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 3hgu_1_B DATA FIRST_RESID 3 DATA SEQUENCE DYSLEIDAVM KAAQINDTNN FVQALMRWHF SKETGSPFWL GMREQLNFDP DATA SEQUENCE IKDVKTINDL RQFSDISHCL RQEPVANLVP QGLPADSHPQ VYESGXXXXA DATA SEQUENCE PKYVVAYDAW IEALISWRMS GYQHRPGRPS GNTLAAIPTG PHIVGAINKE DATA SEQUENCE RALRLGGMFF SIDIDPRWVK RSLSEGDTAT VRKYTHHLVD QVQNTLMNQD DATA SEQUENCE IRFLVTTPPV LRELLKRPEV VLQMKQSLAQ ITLGGTELNL DEIKFIASEI DATA SEQUENCE LPDCEFSASY GSTSALGVSR SLLITSESQQ VIYDSFSPFI TYDVVDSITA DATA SEQUENCE QTVEYGERGN VIVTHLSPWA FYPRVAERDT AIRLPGVSGF AGDRLADIEP DATA SEQUENCE L 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.204 176.300 -0.159 0.000 2.045 3 D CA 0.000 53.879 54.000 -0.202 0.000 0.868 3 D CB 0.000 40.585 40.800 -0.358 0.000 0.688 4 Y N -0.098 120.247 120.300 0.075 0.000 4.897 4 Y HA -0.327 4.223 4.550 0.000 0.000 0.263 4 Y C 2.209 178.151 175.900 0.070 0.000 0.945 4 Y CA 0.905 59.090 58.100 0.142 0.000 1.858 4 Y CB -2.393 36.233 38.460 0.277 0.000 1.296 4 Y HN 0.459 nan 8.280 nan 0.000 0.490 5 S N 0.336 116.118 115.700 0.138 0.000 2.369 5 S HA -0.232 4.238 4.470 0.000 0.000 0.225 5 S C 1.993 176.615 174.600 0.037 0.000 1.043 5 S CA 1.945 60.188 58.200 0.071 0.000 1.074 5 S CB -0.448 62.781 63.200 0.049 0.000 0.962 5 S HN 0.523 nan 8.310 nan 0.000 0.433 6 L N 0.763 122.009 121.223 0.038 0.000 2.201 6 L HA -0.060 4.280 4.340 0.000 0.000 0.212 6 L C 2.546 179.422 176.870 0.010 0.000 1.105 6 L CA 1.056 55.909 54.840 0.022 0.000 0.775 6 L CB -0.381 41.691 42.059 0.022 0.000 0.913 6 L HN 0.388 nan 8.230 nan 0.000 0.440 7 E N 0.771 120.997 120.200 0.042 0.000 2.072 7 E HA -0.182 4.168 4.350 0.000 0.000 0.190 7 E C 2.257 178.736 176.600 -0.203 0.000 0.982 7 E CA 0.952 57.357 56.400 0.008 0.000 0.803 7 E CB 0.087 29.912 29.700 0.208 0.000 0.755 7 E HN 0.444 nan 8.360 nan 0.000 0.453 8 I N 1.173 121.572 120.570 -0.285 0.000 2.233 8 I HA -0.224 3.946 4.170 0.000 0.000 0.243 8 I C 1.758 177.731 176.117 -0.241 0.000 1.093 8 I CA 1.108 62.118 61.300 -0.483 0.000 1.380 8 I CB -0.230 37.479 38.000 -0.484 0.000 1.067 8 I HN 0.034 nan 8.210 nan 0.000 0.413 9 D N 1.230 121.569 120.400 -0.102 0.000 2.190 9 D HA -0.189 4.451 4.640 0.000 0.000 0.200 9 D C 2.142 178.437 176.300 -0.009 0.000 0.992 9 D CA 1.526 55.515 54.000 -0.018 0.000 0.854 9 D CB -0.166 40.642 40.800 0.013 0.000 0.936 9 D HN 0.397 nan 8.370 nan 0.000 0.462 10 A N 0.013 122.807 122.820 -0.043 0.000 1.930 10 A HA -0.035 4.285 4.320 0.000 0.000 0.215 10 A C 2.385 179.951 177.584 -0.031 0.000 1.176 10 A CA 0.550 52.572 52.037 -0.025 0.000 0.632 10 A CB -0.470 18.512 19.000 -0.031 0.000 0.819 10 A HN 0.132 nan 8.150 nan 0.000 0.445 11 V N 0.352 120.201 119.914 -0.109 0.000 2.392 11 V HA -0.290 3.830 4.120 0.000 0.000 0.249 11 V C 2.659 178.818 176.094 0.109 0.000 1.059 11 V CA 2.023 64.256 62.300 -0.111 0.000 1.051 11 V CB -0.643 30.960 31.823 -0.367 0.000 0.658 11 V HN 0.511 nan 8.190 nan 0.000 0.455 12 M N -0.595 119.075 119.600 0.116 0.000 2.200 12 M HA -0.120 4.360 4.480 0.000 0.000 0.265 12 M C 2.172 178.590 176.300 0.198 0.000 1.066 12 M CA 1.552 57.009 55.300 0.261 0.000 1.127 12 M CB -1.098 31.643 32.600 0.234 0.000 1.379 12 M HN 0.292 nan 8.290 nan 0.000 0.420 13 K N 0.536 121.008 120.400 0.120 0.000 2.057 13 K HA -0.072 4.248 4.320 0.000 0.000 0.206 13 K C 2.010 178.660 176.600 0.084 0.000 1.050 13 K CA 1.337 57.681 56.287 0.096 0.000 0.935 13 K CB 0.009 32.548 32.500 0.066 0.000 0.715 13 K HN 0.217 nan 8.250 nan 0.000 0.439 14 A N 1.293 124.165 122.820 0.085 0.000 1.892 14 A HA -0.218 4.102 4.320 0.000 0.000 0.218 14 A C 2.329 179.925 177.584 0.021 0.000 1.188 14 A CA 2.294 54.380 52.037 0.081 0.000 0.631 14 A CB -0.844 18.237 19.000 0.135 0.000 0.822 14 A HN 0.487 nan 8.150 nan 0.000 0.447 15 A N -1.238 121.573 122.820 -0.015 0.000 1.873 15 A HA -0.201 4.119 4.320 0.000 0.000 0.215 15 A C 2.194 179.742 177.584 -0.059 0.000 1.186 15 A CA 1.834 53.691 52.037 -0.299 0.000 0.616 15 A CB -0.641 18.062 19.000 -0.495 0.000 0.823 15 A HN 0.653 nan 8.150 nan 0.000 0.442 16 Q N -0.078 119.772 119.800 0.082 0.000 2.112 16 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 16 Q C 1.672 177.750 176.000 0.130 0.000 0.987 16 Q CA 2.015 57.901 55.803 0.138 0.000 0.858 16 Q CB -0.320 28.506 28.738 0.147 0.000 0.905 16 Q HN 0.868 nan 8.270 nan 0.000 0.420 17 I N -3.273 117.350 120.570 0.089 0.000 3.875 17 I HA 0.253 4.423 4.170 0.000 0.000 0.329 17 I C 0.039 176.195 176.117 0.066 0.000 1.295 17 I CA 0.059 61.406 61.300 0.079 0.000 1.129 17 I CB 0.070 38.104 38.000 0.056 0.000 1.008 17 I HN 0.154 nan 8.210 nan 0.000 0.413 18 N N 2.607 121.348 118.700 0.069 0.000 2.776 18 N HA -0.241 4.500 4.740 0.000 0.000 0.249 18 N C -0.103 175.408 175.510 0.001 0.000 1.111 18 N CA 0.976 54.060 53.050 0.057 0.000 0.711 18 N CB -1.685 36.861 38.487 0.098 0.000 1.065 18 N HN 0.660 nan 8.380 nan 0.000 0.556 19 D N -0.189 120.208 120.400 -0.006 0.000 2.713 19 D HA 0.232 4.872 4.640 0.000 0.000 0.229 19 D C 0.937 177.243 176.300 0.010 0.000 1.136 19 D CA 0.254 54.258 54.000 0.007 0.000 1.010 19 D CB -0.132 40.682 40.800 0.023 0.000 1.084 19 D HN 0.317 nan 8.370 nan 0.000 0.495 20 T N 1.123 115.668 114.554 -0.014 0.000 