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 2w15_1_A DATA FIRST_RESID 2 DATA SEQUENCE RFSPRYIELA VVADHGIFTK YNSNLNTIRT RVHEMLNTVN GFYRSVDVHA DATA SEQUENCE PLANLEVWSK QDLIKVQKDS SKTLKSFGEW RERDLLPRIS HDHAQLLTAV DATA SEQUENCE VFDGNTIGRA YTGGMcDPRH SVGVVRDHSK NNLWVAVTMA HELGHNLGIH DATA SEQUENCE HDTGScScGA KScIMASVLS KVLSYEFSDc SQNQYETYLT NHNPQcILNK DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.011 176.300 -0.481 0.000 0.893 2 R CA 0.000 55.885 56.100 -0.358 0.000 0.921 2 R CB 0.000 29.966 30.300 -0.557 0.000 0.687 3 F N 1.585 121.572 119.950 0.060 0.000 2.450 3 F HA 0.581 5.110 4.527 0.004 0.000 0.332 3 F C 0.221 176.065 175.800 0.072 0.000 1.093 3 F CA -0.548 57.498 58.000 0.077 0.000 1.003 3 F CB 2.169 41.252 39.000 0.139 0.000 1.151 3 F HN -0.163 nan 8.300 nan 0.000 0.474 4 S N 3.133 118.977 115.700 0.240 0.000 2.617 4 S HA 0.499 4.971 4.470 0.004 0.000 0.283 4 S C -2.538 172.171 174.600 0.181 0.000 1.189 4 S CA -1.296 57.005 58.200 0.169 0.000 1.036 4 S CB 1.188 64.458 63.200 0.116 0.000 1.014 4 S HN 0.270 nan 8.310 nan 0.000 0.522 5 P HA 0.232 nan 4.420 nan 0.000 0.268 5 P C -0.823 176.490 177.300 0.022 0.000 1.205 5 P CA -0.282 62.862 63.100 0.073 0.000 0.771 5 P CB 0.425 32.161 31.700 0.060 0.000 0.858 6 R N 2.174 122.623 120.500 -0.085 0.000 2.807 6 R HA 0.520 4.862 4.340 0.004 0.000 0.276 6 R C -0.805 175.322 176.300 -0.288 0.000 0.979 6 R CA -0.807 55.266 56.100 -0.045 0.000 0.928 6 R CB 1.093 31.450 30.300 0.095 0.000 1.191 6 R HN 0.482 nan 8.270 nan 0.000 0.471 7 Y N 1.463 121.834 120.300 0.119 0.000 2.326 7 Y HA 0.499 5.051 4.550 0.003 0.000 0.329 7 Y C 0.163 176.103 175.900 0.067 0.000 0.973 7 Y CA -0.523 57.636 58.100 0.098 0.000 1.162 7 Y CB 1.683 40.178 38.460 0.058 0.000 1.147 7 Y HN 0.333 nan 8.280 nan 0.000 0.456 8 I N 3.618 124.279 120.570 0.151 0.000 2.437 8 I HA 0.266 4.438 4.170 0.004 0.000 0.279 8 I C -0.466 175.723 176.117 0.121 0.000 1.028 8 I CA -0.640 60.718 61.300 0.098 0.000 1.142 8 I CB 1.174 39.167 38.000 -0.011 0.000 1.266 8 I HN 0.551 nan 8.210 nan 0.000 0.461 9 E N 6.625 126.912 120.200 0.144 0.000 2.265 9 E HA 0.298 4.650 4.350 0.004 0.000 0.272 9 E C -0.727 175.985 176.600 0.187 0.000 1.067 9 E CA -0.163 56.326 56.400 0.148 0.000 0.900 9 E CB 1.176 30.959 29.700 0.138 0.000 1.017 9 E HN 0.473 nan 8.360 nan 0.000 0.431 10 L N 2.455 123.773 121.223 0.157 0.000 2.307 10 L HA 0.482 4.824 4.340 0.004 0.000 0.282 10 L C 0.066 177.008 176.870 0.120 0.000 1.051 10 L CA -0.718 54.224 54.840 0.170 0.000 0.804 10 L CB 1.364 43.496 42.059 0.121 0.000 1.197 10 L HN 0.514 nan 8.230 nan 0.000 0.431 11 A N 3.873 126.740 122.820 0.078 0.000 2.304 11 A HA 0.711 5.033 4.320 0.004 0.000 0.323 11 A C -0.631 176.961 177.584 0.013 0.000 1.195 11 A CA -0.464 51.535 52.037 -0.064 0.000 0.826 11 A CB 1.327 20.059 19.000 -0.447 0.000 1.184 11 A HN 0.416 nan 8.150 nan 0.000 0.496 12 V N 2.925 122.845 119.914 0.009 0.000 2.459 12 V HA 0.478 4.600 4.120 0.004 0.000 0.295 12 V C -0.407 175.663 176.094 -0.039 0.000 1.029 12 V CA -0.462 61.838 62.300 -0.000 0.000 0.874 12 V CB 1.651 33.468 31.823 -0.011 0.000 0.985 12 V HN 0.623 nan 8.190 nan 0.000 0.438 13 V N 3.993 123.847 119.914 -0.100 0.000 2.376 13 V HA 0.695 4.817 4.120 0.004 0.000 0.287 13 V C 0.313 176.132 176.094 -0.458 0.000 1.015 13 V CA -0.603 61.527 62.300 -0.283 0.000 0.834 13 V CB 1.554 33.234 31.823 -0.238 0.000 1.001 13 V HN 0.970 nan 8.190 nan 0.000 0.428 14 A N 4.037 126.615 122.820 -0.403 0.000 2.274 14 A HA 0.685 5.007 4.320 0.004 0.000 0.309 14 A C 0.077 177.424 177.584 -0.395 0.000 1.226 14 A CA -0.579 51.276 52.037 -0.304 0.000 0.853 14 A CB 0.393 19.323 19.000 -0.116 0.000 1.146 14 A HN 0.904 nan 8.150 nan 0.000 0.518 15 D N 1.028 121.242 120.400 -0.309 0.000 2.433 15 D HA 0.030 4.672 4.640 0.004 0.000 0.255 15 D C 0.833 177.232 176.300 0.164 0.000 1.226 15 D CA -0.077 53.864 54.000 -0.099 0.000 1.015 15 D CB 0.105 40.891 40.800 -0.022 0.000 1.091 15 D HN 0.600 nan 8.370 nan 0.000 0.527 16 H N -0.851 118.356 119.070 0.229 0.000 2.421 16 H HA 0.050 4.606 4.556 0.001 0.000 0.298 16 H C 2.069 177.510 175.328 0.189 0.000 1.087 16 H CA 2.306 58.484 56.048 0.217 0.000 1.330 16 H CB -0.412 29.452 29.762 0.170 0.000 1.388 16 H HN 0.543 nan 8.280 nan 0.000 0.526 17 G N 0.827 109.694 108.800 0.111 0.000 2.442 17 G HA2 -0.214 3.748 3.960 0.004 0.000 0.219 17 G HA3 -0.214 3.748 3.960 0.004 0.000 0.219 17 G C 1.558 176.433 174.900 -0.041 0.000 1.141 17 G CA 0.925 46.026 45.100 0.002 0.000 0.763 17 G HN 0.347 nan 8.290 nan 0.000 0.554 18 I N 0.126 120.702 120.570 0.011 0.000 2.179 18 I HA -0.079 4.093 4.170 0.004 0.000 0.242 18 I C 2.421 178.617 176.117 0.132 0.000 1.088 18 I CA 0.781 62.124 61.300 0.072 0.000 1.357 18 I CB -1.146 36.914 38.000 0.100 0.000 1.051 18 I HN 0.184 nan 8.210 nan 0.000 0.409 19 F N 2.198 122.114 119.950 -0.057 0.000 2.091 19 F HA -0.288 4.240 4.527 0.001 0.000 0.299 19 F C 2.622 178.344 175.800 -0.130 0.000 1.103 19 F CA 2.271 60.224 58.000 -0.079 0.000 1.228 19 F CB -0.583 38.337 39.000 -0.133 0.000 0.984 19 F HN 0.012 nan 8.300 nan 0.000 0.477 20 T N 0.260 114.686 114.554 -0.214 0.000 2.777 20 T HA -0.221 4.131 4.350 0.004 0.000 0.266 20 T C 1.988 176.534 174.700 -0.258 0.000 1.040 20 T CA 1.595 63.534 62.100 -0.268 0.000 1.141 20 T CB -0.356 68.399 68.868 -0.188 0.000 0.868 20 T HN 0.259 nan 8.240 nan 0.000 0.444 21 K N 0.237 120.474 120.400 -0.272 0.000 2.103 21 K HA -0.136 4.186 4.320 0.004 0.000 0.207 21 K C 0.748 177.003 176.600 -0.576 0.000 1.048 21 K CA 1.405 57.430 56.287 -0.438 0.000 0.930 21 K CB -0.154 32.011 32.500 -0.559 0.000 0.716 21 K HN 0.382 nan 8.250 nan 0.000 0.444 22 Y N 0.953 121.156 120.300 -0.162 0.000 2.645 22 Y HA 0.224 4.778 4.550 0.007 0.000 0.307 22 Y C -0.414 175.349 175.900 -0.229 0.000 1.151 22 Y CA -0.210 57.792 58.100 -0.162 0.000 1.291 22 Y CB -0.546 37.838 38.460 -0.127 0.000 1.135 22 Y HN 0.212 nan 8.280 nan 0.000 0.523 23 N N -0.800 117.780 118.700 -0.201 0.000 2.747 23 N HA -0.287 4.455 4.740 0.004 0.000 0.249 23 N C 0.214 175.519 175.510 -0.342 0.000 1.107 23 N CA 0.626 53.542 53.050 -0.222 0.000 0.707 23 N CB -1.291 37.122 38.487 -0.123 0.000 1.054 23 N HN 0.224 nan 8.380 nan 0.000 0.555 24 S N -2.234 113.052 115.700 -0.689 0.000 3.476 24 S HA -0.258 4.214 4.470 0.004 0.000 0.309 24 S C -0.046 174.275 174.600 -0.466 0.000 1.222 24 S CA 0.876 58.368 58.200 -1.180 0.000 0.922 24 S CB -0.897 61.843 63.200 -0.766 0.000 1.023 24 S HN 0.706 nan 8.310 nan 0.000 0.591 25 N N 1.131 119.687 118.700 -0.241 0.000 2.500 25 N HA 0.374 5.116 4.740 0.004 0.000 0.236 25 N C 0.808 176.309 175.510 -0.016 0.000 1.022 25 N CA -0.368 52.636 53.050 -0.077 0.000 0.935 25 N CB 0.318 38.773 38.487 -0.053 0.000 1.147 25 N HN 0.367 nan 8.380 nan 0.000 0.512 26 L N 2.750 124.003 121.223 0.050 0.000 2.201 26 L HA -0.115 4.227 4.340 0.004 0.000 0.212 26 L C 1.595 178.470 176.870 0.009 0.000 1.105 26 L CA 0.887 55.771 54.840 0.074 0.000 0.775 26 L CB -0.242 41.886 