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 2bjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHALGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PADEGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 2 S N 0.368 116.095 115.700 0.046 0.000 2.562 2 S HA 0.671 5.185 4.470 0.073 0.000 0.274 2 S C -0.816 173.877 174.600 0.156 0.000 1.160 2 S CA 0.522 58.795 58.200 0.122 0.000 0.933 2 S CB 1.278 64.572 63.200 0.156 0.000 1.100 2 S HN 1.393 nan 8.310 nan 0.000 0.468 3 T N 1.706 116.359 114.554 0.165 0.000 2.879 3 T HA 0.523 4.917 4.350 0.073 0.000 0.290 3 T C -0.756 173.979 174.700 0.058 0.000 0.993 3 T CA -0.665 61.497 62.100 0.103 0.000 0.975 3 T CB 1.555 70.454 68.868 0.051 0.000 0.981 3 T HN 0.648 nan 8.240 nan 0.000 0.439 4 Q N 1.854 121.609 119.800 -0.076 0.000 2.288 4 Q HA 0.526 4.910 4.340 0.073 0.000 0.254 4 Q C 0.432 176.264 176.000 -0.280 0.000 0.932 4 Q CA 0.536 56.058 55.803 -0.469 0.000 0.902 4 Q CB 0.452 28.796 28.738 -0.657 0.000 1.203 4 Q HN 1.453 nan 8.270 nan 0.000 0.415 5 G N 2.923 111.553 108.800 -0.283 0.000 2.785 5 G HA2 -0.118 3.886 3.960 0.073 0.000 0.686 5 G HA3 -0.118 3.886 3.960 0.073 0.000 0.686 5 G C -0.718 174.196 174.900 0.024 0.000 1.155 5 G CA -0.231 44.804 45.100 -0.108 0.000 0.760 5 G HN 0.888 nan 8.290 nan 0.000 0.624 6 I N -1.269 119.353 120.570 0.087 0.000 3.145 6 I HA 0.895 5.109 4.170 0.073 0.000 0.313 6 I C 0.638 176.823 176.117 0.112 0.000 1.122 6 I CA -0.671 60.723 61.300 0.157 0.000 0.987 6 I CB 2.036 40.208 38.000 0.287 0.000 1.236 6 I HN 1.201 nan 8.210 nan 0.000 0.453 7 S N 0.956 116.725 115.700 0.115 0.000 2.572 7 S HA 0.059 4.573 4.470 0.073 0.000 0.267 7 S C 0.689 175.339 174.600 0.084 0.000 1.361 7 S CA 0.138 58.385 58.200 0.078 0.000 1.009 7 S CB 1.094 64.339 63.200 0.075 0.000 0.888 7 S HN 0.814 nan 8.310 nan 0.000 0.553 8 E N 0.626 120.856 120.200 0.050 0.000 2.158 8 E HA -0.010 4.384 4.350 0.073 0.000 0.191 8 E C 1.170 177.818 176.600 0.080 0.000 0.982 8 E CA 1.241 57.674 56.400 0.055 0.000 0.823 8 E CB -0.382 29.325 29.700 0.012 0.000 0.766 8 E HN 0.769 nan 8.360 nan 0.000 0.468 9 D N -0.382 120.044 120.400 0.044 0.000 2.084 9 D HA -0.155 4.529 4.640 0.073 0.000 0.194 9 D C 1.730 178.022 176.300 -0.014 0.000 0.990 9 D CA 0.877 54.884 54.000 0.012 0.000 0.826 9 D CB -0.246 40.559 40.800 0.008 0.000 0.971 9 D HN 0.147 nan 8.370 nan 0.000 0.453 10 L N -0.256 120.973 121.223 0.010 0.000 2.083 10 L HA -0.141 4.243 4.340 0.073 0.000 0.209 10 L C 2.041 178.858 176.870 -0.089 0.000 1.083 10 L CA 1.537 56.347 54.840 -0.050 0.000 0.752 10 L CB -0.929 41.143 42.059 0.023 0.000 0.899 10 L HN 0.129 nan 8.230 nan 0.000 0.433 11 Y N 0.749 120.989 120.300 -0.099 0.000 2.097 11 Y HA -0.315 4.279 4.550 0.074 0.000 0.282 11 Y C 2.318 178.064 175.900 -0.257 0.000 1.152 11 Y CA 2.406 60.425 58.100 -0.135 0.000 1.136 11 Y CB -0.584 37.850 38.460 -0.044 0.000 0.975 11 Y HN 0.430 nan 8.280 nan 0.000 0.498 12 N N -0.550 118.078 118.700 -0.119 0.000 2.104 12 N HA -0.248 4.536 4.740 0.073 0.000 0.190 12 N C 1.920 177.204 175.510 -0.377 0.000 1.024 12 N CA 1.119 54.029 53.050 -0.234 0.000 0.853 12 N CB -0.249 38.187 38.487 -0.086 0.000 1.008 12 N HN 0.166 nan 8.380 nan 0.000 0.424 13 R N 1.451 121.751 120.500 -0.333 0.000 2.080 13 R HA -0.028 4.356 4.340 0.073 0.000 0.236 13 R C 2.016 178.003 176.300 -0.521 0.000 1.137 13 R CA 1.224 57.081 56.100 -0.405 0.000 0.943 13 R CB -0.687 29.389 30.300 -0.373 0.000 0.846 13 R HN 0.206 nan 8.270 nan 0.000 0.431 14 L N -0.443 120.468 121.223 -0.521 0.000 2.043 14 L HA -0.211 4.173 4.340 0.073 0.000 0.212 14 L C 2.311 178.800 176.870 -0.635 0.000 1.075 14 L CA 1.314 55.890 54.840 -0.441 0.000 0.752 14 L CB -0.629 41.194 42.059 -0.394 0.000 0.891 14 L HN 0.088 nan 8.230 nan 0.000 0.432 15 V N -0.443 118.855 119.914 -1.026 0.000 2.515 15 V HA -0.243 3.921 4.120 0.073 0.000 0.250 15 V C 2.547 178.273 176.094 -0.614 0.000 1.058 15 V CA 1.604 63.302 62.300 -1.003 0.000 1.064 15 V CB -0.431 30.817 31.823 -0.960 0.000 0.675 15 V HN 0.466 nan 8.190 nan 0.000 0.461 16 E N -0.246 119.646 120.200 -0.513 0.000 2.047 16 E HA -0.203 4.191 4.350 0.073 0.000 0.191 16 E C 2.245 178.595 176.600 -0.417 0.000 0.987 16 E CA 1.315 57.467 56.400 -0.413 0.000 0.799 16 E CB -0.033 29.450 29.700 -0.361 0.000 0.752 16 E HN 0.377 nan 8.360 nan 0.000 0.449 17 M N -0.005 119.349 119.600 -0.410 0.000 2.254 17 M HA -0.028 4.496 4.480 0.073 0.000 0.265 17 M C 2.332 178.371 176.300 -0.434 0.000 1.066 17 M CA 0.946 56.074 55.300 -0.287 0.000 1.123 17 M CB -1.130 31.363 32.600 -0.177 0.000 1.388 17 M HN 0.074 nan 8.290 nan 0.000 0.425 18 A N 0.356 122.711 122.820 -0.775 0.000 1.865 18 A HA -0.157 4.207 4.320 0.073 0.000 0.217 18 A C 2.349 179.434 177.584 -0.831 0.000 1.191 18 A CA 2.429 53.679 52.037 -1.312 0.000 0.623 18 A CB -1.224 17.285 19.000 -0.819 0.000 0.826 18 A HN 0.452 nan 8.150 nan 0.000 0.444 19 T N 0.573 114.696 114.554 -0.718 0.000 2.635 19 T HA -0.193 4.200 4.350 0.073 0.000 0.267 19 T C 1.808 176.078 174.700 -0.717 0.000 1.040 19 T CA 1.784 63.367 62.100 -0.862 0.000 1.156 19 T CB -0.527 67.919 68.868 -0.702 0.000 0.863 19 T HN 0.423 nan 8.240 nan 0.000 0.430 20 I N 0.871 121.162 120.570 -0.464 0.000 2.208 20 I HA -0.204 4.010 4.170 0.073 0.000 0.245 20 I C 2.774 178.762 176.117 -0.214 0.000 1.097 20 I CA 1.033 62.157 61.300 -0.293 0.000 1.363 20 I CB -0.400 37.479 38.000 -0.202 0.000 1.051 20 I HN 0.196 nan 8.210 nan 0.000 0.413 21 S N 0.096 115.660 115.700 -0.226 0.000 2.348 21 S HA -0.200 4.314 4.470 0.073 0.000 0.221 21 S C 1.952 176.533 174.600 -0.031 0.000 1.033 21 S CA 1.159 59.312 58.200 -0.079 0.000 1.010 21 S CB -0.224 62.934 63.200 -0.070 0.000 0.891 21 S HN 0.421 nan 8.310 nan 0.000 0.442 22 Q N 0.671 120.324 119.800 -0.245 0.000 2.226 22 Q HA 0.043 4.427 4.340 0.073 0.000 0.204 22 Q C 2.219 178.279 176.000 0.101 0.000 0.975 22 Q CA 1.200 56.904 55.803 -0.165 0.000 0.866 22 Q CB -0.507 27.899 28.738 -0.552 0.000 0.915 22 Q HN 0.583 nan 8.270 nan 0.000 0.440 23 A N 0.532 123.328 122.820 -0.040 0.000 2.119 23 A HA 0.163 4.527 4.320 0.073 0.000 0.216 23 A C 2.190 179.862 177.584 0.148 0.000 1.152 23 A CA 0.988 53.145 52.037 0.199 0.000 0.708 23 A CB -0.249 18.798 19.000 0.078 0.000 0.805 23 A HN 0.298 nan 8.150 nan 0.000 0.460 24 A N -1.301 121.598 122.820 0.132 0.000 2.125 24 A HA -0.044 4.320 4.320 0.073 0.000 0.219 24 A C 1.629 179.376 177.584 0.270 0.000 1.156 24 A CA 1.100 53.258 52.037 0.201 0.000 0.671 24 A CB -0.723 18.392 19.000 0.191 0.000 0.794 24 A HN 0.608 nan 8.150 nan 0.000 0.459 25 Y N -1.520 118.900 120.300 0.200 0.000 2.490 25 Y HA 0.409 5.004 4.550 0.075 0.000 0.281 25 Y C 1.482 177.485 175.900 0.172 0.000 1.174 25 Y CA 0.483 58.701 58.100 0.196 0.000 1.295 25 Y CB 0.246 38.797 38.460 0.151 0.000 1.062 25 Y HN 0.279 nan 8.280 nan 0.000 0.522 26 A N -0.010 122.986 122.820 0.294 0.000 2.992 26 A HA 0.385 4.749 4.320 0.073 0.000 0.263 26 A C -0.237 177.402 177.584 0.091 0.000 0.928 26 A CA -0.220 51.925 52.037 0.179 0.000 1.061 26 A CB -0.337 18.747 19.000 0.139 0.000 1.173 26 A HN 0.206 nan 8.150 nan 0.000 0.482 27 D N 0.437 120.899 120.400 0.103 0.000 2.699 27 D HA -0.195 4.489 4.640 0.073 0.000 0.239 27 D C 0.258 176.358 176.300 -0.334 0.000 1.136 27 D CA 1.226 55.192 54.000 -0.058 0.000 0.668 27 D CB -1.931 38.886 40.800 0.028 0.000 1.060 27 D HN 0.965 nan 8.370 nan 0.000 0.429 28 L N -1.403 119.526 121.223 -0.491 0.000 3.762 28 L HA -0.406 3.978 4.340 0.073 0.000 0.460 28 L C 2.241 179.014 176.870 -0.163 0.000 1.255 28 L CA 0.519 55.102 54.840 -0.428 0.000 0.783 28 L CB -2.270 39.348 42.059 -0.735 0.000 1.600 28 L HN 0.556 nan 8.230 nan 0.000 0.862 29 c N 0.771 119.375 118.600 0.007 0.000 3.987 29 c HA -0.290 4.324 4.570 0.073 0.000 0.260 29 c C 1.612 175.753 174.090 0.085 0.000 1.119 29 c CA 2.049 58.428 56.329 0.083 0.000 1.776 29 c CB -0.641 42.006 42.510 0.228 0.000 1.431 29 c HN 0.817 nan 8.230 nan 0.000 0.330 30 N N 1.105 119.960 118.700 0.258 0.000 3.194 30 N HA 0.442 5.226 4.740 0.073 0.000 0.271 30 N C -0.346 175.265 175.510 0.168 0.000 1.308 30 N CA -0.077 53.079 53.050 0.176 0.000 1.042 30 N CB -0.036 38.552 38.487 0.169 0.000 1.310 30 N HN 0.595 nan 8.380 nan 0.000 0.502 31 I N -2.354 118.231 120.570 0.025 0.000 2.720 31 I HA 0.504 4.718 4.170 0.073 0.000 0.287 31 I C -1.704 174.373 176.117 -0.066 0.000 1.090 31 I CA -2.156 59.102 61.300 -0.070 0.000 1.384 31 I CB 0.132 38.056 38.000 -0.128 0.000 1.420 31 I HN 0.044 nan 8.210 nan 0.000 0.575 32 P HA -0.118 nan 4.420 nan 0.000 0.268 32 P C 0.690 177.948 177.300 -0.069 0.000 1.171 32 P CA 0.300 63.350 63.100 -0.083 0.000 0.761 32 P CB 0.370 32.003 31.700 -0.111 0.000 0.786 33 S N 0.064 115.731 115.700 -0.055 0.000 2.515 33 S HA -0.102 4.412 4.470 0.073 0.000 0.231 33 S C 1.312 175.881 174.600 -0.051 0.000 0.987 33 S CA 1.176 59.347 58.200 -0.048 0.000 0.936 33 S CB -1.173 62.005 63.200 -0.037 0.000 0.766 33 S HN 0.638 nan 8.310 nan 0.000 0.528 34 T N -0.666 113.851 