2.684 20 T HA -0.168 4.182 4.350 0.000 0.000 0.267 20 T C 1.594 176.330 174.700 0.060 0.000 1.036 20 T CA 1.060 63.150 62.100 -0.016 0.000 1.148 20 T CB -0.008 68.840 68.868 -0.034 0.000 0.863 20 T HN 0.320 nan 8.240 nan 0.000 0.436 21 N N 1.455 120.176 118.700 0.036 0.000 2.069 21 N HA -0.057 4.683 4.740 0.000 0.000 0.191 21 N C 1.686 177.215 175.510 0.032 0.000 1.031 21 N CA 1.086 54.155 53.050 0.032 0.000 0.852 21 N CB -0.508 37.988 38.487 0.015 0.000 1.018 21 N HN 0.298 nan 8.380 nan 0.000 0.423 22 N N -0.547 118.174 118.700 0.035 0.000 2.459 22 N HA 0.001 4.741 4.740 0.000 0.000 0.181 22 N C 1.198 176.718 175.510 0.016 0.000 1.046 22 N CA 0.146 53.207 53.050 0.018 0.000 0.904 22 N CB -0.150 38.346 38.487 0.015 0.000 0.964 22 N HN 0.227 nan 8.380 nan 0.000 0.444 23 F N 0.736 120.619 119.950 -0.112 0.000 2.074 23 F HA -0.092 4.435 4.527 0.000 0.000 0.293 23 F C 1.924 177.625 175.800 -0.165 0.000 1.116 23 F CA 0.972 58.871 58.000 -0.168 0.000 1.212 23 F CB -0.479 38.382 39.000 -0.230 0.000 0.998 23 F HN -0.193 nan 8.300 nan 0.000 0.471 24 V N 0.831 120.752 119.914 0.011 0.000 2.287 24 V HA -0.365 3.755 4.120 0.000 0.000 0.248 24 V C 2.352 178.348 176.094 -0.162 0.000 1.053 24 V CA 2.424 64.663 62.300 -0.101 0.000 1.027 24 V CB -1.042 30.793 31.823 0.019 0.000 0.646 24 V HN 0.434 nan 8.190 nan 0.000 0.447 25 Q N -0.187 119.556 119.800 -0.094 0.000 1.993 25 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 25 Q C 2.447 178.388 176.000 -0.099 0.000 0.984 25 Q CA 1.918 57.677 55.803 -0.074 0.000 0.837 25 Q CB -0.530 28.184 28.738 -0.040 0.000 0.902 25 Q HN 0.655 nan 8.270 nan 0.000 0.423 26 A N 0.470 123.213 122.820 -0.129 0.000 1.978 26 A HA -0.177 4.144 4.320 0.000 0.000 0.220 26 A C 1.976 179.460 177.584 -0.166 0.000 1.170 26 A CA 1.276 53.232 52.037 -0.135 0.000 0.636 26 A CB -0.551 18.353 19.000 -0.160 0.000 0.810 26 A HN 0.327 nan 8.150 nan 0.000 0.448 27 L N -1.260 119.788 121.223 -0.292 0.000 2.307 27 L HA -0.037 4.303 4.340 0.000 0.000 0.211 27 L C 2.559 179.352 176.870 -0.127 0.000 1.099 27 L CA 0.175 54.846 54.840 -0.283 0.000 0.816 27 L CB -0.231 41.502 42.059 -0.544 0.000 0.952 27 L HN 0.306 nan 8.230 nan 0.000 0.455 28 M N -0.460 119.061 119.600 -0.133 0.000 2.117 28 M HA -0.194 4.286 4.480 0.000 0.000 0.262 28 M C 2.329 178.699 176.300 0.118 0.000 1.065 28 M CA 1.705 57.005 55.300 -0.001 0.000 1.114 28 M CB -0.970 31.619 32.600 -0.019 0.000 1.361 28 M HN 0.138 nan 8.290 nan 0.000 0.408 29 R N -0.700 119.820 120.500 0.033 0.000 2.070 29 R HA -0.196 4.144 4.340 0.000 0.000 0.233 29 R C 2.224 178.530 176.300 0.011 0.000 