42.059 0.115 0.000 0.913 26 L HN 0.555 nan 8.230 nan 0.000 0.440 27 N N -0.651 118.042 118.700 -0.011 0.000 2.084 27 N HA -0.166 4.576 4.740 0.004 0.000 0.190 27 N C 1.658 177.123 175.510 -0.074 0.000 1.030 27 N CA 1.726 54.754 53.050 -0.037 0.000 0.849 27 N CB -0.224 38.242 38.487 -0.035 0.000 1.012 27 N HN 0.231 nan 8.380 nan 0.000 0.423 28 T N 1.399 115.897 114.554 -0.093 0.000 2.746 28 T HA -0.065 4.287 4.350 0.004 0.000 0.267 28 T C 2.005 176.544 174.700 -0.269 0.000 1.039 28 T CA 0.882 62.878 62.100 -0.173 0.000 1.142 28 T CB -0.257 68.511 68.868 -0.167 0.000 0.866 28 T HN 0.185 nan 8.240 nan 0.000 0.444 29 I N 0.575 121.010 120.570 -0.225 0.000 2.202 29 I HA -0.133 4.039 4.170 0.004 0.000 0.242 29 I C 2.818 178.855 176.117 -0.135 0.000 1.091 29 I CA 1.186 62.352 61.300 -0.223 0.000 1.368 29 I CB -0.358 37.595 38.000 -0.078 0.000 1.058 29 I HN 0.108 nan 8.210 nan 0.000 0.410 30 R N 0.602 121.058 120.500 -0.074 0.000 2.081 30 R HA -0.166 4.176 4.340 0.004 0.000 0.235 30 R C 2.251 178.533 176.300 -0.031 0.000 1.131 30 R CA 2.110 58.188 56.100 -0.036 0.000 0.960 30 R CB -0.287 30.001 30.300 -0.020 0.000 0.856 30 R HN 0.247 nan 8.270 nan 0.000 0.436 31 T N 0.321 114.834 114.554 -0.069 0.000 2.746 31 T HA -0.138 4.215 4.350 0.004 0.000 0.267 31 T C 1.739 176.408 174.700 -0.051 0.000 1.039 31 T CA 1.473 63.540 62.100 -0.056 0.000 1.142 31 T CB -0.219 68.596 68.868 -0.088 0.000 0.866 31 T HN 0.328 nan 8.240 nan 0.000 0.444 32 R N 0.506 120.928 120.500 -0.130 0.000 2.073 32 R HA -0.071 4.272 4.340 0.004 0.000 0.234 32 R C 2.335 178.575 176.300 -0.099 0.000 1.134 32 R CA 1.180 57.189 56.100 -0.151 0.000 0.952 32 R CB -0.496 29.641 30.300 -0.272 0.000 0.850 32 R HN 0.214 nan 8.270 nan 0.000 0.433 33 V N 0.154 120.021 119.914 -0.078 0.000 2.343 33 V HA -0.248 3.874 4.120 0.004 0.000 0.247 33 V C 2.144 178.219 176.094 -0.033 0.000 1.051 33 V CA 2.268 64.538 62.300 -0.051 0.000 1.036 33 V CB -0.700 31.101 31.823 -0.037 0.000 0.654 33 V HN 0.503 nan 8.190 nan 0.000 0.451 34 H N 0.493 119.522 119.070 -0.070 0.000 2.319 34 H HA -0.173 4.385 4.556 0.003 0.000 0.299 34 H C 2.320 177.606 175.328 -0.070 0.000 1.092 34 H CA 2.300 58.313 56.048 -0.058 0.000 1.302 34 H CB 0.046 29.776 29.762 -0.053 0.000 1.373 34 H HN 0.513 nan 8.280 nan 0.000 0.497 35 E N -0.238 119.952 120.200 -0.016 0.000 2.051 35 E HA -0.191 4.161 4.350 0.004 0.000 0.192 35 E C 2.304 178.815 176.600 -0.149 0.000 0.991 35 E CA 1.380 57.732 56.400 -0.079 0.000 0.799 35 E CB -0.060 29.603 29.700 -0.062 0.000 0.748 35 E HN 0.572 nan 8.360 nan 0.000 0.449 36 M N 0.189 119.711 119.600 -0.129 0.000 2.117 36 M HA -0.182 4.300 4.480 0.004 0.000 0.262 36 M C 2.136 178.353 176.300 -0.139 0.000 1.065 36 M CA 1.087 56.311 55.300 -0.127 0.000 1.114 36 M CB -0.217 32.332 32.600 -0.085 0.000 1.361 36 M HN 0.106 nan 8.290 nan 0.000 0.408 37 L N 0.471 121.607 121.223 -0.144 0.000 2.046 37 L HA -0.184 4.158 4.340 0.004 0.000 0.208 37 L C 2.135 178.896 176.870 -0.182 0.000 1.077 37 L CA 1.749 56.505 54.840 -0.139 0.000 0.747 37 L CB -1.349 40.630 42.059 -0.134 0.000 0.896 37 L HN 0.356 nan 8.230 nan 0.000 0.432 38 N N -0.968 117.579 118.700 -0.255 0.000 2.104 38 N HA -0.196 4.547 4.740 0.004 0.000 0.190 38 N C 1.706 177.072 175.510 -0.241 0.000 1.024 38 N CA 2.021 54.931 53.050 -0.234 0.000 0.853 38 N CB -0.093 38.249 38.487 -0.242 0.000 1.008 38 N HN 0.283 nan 8.380 nan 0.000 0.424 39 T N -0.423 113.952 114.554 -0.298 0.000 2.708 39 T HA -0.084 4.268 4.350 0.004 0.000 0.266 39 T C 1.948 176.230 174.700 -0.697 0.000 1.037 39 T CA 1.337 63.129 62.100 -0.513 0.000 1.146 39 T CB -0.469 68.117 68.868 -0.470 0.000 0.865 39 T HN 0.036 nan 8.240 nan 0.000 0.435 40 V N 2.086 121.800 119.914 -0.334 0.000 2.287 40 V HA -0.223 3.899 4.120 0.004 0.000 0.248 40 V C 2.256 178.389 176.094 0.064 0.000 1.053 40 V CA 1.868 64.147 62.300 -0.035 0.000 1.027 40 V CB -0.813 31.063 31.823 0.088 0.000 0.646 40 V HN 0.472 nan 8.190 nan 0.000 0.447 41 N N 0.418 119.095 118.700 -0.038 0.000 2.166 41 N HA -0.118 4.624 4.740 0.004 0.000 0.186 41 N C 1.864 177.362 175.510 -0.020 0.000 1.019 41 N CA 1.388 54.432 53.050 -0.009 0.000 0.856 41 N CB -0.499 37.960 38.487 -0.046 0.000 0.993 41 N HN 0.509 nan 8.380 nan 0.000 0.426 42 G N -0.170 108.553 108.800 -0.130 0.000 2.418 42 G HA2 -0.208 3.754 3.960 0.004 0.000 0.217 42 G HA3 -0.208 3.754 3.960 0.004 0.000 0.217 42 G C 0.961 175.868 174.900 0.011 0.000 1.158 42 G CA 0.441 45.474 45.100 -0.111 0.000 0.771 42 G HN 0.183 nan 8.290 nan 0.000 0.545 43 F N -0.246 119.703 119.950 -0.003 0.000 2.216 43 F HA 0.099 4.627 4.527 0.003 0.000 0.300 43 F C 2.056 177.814 175.800 -0.071 0.000 1.085 43 F CA -0.046 57.902 58.000 -0.086 0.000 1.326 43 F CB -0.799 38.080 39.000 -0.201 0.000 1.027 43 F HN 0.152 nan 8.300 nan 0.000 0.497 44 Y N -0.861 119.558 120.300 0.198 0.000 2.490 44 Y HA 0.053 4.605 4.550 0.003 0.000 0.281 44 Y C 2.252 178.091 175.900 -0.103 0.000 1.174 44 Y CA 0.058 58.178 58.100 0.033 0.000 1.295 44 Y CB -0.298 38.116 38.460 -0.075 0.000 1.062 44 Y HN -0.167 nan 8.280 nan 0.000 0.522 45 R N 0.572 121.093 120.500 0.035 0.000 2.120 45 R HA -0.142 4.201 4.340 0.004 0.000 0.234 45 R C 2.324 178.619 176.300 -0.008 0.000 1.123 45 R CA 1.551 57.626 56.100 -0.042 0.000 0.975 45 R CB -0.431 29.860 30.300 -0.015 0.000 0.866 45 R HN 0.294 nan 8.270 nan 0.000 0.446 46 S N -0.900 114.812 115.700 0.020 0.000 2.447 46 S HA -0.084 4.388 4.470 0.004 0.000 0.233 46 S C 1.486 176.088 174.600 0.003 0.000 1.006 46 S CA 0.917 59.143 58.200 0.043 0.000 0.957 46 S CB -0.110 63.131 63.200 0.068 0.000 0.773 46 S HN 0.221 nan 8.310 nan 0.000 0.507 47 V N -2.640 117.182 119.914 -0.154 0.000 3.319 47 V HA 0.389 4.511 4.120 0.004 0.000 0.317 47 V C 0.248 176.255 176.094 -0.144 0.000 1.411 47 V CA 0.265 62.319 62.300 -0.409 0.000 1.112 47 V CB -0.756 30.523 31.823 -0.907 0.000 1.031 47 V HN 0.298 nan 8.190 nan 0.000 0.448 48 D N 0.272 120.641 120.400 -0.051 0.000 2.723 48 D HA -0.158 4.484 4.640 0.004 0.000 0.236 48 D C -0.222 176.001 176.300 -0.127 0.000 1.138 48 D CA 0.934 54.912 54.000 -0.036 0.000 0.676 48 D CB -1.168 39.712 40.800 0.133 0.000 1.069 48 D HN 0.463 nan 8.370 nan 0.000 0.430 49 V N 2.131 121.908 119.914 -0.229 0.000 2.427 49 V HA 0.362 4.484 4.120 0.004 0.000 0.286 49 V C 0.451 176.274 176.094 -0.451 0.000 1.034 49 V CA -0.542 61.605 62.300 -0.255 0.000 0.893 49 V CB 1.830 33.509 31.823 -0.240 0.000 0.982 49 V HN 0.185 nan 8.190 nan 0.000 0.452 50 H N 3.541 122.468 119.070 -0.237 0.000 2.466 50 H HA 0.644 5.202 4.556 0.004 0.000 0.338 50 H C -0.184 175.094 175.328 -0.084 0.000 1.091 50 H CA -0.481 55.482 56.048 -0.142 0.000 1.207 50 H CB 2.133 31.799 29.762 -0.161 0.000 1.466 50 H HN 0.681 nan 8.280 nan 0.000 0.493 51 A N 5.627 128.465 122.820 0.029 0.000 2.978 51 A HA 0.318 4.640 4.320 0.004 0.000 0.341 51 A C -2.596 175.020 177.584 0.054 0.000 1.105 51 A CA -1.483 50.560 52.037 0.010 0.000 0.819 51 A CB 0.184 19.129 19.000 -0.092 0.000 