114.554 -0.061 0.000 3.107 34 T HA 0.379 4.773 4.350 0.073 0.000 0.249 34 T C 0.473 175.133 174.700 -0.067 0.000 1.096 34 T CA -0.415 61.649 62.100 -0.061 0.000 1.012 34 T CB -0.266 68.560 68.868 -0.070 0.000 0.977 34 T HN 0.404 nan 8.240 nan 0.000 0.527 35 I N 1.771 122.298 120.570 -0.072 0.000 2.412 35 I HA 0.519 4.733 4.170 0.073 0.000 0.296 35 I C -1.236 174.843 176.117 -0.065 0.000 0.987 35 I CA -1.691 59.565 61.300 -0.073 0.000 1.180 35 I CB 1.362 39.308 38.000 -0.090 0.000 1.340 35 I HN 0.020 nan 8.210 nan 0.000 0.455 36 I N 7.397 127.936 120.570 -0.053 0.000 2.353 36 I HA 0.270 4.484 4.170 0.073 0.000 0.293 36 I C 0.388 176.480 176.117 -0.042 0.000 0.992 36 I CA -0.270 61.005 61.300 -0.042 0.000 1.268 36 I CB 0.783 38.768 38.000 -0.025 0.000 1.387 36 I HN 0.409 nan 8.210 nan 0.000 0.478 37 K N 4.485 124.854 120.400 -0.052 0.000 2.312 37 K HA 0.528 4.892 4.320 0.073 0.000 0.287 37 K C 0.288 176.897 176.600 0.015 0.000 1.062 37 K CA -0.113 56.137 56.287 -0.062 0.000 0.934 37 K CB 0.469 32.896 32.500 -0.122 0.000 1.027 37 K HN 0.881 nan 8.250 nan 0.000 0.478 38 G N 2.624 111.468 108.800 0.072 0.000 3.039 38 G HA2 0.109 4.113 3.960 0.073 0.000 0.159 38 G HA3 0.109 4.113 3.960 0.073 0.000 0.159 38 G C -0.871 174.131 174.900 0.171 0.000 1.284 38 G CA -0.429 44.734 45.100 0.104 0.000 0.996 38 G HN 0.593 nan 8.290 nan 0.000 0.592 39 E N -0.116 120.154 120.200 0.117 0.000 2.481 39 E HA 0.231 4.625 4.350 0.073 0.000 0.263 39 E C -0.076 176.564 176.600 0.068 0.000 0.992 39 E CA 0.135 56.586 56.400 0.085 0.000 0.938 39 E CB 0.704 30.433 29.700 0.048 0.000 0.933 39 E HN 0.318 nan 8.360 nan 0.000 0.453 40 K N 3.604 123.993 120.400 -0.018 0.000 2.227 40 K HA 0.315 4.679 4.320 0.073 0.000 0.280 40 K C -0.808 175.662 176.600 -0.217 0.000 1.041 40 K CA -0.165 55.973 56.287 -0.250 0.000 0.905 40 K CB 0.463 32.817 32.500 -0.242 0.000 1.068 40 K HN 0.484 nan 8.250 nan 0.000 0.470 41 I N 5.340 125.717 120.570 -0.322 0.000 2.342 41 I HA 0.280 4.494 4.170 0.073 0.000 0.291 41 I C -0.883 175.188 176.117 -0.076 0.000 1.010 41 I CA -0.703 60.499 61.300 -0.163 0.000 1.308 41 I CB 0.620 38.499 38.000 -0.200 0.000 1.400 41 I HN 0.623 nan 8.210 nan 0.000 0.488 42 Y N 6.975 127.186 120.300 -0.149 0.000 2.521 42 Y HA 0.347 4.944 4.550 0.079 0.000 0.328 42 Y C -1.511 174.349 175.900 -0.067 0.000 1.151 42 Y CA -1.062 56.964 58.100 -0.123 0.000 1.054 42 Y CB 1.458 39.828 38.460 -0.150 0.000 1.338 42 Y HN 0.546 nan 8.280 nan 0.000 0.453 43 N N 4.037 122.298 118.700 -0.731 0.000 2.558 43 N HA 0.377 5.161 4.740 0.073 0.000 0.285 43 N C -0.021 174.965 175.510 -0.873 0.000 1.112 43 N CA 0.555 53.249 53.050 -0.593 0.000 0.857 43 N CB 2.023 40.341 38.487 -0.282 0.000 1.376 43 N HN 0.936 nan 8.380 nan 0.000 0.526 44 A N 2.881 125.160 122.820 -0.902 0.000 2.032 44 A HA -0.185 4.179 4.320 0.073 0.000 0.221 44 A C 1.780 179.226 177.584 -0.230 0.000 1.165 44 A CA 1.374 53.099 52.037 -0.519 0.000 0.645 44 A CB -0.085 18.859 19.000 -0.094 0.000 0.807 44 A HN 0.735 nan 8.150 nan 0.000 0.453 45 Q N -0.798 118.888 119.800 -0.190 0.000 2.137 45 Q HA -0.082 4.302 4.340 0.073 0.000 0.198 45 Q C 1.905 177.856 176.000 -0.082 0.000 0.960 45 Q CA 1.899 57.641 55.803 -0.101 0.000 0.847 45 Q CB -0.529 28.160 28.738 -0.080 0.000 0.915 45 Q HN 0.848 nan 8.270 nan 0.000 0.448 46 T N -2.715 111.773 114.554 -0.110 0.000 3.069 46 T HA 0.086 4.480 4.350 0.073 0.000 0.252 46 T C 0.332 175.004 174.700 -0.047 0.000 1.053 46 T CA 0.398 62.466 62.100 -0.053 0.000 0.964 46 T CB 0.163 69.009 68.868 -0.037 0.000 1.005 46 T HN 0.131 nan 8.240 nan 0.000 0.532 47 D N 0.548 120.875 120.400 -0.121 0.000 2.811 47 D HA -0.151 4.533 4.640 0.073 0.000 0.231 47 D C -0.509 175.775 176.300 -0.028 0.000 1.157 47 D CA 0.208 54.159 54.000 -0.082 0.000 0.716 47 D CB -1.537 39.282 40.800 0.032 0.000 1.077 47 D HN 0.426 nan 8.370 nan 0.000 0.428 48 I N 1.149 121.677 120.570 -0.071 0.000 2.556 48 I HA 0.157 4.371 4.170 0.073 0.000 0.284 48 I C 0.925 177.068 176.117 0.043 0.000 1.114 48 I CA 0.318 61.635 61.300 0.028 0.000 1.418 48 I CB 0.554 38.586 38.000 0.053 0.000 1.394 48 I HN 0.150 nan 8.210 nan 0.000 0.552 49 N N 4.000 122.743 118.700 0.072 0.000 2.312 49 N HA 0.803 5.587 4.740 0.073 0.000 0.296 49 N C -0.215 175.184 175.510 -0.186 0.000 1.193 49 N CA -0.444 52.571 53.050 -0.059 0.000 0.773 49 N CB 2.903 41.346 38.487 -0.074 0.000 1.435 49 N HN 0.800 nan 8.380 nan 0.000 0.484 50 G N 0.027 108.470 108.800 -0.596 0.000 2.316 50 G HA2 0.331 4.334 3.960 0.073 0.000 0.296 50 G HA3 0.331 4.334 3.960 0.073 0.000 0.296 50 G C -2.361 172.106 174.900 -0.721 0.000 1.399 50 G CA -0.765 44.000 45.100 -0.560 0.000 0.833 50 G HN 0.355 nan 8.290 nan 0.000 0.565 51 W N -0.468 120.703 121.300 -0.215 0.000 3.107 51 W HA 0.571 5.277 4.660 0.078 0.000 0.331 51 W C -1.294 175.137 176.519 -0.148 0.000 1.204 51 W CA -0.741 56.521 57.345 -0.138 0.000 1.184 51 W CB 2.246 31.653 29.460 -0.088 0.000 1.421 51 W HN 0.374 nan 8.180 nan 0.000 0.544 52 I N 2.741 123.392 120.570 0.134 0.000 2.353 52 I HA 0.353 4.567 4.170 0.073 0.000 0.293 52 I C 0.061 176.232 176.117 0.090 0.000 0.992 52 I CA -0.275 61.065 61.300 0.067 0.000 1.268 52 I CB 0.671 38.699 38.000 0.046 0.000 1.387 52 I HN 0.031 nan 8.210 nan 0.000 0.478 53 L N 5.874 127.127 121.223 0.050 0.000 2.309 53 L HA 0.720 5.104 4.340 0.073 0.000 0.261 53 L C -0.255 176.617 176.870 0.004 0.000 1.021 53 L CA -1.007 53.844 54.840 0.018 0.000 0.823 53 L CB 2.072 44.123 42.059 -0.013 0.000 1.366 53 L HN 0.485 nan 8.230 nan 0.000 0.423 54 R N 0.582 121.072 120.500 -0.017 0.000 2.533 54 R HA 0.298 4.682 4.340 0.073 0.000 0.288 54 R C -1.913 174.361 176.300 -0.043 0.000 1.039 54 R CA -0.529 55.555 56.100 -0.026 0.000 0.909 54 R CB 1.792 32.047 30.300 -0.075 0.000 1.195 54 R HN 0.614 nan 8.270 nan 0.000 0.438 55 D N 2.926 123.298 120.400 -0.048 0.000 2.453 55 D HA 0.140 4.824 4.640 0.073 0.000 0.238 55 D C -0.290 175.934 176.300 -0.128 0.000 1.088 55 D CA -0.251 53.696 54.000 -0.087 0.000 0.854 55 D CB 1.475 42.209 40.800 -0.110 0.000 1.076 55 D HN 0.567 nan 8.370 nan 0.000 0.533 56 D N 2.023 122.374 120.400 -0.083 0.000 2.347 56 D HA -0.044 4.640 4.640 0.073 0.000 0.213 56 D C 1.198 177.413 176.300 -0.142 0.000 0.985 56 D CA 0.607 54.562 54.000 -0.075 0.000 0.879 56 D CB 0.786 41.603 40.800 0.029 0.000 0.919 56 D HN 0.388 nan 8.370 nan 0.000 0.526 57 T N -0.187 114.288 114.554 -0.131 0.000 2.852 57 T HA -0.031 4.363 4.350 0.073 0.000 0.256 57 T C 2.090 176.696 174.700 -0.156 0.000 1.038 57 T CA 0.615 62.647 62.100 -0.115 0.000 1.141 57 T CB 0.124 68.940 68.868 -0.086 0.000 0.869 57 T HN -0.025 nan 8.240 nan 0.000 0.439 58 S N 0.714 116.304 115.700 -0.183 0.000 2.528 58 S HA 0.129 4.643 4.470 0.073 0.000 0.219 58 S C 0.430 174.854 174.600 -0.294 0.000 0.985 58 S CA 0.010 58.097 58.200 -0.188 0.000 0.914 58 S CB -0.113 62.993 63.200 -0.156 0.000 0.776 58 S HN 0.487 nan 8.310 nan 0.000 0.526 59 K N 1.727 121.828 120.400 -0.499 0.000 3.239 59 K HA -0.189 4.175 4.320 0.073 0.000 0.270 59 K C -0.424 175.691 176.600 -0.808 0.000 1.049 59 K CA 0.764 56.401 56.287 -1.084 0.000 0.769 59 K CB -1.700 30.343 32.500 -0.761 0.000 1.305 59 K HN 0.772 nan 8.250 nan 0.000 0.469 60 E N 0.084 120.030 120.200 -0.422 0.000 2.356 60 E HA 0.546 4.940 4.350 0.073 0.000 0.275 60 E C -0.888 175.754 176.600 0.071 0.000 0.904 60 E CA -1.118 55.238 56.400 -0.074 0.000 0.757 60 E CB 1.671 31.337 29.700 -0.057 0.000 1.232 60 E HN 0.174 nan 8.360 nan 0.000 0.442 61 I N 3.314 123.956 120.570 0.120 0.000 2.312 61 I HA 0.316 4.530 4.170 0.073 0.000 0.290 61 I C -0.322 175.824 176.117 0.048 0.000 1.008 61 I CA -0.679 60.670 61.300 0.082 0.000 1.226 61 I CB 0.868 38.913 38.000 0.074 0.000 1.371 61 I HN 0.432 nan 8.210 nan 0.000 0.468 62 I N 5.659 126.248 120.570 0.031 0.000 2.385 62 I HA 0.308 4.522 4.170 0.073 0.000 0.294 62 I C -0.076 176.061 176.117 0.033 0.000 0.988 62 I CA -0.246 61.075 61.300 0.034 0.000 1.265 62 I CB 1.636 39.638 38.000 0.005 0.000 1.388 62 I HN 0.448 nan 8.210 nan 0.000 0.480 63 T N 5.568 120.148 114.554 0.044 0.000 2.833 63 T HA 0.448 4.842 4.350 0.073 0.000 0.297 63 T C -0.289 174.388 174.700 -0.038 0.000 1.015 63 T CA -0.469 61.622 62.100 -0.015 0.000 0.963 63 T CB 1.169 70.048 68.868 0.019 0.000 0.955 63 T HN 0.202 nan 8.240 nan 0.000 0.449 64 V N 3.728 123.588 119.914 -0.089 0.000 2.483 64 V HA 0.628 4.792 4.120 0.073 0.000 0.295 64 V C -0.719 175.253 176.094 -0.204 0.000 1.035 64 V CA -0.982 61.308 62.300 -0.017 0.000 0.896 64 V CB 1.153 33.041 31.823 0.108 0.000 0.986 64 V HN 0.764 nan 8.190 nan 0.000 0.447 65 F N 2.635 122.653 119.950 0.113 0.000 2.467 65 F HA 0.581 5.153 4.527 0.075 0.000 0.336 65 F C 0.477 176.279 175.800 0.003 0.000 1.123 65 F CA -0.565 57.466 58.000 0.052 0.000 0.964 65 F CB 1.678 40.695 39.000 0.028 0.000 1.136 65 F HN 0.403 nan 8.300 nan 0.000 0.447 66 R N 1.433 121.997 120.500 0.106 0.000 2.582 66 R HA 0.520 4.904 4.340 0.073 0.000 0.271 66 R C 0.490 176.661 176.300 -0.215 