1.137 29 R CA 1.859 57.980 56.100 0.034 0.000 0.945 29 R CB -0.616 29.690 30.300 0.010 0.000 0.845 29 R HN 0.525 nan 8.270 nan 0.000 0.430 30 W N 1.247 122.405 121.300 -0.236 0.000 2.301 30 W HA -0.316 4.344 4.660 0.000 0.000 0.325 30 W C 1.628 177.891 176.519 -0.427 0.000 1.250 30 W CA 1.761 58.878 57.345 -0.380 0.000 1.261 30 W CB -0.428 28.725 29.460 -0.511 0.000 1.157 30 W HN 0.319 nan 8.180 nan 0.000 0.473 31 H N -1.446 117.508 119.070 -0.194 0.000 2.495 31 H HA -0.059 4.497 4.556 0.000 0.000 0.287 31 H C 1.383 176.331 175.328 -0.633 0.000 1.033 31 H CA 1.463 57.229 56.048 -0.469 0.000 1.307 31 H CB -0.555 28.818 29.762 -0.650 0.000 1.401 31 H HN 0.168 nan 8.280 nan 0.000 0.555 32 F N 0.364 120.261 119.950 -0.088 0.000 2.682 32 F HA 0.136 4.663 4.527 0.000 0.000 0.308 32 F C 0.926 176.665 175.800 -0.102 0.000 1.093 32 F CA -0.298 57.663 58.000 -0.065 0.000 1.244 32 F CB 0.470 39.440 39.000 -0.050 0.000 1.052 32 F HN -0.188 nan 8.300 nan 0.000 0.573 33 S N 0.509 116.168 115.700 -0.068 0.000 2.580 33 S HA 0.115 4.585 4.470 0.000 0.000 0.274 33 S C 1.240 175.751 174.600 -0.148 0.000 1.329 33 S CA -0.693 57.438 58.200 -0.114 0.000 1.036 33 S CB 1.349 64.431 63.200 -0.197 0.000 0.919 33 S HN 0.233 nan 8.310 nan 0.000 0.515 34 K N 1.355 121.698 120.400 -0.094 0.000 2.283 34 K HA -0.106 4.214 4.320 0.000 0.000 0.202 34 K C 1.311 177.835 176.600 -0.127 0.000 1.048 34 K CA 1.169 57.404 56.287 -0.088 0.000 0.948 34 K CB -0.035 32.438 32.500 -0.045 0.000 0.742 34 K HN 0.588 nan 8.250 nan 0.000 0.458 35 E N -0.514 119.592 120.200 -0.158 0.000 2.086 35 E HA -0.082 4.268 4.350 0.000 0.000 0.190 35 E C 1.806 178.173 176.600 -0.389 0.000 0.975 35 E CA 1.564 57.864 56.400 -0.166 0.000 0.813 35 E CB 0.138 29.808 29.700 -0.049 0.000 0.768 35 E HN 0.344 nan 8.360 nan 0.000 0.457 36 T N -2.645 111.524 114.554 -0.641 0.000 2.971 36 T HA 0.266 4.616 4.350 0.000 0.000 0.252 36 T C 1.223 175.319 174.700 -1.007 0.000 1.022 36 T CA 0.017 61.431 62.100 -1.143 0.000 0.980 36 T CB 0.049 67.826 68.868 -1.818 0.000 1.044 36 T HN 0.114 nan 8.240 nan 0.000 0.501 37 G N 2.124 110.539 108.800 -0.641 0.000 2.716 37 G HA2 0.412 4.372 3.960 0.000 0.000 0.251 37 G HA3 0.412 4.372 3.960 0.000 0.000 0.251 37 G C 0.018 174.751 174.900 -0.279 0.000 1.224 37 G CA -0.077 44.749 45.100 -0.456 0.000 0.891 37 G HN 0.658 nan 8.290 nan 0.000 0.561 38 S N 0.267 115.906 115.700 -0.102 0.000 2.578 38 S HA 0.433 4.903 4.470 0.000 0.000 0.283 38 S C -1.717 172.892 174.600 0.015 0.000 1.195 38 S CA -1.188 57.017 58.200 0.009 0.000 1.050 38 S CB 2.323 65.614 63.200 0.152 0.000 