1.080 51 A HN 0.334 nan 8.150 nan 0.000 0.476 52 P HA 0.148 nan 4.420 nan 0.000 0.272 52 P C -0.294 177.049 177.300 0.071 0.000 1.223 52 P CA -0.236 62.916 63.100 0.088 0.000 0.784 52 P CB 0.895 32.661 31.700 0.111 0.000 0.923 53 L N 2.313 123.569 121.223 0.054 0.000 2.295 53 L HA 0.342 4.685 4.340 0.004 0.000 0.288 53 L C 1.329 178.236 176.870 0.062 0.000 1.079 53 L CA -0.001 54.870 54.840 0.053 0.000 0.830 53 L CB -0.154 41.929 42.059 0.040 0.000 1.200 53 L HN 0.494 nan 8.230 nan 0.000 0.438 54 A N 4.729 127.592 122.820 0.073 0.000 1.897 54 A HA 0.043 4.365 4.320 0.004 0.000 0.215 54 A C 0.937 178.554 177.584 0.055 0.000 1.181 54 A CA 0.894 52.976 52.037 0.075 0.000 0.620 54 A CB -0.222 18.845 19.000 0.112 0.000 0.821 54 A HN 0.793 nan 8.150 nan 0.000 0.443 55 N N -1.470 117.254 118.700 0.039 0.000 2.710 55 N HA 0.320 5.063 4.740 0.004 0.000 0.257 55 N C -2.394 173.127 175.510 0.019 0.000 1.140 55 N CA -0.539 52.528 53.050 0.029 0.000 0.953 55 N CB 1.344 39.842 38.487 0.020 0.000 1.664 55 N HN 0.129 nan 8.380 nan 0.000 0.497 56 L N 2.405 123.642 121.223 0.024 0.000 2.325 56 L HA 0.544 4.887 4.340 0.004 0.000 0.281 56 L C -0.407 176.477 176.870 0.024 0.000 1.004 56 L CA -0.209 54.639 54.840 0.014 0.000 0.823 56 L CB 1.251 43.318 42.059 0.013 0.000 1.236 56 L HN 0.617 nan 8.230 nan 0.000 0.415 57 E N 3.753 123.961 120.200 0.014 0.000 2.183 57 E HA 0.659 5.011 4.350 0.004 0.000 0.271 57 E C -1.728 174.850 176.600 -0.038 0.000 0.919 57 E CA -0.769 55.658 56.400 0.044 0.000 0.781 57 E CB 1.741 31.520 29.700 0.132 0.000 1.140 57 E HN 0.522 nan 8.360 nan 0.000 0.402 58 V N 4.520 124.447 119.914 0.022 0.000 2.487 58 V HA 0.238 4.361 4.120 0.004 0.000 0.298 58 V C -0.777 175.387 176.094 0.117 0.000 1.028 58 V CA -0.857 61.443 62.300 -0.000 0.000 0.860 58 V CB 1.247 33.103 31.823 0.055 0.000 0.991 58 V HN 0.760 nan 8.190 nan 0.000 0.427 59 W N 4.007 125.276 121.300 -0.050 0.000 2.081 59 W HA 0.273 4.933 4.660 0.001 0.000 0.433 59 W C 1.459 177.894 176.519 -0.141 0.000 0.876 59 W CA -0.829 56.472 57.345 -0.074 0.000 1.631 59 W CB -0.199 29.234 29.460 -0.045 0.000 1.757 59 W HN 0.835 nan 8.180 nan 0.000 0.298 60 S N -0.352 115.238 115.700 -0.183 0.000 2.527 60 S HA -0.076 4.396 4.470 0.004 0.000 0.222 60 S C 1.595 175.986 174.600 -0.349 0.000 0.985 60 S CA 0.556 58.234 58.200 -0.871 0.000 0.921 60 S CB 0.446 63.050 63.200 -0.994 0.000 0.772 60 S HN 0.431 nan 8.310 nan 0.000 0.529 61 K N 0.772 121.089 120.400 -0.137 0.000 2.216 61 K HA 0.139 4.461 4.320 0.004 0.000 0.207 61 K C 0.512 176.883 176.600 -0.381 0.000 1.041 61 K CA 0.512 56.706 56.287 -0.154 0.000 0.966 61 K CB 0.231 32.658 32.500 -0.122 0.000 0.955 61 K HN 0.471 nan 8.250 nan 0.000 0.468 62 Q N 0.453 120.044 119.800 -0.348 0.000 2.633 62 Q HA 0.188 4.530 4.340 0.004 0.000 0.289 62 Q C -1.799 174.027 176.000 -0.289 0.000 0.940 62 Q CA -0.780 54.755 55.803 -0.447 0.000 0.785 62 Q CB 0.670 29.211 28.738 -0.329 0.000 1.467 62 Q HN -0.044 nan 8.270 nan 0.000 0.401 63 D N 1.489 121.771 120.400 -0.197 0.000 2.424 63 D HA 0.180 4.822 4.640 0.004 0.000 0.244 63 D C 0.884 176.775 176.300 -0.682 0.000 1.134 63 D CA 0.057 53.906 54.000 -0.251 0.000 0.881 63 D CB 0.912 41.716 40.800 0.006 0.000 1.191 63 D HN 0.488 nan 8.370 nan 0.000 0.445 64 L N 2.020 122.311 121.223 -1.553 0.000 2.567 64 L HA 0.196 4.538 4.340 0.004 0.000 0.225 64 L C 0.971 177.394 176.870 -0.746 0.000 1.119 64 L CA 0.259 54.389 54.840 -1.184 0.000 0.871 64 L CB -0.304 40.870 42.059 -1.476 0.000 1.036 64 L HN 0.374 nan 8.230 nan 0.000 0.459 65 I N -4.078 116.135 120.570 -0.594 0.000 3.042 65 I HA 0.494 4.666 4.170 0.004 0.000 0.310 65 I C -0.381 175.698 176.117 -0.064 0.000 1.117 65 I CA -1.304 59.893 61.300 -0.172 0.000 1.003 65 I CB 1.788 39.795 38.000 0.012 0.000 1.228 65 I HN -0.297 nan 8.210 nan 0.000 0.443 66 K N 3.081 123.485 120.400 0.007 0.000 2.349 66 K HA 0.343 4.665 4.320 0.004 0.000 0.289 66 K C -1.133 175.522 176.600 0.091 0.000 1.064 66 K CA -0.199 56.111 56.287 0.037 0.000 0.947 66 K CB 0.511 33.032 32.500 0.035 0.000 1.007 66 K HN 0.533 nan 8.250 nan 0.000 0.478 67 V N 6.591 126.568 119.914 0.106 0.000 2.372 67 V HA 0.126 4.249 4.120 0.004 0.000 0.261 67 V C 0.290 176.460 176.094 0.127 0.000 1.055 67 V CA -0.341 62.041 62.300 0.138 0.000 0.930 67 V CB 0.276 32.173 31.823 0.123 0.000 1.031 67 V HN 0.735 nan 8.190 nan 0.000 0.479 68 Q N 3.262 123.161 119.800 0.165 0.000 2.227 68 Q HA 0.364 4.706 4.340 0.004 0.000 0.245 68 Q C 0.745 176.889 176.000 0.240 0.000 0.926 68 Q CA -0.672 55.222 55.803 0.152 0.000 0.895 68 Q CB 1.889 30.699 28.738 0.120 0.000 1.230 68 Q HN 0.533 nan 8.270 nan 0.000 0.450 69 K N 0.471 120.982 120.400 0.184 0.000 2.211 69 K HA -0.105 4.218 4.320 0.004 0.000 0.203 69 K C 0.303 177.054 176.600 0.252 0.000 1.050 69 K CA 0.621 57.055 56.287 0.245 0.000 0.945 69 K CB 0.158 32.736 32.500 0.130 0.000 0.732 69 K HN 0.525 nan 8.250 nan 0.000 0.451 70 D N 0.913 121.391 120.400 0.131 0.000 2.348 70 D HA -0.025 4.618 4.640 0.004 0.000 0.259 70 D C 0.870 177.137 176.300 -0.055 0.000 1.296 70 D CA 0.035 54.056 54.000 0.035 0.000 0.931 70 D CB 0.984 41.798 40.800 0.024 0.000 1.067 70 D HN 0.108 nan 8.370 nan 0.000 0.503 71 S N 2.134 117.673 115.700 -0.267 0.000 2.419 71 S HA -0.161 4.312 4.470 0.004 0.000 0.233 71 S C 1.854 176.231 174.600 -0.372 0.000 1.016 71 S CA 0.849 58.632 58.200 -0.695 0.000 0.974 71 S CB -0.049 62.474 63.200 -1.128 0.000 0.786 71 S HN 0.332 nan 8.310 nan 0.000 0.492 72 S N 2.190 117.758 115.700 -0.221 0.000 2.368 72 S HA -0.020 4.452 4.470 0.004 0.000 0.225 72 S C 1.891 176.447 174.600 -0.073 0.000 1.030 72 S CA 1.258 59.366 58.200 -0.154 0.000 0.999 72 S CB -0.268 62.869 63.200 -0.105 0.000 0.844 72 S HN 0.622 nan 8.310 nan 0.000 0.459 73 K N 0.571 120.953 120.400 -0.029 0.000 2.057 73 K HA -0.023 4.299 4.320 0.004 0.000 0.206 73 K C 2.279 178.922 176.600 0.072 0.000 1.050 73 K CA 1.460 57.768 56.287 0.034 0.000 0.935 73 K CB -0.400 32.127 32.500 0.045 0.000 0.715 73 K HN 0.240 nan 8.250 nan 0.000 0.439 74 T N 1.968 116.558 114.554 0.060 0.000 2.777 74 T HA -0.113 4.239 4.350 0.004 0.000 0.266 74 T C 1.727 176.521 174.700 0.155 0.000 1.040 74 T CA 0.891 63.074 62.100 0.137 0.000 1.141 74 T CB -0.175 68.814 68.868 0.202 0.000 0.868 74 T HN 0.085 nan 8.240 nan 0.000 0.444 75 L N 1.559 122.805 121.223 0.038 0.000 2.012 75 L HA -0.040 4.303 4.340 0.004 0.000 0.210 75 L C 2.333 179.335 176.870 0.220 0.000 1.073 75 L CA 1.939 56.817 54.840 0.064 0.000 0.748 75 L CB -0.527 41.415 42.059 -0.196 0.000 0.891 75 L HN 0.090 nan 8.230 nan 0.000 0.431 76 K N -1.101 119.408 120.400 0.182 0.000 2.026 76 K HA -0.157 4.166 4.320 0.004 0.000 0.208 76 K C 2.072 178.842 176.600 0.283 0.000 1.048 76 K CA 1.757 58.214 56.287 0.284 0.000 0.929 76 K CB -0.174 32.447 32.500 0.201 0.000 0.713 76 K HN 0.395 nan 8.250 nan 0.000 0.439 77 S N 0.386 116.235 115.700 0.249 0.000 2.382 77 S HA -0.130 4.342 4.470 0.004 0.000 0.228 77 S C 1.513 176.332 174.600 0.366 