0.000 1.078 66 R CA -0.139 55.854 56.100 -0.179 0.000 1.127 66 R CB 0.693 30.886 30.300 -0.177 0.000 1.038 66 R HN 0.876 nan 8.270 nan 0.000 0.500 67 G N 0.517 108.977 108.800 -0.567 0.000 2.535 67 G HA2 0.075 4.079 3.960 0.073 0.000 0.282 67 G HA3 0.075 4.079 3.960 0.073 0.000 0.282 67 G C -0.761 174.209 174.900 0.116 0.000 1.350 67 G CA -0.602 44.488 45.100 -0.016 0.000 1.039 67 G HN 0.594 nan 8.290 nan 0.000 0.509 68 T N 0.016 114.753 114.554 0.306 0.000 2.800 68 T HA 0.318 4.712 4.350 0.073 0.000 0.283 68 T C 1.192 176.100 174.700 0.346 0.000 0.999 68 T CA 1.056 63.330 62.100 0.289 0.000 1.176 68 T CB 0.704 69.745 68.868 0.289 0.000 0.973 68 T HN 0.779 nan 8.240 nan 0.000 0.519 69 G N 1.768 110.715 108.800 0.245 0.000 3.695 69 G HA2 0.467 4.471 3.960 0.073 0.000 0.277 69 G HA3 0.467 4.471 3.960 0.073 0.000 0.277 69 G C 0.156 175.170 174.900 0.189 0.000 1.001 69 G CA 0.147 45.401 45.100 0.257 0.000 0.837 69 G HN 0.901 nan 8.290 nan 0.000 0.492 70 S N -0.950 114.848 115.700 0.163 0.000 2.655 70 S HA 0.276 4.790 4.470 0.073 0.000 0.266 70 S C 0.173 174.840 174.600 0.112 0.000 1.149 70 S CA 0.040 58.316 58.200 0.127 0.000 0.818 70 S CB 0.862 64.130 63.200 0.113 0.000 1.130 70 S HN -0.009 nan 8.310 nan 0.000 0.476 71 D N 0.825 121.278 120.400 0.089 0.000 2.178 71 D HA -0.083 4.601 4.640 0.073 0.000 0.202 71 D C 1.453 177.794 176.300 0.068 0.000 0.974 71 D CA 1.717 55.761 54.000 0.073 0.000 0.841 71 D CB -1.003 39.832 40.800 0.058 0.000 0.953 71 D HN 0.548 nan 8.370 nan 0.000 0.478 72 T N 1.243 115.838 114.554 0.068 0.000 2.737 72 T HA -0.109 4.285 4.350 0.073 0.000 0.265 72 T C 1.709 176.453 174.700 0.073 0.000 1.038 72 T CA 1.154 63.288 62.100 0.058 0.000 1.144 72 T CB -0.219 68.677 68.868 0.047 0.000 0.866 72 T HN 0.079 nan 8.240 nan 0.000 0.434 73 N N 1.137 119.895 118.700 0.097 0.000 2.166 73 N HA -0.009 4.775 4.740 0.073 0.000 0.186 73 N C 1.585 177.179 175.510 0.140 0.000 1.019 73 N CA 0.468 53.595 53.050 0.128 0.000 0.856 73 N CB -0.570 38.006 38.487 0.149 0.000 0.993 73 N HN 0.156 nan 8.380 nan 0.000 0.426 74 L N 1.535 122.830 121.223 0.120 0.000 2.201 74 L HA -0.072 4.312 4.340 0.073 0.000 0.212 74 L C 1.902 178.815 176.870 0.072 0.000 1.105 74 L CA 1.443 56.347 54.840 0.108 0.000 0.775 74 L CB -0.551 41.565 42.059 0.094 0.000 0.913 74 L HN 0.196 nan 8.230 nan 0.000 0.440 75 Q N -1.026 118.808 119.800 0.057 0.000 2.124 75 Q HA -0.186 4.198 4.340 0.073 0.000 0.202 75 Q C 2.196 178.213 176.000 0.028 0.000 0.977 75 Q CA 1.636 57.455 55.803 0.028 0.000 0.850 75 Q CB -0.202 28.551 28.738 0.025 0.000 0.901 75 Q HN 0.519 nan 8.270 nan 0.000 0.429 76 L N 0.535 121.796 121.223 0.063 0.000 2.027 76 L HA -0.198 4.186 4.340 0.073 0.000 0.206 76 L C 1.857 178.731 176.870 0.008 0.000 1.074 76 L CA 0.865 55.744 54.840 0.065 0.000 0.745 76 L CB -0.536 41.613 42.059 0.150 0.000 0.898 76 L HN 0.164 nan 8.230 nan 0.000 0.433 77 D N 0.180 120.622 120.400 0.071 0.000 2.106 77 D HA -0.199 4.485 4.640 0.073 0.000 0.191 77 D C 2.239 178.624 176.300 0.141 0.000 0.997 77 D CA 2.280 56.338 54.000 0.096 0.000 0.834 77 D CB -0.448 40.457 40.800 0.176 0.000 0.956 77 D HN 0.394 nan 8.370 nan 0.000 0.448 78 T N -1.449 113.115 114.554 0.017 0.000 3.007 78 T HA -0.135 4.259 4.350 0.073 0.000 0.270 78 T C 0.995 175.478 174.700 -0.361 0.000 1.107 78 T CA 0.303 62.290 62.100 -0.187 0.000 1.118 78 T CB -0.147 68.619 68.868 -0.169 0.000 0.889 78 T HN -0.094 nan 8.240 nan 0.000 0.506 79 N N 1.046 119.648 118.700 -0.163 0.000 2.555 79 N HA 0.100 4.884 4.740 0.073 0.000 0.244 79 N C -0.285 175.061 175.510 -0.274 0.000 1.114 79 N CA -0.303 52.627 53.050 -0.200 0.000 0.963 79 N CB -0.021 38.404 38.487 -0.104 0.000 1.276 79 N HN 0.567 nan 8.380 nan 0.000 0.510 80 Y N 0.660 120.726 120.300 -0.389 0.000 2.502 80 Y HA -0.004 4.588 4.550 0.070 0.000 0.295 80 Y C 0.869 176.669 175.900 -0.165 0.000 1.193 80 Y CA -0.417 57.420 58.100 -0.438 0.000 1.295 80 Y CB 0.374 38.653 38.460 -0.302 0.000 1.059 80 Y HN 0.178 nan 8.280 nan 0.000 0.514 81 T N 2.989 117.533 114.554 -0.016 0.000 2.831 81 T HA 0.043 4.437 4.350 0.073 0.000 0.291 81 T C 0.220 174.918 174.700 -0.004 0.000 0.981 81 T CA 0.084 62.185 62.100 0.002 0.000 1.174 81 T CB 0.238 69.090 68.868 -0.027 0.000 0.929 81 T HN 0.162 nan 8.240 nan 0.000 0.532 82 L N 3.385 124.590 121.223 -0.029 0.000 2.380 82 L HA 0.402 4.786 4.340 0.073 0.000 0.273 82 L C 0.883 177.666 176.870 -0.145 0.000 1.138 82 L CA 0.023 54.777 54.840 -0.144 0.000 0.832 82 L CB 0.978 42.896 42.059 -0.235 0.000 1.124 82 L HN 0.597 nan 8.230 nan 0.000 0.454 83 T N 4.015 118.450 114.554 -0.198 0.000 2.956 83 T HA 0.422 4.816 4.350 0.073 0.000 0.312 83 T C -2.676 171.840 174.700 -0.307 0.000 1.151 83 T CA -1.402 60.554 62.100 -0.239 0.000 1.024 83 T CB 2.083 70.790 68.868 -0.267 0.000 1.140 83 T HN 0.167 nan 8.240 nan 0.000 0.473 84 P HA 0.169 nan 4.420 nan 0.000 0.266 84 P C -0.748 176.434 177.300 -0.197 0.000 1.195 84 P CA -0.240 62.755 63.100 -0.175 0.000 0.768 84 P CB 0.153 31.786 31.700 -0.110 0.000 0.838 85 F N 3.537 123.346 119.950 -0.236 0.000 2.640 85 F HA 0.085 4.658 4.527 0.077 0.000 0.354 85 F C 0.783 176.606 175.800 0.038 0.000 1.213 85 F CA -0.290 57.652 58.000 -0.096 0.000 1.314 85 F CB -0.945 38.000 39.000 -0.091 0.000 1.679 85 F HN 0.225 nan 8.300 nan 0.000 0.622 86 D N 0.029 120.477 120.400 0.080 0.000 2.351 86 D HA -0.161 4.523 4.640 0.073 0.000 0.216 86 D C 2.322 178.634 176.300 0.020 0.000 0.968 86 D CA 1.521 55.553 54.000 0.054 0.000 0.899 86 D CB -0.037 40.807 40.800 0.074 0.000 0.907 86 D HN 0.472 nan 8.370 nan 0.000 0.514 87 T N -1.838 112.699 114.554 -0.028 0.000 3.023 87 T HA -0.030 4.364 4.350 0.073 0.000 0.266 87 T C 0.964 175.566 174.700 -0.164 0.000 1.093 87 T CA 0.052 62.103 62.100 -0.082 0.000 1.129 87 T CB 0.151 69.018 68.868 -0.002 0.000 0.899 87 T HN -0.009 nan 8.240 nan 0.000 0.491 88 L N 2.131 123.170 121.223 -0.306 0.000 2.556 88 L HA 0.492 4.876 4.340 0.073 0.000 0.243 88 L C -2.239 174.581 176.870 -0.082 0.000 1.331 88 L CA -2.352 52.375 54.840 -0.188 0.000 0.927 88 L CB 1.674 43.586 42.059 -0.245 0.000 1.219 88 L HN -0.177 nan 8.230 nan 0.000 0.490 89 P HA -0.231 nan 4.420 nan 0.000 0.216 89 P C 1.047 178.351 177.300 0.007 0.000 1.150 89 P CA 1.158 64.255 63.100 -0.005 0.000 0.843 89 P CB 0.059 31.761 31.700 0.002 0.000 0.787 90 Q N -1.167 118.641 119.800 0.013 0.000 2.561 90 Q HA -0.113 4.271 4.340 0.073 0.000 0.217 90 Q C 0.470 176.503 176.000 0.056 0.000 0.980 90 Q CA 0.747 56.585 55.803 0.058 0.000 0.927 90 Q CB -1.565 27.236 28.738 0.106 0.000 0.980 90 Q HN 0.220 nan 8.270 nan 0.000 0.525 91 C N 3.266 122.525 119.300 -0.069 0.000 2.136 91 C HA 0.312 4.816 4.460 0.073 0.000 0.381 91 C C 0.213 175.219 174.990 0.026 0.000 1.039 91 C CA -1.172 57.756 59.018 -0.150 0.000 1.491 91 C CB -1.890 25.684 27.740 -0.277 0.000 1.663 91 C HN 0.432 nan 8.230 nan 0.000 0.470 92 N N 3.307 122.052 118.700 0.075 0.000 2.365 92 N HA -0.009 4.775 4.740 0.073 0.000 0.265 92 N C 0.768 176.311 175.510 0.056 0.000 1.288 92 N CA 1.406 54.495 53.050 0.064 0.000 0.869 92 N CB 0.252 38.782 38.487 0.071 0.000 1.071 92 N HN 0.706 nan 8.380 nan 0.000 0.480 93 D N 0.861 121.281 120.400 0.033 0.000 3.070 93 D HA -0.216 4.468 4.640 0.073 0.000 0.220 93 D C -0.522 175.786 176.300 0.013 0.000 1.176 93 D CA 0.664 54.673 54.000 0.015 0.000 0.924 93 D CB -1.705 39.102 40.800 0.013 0.000 1.124 93 D HN 0.465 nan 8.370 nan 0.000 0.411 94 C N 1.240 120.564 119.300 0.040 0.000 2.644 94 C HA 0.380 4.884 4.460 0.073 0.000 0.417 94 C C 0.923 175.881 174.990 -0.054 0.000 1.304 94 C CA -0.263 58.782 59.018 0.044 0.000 2.035 94 C CB 0.452 28.276 27.740 0.140 0.000 2.673 94 C HN 0.093 nan 8.230 nan 0.000 0.602 95 E N 0.816 120.919 120.200 -0.162 0.000 2.292 95 E HA 0.615 5.009 4.350 0.073 0.000 0.272 95 E C -0.891 175.445 176.600 -0.441 0.000 0.881 95 E CA -0.520 55.719 56.400 -0.267 0.000 0.754 95 E CB 2.057 31.613 29.700 -0.240 0.000 1.201 95 E HN 0.588 nan 8.360 nan 0.000 0.425 96 V N -1.495 118.142 119.914 -0.462 0.000 3.181 96 V HA 0.428 4.592 4.120 0.073 0.000 0.314 96 V C 0.107 176.135 176.094 -0.109 0.000 1.173 96 V CA -1.021 60.997 62.300 -0.469 0.000 1.052 96 V CB 1.610 33.007 31.823 -0.710 0.000 1.123 96 V HN 0.772 nan 8.190 nan 0.000 0.454 97 H N 0.759 119.841 119.070 0.019 0.000 3.145 97 H HA 0.136 4.734 4.556 0.070 0.000 0.288 97 H C 1.344 176.741 175.328 0.116 0.000 0.969 97 H CA 1.011 57.176 56.048 0.194 0.000 1.444 97 H CB 1.189 31.097 29.762 0.243 0.000 1.500 97 H HN 0.998 nan 8.280 nan 0.000 0.552 98 G N 4.218 113.037 108.800 0.032 0.000 2.514 98 G HA2 -0.322 3.682 3.960 0.073 0.000 0.217 98 G HA3 -0.322 3.682 3.960 0.073 0.000 0.217 98 G C 1.716 176.740 174.900 0.206 0.000 1.198 98 G CA 0.649 45.807 45.100 0.095 0.000 0.780 98 G HN 0.718 nan 8.290 nan 0.000 0.565 99 G N -0.379 108.497 108.800 0.127 0.000 2.442 99 G HA2 -0.195 3.809 3.960 0.073 0.000 0.219 99 G HA3 -0.195 3.809 3.960 0.073 0.000 0.219 99 G C 1.639 176.684 174.900 0.242 0.000 1.141 99 G CA 0.882 46.063 45.100 0.136 0.000 0.763 99 G HN 0.576 nan 8.290 nan 0.000 0.554 100 Y N -1.764 118.799 120.300 0.437 0.000 2.395 100 Y HA -0.001 4.591 4.550 0.069 0.000 0.293 100 Y C 2.463 178.510 175.900 0.244 0.000 1.123 100 Y CA 0.485 58.686 58.100 0.167 0.000 1.227 100 Y CB -0.054 38.369 38.460 -0.062 0.000 1.012 100 Y HN 0.244 nan 8.280 nan 0.000 0.552 101 Y N 0.560 121.056 120.300 0.328 0.000 2.263 101 Y HA -0.219 4.320 4.550 -0.018 0.000 0.292 101 Y C 2.102 178.171 175.900 0.282 0.000 1.130 101 Y CA 0.846 59.148 58.100 0.336 0.000 1.179 101 Y CB -0.344 38.264 38.460 0.248 0.000 0.998 101 Y HN -0.015 nan 8.280 nan 0.000 0.532 102 I N 0.161 120.877 120.570 0.243 0.000 2.208 102 I HA -0.247 3.967 4.170 0.073 0.000 0.245 102 I C 2.597 178.735 176.117 0.035 0.000 1.097 102 I CA 1.712 63.068 61.300 0.093 0.000 1.363 102 I CB -1.912 36.156 38.000 0.113 0.000 1.051 102 I HN 0.389 nan 8.210 nan 0.000 0.413 103 G N -0.243 108.632 108.800 0.126 0.000 2.402 103 G HA2 -0.261 3.743 3.960 0.073 0.000 0.216 103 G HA3 -0.261 3.743 3.960 0.073 0.000 0.216 103 G C 1.667 176.615 174.900 0.080 0.000 1.162 103 G CA 0.406 45.565 45.100 0.098 0.000 0.777 103 G HN 0.526 nan 8.290 nan 0.000 0.539 104 W N 2.237 123.487 121.300 -0.083 0.000 2.333 104 W HA -0.201 4.502 4.660 0.072 0.000 0.316 104 W C 2.345 178.761 176.519 -0.171 0.000 1.215 104 W CA 1.728 59.001 57.345 -0.119 0.000 1.278 104 W CB -0.101 29.324 29.460 -0.058 0.000 1.154 104 W HN 0.324 nan 8.180 nan 0.000 0.486 105 I N 0.962 121.162 120.570 -0.617 0.000 2.756 105 I HA -0.187 4.027 4.170 0.073 0.000 0.262 105 I C 2.285 178.135 176.117 -0.445 0.000 1.225 105 I CA 1.717 62.582 61.300 -0.725 0.000 1.472 105 I CB -0.999 36.638 38.000 -0.604 0.000 1.094 105 I HN -0.033 nan 8.210 nan 0.000 0.454 106 S N 1.604 117.131 115.700 -0.289 0.000 2.489 106 S HA -0.016 4.498 4.470 0.073 0.000 0.228 106 S C 1.596 176.082 174.600 -0.191 0.000 0.995 106 S CA 0.717 58.800 58.200 -0.194 0.000 0.934 106 S CB -0.222 62.904 63.200 -0.123 0.000 0.771 106 S HN 0.579 nan 8.310 nan 0.000 0.522 107 V N -2.529 117.247 119.914 -0.230 0.000 3.411 107 V HA 0.299 4.463 4.120 0.073 0.000 0.287 107 V C 1.999 177.938 176.094 -0.258 0.000 1.543 107 V CA 0.389 62.596 62.300 -0.156 0.000 1.028 107 V CB -0.589 31.244 31.823 0.016 0.000 0.840 107 V HN 0.402 nan 8.190 nan 0.000 0.435 108 Q N 1.644 121.069 119.800 -0.624 0.000 2.028 108 Q HA -0.349 4.035 4.340 0.073 0.000 0.213 108 Q C 1.823 177.621 176.000 -0.337 0.000 1.017 108 Q CA 3.109 58.389 55.803 -0.871 0.000 0.875 108 Q CB -0.374 27.623 28.738 -1.234 0.000 0.962 108 Q HN 0.713 nan 8.270 nan 0.000 0.413 109 D N -0.242 120.004 120.400 -0.257 0.000 2.144 109 D HA -0.201 4.483 4.640 0.073 0.000 0.199 109 D C 1.929 178.193 176.300 -0.061 0.000 0.984 109 D CA 1.443 55.370 54.000 -0.123 0.000 0.834 109 D CB -0.233 40.500 40.800 -0.113 0.000 0.955 109 D HN 0.503 nan 8.370 nan 0.000 0.465 110 Q N 0.850 120.609 119.800 -0.068 0.000 2.016 110 Q HA -0.127 4.257 4.340 0.073 0.000 0.200 110 Q C 2.278 178.289 176.000 0.018 0.000 0.978 110 Q CA 1.161 56.950 55.803 -0.023 0.000 0.833 110 Q CB 0.067 28.789 28.738 -0.027 0.000 0.895 110 Q HN 0.033 nan 8.270 nan 0.000 0.427 111 V N 1.461 121.401 119.914 0.043 0.000 2.392 111 V HA -0.260 3.904 4.120 0.073 0.000 0.249 111 V C 1.911 178.096 176.094 0.150 0.000 1.059 111 V CA 2.259 64.641 62.300 0.136 0.000 1.051 111 V CB -0.509 31.501 31.823 0.311 0.000 0.658 111 V HN 0.421 nan 8.190 nan 0.000 0.455 112 E N -0.517 119.758 120.200 0.126 0.000 2.216 112 E HA -0.086 4.308 4.350 0.073 0.000 0.192 112 E C 2.364 179.037 176.600 0.122 0.000 0.988 112 E CA 1.007 57.502 56.400 0.159 0.000 0.834 112 E CB -0.047 29.740 29.700 0.145 0.000 0.772 112 E HN 0.520 nan 8.360 nan 0.000 0.479 113 S N 1.110 116.854 115.700 0.073 0.000 2.345 113 S HA -0.063 4.451 4.470 0.073 0.000 0.220 113 S C 2.031 176.670 174.600 0.065 0.000 1.031 113 S CA 0.736 58.971 58.200 0.058 0.000 0.996 113 S CB -0.111 63.106 63.200 0.029 0.000 0.882 113 S HN 0.177 nan 8.310 nan 0.000 0.445 114 L N 1.124 122.382 121.223 0.058 0.000 2.093 114 L HA -0.066 4.318 4.340 0.073 0.000 0.208 114 L C 2.347 179.255 176.870 0.063 0.000 1.085 114 L CA 0.763 55.634 54.840 0.053 0.000 0.755 114 L CB -0.759 41.322 42.059 0.036 0.000 0.904 114 L HN 0.185 nan 8.230 nan 0.000 0.435 115 V N 0.339 120.299 119.914 0.077 0.000 2.295 115 V HA -0.327 3.837 4.120 0.073 0.000 0.246 115 V C 2.593 178.728 176.094 0.069 0.000 1.049 115 V CA 2.090 64.423 62.300 0.055 0.000 1.024 115 V CB -0.536 31.325 31.823 0.063 0.000 0.648 115 V HN 0.457 nan 8.190 nan 0.000 0.447 116 K N -0.431 120.054 120.400 0.143 0.000 2.147 116 K HA -0.238 4.126 4.320 0.073 0.000 0.205 116 K C 2.276 178.942 176.600 0.110 0.000 1.049 116 K CA 1.484 57.882 56.287 0.186 0.000 0.936 116 K CB -0.170 32.441 32.500 0.185 0.000 0.722 116 K HN 0.447 nan 8.250 nan 0.000 0.446 117 Q N 0.008 119.856 119.800 0.080 0.000 2.124 117 Q HA -0.192 4.192 4.340 0.073 0.000 0.202 117 Q C 1.847 177.883 176.000 0.060 0.000 0.977 117 Q CA 1.417 57.255 55.803 0.057 0.000 0.850 117 Q CB 0.218 28.986 28.738 0.050 0.000 0.901 117 Q HN 0.431 nan 8.270 nan 0.000 0.429 118 Q N -0.951 118.898 119.800 0.081 0.000 2.165 118 Q HA 0.053 4.437 4.340 0.073 0.000 0.197 118 Q C 1.930 178.011 176.000 0.137 0.000 0.952 118 Q CA 1.057 56.940 55.803 0.133 0.000 0.848 118 Q CB -0.211 28.595 28.738 0.114 0.000 0.931 118 Q HN 0.364 nan 8.270 nan 0.000 0.470 119 A N 1.475 124.347 122.820 0.087 0.000 1.972 119 A HA -0.169 4.195 4.320 0.073 0.000 0.219 119 A C 2.310 179.943 177.584 0.082 0.000 1.169 119 A CA 1.973 54.066 52.037 0.093 0.000 0.635 119 A CB -0.520 18.538 19.000 0.097 0.000 0.810 119 A HN 0.453 nan 8.150 nan 0.000 0.446 120 S N -0.473 115.262 115.700 0.058 0.000 2.447 120 S HA -0.179 4.335 4.470 0.073 0.000 0.233 120 S C 1.708 176.242 174.600 -0.109 0.000 1.006 120 S CA 1.263 59.466 58.200 0.005 0.000 0.957 120 S CB -0.338 62.869 63.200 0.012 0.000 0.773 120 S HN 0.747 nan 8.310 nan 0.000 0.507 121 Q N -0.525 119.145 119.800 -0.216 0.000 2.376 121 Q HA 0.170 4.554 4.340 0.073 0.000 0.206 121 Q C -0.432 175.010 176.000 -0.929 0.000 0.921 121 Q CA 0.523 55.989 55.803 -0.563 0.000 0.911 121 Q CB 0.201 28.515 28.738 -0.706 0.000 1.032 121 Q HN 0.728 nan 8.270 nan 0.000 0.510 122 Y N -0.630 119.539 120.300 -0.218 0.000 2.584 122 Y HA 0.279 4.872 4.550 0.072 0.000 0.358 122 Y C -2.025 173.785 175.900 -0.149 0.000 1.028 122 Y CA -2.375 55.495 58.100 -0.383 0.000 1.148 122 Y CB 0.935 38.799 38.460 -0.993 0.000 1.126 122 Y HN 0.028 nan 8.280 nan 0.000 0.658 123 P HA -0.195 nan 4.420 nan 0.000 0.216 123 P C 0.879 178.274 177.300 0.159 0.000 1.154 123 P CA 1.809 64.966 63.100 0.096 0.000 0.865 123 P CB 0.457 32.192 31.700 0.058 0.000 0.789 124 D N -3.065 117.452 120.400 0.196 0.000 2.347 124 D HA -0.046 4.638 4.640 0.073 0.000 0.213 124 D C 0.334 176.836 176.300 0.336 0.000 0.985 124 D CA 0.526 54.668 54.000 0.237 0.000 0.879 124 D CB -0.197 40.735 40.800 0.220 0.000 0.919 124 D HN 0.185 nan 8.370 nan 0.000 0.526 125 Y N 1.384 121.750 120.300 0.110 0.000 2.397 125 Y HA 0.271 4.865 4.550 0.073 0.000 0.335 125 Y C 0.967 176.897 175.900 0.049 0.000 1.213 125 Y CA -1.431 56.710 58.100 0.068 0.000 1.391 125 Y CB 0.346 38.838 38.460 0.054 0.000 1.293 125 Y HN -0.176 nan 8.280 nan 0.000 0.557 126 A N 4.039 126.949 122.820 0.149 0.000 2.332 126 A HA 0.569 4.933 4.320 0.073 0.000 0.258 126 A C -0.720 176.921 177.584 0.095 0.000 1.087 126 A CA -0.575 51.523 52.037 0.103 0.000 0.802 126 A CB 0.096 19.139 19.000 0.071 0.000 1.042 126 A HN 0.732 nan 8.150 nan 0.000 0.489 127 L N 1.755 123.022 121.223 0.072 0.000 2.319 127 L HA 0.403 4.787 4.340 0.073 0.000 0.281 127 L C -0.398 176.539 176.870 0.111 0.000 1.005 127 L CA -0.314 54.553 54.840 0.043 0.000 0.828 127 L CB 1.576 43.595 42.059 -0.067 0.000 1.227 127 L HN 0.674 nan 8.230 nan 0.000 0.415 128 T N 2.540 117.171 114.554 0.129 0.000 2.823 128 T HA 0.594 4.988 4.350 0.073 0.000 0.279 128 T C -0.136 174.679 174.700 0.190 0.000 0.998 128 T CA -0.440 61.783 62.100 0.205 0.000 0.994 128 T CB 2.383 71.381 68.868 0.216 0.000 0.960 128 T HN 0.197 nan 8.240 nan 0.000 0.448 129 V N 2.513 122.565 119.914 0.231 0.000 2.540 129 V HA 0.828 4.992 4.120 0.073 0.000 0.302 129 V C 0.166 176.415 176.094 0.259 0.000 1.035 129 V CA -0.619 61.816 62.300 0.225 0.000 0.873 129 V CB 1.836 33.785 31.823 0.210 0.000 0.992 129 V HN 0.986 nan 8.190 nan 0.000 0.428 130 T N 2.072 116.788 114.554 0.270 0.000 2.816 130 T HA 0.900 5.294 4.350 0.073 0.000 0.299 130 T C -0.519 174.366 174.700 0.309 0.000 1.230 130 T CA 0.209 62.489 62.100 0.299 0.000 1.007 130 T CB 2.017 71.069 68.868 0.308 0.000 1.289 130 T HN 1.509 nan 8.240 nan 0.000 0.508 131 G N 1.196 110.200 108.800 0.340 0.000 2.340 131 G HA2 0.387 4.391 3.960 0.073 0.000 0.298 131 G HA3 0.387 4.391 3.960 0.073 0.000 0.298 131 G C -2.082 173.036 174.900 0.365 0.000 1.498 131 G CA -0.706 44.581 45.100 0.312 0.000 