0.000 1.027 77 S CA 1.173 59.529 58.200 0.260 0.000 0.991 77 S CB -0.387 62.946 63.200 0.221 0.000 0.823 77 S HN 0.377 nan 8.310 nan 0.000 0.469 78 F N 2.533 122.641 119.950 0.262 0.000 2.146 78 F HA 0.053 4.582 4.527 0.004 0.000 0.298 78 F C 2.269 178.310 175.800 0.401 0.000 1.096 78 F CA 1.098 59.306 58.000 0.346 0.000 1.275 78 F CB -1.026 38.128 39.000 0.256 0.000 1.008 78 F HN 0.207 nan 8.300 nan 0.000 0.480 79 G N -0.285 108.692 108.800 0.296 0.000 2.440 79 G HA2 -0.261 3.701 3.960 0.004 0.000 0.218 79 G HA3 -0.261 3.701 3.960 0.004 0.000 0.218 79 G C 1.547 176.490 174.900 0.071 0.000 1.154 79 G CA 0.946 46.150 45.100 0.173 0.000 0.767 79 G HN 0.449 nan 8.290 nan 0.000 0.552 80 E N -0.823 119.462 120.200 0.142 0.000 2.077 80 E HA -0.149 4.203 4.350 0.004 0.000 0.193 80 E C 2.033 178.682 176.600 0.082 0.000 0.989 80 E CA 0.981 57.436 56.400 0.092 0.000 0.800 80 E CB -0.246 29.530 29.700 0.127 0.000 0.746 80 E HN 0.659 nan 8.360 nan 0.000 0.452 81 W N 1.999 123.284 121.300 -0.025 0.000 2.388 81 W HA -0.130 4.534 4.660 0.007 0.000 0.294 81 W C 2.293 178.757 176.519 -0.092 0.000 1.212 81 W CA 1.165 58.493 57.345 -0.028 0.000 1.271 81 W CB 0.101 29.593 29.460 0.053 0.000 1.126 81 W HN -0.157 nan 8.180 nan 0.000 0.535 82 R N 1.280 121.639 120.500 -0.235 0.000 2.081 82 R HA -0.220 4.122 4.340 0.004 0.000 0.235 82 R C 2.045 178.138 176.300 -0.345 0.000 1.131 82 R CA 2.226 58.057 56.100 -0.448 0.000 0.960 82 R CB -0.986 29.099 30.300 -0.357 0.000 0.856 82 R HN 0.469 nan 8.270 nan 0.000 0.436 83 E N 0.151 120.215 120.200 -0.227 0.000 2.051 83 E HA -0.222 4.130 4.350 0.004 0.000 0.192 83 E C 2.211 178.686 176.600 -0.208 0.000 0.991 83 E CA 1.107 57.395 56.400 -0.187 0.000 0.799 83 E CB -0.104 29.509 29.700 -0.144 0.000 0.748 83 E HN 0.257 nan 8.360 nan 0.000 0.449 84 R N -0.305 120.061 120.500 -0.223 0.000 2.093 84 R HA -0.098 4.244 4.340 0.004 0.000 0.224 84 R C 1.447 177.590 176.300 -0.261 0.000 1.101 84 R CA 1.953 57.939 56.100 -0.191 0.000 0.979 84 R CB 0.045 30.271 30.300 -0.124 0.000 0.877 84 R HN 0.163 nan 8.270 nan 0.000 0.441 85 D N -1.177 118.935 120.400 -0.480 0.000 2.716 85 D HA -0.037 4.605 4.640 0.004 0.000 0.273 85 D C 1.600 177.572 176.300 -0.547 0.000 1.024 85 D CA 0.023 53.703 54.000 -0.533 0.000 0.944 85 D CB 0.206 40.547 40.800 -0.765 0.000 1.186 85 D HN 0.084 nan 8.370 nan 0.000 0.485 86 L N 0.449 121.180 121.223 -0.820 0.000 2.049 86 L HA 0.138 4.480 4.340 0.004 0.000 0.203 86 L C 1.922 178.701 176.870 -0.152 0.000 1.074 86 L CA 1.187 55.721 54.840 -0.510 0.000 0.749 86 L CB -0.730 40.946 42.059 -0.638 0.000 0.907 86 L HN 0.164 nan 8.230 nan 0.000 0.439 87 L N 0.351 121.512 121.223 -0.104 0.000 2.079 87 L HA -0.092 4.251 4.340 0.004 0.000 0.210 87 L C -0.572 176.267 176.870 -0.053 0.000 1.081 87 L CA 1.966 56.791 54.840 -0.025 0.000 0.752 87 L CB -1.716 40.265 42.059 -0.130 0.000 0.896 87 L HN 0.204 nan 8.230 nan 0.000 0.433 88 P HA -0.089 nan 4.420 nan 0.000 0.223 88 P C 1.407 178.685 177.300 -0.038 0.000 1.151 88 P CA 1.261 64.322 63.100 -0.065 0.000 0.787 88 P CB 0.046 31.698 31.700 -0.079 0.000 0.788 89 R N -1.490 118.989 120.500 -0.034 0.000 2.128 89 R HA 0.170 4.512 4.340 0.004 0.000 0.211 89 R C 0.284 176.598 176.300 0.024 0.000 1.067 89 R CA 0.684 56.779 56.100 -0.007 0.000 1.010 89 R CB 0.354 30.646 30.300 -0.012 0.000 0.922 89 R HN 0.110 nan 8.270 nan 0.000 0.457 90 I N 1.036 121.637 120.570 0.052 0.000 2.500 90 I HA 0.162 4.335 4.170 0.004 0.000 0.286 90 I C -0.634 175.611 176.117 0.213 0.000 1.063 90 I CA -0.429 60.929 61.300 0.098 0.000 1.062 90 I CB 2.043 40.076 38.000 0.055 0.000 1.223 90 I HN -0.095 nan 8.210 nan 0.000 0.435 91 S N 7.272 123.061 115.700 0.148 0.000 2.481 91 S HA 0.472 4.944 4.470 0.004 0.000 0.276 91 S C -0.265 174.456 174.600 0.202 0.000 1.247 91 S CA -0.246 58.025 58.200 0.119 0.000 1.053 91 S CB 0.053 63.286 63.200 0.054 0.000 0.925 91 S HN 0.699 nan 8.310 nan 0.000 0.491 92 H N 0.978 120.060 119.070 0.019 0.000 2.987 92 H HA 0.331 4.889 4.556 0.004 0.000 0.316 92 H C -1.185 174.174 175.328 0.051 0.000 1.380 92 H CA -0.808 55.266 56.048 0.043 0.000 1.160 92 H CB 0.464 30.257 29.762 0.051 0.000 1.865 92 H HN 0.391 nan 8.280 nan 0.000 0.521 93 D N -0.309 120.126 120.400 0.058 0.000 2.338 93 D HA 0.023 4.665 4.640 0.004 0.000 0.208 93 D C 0.032 176.422 176.300 0.151 0.000 0.997 93 D CA 1.017 55.043 54.000 0.043 0.000 0.880 93 D CB 0.825 41.686 40.800 0.102 0.000 0.980 93 D HN 0.577 nan 8.370 nan 0.000 0.509 94 H N -0.439 118.742 119.070 0.185 0.000 3.085 94 H HA 0.550 5.108 4.556 0.004 0.000 0.356 94 H C -1.761 173.783 175.328 0.361 0.000 1.178 94 H CA -0.609 55.574 56.048 0.225 0.000 1.214 94 H CB 1.595 31.439 29.762 0.136 0.000 1.881 94 H HN -0.074 nan 8.280 nan 0.000 0.538 95 A N 3.901 126.658 122.820 -0.104 0.000 2.365 95 A HA 0.621 4.943 4.320 0.004 0.000 0.318 95 A C -1.153 176.491 177.584 0.101 0.000 1.091 95 A CA -0.758 51.334 52.037 0.092 0.000 0.763 95 A CB 1.679 20.799 19.000 0.199 0.000 1.248 95 A HN 0.709 nan 8.150 nan 0.000 0.442 96 Q N 0.668 120.577 119.800 0.183 0.000 2.340 96 Q HA 0.471 4.813 4.340 0.004 0.000 0.268 96 Q C -1.427 174.506 176.000 -0.112 0.000 1.031 96 Q CA -0.891 54.969 55.803 0.096 0.000 0.804 96 Q CB 2.699 31.502 28.738 0.108 0.000 1.286 96 Q HN 0.665 nan 8.270 nan 0.000 0.448 97 L N 3.454 124.329 121.223 -0.579 0.000 2.290 97 L HA 0.341 4.683 4.340 0.004 0.000 0.284 97 L C -1.350 175.301 176.870 -0.366 0.000 1.078 97 L CA -0.331 54.036 54.840 -0.788 0.000 0.815 97 L CB 0.656 41.903 42.059 -1.354 0.000 1.162 97 L HN 0.531 nan 8.230 nan 0.000 0.435 98 L N 5.492 126.542 121.223 -0.288 0.000 2.272 98 L HA 0.621 4.963 4.340 0.004 0.000 0.289 98 L C -0.433 176.326 176.870 -0.186 0.000 1.032 98 L CA 0.490 55.230 54.840 -0.166 0.000 0.810 98 L CB 1.297 43.287 42.059 -0.114 0.000 1.205 98 L HN 0.742 nan 8.230 nan 0.000 0.422 99 T N 3.886 118.347 114.554 -0.155 0.000 2.893 99 T HA 0.550 4.902 4.350 0.004 0.000 0.291 99 T C 0.698 175.291 174.700 -0.178 0.000 1.028 99 T CA 0.031 62.020 62.100 -0.184 0.000 0.995 99 T CB 1.881 70.594 68.868 -0.258 0.000 1.051 99 T HN 0.621 nan 8.240 nan 0.000 0.470 100 A N 1.883 124.614 122.820 -0.149 0.000 2.218 100 A HA 0.377 4.699 4.320 0.004 0.000 0.209 100 A C 0.961 178.426 177.584 -0.199 0.000 1.168 100 A CA 0.081 52.028 52.037 -0.150 0.000 0.804 100 A CB -0.166 18.761 19.000 -0.121 0.000 0.834 100 A HN 0.632 nan 8.150 nan 0.000 0.482 101 V N 0.968 120.716 119.914 -0.276 0.000 2.673 101 V HA -0.008 4.114 4.120 0.004 0.000 0.303 101 V C 0.441 176.287 176.094 -0.413 0.000 1.046 101 V CA 0.134 62.245 62.300 -0.315 0.000 1.126 101 V CB 1.292 32.925 31.823 -0.318 0.000 0.934 101 V HN 0.164 nan 8.190 nan 0.000 0.487 102 V N 6.819 126.601 119.914 -0.221 0.000 2.352 102 V HA 0.184 4.306 4.120 0.004 0.000 0.253 102 V C 0.157 176.220 176.094 -0.051 0.000 1.083 102 V CA -0.293 61.927 62.300 -0.134 0.000 0.993 102 V CB -0.769 31.022 31.823 -0.054 0.000 1.111 102 V HN 0.541 nan 8.190 