0.847 131 G HN 0.947 nan 8.290 nan 0.000 0.594 132 H N 0.716 119.908 119.070 0.204 0.000 2.489 132 H HA 0.689 5.289 4.556 0.074 0.000 0.343 132 H C 0.745 176.193 175.328 0.199 0.000 1.086 132 H CA 1.025 57.189 56.048 0.192 0.000 1.198 132 H CB 1.514 31.370 29.762 0.157 0.000 1.490 132 H HN 2.167 nan 8.280 nan 0.000 0.504 133 A N 3.653 126.287 122.820 -0.310 0.000 5.471 133 A HA -0.371 3.993 4.320 0.073 0.000 0.292 133 A C 1.720 179.235 177.584 -0.116 0.000 2.024 133 A CA 1.566 53.533 52.037 -0.117 0.000 0.716 133 A CB -1.897 17.141 19.000 0.063 0.000 1.221 133 A HN 0.958 nan 8.150 nan 0.000 0.364 134 L N 0.160 121.343 121.223 -0.066 0.000 2.051 134 L HA 0.069 4.453 4.340 0.073 0.000 0.214 134 L C 2.340 179.003 176.870 -0.345 0.000 1.076 134 L CA 3.637 58.275 54.840 -0.336 0.000 0.758 134 L CB -1.690 40.387 42.059 0.030 0.000 0.890 134 L HN 1.605 nan 8.230 nan 0.000 0.433 135 G N -0.946 107.802 108.800 -0.087 0.000 2.450 135 G HA2 -0.187 3.817 3.960 0.073 0.000 0.220 135 G HA3 -0.187 3.817 3.960 0.073 0.000 0.220 135 G C 1.589 176.470 174.900 -0.030 0.000 1.130 135 G CA 1.087 46.189 45.100 0.002 0.000 0.760 135 G HN 0.792 nan 8.290 nan 0.000 0.557 136 A N 0.697 123.485 122.820 -0.053 0.000 1.898 136 A HA 0.063 4.427 4.320 0.073 0.000 0.216 136 A C 2.691 180.174 177.584 -0.169 0.000 1.181 136 A CA 2.134 54.145 52.037 -0.044 0.000 0.620 136 A CB -0.517 18.471 19.000 -0.020 0.000 0.819 136 A HN 0.295 nan 8.150 nan 0.000 0.442 137 S N -0.472 115.020 115.700 -0.347 0.000 2.402 137 S HA -0.082 4.432 4.470 0.073 0.000 0.229 137 S C 1.927 176.268 174.600 -0.430 0.000 1.021 137 S CA 1.339 59.290 58.200 -0.416 0.000 0.974 137 S CB -0.256 62.468 63.200 -0.794 0.000 0.800 137 S HN 0.439 nan 8.310 nan 0.000 0.484 138 M N 1.161 120.446 119.600 -0.525 0.000 2.296 138 M HA 0.063 4.587 4.480 0.073 0.000 0.265 138 M C 2.291 178.141 176.300 -0.750 0.000 1.064 138 M CA 0.882 55.781 55.300 -0.669 0.000 1.109 138 M CB -1.461 30.615 32.600 -0.875 0.000 1.396 138 M HN 0.379 nan 8.290 nan 0.000 0.430 139 A N -0.124 122.468 122.820 -0.380 0.000 1.874 139 A HA 0.126 4.490 4.320 0.073 0.000 0.214 139 A C 2.414 179.909 177.584 -0.148 0.000 1.189 139 A CA 1.607 53.599 52.037 -0.075 0.000 0.615 139 A CB -0.837 18.235 19.000 0.120 0.000 0.830 139 A HN 0.422 nan 8.150 nan 0.000 0.443 140 A N 0.344 123.041 122.820 -0.205 0.000 1.865 140 A HA -0.127 4.237 4.320 0.073 0.000 0.217 140 A C 2.136 179.629 177.584 -0.152 0.000 1.191 140 A CA 1.689 53.581 52.037 -0.241 0.000 0.623 140 A CB -0.780 18.137 19.000 -0.139 0.000 0.826 140 A HN 0.484 nan 8.150 nan 0.000 0.444 141 L N -0.829 120.259 121.223 -0.225 0.000 2.083 141 L HA -0.155 4.229 4.340 0.073 0.000 0.209 141 L C 2.712 179.291 176.870 -0.485 0.000 1.083 141 L CA 1.855 56.492 54.840 -0.338 0.000 0.752 141 L CB -1.538 40.151 42.059 -0.616 0.000 0.899 141 L HN 0.363 nan 8.230 nan 0.000 0.433 142 T N 0.375 114.632 114.554 -0.495 0.000 2.737 142 T HA -0.117 4.277 4.350 0.073 0.000 0.265 142 T C 2.151 176.871 174.700 0.033 0.000 1.038 142 T CA 1.338 63.282 62.100 -0.260 0.000 1.144 142 T CB -0.241 68.713 68.868 0.142 0.000 0.866 142 T HN 0.431 nan 8.240 nan 0.000 0.434 143 A N 1.838 124.694 122.820 0.060 0.000 1.873 143 A HA -0.011 4.353 4.320 0.073 0.000 0.218 143 A C 2.684 180.479 177.584 0.351 0.000 1.193 143 A CA 2.274 54.435 52.037 0.206 0.000 0.629 143 A CB -1.385 17.632 19.000 0.029 0.000 0.826 143 A HN 0.524 nan 8.150 nan 0.000 0.447 144 A N -1.159 121.829 122.820 0.280 0.000 1.873 144 A HA -0.298 4.066 4.320 0.073 0.000 0.218 144 A C 2.185 180.004 177.584 0.392 0.000 1.193 144 A CA 2.483 54.783 52.037 0.437 0.000 0.629 144 A CB -0.729 18.545 19.000 0.456 0.000 0.826 144 A HN 0.595 nan 8.150 nan 0.000 0.447 145 Q N -0.219 119.743 119.800 0.271 0.000 2.030 145 Q HA -0.111 4.273 4.340 0.073 0.000 0.204 145 Q C 1.936 178.103 176.000 0.277 0.000 0.986 145 Q CA 1.920 57.867 55.803 0.240 0.000 0.843 145 Q CB -0.481 28.420 28.738 0.273 0.000 0.904 145 Q HN 0.672 nan 8.270 nan 0.000 0.420 146 L N -0.243 121.164 121.223 0.306 0.000 2.079 146 L HA -0.211 4.173 4.340 0.073 0.000 0.210 146 L C 2.353 179.415 176.870 0.321 0.000 1.081 146 L CA 1.303 56.365 54.840 0.369 0.000 0.752 146 L CB -0.585 41.672 42.059 0.330 0.000 0.896 146 L HN 0.182 nan 8.230 nan 0.000 0.433 147 S N 0.078 115.921 115.700 0.238 0.000 2.423 147 S HA -0.225 4.289 4.470 0.073 0.000 0.238 147 S C 1.986 176.644 174.600 0.097 0.000 1.028 147 S CA 1.341 59.592 58.200 0.086 0.000 1.000 147 S CB -0.296 62.910 63.200 0.009 0.000 0.797 147 S HN 0.550 nan 8.310 nan 0.000 0.487 148 A N 0.147 123.068 122.820 0.167 0.000 2.208 148 A HA 0.139 4.503 4.320 0.073 0.000 0.209 148 A C 2.017 179.622 177.584 0.037 0.000 1.161 148 A CA 1.021 53.132 52.037 0.122 0.000 0.782 148 A CB -0.234 18.862 19.000 0.159 0.000 0.816 148 A HN 0.432 nan 8.150 nan 0.000 0.477 149 T N -1.785 112.775 114.554 0.010 0.000 3.085 149 T HA 0.273 4.667 4.350 0.073 0.000 0.241 149 T C 0.039 174.541 174.700 -0.329 0.000 0.988 149 T CA 0.469 62.436 62.100 -0.221 0.000 1.117 149 T CB -0.094 68.526 68.868 -0.414 0.000 0.978 149 T HN 0.352 nan 8.240 nan 0.000 0.454 150 Y N 1.176 121.504 120.300 0.046 0.000 2.534 150 Y HA 0.486 5.078 4.550 0.071 0.000 0.329 150 Y C 0.911 176.813 175.900 0.004 0.000 1.154 150 Y CA -1.243 56.879 58.100 0.037 0.000 1.192 150 Y CB 0.680 39.176 38.460 0.061 0.000 1.275 150 Y HN -0.101 nan 8.280 nan 0.000 0.491 151 D N -0.737 119.761 120.400 0.163 0.000 2.394 151 D HA -0.038 4.646 4.640 0.073 0.000 0.226 151 D C 0.013 176.334 176.300 0.035 0.000 0.990 151 D CA 0.651 54.684 54.000 0.056 0.000 0.902 151 D CB -0.056 40.767 40.800 0.038 0.000 1.038 151 D HN 0.671 nan 8.370 nan 0.000 0.499 152 N N 1.168 119.918 118.700 0.084 0.000 3.331 152 N HA 0.175 4.959 4.740 0.073 0.000 0.303 152 N C -0.754 174.804 175.510 0.079 0.000 1.326 152 N CA -0.218 52.875 53.050 0.071 0.000 1.207 152 N CB 0.785 39.325 38.487 0.089 0.000 1.477 152 N HN -0.210 nan 8.380 nan 0.000 0.541 153 V N 1.210 121.153 119.914 0.048 0.000 2.398 153 V HA 0.419 4.583 4.120 0.073 0.000 0.286 153 V C 0.130 176.347 176.094 0.205 0.000 1.026 153 V CA -0.799 61.565 62.300 0.108 0.000 0.868 153 V CB 1.236 33.116 31.823 0.096 0.000 0.982 153 V HN 0.517 nan 8.190 nan 0.000 0.443 154 R N 3.566 124.223 120.500 0.261 0.000 2.711 154 R HA 0.723 5.107 4.340 0.073 0.000 0.284 154 R C -1.420 174.988 176.300 0.180 0.000 0.968 154 R CA -0.911 55.346 56.100 0.262 0.000 0.924 154 R CB 2.551 32.999 30.300 0.247 0.000 1.162 154 R HN 0.558 nan 8.270 nan 0.000 0.465 155 L N 2.229 123.435 121.223 -0.029 0.000 2.385 155 L HA 0.477 4.861 4.340 0.073 0.000 0.273 155 L C -1.719 175.051 176.870 -0.167 0.000 0.990 155 L CA -0.594 54.163 54.840 -0.137 0.000 0.821 155 L CB 1.421 43.139 42.059 -0.568 0.000 1.279 155 L HN 0.487 nan 8.230 nan 0.000 0.412 156 Y N 2.974 123.340 120.300 0.110 0.000 2.363 156 Y HA 0.581 5.175 4.550 0.073 0.000 0.325 156 Y C 0.289 176.099 175.900 -0.150 0.000 0.984 156 Y CA -0.673 57.433 58.100 0.011 0.000 1.248 156 Y CB 1.914 40.383 38.460 0.015 0.000 1.116 156 Y HN 0.662 nan 8.280 nan 0.000 0.470 157 T N -0.884 113.560 114.554 -0.183 0.000 2.950 157 T HA 0.798 5.192 4.350 0.073 0.000 0.288 157 T C -0.992 173.304 174.700 -0.673 0.000 1.035 157 T CA -0.796 61.178 62.100 -0.211 0.000 1.028 157 T CB 1.482 70.346 68.868 -0.006 0.000 1.109 157 T HN 0.222 nan 8.240 nan 0.000 0.514 158 F N 0.043 119.981 119.950 -0.021 0.000 2.612 158 F HA 0.604 5.175 4.527 0.073 0.000 0.332 158 F C 0.996 176.575 175.800 -0.368 0.000 1.167 158 F CA -0.502 57.342 58.000 -0.260 0.000 0.970 158 F CB 1.721 40.486 39.000 -0.392 0.000 1.234 158 F HN 1.107 nan 8.300 nan 0.000 0.453 159 G N 1.636 110.411 108.800 -0.042 0.000 2.246 159 G HA2 -0.284 3.720 3.960 0.073 0.000 0.273 159 G HA3 -0.284 3.720 3.960 0.073 0.000 0.273 159 G C -0.037 174.904 174.900 0.068 0.000 1.055 159 G CA 0.004 45.205 45.100 0.167 0.000 0.851 159 G HN 0.690 nan 8.290 nan 0.000 0.500 160 E N 0.569 120.795 120.200 0.042 0.000 2.344 160 E HA 0.324 4.718 4.350 0.073 0.000 0.270 160 E C -1.891 174.790 176.600 0.135 0.000 1.021 160 E CA -1.712 54.714 56.400 0.043 0.000 0.887 160 E CB 1.005 30.738 29.700 0.055 0.000 0.997 160 E HN 0.249 nan 8.360 nan 0.000 0.429 161 P HA 0.105 nan 4.420 nan 0.000 0.277 161 P C -0.960 176.434 177.300 0.156 0.000 1.271 161 P CA -0.258 62.910 63.100 0.113 0.000 0.795 161 P CB 0.482 32.232 31.700 0.083 0.000 1.101 162 R N 0.731 121.204 120.500 -0.045 0.000 2.413 162 R HA 0.112 4.496 4.340 0.073 0.000 0.333 162 R C 0.744 177.132 176.300 0.146 0.000 1.074 162 R CA 0.219 56.205 56.100 -0.191 0.000 0.982 162 R CB -0.532 29.561 30.300 -0.345 0.000 0.981 162 R HN 0.457 nan 8.270 nan 0.000 0.452 163 S N 1.116 116.943 115.700 0.211 0.000 2.515 163 S HA 0.016 4.530 4.470 0.073 0.000 0.231 163 S C 0.973 175.639 174.600 0.110 0.000 0.987 163 S CA 0.770 59.102 58.200 0.219 0.000 0.936 163 S CB 0.386 63.693 63.200 0.177 0.000 0.766 163 S HN 0.868 nan 8.310 nan 0.000 