nan 0.000 0.490 103 F N 2.260 122.208 119.950 -0.003 0.000 2.553 103 F HA 0.146 4.674 4.527 0.002 0.000 0.356 103 F C 1.197 176.991 175.800 -0.010 0.000 1.142 103 F CA -0.488 57.507 58.000 -0.007 0.000 1.322 103 F CB 0.018 39.010 39.000 -0.014 0.000 1.126 103 F HN 0.450 nan 8.300 nan 0.000 0.599 104 D N 0.998 121.522 120.400 0.208 0.000 2.449 104 D HA 0.233 4.876 4.640 0.004 0.000 0.236 104 D C 1.214 177.556 176.300 0.070 0.000 1.149 104 D CA 1.449 55.508 54.000 0.098 0.000 0.878 104 D CB 0.507 41.345 40.800 0.063 0.000 1.198 104 D HN 0.804 nan 8.370 nan 0.000 0.446 105 G N 2.160 110.983 108.800 0.040 0.000 2.153 105 G HA2 -0.435 3.527 3.960 0.004 0.000 0.252 105 G HA3 -0.435 3.527 3.960 0.004 0.000 0.252 105 G C 0.646 175.554 174.900 0.013 0.000 0.994 105 G CA 0.625 45.736 45.100 0.018 0.000 0.698 105 G HN 0.942 nan 8.290 nan 0.000 0.521 106 N N -1.311 117.406 118.700 0.029 0.000 2.714 106 N HA -0.202 4.540 4.740 0.004 0.000 0.250 106 N C 0.303 175.818 175.510 0.008 0.000 1.117 106 N CA 0.847 53.905 53.050 0.014 0.000 0.719 106 N CB -1.058 37.420 38.487 -0.016 0.000 1.081 106 N HN 0.573 nan 8.380 nan 0.000 0.557 107 T N 0.963 115.546 114.554 0.048 0.000 2.888 107 T HA 0.245 4.598 4.350 0.004 0.000 0.301 107 T C 1.658 176.439 174.700 0.135 0.000 1.001 107 T CA 0.103 62.226 62.100 0.038 0.000 1.147 107 T CB 0.764 69.626 68.868 -0.009 0.000 0.931 107 T HN 0.378 nan 8.240 nan 0.000 0.541 108 I N -0.004 120.589 120.570 0.038 0.000 4.139 108 I HA 0.593 4.766 4.170 0.004 0.000 0.335 108 I C 0.745 176.954 176.117 0.153 0.000 1.327 108 I CA -0.451 60.888 61.300 0.065 0.000 1.112 108 I CB 0.467 38.294 38.000 -0.289 0.000 1.058 108 I HN 0.637 nan 8.210 nan 0.000 0.396 109 G N 1.076 109.930 108.800 0.089 0.000 2.547 109 G HA2 0.662 4.625 3.960 0.004 0.000 0.291 109 G HA3 0.662 4.625 3.960 0.004 0.000 0.291 109 G C -1.778 173.129 174.900 0.011 0.000 1.471 109 G CA -0.736 44.425 45.100 0.102 0.000 0.798 109 G HN 0.019 nan 8.290 nan 0.000 0.504 110 R N -0.962 119.536 120.500 -0.004 0.000 2.710 110 R HA 0.919 5.261 4.340 0.004 0.000 0.270 110 R C -0.789 175.502 176.300 -0.014 0.000 1.021 110 R CA -0.340 55.721 56.100 -0.066 0.000 0.889 110 R CB 1.680 31.843 30.300 -0.229 0.000 1.243 110 R HN 1.636 nan 8.270 nan 0.000 0.464 111 A N 0.822 123.595 122.820 -0.079 0.000 2.612 111 A HA 0.626 4.948 4.320 0.004 0.000 0.293 111 A C -1.782 175.679 177.584 -0.206 0.000 1.075 111 A CA -0.731 51.281 52.037 -0.041 0.000 0.680 111 A CB 0.930 20.038 19.000 0.179 0.000 1.279 111 A HN 0.486 nan 8.150 nan 0.000 0.411 112 Y N 0.868 121.171 120.300 0.005 0.000 2.411 112 Y HA 0.337 4.890 4.550 0.004 0.000 0.333 112 Y C 1.344 177.188 175.900 -0.093 0.000 1.186 112 Y CA 0.871 58.923 58.100 -0.079 0.000 1.381 112 Y CB 0.766 39.190 38.460 -0.060 0.000 1.273 112 Y HN 0.543 nan 8.280 nan 0.000 0.546 113 T N 2.749 117.293 114.554 -0.017 0.000 2.794 113 T HA 0.360 4.713 4.350 0.004 0.000 0.296 113 T C 0.841 175.503 174.700 -0.063 0.000 0.949 113 T CA 0.345 62.379 62.100 -0.109 0.000 1.101 113 T CB 0.380 69.108 68.868 -0.232 0.000 0.905 113 T HN 1.018 nan 8.240 nan 0.000 0.516 114 G N 2.714 111.417 108.800 -0.163 0.000 2.249 114 G HA2 -0.212 3.750 3.960 0.004 0.000 0.273 114 G HA3 -0.212 3.750 3.960 0.004 0.000 0.273 114 G C 0.820 175.727 174.900 0.012 0.000 1.036 114 G CA 0.048 45.030 45.100 -0.197 0.000 0.824 114 G HN 1.090 nan 8.290 nan 0.000 0.504 115 G N -0.824 108.013 108.800 0.062 0.000 3.189 115 G HA2 0.395 4.357 3.960 0.004 0.000 0.225 115 G HA3 0.395 4.357 3.960 0.004 0.000 0.225 115 G C 0.712 175.716 174.900 0.173 0.000 1.159 115 G CA 0.529 45.722 45.100 0.155 0.000 0.763 115 G HN 0.643 nan 8.290 nan 0.000 0.549 116 M N 0.608 120.300 119.600 0.153 0.000 2.261 116 M HA 0.211 4.693 4.480 0.004 0.000 0.350 116 M C 1.163 177.565 176.300 0.171 0.000 1.343 116 M CA 0.018 55.426 55.300 0.180 0.000 1.003 116 M CB -0.467 32.230 32.600 0.162 0.000 1.848 116 M HN 0.288 nan 8.290 nan 0.000 0.456 117 c N 1.022 119.704 118.600 0.137 0.000 5.467 117 c HA -0.191 4.381 4.570 0.004 0.000 0.269 117 c C 0.613 174.720 174.090 0.029 0.000 1.868 117 c CA 0.647 57.020 56.329 0.073 0.000 1.676 117 c CB -2.829 39.726 42.510 0.074 0.000 2.513 117 c HN 0.963 nan 8.230 nan 0.000 0.533 118 D N 1.644 122.067 120.400 0.039 0.000 2.424 118 D HA 0.139 4.781 4.640 0.004 0.000 0.244 118 D C -1.043 175.198 176.300 -0.098 0.000 1.134 118 D CA -0.763 53.217 54.000 -0.035 0.000 0.881 118 D CB 1.355 42.136 40.800 -0.032 0.000 1.191 118 D HN 0.154 nan 8.370 nan 0.000 0.445 119 P HA -0.097 nan 4.420 nan 0.000 0.215 119 P C 1.117 178.308 177.300 -0.183 0.000 1.153 119 P CA 1.312 64.317 63.100 -0.158 0.000 0.853 119 P CB 0.287 31.894 31.700 -0.154 0.000 0.788 120 R N -2.310 118.016 120.500 -0.290 0.000 2.189 120 R HA 0.088 4.431 4.340 0.004 0.000 0.203 120 R C 1.796 177.976 176.300 -0.200 0.000 1.012 120 R CA 0.664 56.599 56.100 -0.275 0.000 1.015 120 R CB -0.315 29.760 30.300 -0.375 0.000 0.938 120 R HN 0.432 nan 8.270 nan 0.000 0.472 121 H N -1.308 117.621 119.070 -0.235 0.000 2.551 121 H HA 0.173 4.731 4.556 0.003 0.000 0.271 121 H C 0.501 175.850 175.328 0.035 0.000 0.984 121 H CA -0.264 55.568 56.048 -0.359 0.000 1.164 121 H CB 0.777 30.213 29.762 -0.542 0.000 1.437 121 H HN -0.087 nan 8.280 nan 0.000 0.550 122 S N 2.012 117.802 115.700 0.151 0.000 3.811 122 S HA 0.195 4.667 4.470 0.004 0.000 0.205 122 S C -0.122 174.519 174.600 0.069 0.000 1.445 122 S CA -0.506 57.834 58.200 0.233 0.000 1.097 122 S CB -1.129 62.176 63.200 0.175 0.000 1.350 122 S HN 0.317 nan 8.310 nan 0.000 0.471 123 V N -0.938 119.081 119.914 0.175 0.000 3.147 123 V HA 1.059 5.181 4.120 0.004 0.000 0.306 123 V C -0.045 176.217 176.094 0.281 0.000 1.209 123 V CA -0.548 61.807 62.300 0.091 0.000 1.023 123 V CB 1.544 33.580 31.823 0.355 0.000 1.059 123 V HN 0.343 nan 8.190 nan 0.000 0.435 124 G N 0.119 109.064 108.800 0.243 0.000 2.694 124 G HA2 0.826 4.788 3.960 0.004 0.000 0.290 124 G HA3 0.826 4.788 3.960 0.004 0.000 0.290 124 G C -1.072 173.894 174.900 0.109 0.000 1.386 124 G CA -0.251 44.983 45.100 0.224 0.000 0.872 124 G HN 2.030 nan 8.290 nan 0.000 0.475 125 V N -2.090 117.852 119.914 0.048 0.000 2.735 125 V HA 0.888 5.010 4.120 0.004 0.000 0.310 125 V C -0.914 175.248 176.094 0.113 0.000 1.061 125 V CA -1.039 61.255 62.300 -0.009 0.000 0.913 125 V CB 1.535 33.361 31.823 0.005 0.000 1.005 125 V HN 0.700 nan 8.190 nan 0.000 0.428 126 V N 4.431 124.416 119.914 0.119 0.000 2.569 126 V HA 0.538 4.660 4.120 0.004 0.000 0.301 126 V C 0.083 176.261 176.094 0.140 0.000 1.044 126 V CA -0.637 61.760 62.300 0.161 0.000 0.874 126 V CB 1.668 33.553 31.823 0.104 0.000 1.002 126 V HN 1.088 nan 8.190 nan 0.000 0.424 127 R N 2.231 122.852 120.500 0.202 0.000 2.438 127 R HA 0.199 4.541 4.340 0.004 0.000 0.287 127 R C -0.198 176.165 176.300 0.104 0.000 1.077 127 R CA -0.423 55.703 56.100 0.044 0.000 1.034 127 R CB 0.615 30.938 30.300 0.039 0.000 0.993 127 R HN 0.786 nan 8.270 nan 0.000 0.459 128 D N 2.865 123.266 120.400 0.002 0.000 2.545 128 D HA -0.004 4.638 4.640 0.004 0.000 0.227 128 D C 0.681 176.961 176.300 -0.034 0.000 1.150 128 D CA 0.061 54.048 54.000 -0.022 0.000 1.046 128 D CB 0.117 40.927 40.800 0.015 0.000 1.098 128 D HN 0.631 nan 8.370 nan 0.000 0.502 129 H N -0.751 118.337 119.070 0.029 0.000 2.563 129 H HA 0.395 4.953 4.556 0.003 0.000 0.264 129 H C -0.180 175.186 175.328 0.062 0.000 0.957 129 H CA -0.409 55.655 56.048 0.027 0.000 1.173 129 H CB 0.430 30.211 29.762 0.032 0.000 1.420 129 H HN -0.027 nan 8.280 nan 0.000 0.551 130 S N -0.244 115.297 115.700 -0.265 0.000 2.541 130 S HA 0.248 4.720 4.470 0.004 0.000 0.280 130 S C 0.323 174.916 174.600 -0.013 0.000 1.112 130 S CA -0.972 57.220 58.200 -0.013 0.000 0.925 130 S CB 2.399 65.679 63.200 0.133 0.000 1.067 130 S HN 0.269 nan 8.310 nan 0.000 0.479 131 K N 1.279 121.711 120.400 0.054 0.000 2.057 131 K HA -0.065 4.258 4.320 0.004 0.000 0.207 131 K C 0.688 177.277 176.600 -0.019 0.000 1.049 131 K CA 0.821 57.129 56.287 0.034 0.000 0.931 131 K CB -0.073 32.455 32.500 0.046 0.000 0.714 131 K HN 0.387 nan 8.250 nan 0.000 0.440 132 N N 2.118 120.794 118.700 -0.039 0.000 2.416 132 N HA -0.055 4.687 4.740 0.004 0.000 0.265 132 N C 0.183 175.523 175.510 -0.284 0.000 1.195 132 N CA -0.014 52.890 53.050 -0.244 0.000 0.943 132 N CB 0.569 38.733 38.487 -0.538 0.000 1.115 132 N HN 0.147 nan 8.380 nan 0.000 0.481 133 N N 4.030 122.587 118.700 -0.237 0.000 2.520 133 N HA -0.170 4.572 4.740 0.004 0.000 0.185 133 N C 1.522 176.891 175.510 -0.234 0.000 1.068 133 N CA 0.482 53.412 53.050 -0.201 0.000 0.911 133 N CB -0.191 38.202 38.487 -0.156 0.000 0.961 133 N HN 0.501 nan 8.380 nan 0.000 0.446 134 L N -0.434 120.563 121.223 -0.377 0.000 2.013 134 L HA -0.092 4.250 4.340 0.004 0.000 0.212 134 L C 1.566 178.296 176.870 -0.234 0.000 1.073 134 L CA 1.634 56.248 54.840 -0.376 0.000 0.753 134 L CB -0.749 40.947 42.059 -0.605 0.000 0.890 134 L HN 0.250 nan 8.230 nan 0.000 0.432 135 W N -1.104 120.183 121.300 -0.022 0.000 2.584 135 W HA 0.090 4.751 4.660 0.003 0.000 0.264 135 W C 2.378 178.912 176.519 0.024 0.000 1.264 135 W CA 0.876 58.225 57.345 0.007 0.000 1.306 135 W CB -1.027 28.497 29.460 0.108 0.000 1.110 135 W HN 0.053 nan 8.180 nan 0.000 0.606 136 V N 0.840 120.757 119.914 0.005 0.000 2.453 136 V HA -0.188 3.934 4.120 0.004 0.000 0.247 136 V C 2.570 178.705 176.094 0.069 0.000 1.048 136 V CA 1.959 64.248 62.300 -0.017 0.000 1.049 136 V CB -1.431 30.299 31.823 -0.156 0.000 0.672 136 V HN 0.056 nan 8.190 nan 0.000 0.457 137 A N 0.162 122.997 122.820 0.026 0.000 1.902 137 A HA -0.161 4.162 4.320 0.004 0.000 0.217 137 A C 2.403 180.090 177.584 0.172 0.000 1.181 137 A CA 2.060 54.134 52.037 0.061 0.000 0.623 137 A CB -0.708 18.277 19.000 -0.025 0.000 0.818 137 A HN 0.333 nan 8.150 nan 0.000 0.443 138 V N -0.108 119.880 119.914 0.124 0.000 2.332 138 V HA -0.258 3.865 4.120 0.004 0.000 0.248 138 V C 2.748 178.857 176.094 0.026 0.000 1.055 138 V CA 2.522 64.790 62.300 -0.053 0.000 1.038 138 V CB -1.340 30.235 31.823 -0.414 0.000 0.651 138 V HN 0.631 nan 8.190 nan 0.000 0.450 139 T N -0.117 114.501 114.554 0.107 0.000 2.708 139 T HA -0.222 4.131 4.350 0.004 0.000 0.266 139 T C 1.896 176.705 174.700 0.181 0.000 1.037 139 T CA 1.921 64.097 62.100 0.126 0.000 1.146 139 T CB -0.316 68.665 68.868 0.189 0.000 0.865 139 T HN 0.336 nan 8.240 nan 0.000 0.435 140 M N 1.050 120.754 119.600 0.173 0.000 2.082 140 M HA -0.122 4.360 4.480 0.004 0.000 0.258 140 M C 2.820 179.261 176.300 0.236 0.000 1.069 140 M CA 1.823 57.233 55.300 0.184 0.000 1.102 140 M CB -0.526 32.159 32.600 0.141 0.000 1.336 140 M HN 0.327 nan 8.290 nan 0.000 0.404 141 A N -0.936 122.049 122.820 0.275 0.000 1.930 141 A HA -0.222 4.100 4.320 0.004 0.000 0.217 141 A C 1.796 179.581 177.584 0.334 0.000 1.175 141 A CA 2.026 54.309 52.037 0.409 0.000 0.627 141 A CB -1.089 18.145 19.000 0.391 0.000 0.815 141 A HN 0.625 nan 8.150 nan 0.000 0.443 142 H N -0.245 118.877 119.070 0.088 0.000 2.321 142 H HA -0.108 4.451 4.556 0.004 0.000 0.300 142 H C 1.951 177.308 175.328 0.048 0.000 1.087 142 H CA 1.871 57.932 56.048 0.022 0.000 1.319 142 H CB 0.129 29.874 29.762 -0.028 0.000 1.379 142 H HN 0.370 nan 8.280 nan 0.000 0.501 143 E N 0.457 120.851 120.200 0.322 0.000 2.072 143 E HA -0.137 4.215 4.350 0.004 0.000 0.191 143 E C 2.363 179.083 176.600 0.200 0.000 0.985 143 E CA 0.670 57.257 56.400 0.312 0.000 0.801 143 E CB -0.602 29.278 29.700 0.300 0.000 0.750 143 E HN 0.420 nan 8.360 nan 0.000 0.452 144 L N 1.127 122.439 121.223 0.148 0.000 2.079 144 L HA -0.048 4.294 4.340 0.004 0.000 0.210 144 L C 2.103 178.941 176.870 -0.053 0.000 1.081 144 L CA 2.254 57.064 54.840 -0.051 0.000 0.752 144 L CB -1.028 40.962 42.059 -0.114 0.000 0.896 144 L HN 0.145 nan 8.230 nan 0.000 0.433 145 G N -1.714 107.118 108.800 0.052 0.000 2.421 145 G HA2 -0.293 3.669 3.960 0.004 0.000 0.216 145 G HA3 -0.293 3.669 3.960 0.004 0.000 0.216 145 G C 1.503 176.287 174.900 -0.193 0.000 1.171 145 G CA 0.870 45.925 45.100 -0.074 0.000 0.775 145 G HN 0.537 nan 8.290 nan 0.000 0.543 146 H N 0.317 119.289 119.070 -0.163 0.000 2.352 146 H HA -0.067 4.491 4.556 0.004 0.000 0.299 146 H C 2.446 177.638 175.328 -0.227 0.000 1.097 146 H CA 1.277 57.188 56.048 -0.227 0.000 1.311 146 H CB -0.395 29.263 29.762 -0.173 0.000 1.377 146 H HN 0.378 nan 8.280 nan 0.000 0.504 147 N N 0.619 119.310 118.700 -0.015 0.000 2.364 147 N HA -0.092 4.650 4.740 0.004 0.000 0.183 147 N C 0.923 176.248 175.510 -0.309 0.000 1.022 147 N CA 0.195 53.205 53.050 -0.066 0.000 0.883 147 N CB 0.093 38.611 38.487 0.051 0.000 0.965 147 N HN 0.254 nan 8.380 nan 0.000 0.438 148 L N 0.070 121.058 121.223 -0.390 0.000 2.688 148 L HA 0.212 4.554 4.340 0.004 0.000 0.234 148 L C 1.089 177.455 176.870 -0.840 0.000 1.192 148 L CA -0.007 54.471 54.840 -0.605 0.000 0.984 148 L CB 0.154 42.101 42.059 -0.186 0.000 1.232 148 L HN 0.145 nan 8.230 nan 0.000 0.465 149 G N 0.673 109.027 108.800 -0.744 0.000 2.148 149 G HA2 -0.278 3.684 3.960 0.004 0.000 0.254 149 G HA3 -0.278 3.684 3.960 0.004 0.000 0.254 149 G C 0.177 175.045 174.900 -0.055 0.000 0.981 149 G CA -0.150 44.712 45.100 -0.397 0.000 0.670 149 G HN 0.341 nan 8.290 nan 0.000 0.528 150 I N 0.956 121.455 120.570 -0.118 0.000 2.353 150 I HA 0.506 4.678 4.170 0.004 0.000 0.293 150 I C 0.754 176.824 176.117 -0.078 0.000 0.992 150 I CA -1.050 60.242 61.300 -0.013 0.000 1.268 150 I CB 0.897 38.829 38.000 -0.113 0.000 1.387 150 I HN 0.054 nan 8.210 nan 0.000 0.478 151 H N 3.059 122.128 119.070 -0.002 0.000 2.570 151 H HA 0.414 4.973 4.556 0.004 0.000 0.342 151 H C -0.511 174.845 175.328 0.048 0.000 1.245 151 H CA -0.670 55.388 56.048 0.018 0.000 1.318 151 H CB 0.503 30.280 29.762 0.024 0.000 1.694 151 H HN 0.471 nan 8.280 nan 0.000 0.592 152 H N 0.478 119.671 119.070 0.206 0.000 2.871 152 H HA -0.019 4.539 4.556 0.003 0.000 0.355 152 H C -0.172 175.216 175.328 0.101 0.000 1.092 152 H CA -0.496 55.627 56.048 0.127 0.000 1.420 152 H CB 