0.528 164 G N 1.227 110.133 108.800 0.177 0.000 2.561 164 G HA2 0.415 4.419 3.960 0.073 0.000 0.310 164 G HA3 0.415 4.419 3.960 0.073 0.000 0.310 164 G C -1.605 173.235 174.900 -0.100 0.000 1.292 164 G CA -0.896 44.127 45.100 -0.127 0.000 0.811 164 G HN 0.276 nan 8.290 nan 0.000 0.482 165 N N -0.816 117.787 118.700 -0.160 0.000 2.447 165 N HA 0.349 5.133 4.740 0.073 0.000 0.271 165 N C 1.110 176.633 175.510 0.022 0.000 1.226 165 N CA -0.455 52.516 53.050 -0.133 0.000 0.980 165 N CB 0.828 39.202 38.487 -0.189 0.000 1.206 165 N HN 0.498 nan 8.380 nan 0.000 0.558 166 Q N 0.049 119.848 119.800 -0.002 0.000 2.112 166 Q HA -0.157 4.227 4.340 0.073 0.000 0.206 166 Q C 1.750 177.780 176.000 0.050 0.000 0.987 166 Q CA 2.620 58.437 55.803 0.023 0.000 0.858 166 Q CB -0.961 27.779 28.738 0.004 0.000 0.905 166 Q HN 0.757 nan 8.270 nan 0.000 0.420 167 A N -0.208 122.643 122.820 0.052 0.000 1.873 167 A HA -0.216 4.148 4.320 0.073 0.000 0.218 167 A C 2.031 179.703 177.584 0.147 0.000 1.193 167 A CA 1.715 53.802 52.037 0.082 0.000 0.629 167 A CB -1.271 17.767 19.000 0.064 0.000 0.826 167 A HN 0.592 nan 8.150 nan 0.000 0.447 168 F N 1.042 120.979 119.950 -0.023 0.000 2.161 168 F HA -0.121 4.455 4.527 0.082 0.000 0.300 168 F C 2.475 178.308 175.800 0.056 0.000 1.089 168 F CA 1.083 59.069 58.000 -0.025 0.000 1.282 168 F CB -0.546 38.368 39.000 -0.142 0.000 1.010 168 F HN 0.245 nan 8.300 nan 0.000 0.485 169 A N -0.993 121.826 122.820 -0.000 0.000 1.969 169 A HA -0.112 4.252 4.320 0.073 0.000 0.218 169 A C 2.365 179.923 177.584 -0.042 0.000 1.169 169 A CA 1.790 53.786 52.037 -0.069 0.000 0.635 169 A CB -1.043 17.969 19.000 0.020 0.000 0.810 169 A HN 0.417 nan 8.150 nan 0.000 0.445 170 S N -1.727 113.981 115.700 0.014 0.000 2.357 170 S HA -0.108 4.406 4.470 0.073 0.000 0.221 170 S C 1.806 176.427 174.600 0.035 0.000 1.031 170 S CA 1.196 59.412 58.200 0.026 0.000 0.982 170 S CB -0.595 62.632 63.200 0.044 0.000 0.853 170 S HN 0.683 nan 8.310 nan 0.000 0.458 171 Y N 2.389 122.663 120.300 -0.043 0.000 2.081 171 Y HA -0.248 4.352 4.550 0.083 0.000 0.280 171 Y C 2.324 178.212 175.900 -0.021 0.000 1.163 171 Y CA 1.723 59.811 58.100 -0.020 0.000 1.135 171 Y CB -0.317 38.148 38.460 0.008 0.000 0.970 171 Y HN 0.112 nan 8.280 nan 0.000 0.498 172 M N 0.356 119.973 119.600 0.028 0.000 2.108 172 M HA -0.266 4.258 4.480 0.073 0.000 0.261 172 M C 1.811 178.204 176.300 0.155 0.000 1.066 172 M CA 1.572 56.894 55.300 0.037 0.000 1.107 172 M CB -1.360 31.074 32.600 -0.278 0.000 1.356 172 M HN 0.404 nan 8.290 nan 0.000 0.406 173 N N 0.627 119.358 118.700 0.051 0.000 2.120 173 N HA -0.177 4.607 4.740 0.073 0.000 0.188 173 N C 1.427 176.946 175.510 0.015 0.000 1.024 173 N CA 1.671 54.749 53.050 0.046 0.000 0.852 173 N CB -0.522 37.962 38.487 -0.004 0.000 1.003 173 N HN 0.430 nan 8.380 nan 0.000 0.424 174 D N 0.373 120.739 120.400 -0.056 0.000 2.149 174 D HA 0.044 4.728 4.640 0.073 0.000 0.201 174 D C 1.764 177.961 176.300 -0.171 0.000 0.972 174 D CA 1.073 55.006 54.000 -0.110 0.000 0.835 174 D CB -0.049 40.665 40.800 -0.143 0.000 0.966 174 D HN 0.202 nan 8.370 nan 0.000 0.476 175 A N -0.621 122.048 122.820 -0.251 0.000 1.930 175 A HA -0.034 4.330 4.320 0.073 0.000 0.217 175 A C 1.321 178.623 177.584 -0.471 0.000 1.175 175 A CA 0.828 52.622 52.037 -0.405 0.000 0.627 175 A CB -0.653 18.049 19.000 -0.497 0.000 0.815 175 A HN 0.327 nan 8.150 nan 0.000 0.443 176 F N -0.147 119.731 119.950 -0.119 0.000 2.684 176 F HA 0.262 4.831 4.527 0.070 0.000 0.298 176 F C 0.534 176.288 175.800 -0.078 0.000 1.120 176 F CA -0.088 57.867 58.000 -0.076 0.000 1.332 176 F CB -0.374 38.603 39.000 -0.038 0.000 0.986 176 F HN 0.274 nan 8.300 nan 0.000 0.524 177 Q N -0.755 119.052 119.800 0.012 0.000 2.453 177 Q HA -0.195 4.189 4.340 0.073 0.000 0.294 177 Q C 1.125 177.117 176.000 -0.013 0.000 1.295 177 Q CA 0.309 56.104 55.803 -0.013 0.000 0.853 177 Q CB -1.872 26.853 28.738 -0.022 0.000 1.193 177 Q HN 0.355 nan 8.270 nan 0.000 0.461 178 V N -0.882 119.031 119.914 -0.002 0.000 3.141 178 V HA -0.187 3.977 4.120 0.073 0.000 0.265 178 V C 1.903 177.963 176.094 -0.056 0.000 1.126 178 V CA 1.856 64.129 62.300 -0.046 0.000 1.141 178 V CB 0.040 31.837 31.823 -0.044 0.000 0.743 178 V HN 0.491 nan 8.190 nan 0.000 0.492 179 S N -0.406 115.271 115.700 -0.039 0.000 2.420 179 S HA -0.126 4.388 4.470 0.073 0.000 0.237 179 S C 1.089 175.668 174.600 -0.036 0.000 1.023 179 S CA 1.394 59.572 58.200 -0.036 0.000 0.991 179 S CB -0.104 63.080 63.200 -0.028 0.000 0.792 179 S HN 0.566 nan 8.310 nan 0.000 0.488 180 S N -0.328 115.351 115.700 -0.035 0.000 2.536 180 S HA 0.492 5.006 4.470 0.073 0.000 0.287 180 S C -2.614 171.967 174.600 -0.031 0.000 1.101 180 S CA -1.700 56.485 58.200 -0.026 0.000 0.950 180 S CB 1.785 64.979 63.200 -0.010 0.000 1.056 180 S HN -0.177 nan 8.310 nan 0.000 0.481 181 P HA 0.084 nan 4.420 nan 0.000 0.224 181 P C 0.932 178.271 177.300 0.064 0.000 1.157 181 P CA 0.357 63.460 63.100 0.004 0.000 0.799 181 P CB 0.175 31.879 31.700 0.006 0.000 0.809 182 E N -0.193 120.041 120.200 0.057 0.000 2.478 182 E HA -0.068 4.326 4.350 0.073 0.000 0.198 182 E C 0.530 177.170 176.600 0.068 0.000 1.046 182 E CA 1.264 57.711 56.400 0.078 0.000 0.870 182 E CB 0.024 29.759 29.700 0.058 0.000 0.818 182 E HN 0.270 nan 8.360 nan 0.000 0.527 183 T N -3.466 111.110 114.554 0.036 0.000 3.058 183 T HA 0.117 4.511 4.350 0.073 0.000 0.278 183 T C 0.621 175.317 174.700 -0.007 0.000 0.974 183 T CA -0.375 61.741 62.100 0.026 0.000 0.893 183 T CB 0.321 69.195 68.868 0.010 0.000 1.138 183 T HN -0.172 nan 8.240 nan 0.000 0.529 184 T N 3.387 117.900 114.554 -0.069 0.000 2.934 184 T HA 0.113 4.507 4.350 0.073 0.000 0.306 184 T C 0.722 175.237 174.700 -0.309 0.000 1.042 184 T CA 0.109 62.081 62.100 -0.213 0.000 1.145 184 T CB 0.850 69.485 68.868 -0.389 0.000 0.982 184 T HN 0.394 nan 8.240 nan 0.000 0.544 185 Q N 0.509 120.215 119.800 -0.156 0.000 2.171 185 Q HA 0.141 4.525 4.340 0.073 0.000 0.218 185 Q C -0.762 175.257 176.000 0.033 0.000 0.822 185 Q CA -0.178 55.647 55.803 0.037 0.000 0.987 185 Q CB 0.728 29.581 28.738 0.192 0.000 1.144 185 Q HN 0.672 nan 8.270 nan 0.000 0.494 186 Y N 0.630 120.653 120.300 -0.462 0.000 2.363 186 Y HA 0.390 4.985 4.550 0.075 0.000 0.325 186 Y C -1.791 173.771 175.900 -0.563 0.000 0.984 186 Y CA -2.536 55.274 58.100 -0.484 0.000 1.248 186 Y CB 0.201 38.365 38.460 -0.493 0.000 1.116 186 Y HN -0.117 nan 8.280 nan 0.000 0.470 187 F N 5.551 125.477 119.950 -0.041 0.000 2.332 187 F HA 0.490 5.061 4.527 0.073 0.000 0.368 187 F C 0.544 176.291 175.800 -0.089 0.000 1.110 187 F CA -0.715 57.241 58.000 -0.073 0.000 1.087 187 F CB 1.085 39.941 39.000 -0.241 0.000 1.235 187 F HN 0.355 nan 8.300 nan 0.000 0.470 188 R N 3.546 124.025 120.500 -0.035 0.000 2.287 188 R HA 0.516 4.900 4.340 0.073 0.000 0.327 188 R C -1.297 175.044 176.300 0.069 0.000 1.109 188 R CA -0.319 55.723 56.100 -0.096 0.000 1.013 188 R CB 0.403 30.503 30.300 -0.334 0.000 1.126 188 R HN 0.519 nan 8.270 nan 0.000 0.503 189 V N 4.382 124.307 119.914 0.020 0.000 2.530 189 V HA 0.249 4.413 4.120 0.073 0.000 0.282 189 V C 0.543 176.879 176.094 0.403 0.000 1.048 189 V CA -0.212 62.231 62.300 0.239 0.000 0.997 189 V CB 1.241 33.161 31.823 0.162 0.000 0.987 189 V HN 0.890 nan 8.190 nan 0.000 0.477 190 T N 1.277 116.148 114.554 0.528 0.000 2.916 190 T HA 0.702 5.096 4.350 0.073 0.000 0.292 190 T C -0.976 174.041 174.700 0.529 0.000 1.064 190 T CA -0.789 61.659 62.100 0.580 0.000 1.011 190 T CB 2.092 71.169 68.868 0.349 0.000 1.152 190 T HN 0.808 nan 8.240 nan 0.000 0.510 191 H N -0.124 119.054 119.070 0.179 0.000 2.771 191 H HA 0.662 5.261 4.556 0.073 0.000 0.361 191 H C 0.644 176.005 175.328 0.056 0.000 1.108 191 H CA 0.449 56.391 56.048 -0.176 0.000 1.201 191 H CB 1.498 30.671 29.762 -0.982 0.000 1.681 191 H HN 0.900 nan 8.280 nan 0.000 0.534 192 S N 2.753 118.241 115.700 -0.354 0.000 4.106 192 S HA -0.391 4.123 4.470 0.073 0.000 0.541 192 S C 0.738 175.431 174.600 0.155 0.000 1.846 192 S CA 2.010 60.068 58.200 -0.237 0.000 4.137 192 S CB -1.378 61.448 63.200 -0.622 0.000 0.892 192 S HN 1.015 nan 8.310 nan 0.000 0.535 193 N N 1.472 120.171 118.700 -0.001 0.000 2.453 193 N HA 0.287 5.071 4.740 0.073 0.000 0.270 193 N C -0.826 174.716 175.510 0.053 0.000 1.195 193 N CA -0.223 52.860 53.050 0.055 0.000 0.902 193 N CB 0.150 38.656 38.487 0.032 0.000 1.186 193 N HN 0.454 nan 8.380 nan 0.000 0.510 194 D N 0.632 121.082 120.400 0.084 0.000 2.531 194 D HA -0.039 4.645 4.640 0.073 0.000 0.239 194 D C 1.162 177.541 176.300 0.131 0.000 1.144 194 D CA 0.471 54.577 54.000 0.177 0.000 0.869 194 D CB 1.132 42.126 40.800 0.323 0.000 1.160 194 D HN 0.506 nan 8.370 nan 0.000 0.484 195 G N 3.882 112.745 108.800 0.106 0.000 2.551 195 G HA2 -0.111 3.893 3.960 0.073 0.000 0.216 195 G HA3 -0.111 3.893 3.960 0.073 0.000 0.216 195 G C 1.595 176.504 174.900 0.014 0.000 1.137 195 G CA -0.052 45.076 45.100 0.047 0.000 0.798 195 G HN 0.550 nan 8.290 nan 0.000 0.536 196 I N 2.069 