0.573 30.432 29.762 0.162 0.000 1.400 152 H HN 0.485 nan 8.280 nan 0.000 0.604 153 D N 1.540 122.060 120.400 0.200 0.000 2.423 153 D HA -0.006 4.636 4.640 0.004 0.000 0.238 153 D C 0.638 177.002 176.300 0.106 0.000 1.142 153 D CA 0.289 54.360 54.000 0.119 0.000 0.884 153 D CB 0.937 41.779 40.800 0.069 0.000 1.199 153 D HN 0.593 nan 8.370 nan 0.000 0.438 154 T N -2.465 112.136 114.554 0.078 0.000 2.919 154 T HA 0.522 4.875 4.350 0.004 0.000 0.282 154 T C 1.471 176.192 174.700 0.036 0.000 1.020 154 T CA -0.450 61.684 62.100 0.057 0.000 0.994 154 T CB 1.340 70.240 68.868 0.054 0.000 1.180 154 T HN 0.220 nan 8.240 nan 0.000 0.566 155 G N 0.425 109.241 108.800 0.026 0.000 2.432 155 G HA2 -0.182 3.780 3.960 0.004 0.000 0.219 155 G HA3 -0.182 3.780 3.960 0.004 0.000 0.219 155 G C 1.639 176.548 174.900 0.014 0.000 1.135 155 G CA 1.072 46.181 45.100 0.015 0.000 0.767 155 G HN 0.968 nan 8.290 nan 0.000 0.550 156 S N -0.812 114.899 115.700 0.018 0.000 2.496 156 S HA 0.055 4.527 4.470 0.004 0.000 0.224 156 S C 1.137 175.749 174.600 0.019 0.000 0.996 156 S CA -0.104 58.105 58.200 0.016 0.000 0.927 156 S CB -0.566 62.644 63.200 0.017 0.000 0.774 156 S HN 0.247 nan 8.310 nan 0.000 0.524 157 c N 3.615 122.231 118.600 0.026 0.000 2.679 157 c HA 0.623 5.195 4.570 0.004 0.000 0.417 157 c C 1.080 175.182 174.090 0.020 0.000 1.302 157 c CA -0.422 55.925 56.329 0.031 0.000 1.973 157 c CB -0.449 42.087 42.510 0.043 0.000 2.715 157 c HN 0.730 nan 8.230 nan 0.000 0.628 158 S N 1.246 116.959 115.700 0.021 0.000 2.579 158 S HA 0.857 5.329 4.470 0.004 0.000 0.272 158 S C -0.765 173.841 174.600 0.010 0.000 1.141 158 S CA -0.687 57.519 58.200 0.009 0.000 0.843 158 S CB 1.074 64.278 63.200 0.006 0.000 1.122 158 S HN 1.306 nan 8.310 nan 0.000 0.468 159 c N -0.825 117.771 118.600 -0.007 0.000 3.236 159 c HA 0.954 5.526 4.570 0.004 0.000 0.312 159 c C 0.804 174.881 174.090 -0.021 0.000 1.374 159 c CA -0.220 56.102 56.329 -0.010 0.000 1.455 159 c CB 0.744 43.236 42.510 -0.031 0.000 1.834 159 c HN 1.347 nan 8.230 nan 0.000 0.460 160 G N 0.268 109.059 108.800 -0.015 0.000 3.741 160 G HA2 0.657 4.619 3.960 0.004 0.000 0.263 160 G HA3 0.657 4.619 3.960 0.004 0.000 0.263 160 G C 0.066 174.946 174.900 -0.033 0.000 1.175 160 G CA 0.623 45.713 45.100 -0.016 0.000 1.642 160 G HN 1.619 nan 8.290 nan 0.000 0.644 161 A N -0.043 122.739 122.820 -0.064 0.000 2.588 161 A HA 0.691 5.013 4.320 0.004 0.000 0.290 161 A C 0.803 178.303 177.584 -0.140 0.000 1.136 161 A CA -0.687 51.290 52.037 -0.101 0.000 0.681 161 A CB 0.913 19.837 19.000 -0.127 0.000 1.282 161 A HN 0.122 nan 8.150 nan 0.000 0.421 162 K N -0.123 120.160 120.400 -0.196 0.000 2.283 162 K HA 0.071 4.394 4.320 0.004 0.000 0.202 162 K C 0.467 176.916 176.600 -0.252 0.000 1.048 162 K CA 1.563 57.726 56.287 -0.207 0.000 0.948 162 K CB 0.062 32.432 32.500 -0.215 0.000 0.742 162 K HN 0.511 nan 8.250 nan 0.000 0.458 163 S N -0.584 114.912 115.700 -0.340 0.000 2.535 163 S HA 0.298 4.770 4.470 0.004 0.000 0.272 163 S C -1.217 173.284 174.600 -0.165 0.000 1.149 163 S CA -1.102 56.946 58.200 -0.254 0.000 0.888 163 S CB 0.991 64.009 63.200 -0.303 0.000 1.110 163 S HN 0.182 nan 8.310 nan 0.000 0.463 164 c N 4.613 123.159 118.600 -0.090 0.000 2.388 164 c HA 0.503 5.075 4.570 0.004 0.000 0.362 164 c C 2.261 176.289 174.090 -0.104 0.000 1.266 164 c CA -0.699 55.569 56.329 -0.102 0.000 2.028 164 c CB -0.688 41.787 42.510 -0.059 0.000 2.440 164 c HN 0.955 nan 8.230 nan 0.000 0.547 165 I N 1.873 122.265 120.570 -0.296 0.000 2.286 165 I HA -0.169 4.003 4.170 0.004 0.000 0.248 165 I C 1.861 177.938 176.117 -0.067 0.000 1.115 165 I CA 1.498 62.573 61.300 -0.376 0.000 1.392 165 I CB -0.095 37.291 38.000 -1.024 0.000 1.065 165 I HN 0.637 nan 8.210 nan 0.000 0.418 166 M N 0.759 120.336 119.600 -0.038 0.000 2.581 166 M HA 0.232 4.714 4.480 0.004 0.000 0.224 166 M C 0.788 177.151 176.300 0.105 0.000 1.171 166 M CA -0.200 55.117 55.300 0.028 0.000 0.993 166 M CB -1.405 31.190 32.600 -0.009 0.000 1.685 166 M HN 0.059 nan 8.290 nan 0.000 0.479 167 A N 0.999 123.851 122.820 0.052 0.000 2.498 167 A HA 0.228 4.550 4.320 0.004 0.000 0.239 167 A C 1.397 178.913 177.584 -0.113 0.000 1.068 167 A CA 0.495 52.519 52.037 -0.022 0.000 0.766 167 A CB 0.220 19.196 19.000 -0.040 0.000 1.003 167 A HN 0.600 nan 8.150 nan 0.000 0.497 168 S N 0.775 116.309 115.700 -0.277 0.000 2.489 168 S HA 0.101 4.573 4.470 0.004 0.000 0.228 168 S C 0.370 174.798 174.600 -0.287 0.000 0.995 168 S CA 0.719 58.608 58.200 -0.518 0.000 0.934 168 S CB -0.293 62.635 63.200 -0.454 0.000 0.771 168 S HN 0.538 nan 8.310 nan 0.000 0.522 169 V N 2.740 122.538 119.914 -0.194 0.000 2.448 169 V HA 0.467 4.589 4.120 0.004 0.000 0.295 169 V C -0.325 175.674 176.094 -0.158 0.000 1.025 169 V CA -1.019 61.184 62.300 -0.160 0.000 0.859 169 V CB 1.426 33.180 31.823 -0.115 0.000 0.988 169 V HN 0.459 nan 8.190 nan 0.000 0.431 170 L N 4.668 125.780 121.223 -0.185 0.000 2.455 170 L HA 0.372 4.714 4.340 0.004 0.000 0.272 170 L C 0.490 177.278 176.870 -0.136 0.000 1.174 170 L CA 1.118 55.862 54.840 -0.160 0.000 0.869 170 L CB 1.234 43.170 42.059 -0.206 0.000 1.130 170 L HN 0.728 nan 8.230 nan 0.000 0.474 171 S N 4.775 120.428 115.700 -0.078 0.000 2.437 171 S HA 0.451 4.923 4.470 0.004 0.000 0.305 171 S C -0.342 174.177 174.600 -0.135 0.000 1.109 171 S CA -0.773 57.360 58.200 -0.112 0.000 1.099 171 S CB 0.388 63.537 63.200 -0.084 0.000 1.004 171 S HN 0.660 nan 8.310 nan 0.000 0.475 172 K N 4.108 124.282 120.400 -0.377 0.000 2.231 172 K HA 0.422 4.744 4.320 0.004 0.000 0.275 172 K C -0.127 176.279 176.600 -0.324 0.000 1.105 172 K CA -0.458 55.313 56.287 -0.860 0.000 0.931 172 K CB 0.548 32.162 32.500 -1.477 0.000 1.296 172 K HN 0.525 nan 8.250 nan 0.000 0.446 173 V N -0.578 119.420 119.914 0.140 0.000 3.105 173 V HA 0.368 4.490 4.120 0.004 0.000 0.311 173 V C 0.634 176.944 176.094 0.359 0.000 1.287 173 V CA -1.063 61.320 62.300 0.139 0.000 1.066 173 V CB 1.132 32.864 31.823 -0.151 0.000 1.105 173 V HN 0.533 nan 8.190 nan 0.000 0.462 174 L N 0.956 122.260 121.223 0.134 0.000 2.354 174 L HA 0.304 4.646 4.340 0.004 0.000 0.212 174 L C 1.010 177.947 176.870 0.112 0.000 1.091 174 L CA 1.221 56.160 54.840 0.166 0.000 0.828 174 L CB 0.411 42.526 42.059 0.094 0.000 0.973 174 L HN 0.929 nan 8.230 nan 0.000 0.461 175 S N -1.585 114.034 115.700 -0.135 0.000 2.538 175 S HA 0.658 5.130 4.470 0.004 0.000 0.288 175 S C -1.154 173.171 174.600 -0.458 0.000 1.108 175 S CA -0.587 57.551 58.200 -0.103 0.000 0.971 175 S CB 1.671 64.836 63.200 -0.059 0.000 1.041 175 S HN 0.037 nan 8.310 nan 0.000 0.483 176 Y N 0.237 120.520 120.300 -0.029 0.000 2.553 176 Y HA 0.763 5.315 4.550 0.004 0.000 0.347 176 Y C 0.039 175.750 175.900 -0.316 0.000 1.019 176 Y CA -0.693 57.244 58.100 -0.272 0.000 1.032 176 Y CB 2.257 40.325 38.460 -0.653 0.000 1.284 176 Y HN 0.962 nan 8.280 nan 0.000 0.466 177 E N 0.667 120.722 120.200 -0.243 0.000 2.445 177 E HA 0.497 4.849 4.350 0.004 0.000 0.279 177 E C -1.916 174.449 176.600 -0.391 0.000 1.018 177 E CA -0.800 55.444 56.400 -0.262 0.000 0.816 177 E CB 1.509 31.159 29.700 -0.083 0.000 1.356 177 E HN 0.408 nan 8.360 nan 0.000 0.462 178 F N 1.731 121.570 119.950 -0.185 0.000 2.412 178 F HA 0.194 4.724 4.527 0.003 0.000 0.348 178 F C 1.057 176.801 175.800 -0.093 0.000 1.102 178 F CA -0.096 57.797 58.000 -0.179 0.000 1.196 178 F CB 1.282 40.133 39.000 -0.248 0.000 1.144 178 F HN 0.387 nan 8.300 nan 0.000 0.541 179 S N 1.334 117.106 115.700 0.121 0.000 2.596 179 S HA 0.008 4.480 4.470 0.004 0.000 0.260 179 S C 1.085 175.747 174.600 0.102 0.000 1.336 179 S CA -0.253 57.995 58.200 0.080 0.000 0.993 179 S CB 0.664 63.901 63.200 0.062 0.000 0.923 179 S HN 0.672 nan 8.310 nan 0.000 0.567 180 D N 0.676 121.124 120.400 0.080 0.000 2.116 180 D HA -0.165 4.477 4.640 0.004 0.000 0.193 180 D C 1.955 178.312 176.300 0.095 0.000 0.998 180 D CA 1.581 55.633 54.000 0.088 0.000 0.836 180 D CB -1.492 39.347 40.800 0.066 0.000 0.951 180 D HN 0.534 nan 8.370 nan 0.000 0.449 181 c N 0.404 119.054 118.600 0.083 0.000 2.413 181 c HA -0.102 4.470 4.570 0.004 0.000 0.276 181 c C 3.155 177.306 174.090 0.101 0.000 1.236 181 c CA 1.274 57.654 56.329 0.085 0.000 1.735 181 c CB -1.219 41.336 42.510 0.076 0.000 2.031 181 c HN 0.398 nan 8.230 nan 0.000 0.474 182 S N 0.196 115.959 115.700 0.104 0.000 2.370 182 S HA -0.233 4.239 4.470 0.004 0.000 0.226 182 S C 1.873 176.505 174.600 0.054 0.000 1.033 182 S CA 1.480 59.729 58.200 0.082 0.000 1.011 182 S CB -0.418 62.867 63.200 0.143 0.000 0.852 182 S HN 0.702 nan 8.310 nan 0.000 0.457 183 Q N 0.866 120.721 119.800 0.091 0.000 2.084 183 Q HA -0.072 4.270 4.340 0.004 0.000 0.202 183 Q C 1.887 178.073 176.000 0.310 0.000 0.978 183 Q CA 1.060 56.970 55.803 0.177 0.000 0.844 183 Q CB -0.262 28.623 28.738 0.244 0.000 0.898 183 Q HN 0.439 nan 8.270 nan 0.000 0.426 184 N N 0.905 119.731 118.700 0.210 0.000 2.104 184 N HA -0.172 4.570 4.740 0.004 0.000 0.190 184 N C 1.685 177.299 175.510 0.173 0.000 1.024 184 N CA 1.303 54.457 53.050 0.174 0.000 0.853 184 N CB -0.178 38.374 38.487 0.110 0.000 1.008 184 N HN 0.356 nan 8.380 nan 0.000 0.424 185 Q N -0.796 119.102 119.800 0.164 0.000 2.119 185 Q HA -0.127 4.215 4.340 0.004 0.000 0.201 185 Q C 1.686 177.826 176.000 0.234 0.000 0.972 185 Q CA 0.837 56.746 55.803 0.177 0.000 0.847 185 Q CB -0.209 28.633 28.738 0.173 0.000 0.903 185 Q HN 0.434 nan 8.270 nan 0.000 0.433 186 Y N 2.008 122.355 120.300 0.079 0.000 2.145 186 Y HA -0.265 4.287 4.550 0.004 0.000 0.286 186 Y C 2.160 178.200 175.900 0.234 0.000 1.145 186 Y CA 1.936 60.081 58.100 0.076 0.000 1.148 186 Y CB -0.206 38.163 38.460 -0.151 0.000 0.981 186 Y HN 0.122 nan 8.280 nan 0.000 0.507 187 E N -0.969 119.340 120.200 0.181 0.000 2.077 187 E HA -0.199 4.153 4.350 0.004 0.000 0.193 187 E C 1.947 178.574 176.600 0.044 0.000 0.989 187 E CA 1.985 58.457 56.400 0.119 0.000 0.800 187 E CB -0.173 29.640 29.700 0.189 0.000 0.746 187 E HN 0.499 nan 8.360 nan 0.000 0.452 188 T N 0.082 114.697 114.554 0.102 0.000 2.746 188 T HA -0.211 4.141 4.350 0.004 0.000 0.267 188 T C 1.447 176.235 174.700 0.146 0.000 1.039 188 T CA 1.489 63.650 62.100 0.101 0.000 1.142 188 T CB -0.548 68.391 68.868 0.118 0.000 0.866 188 T HN 0.366 nan 8.240 nan 0.000 0.444 189 Y N 1.842 122.194 120.300 0.087 0.000 2.145 189 Y HA -0.095 4.457 4.550 0.004 0.000 0.286 189 Y C 2.006 177.992 175.900 0.143 0.000 1.145 189 Y CA 1.124 59.316 58.100 0.153 0.000 1.148 189 Y CB -0.590 37.903 38.460 0.056 0.000 0.981 189 Y HN 0.122 nan 8.280 nan 0.000 0.507 190 L N -0.822 120.312 121.223 -0.148 0.000 2.012 190 L HA -0.266 4.076 4.340 0.004 0.000 0.210 190 L C 2.363 179.134 176.870 -0.165 0.000 1.073 190 L CA 1.957 56.654 54.840 -0.238 0.000 0.748 190 L CB -1.084 40.837 42.059 -0.231 0.000 0.891 190 L HN 0.224 nan 8.230 nan 0.000 0.431 191 T N -0.363 114.132 114.554 -0.099 0.000 2.720 191 T HA -0.143 4.209 4.350 0.004 0.000 0.268 191 T C 1.598 176.228 174.700 -0.116 0.000 1.037 191 T CA 1.545 63.595 62.100 -0.084 0.000 1.144 191 T CB -0.205 68.632 68.868 -0.051 0.000 0.864 191 T HN 0.284 nan 8.240 nan 0.000 0.444 192 N N -0.100 118.521 118.700 -0.131 0.000 2.422 192 N HA 0.050 4.792 4.740 0.004 0.000 0.181 192 N C 1.120 176.298 175.510 -0.554 0.000 1.080 192 N CA 0.666 53.549 53.050 -0.278 0.000 0.893 192 N CB 0.104 38.440 38.487 -0.253 0.000 0.973 192 N HN 0.560 nan 8.380 nan 0.000 0.456 193 H N -0.719 118.174 119.070 -0.294 0.000 2.926 193 H HA 0.269 4.827 4.556 0.004 0.000 0.249 193 H C -0.263 174.916 175.328 -0.250 0.000 0.963 193 H CA -0.245 55.611 56.048 -0.321 0.000 1.158 193 H CB 0.113 29.533 29.762 -0.569 0.000 1.445 193 H HN -0.026 nan 8.280 nan 0.000 0.452 194 N N 1.653 120.263 118.700 -0.149 0.000 2.686 194 N HA -0.122 4.620 4.740 0.004 0.000 0.261 194 N C -2.768 172.721 175.510 -0.036 0.000 1.001 194 N CA 0.338 53.337 53.050 -0.085 0.000 0.764 194 N CB -0.663 37.789 38.487 -0.058 0.000 0.898 194 N HN 0.358 nan 8.380 nan 0.000 0.544 195 P HA -0.084 nan 4.420 nan 0.000 0.263 195 P C 0.005 177.339 177.300 0.056 0.000 1.195 195 P CA 0.441 63.571 63.100 0.050 0.000 0.762 195 P CB 0.861 32.641 31.700 0.134 0.000 0.799 196 Q N 1.977 121.805 119.800 0.047 0.000 2.187 196 Q HA -0.065 4.277 4.340 0.004 0.000 0.199 196 Q C 2.012 178.044 176.000 0.053 0.000 0.957 196 Q CA 1.445 57.273 55.803 0.041 0.000 0.857 196 Q CB -0.353 28.399 28.738 0.024 0.000 0.929 196 Q HN 0.690 nan 8.270 nan 0.000 0.453 197 c N 0.105 118.740 118.600 0.057 0.000 2.472 197 c HA 0.118 4.690 4.570 0.004 0.000 0.278 197 c C 2.017 176.159 174.090 0.087 0.000 1.447 197 c CA -0.285 56.078 56.329 0.056 0.000 1.773 197 c CB -1.203 41.330 42.510 0.039 0.000 1.793 197 c HN 0.582 nan 8.230 nan 0.000 0.544 198 I N -2.026 118.610 120.570 0.110 0.000 3.976 198 I HA 0.450 4.622 4.170 0.004 0.000 0.337 198 I C -0.002 176.223 176.117 0.179 0.000 1.359 198 I CA -0.222 61.165 61.300 0.146 0.000 1.098 198 I CB -0.185 37.898 38.000 0.137 0.000 1.027 198 I HN 0.142 nan 8.210 nan 0.000 0.394 199 L N 1.855 123.164 121.223 0.143 0.000 2.325 199 L HA 0.494 4.836 4.340 0.004 0.000 0.278 199 L C -0.230 176.712 176.870 0.121 0.000 1.023 199 L CA -0.676 54.253 54.840 0.148 0.000 0.811 199 L CB 1.346 43.462 42.059 0.094 0.000 1.249 199 L HN 0.138 nan 8.230 nan 0.000 0.431 200 N N 1.700 120.476 118.700 0.127 0.000 2.408 200 N HA 0.212 4.954 4.740 0.004 0.000 0.260 200 N C -0.440 175.089 175.510 0.033 0.000 1.242 200 N CA -0.507 52.566 53.050 0.038 0.000 0.959 200 N CB 0.576 39.050 38.487 -0.022 0.000 1.201 200 N HN 0.393 nan 8.380 nan 0.000 0.511 201 K N 1.241 121.646 120.400 0.008 0.000 2.485 201 K HA 0.078 4.401 4.320 0.004 0.000 0.277 201 K C -1.508 175.102 176.600 0.015 0.000 0.990 201 K CA -0.691 55.601 56.287 0.008 0.000 0.994 201 K CB -0.157 32.341 32.500 -0.003 0.000 0.906 201 K HN 0.493 nan 8.250 nan 0.000 0.488 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.112 63.100 0.019 0.000 0.800 202 P CB 0.000 31.709 31.700 0.015 0.000 0.726