122.627 120.570 -0.020 0.000 2.252 196 I HA -0.045 4.169 4.170 0.073 0.000 0.245 196 I C -0.335 175.805 176.117 0.039 0.000 1.102 196 I CA 0.602 61.864 61.300 -0.063 0.000 1.385 196 I CB -1.801 36.053 38.000 -0.244 0.000 1.064 196 I HN 0.109 nan 8.210 nan 0.000 0.414 197 P HA -0.083 nan 4.420 nan 0.000 0.239 197 P C 0.703 178.137 177.300 0.223 0.000 1.184 197 P CA 1.055 64.264 63.100 0.182 0.000 0.760 197 P CB -0.156 31.597 31.700 0.089 0.000 0.884 198 N N -0.623 118.125 118.700 0.079 0.000 2.235 198 N HA 0.126 4.910 4.740 0.073 0.000 0.209 198 N C -0.129 175.344 175.510 -0.061 0.000 1.122 198 N CA 0.172 53.235 53.050 0.022 0.000 0.845 198 N CB 0.584 39.074 38.487 0.004 0.000 1.004 198 N HN 0.138 nan 8.380 nan 0.000 0.499 199 L N 1.793 122.955 121.223 -0.101 0.000 2.386 199 L HA 0.569 4.953 4.340 0.073 0.000 0.271 199 L C -2.267 174.353 176.870 -0.416 0.000 0.993 199 L CA -1.747 52.934 54.840 -0.265 0.000 0.819 199 L CB 2.394 44.346 42.059 -0.178 0.000 1.294 199 L HN -0.194 nan 8.230 nan 0.000 0.414 200 P HA 0.316 nan 4.420 nan 0.000 0.282 200 P C -2.766 174.224 177.300 -0.517 0.000 1.287 200 P CA -1.830 60.649 63.100 -1.035 0.000 0.792 200 P CB -0.273 30.324 31.700 -1.839 0.000 1.163 201 P HA -0.020 nan 4.420 nan 0.000 0.264 201 P C 0.581 177.857 177.300 -0.039 0.000 1.193 201 P CA 0.377 63.408 63.100 -0.115 0.000 0.763 201 P CB 0.259 31.934 31.700 -0.042 0.000 0.810 202 A N 3.844 126.648 122.820 -0.026 0.000 1.978 202 A HA -0.218 4.146 4.320 0.073 0.000 0.220 202 A C 1.589 179.191 177.584 0.029 0.000 1.170 202 A CA 1.987 54.030 52.037 0.011 0.000 0.636 202 A CB -1.213 17.779 19.000 -0.012 0.000 0.810 202 A HN 0.474 nan 8.150 nan 0.000 0.448 203 D N -0.400 120.010 120.400 0.017 0.000 2.182 203 D HA -0.157 4.527 4.640 0.073 0.000 0.201 203 D C 1.681 178.003 176.300 0.037 0.000 0.986 203 D CA 1.391 55.402 54.000 0.019 0.000 0.847 203 D CB -0.229 40.579 40.800 0.012 0.000 0.942 203 D HN 0.692 nan 8.370 nan 0.000 0.467 204 E N -0.631 119.614 120.200 0.076 0.000 2.512 204 E HA 0.054 4.448 4.350 0.073 0.000 0.195 204 E C 0.924 177.586 176.600 0.103 0.000 1.083 204 E CA 0.376 56.847 56.400 0.118 0.000 0.873 204 E CB -0.119 29.697 29.700 0.192 0.000 0.897 204 E HN 0.343 nan 8.360 nan 0.000 0.514 205 G N -0.037 108.793 108.800 0.051 0.000 2.176 205 G HA2 -0.269 3.735 3.960 0.073 0.000 0.232 205 G HA3 -0.269 3.735 3.960 0.073 0.000 0.232 205 G C -0.275 174.546 174.900 -0.132 0.000 0.986 205 G CA 0.055 45.119 45.100 -0.060 0.000 0.643 205 G HN 0.224 nan 8.290 nan 0.000 0.522 206 Y N 0.983 121.230 120.300 -0.089 0.000 2.316 206 Y HA 0.666 5.260 4.550 0.072 0.000 0.324 206 Y C 0.718 176.546 175.900 -0.120 0.000 1.267 206 Y CA 0.388 58.421 58.100 -0.111 0.000 1.311 206 Y CB 1.696 40.059 38.460 -0.163 0.000 1.267 206 Y HN 0.701 nan 8.280 nan 0.000 0.516 207 A N 0.939 123.774 122.820 0.025 0.000 2.612 207 A HA 0.566 4.930 4.320 0.073 0.000 0.293 207 A C -1.782 175.763 177.584 -0.065 0.000 1.075 207 A CA -0.839 51.175 52.037 -0.040 0.000 0.680 207 A CB 1.144 20.146 19.000 0.003 0.000 1.279 207 A HN 0.734 nan 8.150 nan 0.000 0.411 208 H N -0.094 119.002 119.070 0.043 0.000 2.467 208 H HA 0.637 5.237 4.556 0.074 0.000 0.331 208 H C 0.625 175.942 175.328 -0.018 0.000 1.120 208 H CA 0.615 56.676 56.048 0.021 0.000 1.270 208 H CB 1.841 31.586 29.762 -0.029 0.000 1.466 208 H HN 0.988 nan 8.280 nan 0.000 0.504 209 G N -0.151 108.734 108.800 0.142 0.000 2.887 209 G HA2 0.513 4.517 3.960 0.073 0.000 0.277 209 G HA3 0.513 4.517 3.960 0.073 0.000 0.277 209 G C -0.125 174.606 174.900 -0.281 0.000 1.346 209 G CA -0.281 44.833 45.100 0.023 0.000 1.058 209 G HN 0.833 nan 8.290 nan 0.000 0.535 210 G N -2.370 106.164 108.800 -0.444 0.000 2.916 210 G HA2 0.246 4.250 3.960 0.073 0.000 0.533 210 G HA3 0.246 4.250 3.960 0.073 0.000 0.533 210 G C 0.087 174.652 174.900 -0.559 0.000 1.516 210 G CA 0.097 44.613 45.100 -0.973 0.000 0.944 210 G HN 2.033 nan 8.290 nan 0.000 0.555 211 V N -0.803 118.831 119.914 -0.466 0.000 2.465 211 V HA 0.743 4.907 4.120 0.073 0.000 0.279 211 V C 0.608 176.508 176.094 -0.324 0.000 1.045 211 V CA -0.039 62.060 62.300 -0.334 0.000 0.938 211 V CB 1.604 33.255 31.823 -0.286 0.000 0.986 211 V HN 0.985 nan 8.190 nan 0.000 0.467 212 E N 4.311 124.330 120.200 -0.302 0.000 2.338 212 E HA 0.279 4.673 4.350 0.073 0.000 0.272 212 E C -1.616 174.856 176.600 -0.214 0.000 1.029 212 E CA -0.444 55.843 56.400 -0.189 0.000 0.872 212 E CB 0.748 30.348 29.700 -0.168 0.000 1.015 212 E HN 0.838 nan 8.360 nan 0.000 0.417 213 Y N 3.824 124.216 120.300 0.154 0.000 2.555 213 Y HA 0.172 4.766 4.550 0.072 0.000 0.326 213 Y C -0.779 175.360 175.900 0.398 0.000 0.984 213 Y CA -0.808 57.469 58.100 0.295 0.000 1.298 213 Y CB 0.667 39.317 38.460 0.318 0.000 1.094 213 Y HN 0.532 nan 8.280 nan 0.000 0.500 214 W N 4.775 126.245 121.300 0.282 0.000 2.357 214 W HA 0.466 5.170 4.660 0.073 0.000 0.317 214 W C -0.164 176.546 176.519 0.319 0.000 1.101 214 W CA -1.110 56.375 57.345 0.234 0.000 1.380 214 W CB 1.181 30.704 29.460 0.106 0.000 1.266 214 W HN 0.316 nan 8.180 nan 0.000 0.419 215 S N 5.516 121.326 115.700 0.183 0.000 2.465 215 S HA 0.548 5.062 4.470 0.073 0.000 0.279 215 S C -0.837 173.647 174.600 -0.193 0.000 1.201 215 S CA -0.447 57.754 58.200 0.001 0.000 1.053 215 S CB 0.315 63.338 63.200 -0.296 0.000 0.953 215 S HN 0.274 nan 8.310 nan 0.000 0.488 216 V N 4.910 124.696 119.914 -0.213 0.000 2.630 216 V HA 0.399 4.563 4.120 0.073 0.000 0.305 216 V C -0.317 175.747 176.094 -0.050 0.000 1.046 216 V CA -0.926 61.184 62.300 -0.317 0.000 0.934 216 V CB 2.017 33.567 31.823 -0.455 0.000 1.003 216 V HN 0.837 nan 8.190 nan 0.000 0.451 217 D N 4.282 124.665 120.400 -0.029 0.000 2.304 217 D HA 0.369 5.053 4.640 0.073 0.000 0.250 217 D C -2.275 174.007 176.300 -0.030 0.000 1.107 217 D CA -0.867 53.152 54.000 0.031 0.000 0.885 217 D CB 1.376 42.215 40.800 0.066 0.000 1.192 217 D HN 0.349 nan 8.370 nan 0.000 0.436 218 P HA 0.117 nan 4.420 nan 0.000 0.281 218 P C -0.566 176.654 177.300 -0.133 0.000 1.252 218 P CA -0.453 62.560 63.100 -0.146 0.000 0.778 218 P CB 0.070 31.647 31.700 -0.205 0.000 0.895 219 Y N 1.156 121.472 120.300 0.027 0.000 2.702 219 Y HA 0.440 5.035 4.550 0.074 0.000 0.336 219 Y C 0.472 176.454 175.900 0.136 0.000 1.235 219 Y CA -0.563 57.589 58.100 0.087 0.000 1.492 219 Y CB 0.090 38.589 38.460 0.065 0.000 1.308 219 Y HN 0.531 nan 8.280 nan 0.000 0.589 220 S N 0.730 116.624 115.700 0.323 0.000 2.688 220 S HA 0.564 5.078 4.470 0.073 0.000 0.269 220 S C 0.248 174.726 174.600 -0.204 0.000 1.060 220 S CA -0.724 57.414 58.200 -0.103 0.000 0.844 220 S CB 0.576 63.669 63.200 -0.179 0.000 1.095 220 S HN 1.365 nan 8.310 nan 0.000 0.466 221 A N 0.688 123.085 122.820 -0.706 0.000 1.908 221 A HA -0.083 4.281 4.320 0.073 0.000 0.218 221 A C 1.939 179.488 177.584 -0.060 0.000 1.181 221 A CA 2.261 54.161 52.037 -0.228 0.000 0.627 221 A CB -1.238 17.612 19.000 -0.251 0.000 0.818 221 A HN 0.792 nan 8.150 nan 0.000 0.445 222 Q N 0.132 119.856 119.800 -0.128 0.000 2.224 222 Q HA -0.008 4.376 4.340 0.073 0.000 0.203 222 Q C 0.441 176.350 176.000 -0.152 0.000 0.970 222 Q CA 0.996 56.727 55.803 -0.120 0.000 0.865 222 Q CB -0.105 28.562 28.738 -0.117 0.000 0.922 222 Q HN 0.545 nan 8.270 nan 0.000 0.445 223 N N 0.307 118.956 118.700 -0.086 0.000 2.558 223 N HA 0.113 4.897 4.740 0.073 0.000 0.281 223 N C -1.131 174.393 175.510 0.023 0.000 1.219 223 N CA 0.136 53.143 53.050 -0.072 0.000 0.942 223 N CB 0.804 39.287 38.487 -0.007 0.000 1.241 223 N HN -0.029 nan 8.380 nan 0.000 0.511 224 T N 0.545 115.090 114.554 -0.014 0.000 2.949 224 T HA 0.404 4.798 4.350 0.073 0.000 0.300 224 T C -0.369 174.402 174.700 0.119 0.000 0.988 224 T CA -0.446 61.784 62.100 0.217 0.000 0.993 224 T CB 0.653 69.768 68.868 0.412 0.000 0.984 224 T HN -0.085 nan 8.240 nan 0.000 0.442 225 F N 1.467 121.546 119.950 0.214 0.000 2.377 225 F HA 0.563 5.134 4.527 0.073 0.000 0.328 225 F C 0.423 176.309 175.800 0.143 0.000 1.094 225 F CA -1.258 56.870 58.000 0.214 0.000 1.093 225 F CB 0.907 40.110 39.000 0.338 0.000 1.214 225 F HN 0.160 nan 8.300 nan 0.000 0.518 226 V N 2.284 122.312 119.914 0.190 0.000 2.311 226 V HA 0.238 4.401 4.120 0.073 0.000 0.275 226 V C -0.693 175.378 176.094 -0.038 0.000 1.022 226 V CA -0.780 61.461 62.300 -0.099 0.000 0.830 226 V CB 0.574 32.327 31.823 -0.117 0.000 1.012 226 V HN 0.825 nan 8.190 nan 0.000 0.452 227 c N 4.566 123.107 118.600 -0.098 0.000 2.255 227 c HA 0.766 5.380 4.570 0.073 0.000 0.326 227 c C 0.804 174.808 174.090 -0.144 0.000 1.258 227 c CA -0.592 55.686 56.329 -0.084 0.000 1.676 227 c CB 0.033 42.486 42.510 -0.094 0.000 2.314 227 c HN 0.930 nan 8.230 nan 0.000 0.509 228 T N 0.311 114.801 114.554 -0.106 0.000 2.907 228 T HA 0.916 5.310 4.350 0.073 0.000 0.292 228 T C 0.040 174.692 174.700 -0.080 0.000 1.043 228 T CA 0.370 62.406 62.100 -0.107 0.000 1.003 228 T CB 1.760 70.573 68.868 -0.092 0.000 1.084 228 T HN 1.995 nan 8.240 nan 0.000 0.483 229 G N 0.964 109.719 108.800 -0.075 0.000 2.526 229 G HA2 0.018 4.022 3.960 0.073 0.000 0.250 229 G HA3 0.018 4.022 3.960 0.073 0.000 0.250 229 G C -1.107 173.761 174.900 -0.054 0.000 1.289 229 G CA -0.219 44.847 45.100 -0.056 0.000 0.947 229 G HN 0.805 nan 8.290 nan 0.000 0.517 230 D N 1.722 122.097 120.400 -0.043 0.000 2.980 230 D HA 0.306 4.990 4.640 0.073 0.000 0.333 230 D C 0.269 176.545 176.300 -0.039 0.000 1.356 230 D CA 0.340 54.318 54.000 -0.036 0.000 0.847 230 D CB 0.268 41.053 40.800 -0.025 0.000 1.122 230 D HN 0.674 nan 8.370 nan 0.000 0.475 231 E N -1.036 119.134 120.200 -0.051 0.000 2.199 231 E HA 0.382 4.776 4.350 0.073 0.000 0.265 231 E C -0.229 176.326 176.600 -0.076 0.000 0.882 231 E CA -0.942 55.425 56.400 -0.054 0.000 0.759 231 E CB 2.233 31.904 29.700 -0.048 0.000 1.148 231 E HN -0.295 nan 8.360 nan 0.000 0.412 232 V N 4.283 124.153 119.914 -0.072 0.000 2.539 232 V HA -0.154 4.010 4.120 0.073 0.000 0.294 232 V C 0.265 176.278 176.094 -0.135 0.000 0.994 232 V CA 1.240 63.482 62.300 -0.096 0.000 1.169 232 V CB -1.201 30.576 31.823 -0.076 0.000 0.898 232 V HN 0.822 nan 8.190 nan 0.000 0.471 233 Q N 3.734 123.414 119.800 -0.201 0.000 2.832 233 Q HA 0.487 4.871 4.340 0.073 0.000 0.331 233 Q C 0.437 176.127 176.000 -0.515 0.000 0.833 233 Q CA -0.486 55.146 55.803 -0.285 0.000 0.794 233 Q CB 1.050 29.655 28.738 -0.221 0.000 1.387 233 Q HN 0.463 nan 8.270 nan 0.000 0.508 234 c N -0.790 117.334 118.600 -0.795 0.000 0.168 234 c HA -0.374 4.240 4.570 0.073 0.000 0.017 234 c C 2.396 175.406 174.090 -1.800 0.000 0.171 234 c CA 0.874 56.130 56.329 -1.789 0.000 0.499 234 c CB -1.863 39.962 42.510 -1.142 0.000 3.212 234 c HN 1.141 nan 8.230 nan 0.000 1.118 235 C N 1.482 119.722 119.300 -1.768 0.000 2.413 235 C HA -0.126 4.378 4.460 0.073 0.000 0.276 235 C C 2.600 177.359 174.990 -0.385 0.000 1.236 235 C CA 2.305 60.859 59.018 -0.773 0.000 1.735 235 C CB -2.003 25.546 27.740 -0.319 0.000 2.031 235 C HN 0.885 nan 8.230 nan 0.000 0.474 236 E N -0.172 119.822 120.200 -0.345 0.000 2.331 236 E HA -0.130 4.264 4.350 0.073 0.000 0.199 236 E C 1.671 178.168 176.600 -0.173 0.000 1.008 236 E CA 1.180 57.472 56.400 -0.180 0.000 0.843 236 E CB -0.108 29.517 29.700 -0.125 0.000 0.761 236 E HN 0.766 nan 8.360 nan 0.000 0.507 237 A N -0.173 122.492 122.820 -0.257 0.000 2.430 237 A HA 0.097 4.461 4.320 0.073 0.000 0.243 237 A C 1.380 178.880 177.584 -0.141 0.000 1.254 237 A CA -0.340 51.584 52.037 -0.188 0.000 0.914 237 A CB 0.377 19.249 19.000 -0.213 0.000 0.998 237 A HN 0.097 nan 8.150 nan 0.000 0.515 238 Q N -0.884 118.838 119.800 -0.129 0.000 2.425 238 Q HA 0.135 4.519 4.340 0.073 0.000 0.204 238 Q C 1.243 177.233 176.000 -0.017 0.000 0.933 238 Q CA 0.755 56.535 55.803 -0.038 0.000 0.939 238 Q CB 0.123 28.881 28.738 0.034 0.000 1.044 238 Q HN 0.996 nan 8.270 nan 0.000 0.513 239 G N 0.736 109.518 108.800 -0.029 0.000 2.143 239 G HA2 -0.246 3.758 3.960 0.073 0.000 0.248 239 G HA3 -0.246 3.758 3.960 0.073 0.000 0.248 239 G C 0.542 175.443 174.900 0.002 0.000 0.991 239 G CA 0.021 45.113 45.100 -0.013 0.000 0.689 239 G HN 0.564 nan 8.290 nan 0.000 0.522 240 G N -0.344 108.461 108.800 0.008 0.000 2.559 240 G HA2 0.533 4.537 3.960 0.073 0.000 0.235 240 G HA3 0.533 4.537 3.960 0.073 0.000 0.235 240 G C 0.188 175.102 174.900 0.023 0.000 1.266 240 G CA 0.704 45.819 45.100 0.025 0.000 0.847 240 G HN 1.328 nan 8.290 nan 0.000 0.583 241 Q N 0.985 120.802 119.800 0.030 0.000 2.331 241 Q HA 0.599 4.983 4.340 0.073 0.000 0.272 241 Q C 0.425 176.444 176.000 0.031 0.000 1.062 241 Q CA -0.560 55.258 55.803 0.026 0.000 0.806 241 Q CB 1.630 30.382 28.738 0.024 0.000 1.312 241 Q HN 1.532 nan 8.270 nan 0.000 0.431 242 G N 0.889 109.704 108.800 0.024 0.000 2.566 242 G HA2 -0.288 3.716 3.960 0.073 0.000 0.308 242 G HA3 -0.288 3.716 3.960 0.073 0.000 0.308 242 G C -0.320 174.583 174.900 0.006 0.000 1.317 242 G CA -0.115 44.996 45.100 0.019 0.000 0.930 242 G HN 0.828 nan 8.290 nan 0.000 0.547 243 V N 2.734 122.660 119.914 0.020 0.000 2.387 243 V HA 0.365 4.529 4.120 0.073 0.000 0.260 243 V C 0.921 177.096 176.094 0.135 0.000 1.054 243 V CA 0.597 62.937 62.300 0.067 0.000 0.967 243 V CB -0.347 31.548 31.823 0.120 0.000 1.036 243 V HN 0.929 nan 8.190 nan 0.000 0.481 244 N N 2.043 120.851 118.700 0.179 0.000 2.966 244 N HA 0.367 5.151 4.740 0.073 0.000 0.314 244 N C 0.128 175.749 175.510 0.185 0.000 1.397 244 N CA -0.905 52.235 53.050 0.151 0.000 0.776 244 N CB 1.331 39.882 38.487 0.106 0.000 1.576 244 N HN 0.181 nan 8.380 nan 0.000 0.592 245 D N 0.394 120.873 120.400 0.131 0.000 2.116 245 D HA -0.175 4.509 4.640 0.073 0.000 0.193 245 D C 2.002 178.402 176.300 0.167 0.000 0.998 245 D CA 1.930 56.006 54.000 0.127 0.000 0.836 245 D CB -0.711 40.143 40.800 0.090 0.000 0.951 245 D HN 0.632 nan 8.370 nan 0.000 0.449 246 A N 0.082 122.981 122.820 0.132 0.000 1.892 246 A HA -0.273 4.091 4.320 0.073 0.000 0.218 246 A C 2.080 179.879 177.584 0.357 0.000 1.188 246 A CA 2.305 54.407 52.037 0.108 0.000 0.631 246 A CB -1.063 17.844 19.000 -0.155 0.000 0.822 246 A HN 0.421 nan 8.150 nan 0.000 0.447 247 H N 0.566 119.804 119.070 0.281 0.000 2.352 247 H HA -0.125 4.475 4.556 0.073 0.000 0.299 247 H C 2.214 177.884 175.328 0.571 0.000 1.097 247 H CA 2.706 59.026 56.048 0.452 0.000 1.311 247 H CB -0.406 29.540 29.762 0.308 0.000 1.377 247 H HN 0.521 nan 8.280 nan 0.000 0.504 248 T N -3.186 111.468 114.554 0.167 0.000 3.085 248 T HA 0.031 4.425 4.350 0.073 0.000 0.263 248 T C 0.444 175.135 174.700 -0.015 0.000 1.127 248 T CA 0.712 62.810 62.100 -0.003 0.000 1.103 248 T CB -0.228 68.664 68.868 0.040 0.000 0.921 248 T HN 0.239 nan 8.240 nan 0.000 0.510 249 T N 1.979 116.580 114.554 0.077 0.000 2.892 249 T HA 0.481 4.875 4.350 0.073 0.000 0.311 249 T C -1.708 172.829 174.700 -0.272 0.000 1.033 249 T CA -0.526 61.547 62.100 -0.044 0.000 0.991 249 T CB 0.475 69.326 68.868 -0.029 0.000 0.981 249 T HN 0.180 nan 8.240 nan 0.000 0.457 250 Y N 1.447 121.525 120.300 -0.370 0.000 2.335 250 Y HA 0.468 5.063 4.550 0.075 0.000 0.338 250 Y C 0.448 176.038 175.900 -0.517 0.000 0.977 250 Y CA -1.869 55.927 58.100 -0.507 0.000 1.114 250 Y CB 0.665 38.981 38.460 -0.239 0.000 1.182 250 Y HN 0.712 nan 8.280 nan 0.000 0.463 251 F N 1.815 121.357 119.950 -0.680 0.000 3.004 251 F HA -0.245 4.326 4.527 0.073 0.000 0.264 251 F C 1.437 176.580 175.800 -1.096 0.000 0.979 251 F CA 1.116 58.508 58.000 -1.013 0.000 0.896 251 F CB -1.407 37.256 39.000 -0.562 0.000 0.813 251 F HN 0.885 nan 8.300 nan 0.000 0.804 252 G N -0.201 108.043 108.800 -0.927 0.000 2.168 252 G HA2 -0.316 3.688 3.960 0.073 0.000 0.257 252 G HA3 -0.316 3.688 3.960 0.073 0.000 0.257 252 G C 0.001 174.882 174.900 -0.032 0.000 0.997 252 G CA 0.372 45.324 45.100 -0.248 0.000 0.708 252 G HN 0.495 nan 8.290 nan 0.000 0.520 253 M N 0.893 120.448 119.600 -0.075 0.000 2.197 253 M HA 0.421 4.945 4.480 0.073 0.000 0.301 253 M C -0.122 176.211 176.300 0.055 0.000 0.987 253 M CA -0.432 54.933 55.300 0.109 0.000 0.921 253 M CB 2.300 34.843 32.600 -0.095 0.000 1.569 253 M HN 0.038 nan 8.290 nan 0.000 0.431 254 T N 0.696 115.360 114.554 0.182 0.000 2.928 254 T HA 0.246 4.640 4.350 0.073 0.000 0.284 254 T C 1.114 175.833 174.700 0.033 0.000 1.008 254 T CA -0.573 61.549 62.100 0.036 0.000 1.057 254 T CB 1.617 70.496 68.868 0.018 0.000 1.018 254 T HN 0.695 nan 8.240 nan 0.000 0.493 255 S N 1.917 117.475 115.700 -0.237 0.000 2.359 255 S HA -0.107 4.407 4.470 0.073 0.000 0.223 255 S C 2.139 176.623 174.600 -0.194 0.000 1.039 255 S CA 1.457 59.376 58.200 -0.468 0.000 1.042 255 S CB -0.810 61.745 63.200 -1.074 0.000 0.915 255 S HN 0.889 nan 8.310 nan 0.000 0.439 256 G N 2.062 110.773 108.800 -0.149 0.000 2.700 256 G HA2 0.200 4.204 3.960 0.073 0.000 0.179 256 G HA3 0.200 4.204 3.960 0.073 0.000 0.179 256 G C 0.621 175.507 174.900 -0.022 0.000 1.497 256 G CA 0.469 45.540 45.100 -0.049 0.000 0.839 256 G HN 0.762 nan 8.290 nan 0.000 0.540 257 A N -1.705 121.065 122.820 -0.084 0.000 2.532 257 A HA 0.254 4.618 4.320 0.073 0.000 0.248 257 A C 0.319 177.622 177.584 -0.469 0.000 1.118 257 A CA 0.880 52.797 52.037 -0.199 0.000 0.805 257 A CB -0.244 18.649 19.000 -0.179 0.000 1.068 257 A HN 0.845 nan 8.150 nan 0.000 0.518 258 c N 0.935 119.092 118.600 -0.738 0.000 3.075 258 c HA 0.344 4.958 4.570 0.073 0.000 0.262 258 c C 2.058 175.376 174.090 -1.285 0.000 1.371 258 c CA 0.024 55.362 56.329 -1.651 0.000 1.594 258 c CB -1.496 40.335 42.510 -1.131 0.000 1.849 258 c HN 1.042 nan 8.230 nan 0.000 0.475 259 T N -1.059 112.963 114.554 -0.887 0.000 2.721 259 T HA -0.205 4.189 4.350 0.073 0.000 0.268 259 T C 0.805 175.347 174.700 -0.263 0.000 1.038 259 T CA 1.316 63.210 62.100 -0.343 0.000 1.145 259 T CB -0.227 68.612 68.868 -0.047 0.000 0.858 259 T HN 0.766 nan 8.240 nan 0.000 0.459 260 W N 0.000 121.268 121.300 -0.053 0.000 2.388 260 W HA 0.000 4.704 4.660 0.073 0.000 0.303 260 W CA 0.000 57.311 57.345 -0.057 0.000 1.226 260 W CB 0.000 29.413 29.460 -0.079 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535