1.012 38 S HN 0.224 nan 8.310 nan 0.000 0.511 39 P HA -0.134 nan 4.420 nan 0.000 0.217 39 P C 1.021 178.337 177.300 0.028 0.000 1.148 39 P CA 0.987 64.097 63.100 0.016 0.000 0.834 39 P CB -0.062 31.653 31.700 0.025 0.000 0.783 40 F N -1.762 118.122 119.950 -0.109 0.000 2.113 40 F HA -0.062 4.465 4.527 0.000 0.000 0.297 40 F C 1.942 177.595 175.800 -0.245 0.000 1.103 40 F CA 1.265 59.135 58.000 -0.216 0.000 1.248 40 F CB -0.893 37.912 39.000 -0.326 0.000 0.999 40 F HN -0.132 nan 8.300 nan 0.000 0.475 41 W N 0.304 121.455 121.300 -0.248 0.000 2.518 41 W HA -0.006 4.654 4.660 0.000 0.000 0.273 41 W C 2.147 178.497 176.519 -0.281 0.000 1.247 41 W CA 0.471 57.574 57.345 -0.403 0.000 1.288 41 W CB -0.157 28.984 29.460 -0.533 0.000 1.107 41 W HN 0.014 nan 8.180 nan 0.000 0.586 42 L N -0.669 120.557 121.223 0.006 0.000 2.027 42 L HA -0.052 4.288 4.340 0.000 0.000 0.206 42 L C 2.513 179.402 176.870 0.032 0.000 1.074 42 L CA 1.476 56.341 54.840 0.043 0.000 0.745 42 L CB -1.291 40.764 42.059 -0.007 0.000 0.898 42 L HN 0.060 nan 8.230 nan 0.000 0.433 43 G N -1.178 107.589 108.800 -0.056 0.000 2.848 43 G HA2 -0.136 3.824 3.960 0.000 0.000 0.208 43 G HA3 -0.136 3.824 3.960 0.000 0.000 0.208 43 G C 1.352 176.182 174.900 -0.116 0.000 1.152 43 G CA 0.040 45.095 45.100 -0.075 0.000 0.789 43 G HN 0.165 nan 8.290 nan 0.000 0.531 44 M N -0.241 119.277 119.600 -0.136 0.000 2.516 44 M HA 0.366 4.846 4.480 0.000 0.000 0.259 44 M C 2.161 178.526 176.300 0.109 0.000 1.146 44 M CA 0.324 55.553 55.300 -0.117 0.000 1.122 44 M CB -0.023 32.355 32.600 -0.369 0.000 1.341 44 M HN 0.168 nan 8.290 nan 0.000 0.478 45 R N 0.189 120.816 120.500 0.211 0.000 2.096 45 R HA -0.177 4.163 4.340 0.000 0.000 0.240 45 R C 1.580 177.870 176.300 -0.017 0.000 1.139 45 R CA 1.957 58.153 56.100 0.159 0.000 0.952 45 R CB -0.148 30.274 30.300 0.203 0.000 0.854 45 R HN 0.285 nan 8.270 nan 0.000 0.436 46 E N 0.935 121.132 120.200 -0.006 0.000 2.051 46 E HA -0.236 4.115 4.350 0.000 0.000 0.192 46 E C 1.853 178.429 176.600 -0.040 0.000 0.991 46 E CA 1.784 58.165 56.400 -0.033 0.000 0.799 46 E CB -0.342 29.348 29.700 -0.017 0.000 0.748 46 E HN 0.711 nan 8.360 nan 0.000 0.449 47 Q N 0.517 120.306 119.800 -0.018 0.000 2.482 47 Q HA 0.079 4.419 4.340 0.000 0.000 0.209 47 Q C 0.438 176.435 176.000 -0.006 0.000 0.961 47 Q CA 0.154 55.954 55.803 -0.004 0.000 0.945 47 Q CB -0.293 28.454 28.738 0.014 0.000 1.012 47 Q HN 0.139 nan 8.270 nan 0.000 0.515 48 L N 2.072 123.256 121.223 -0.066 0.000 2.331 48 L HA 0.151 4.491 4.340 0.000 0.000 0.278 48 L C 0.543 177.329 176.870 -0.140 0.000 1.106 48 L CA -0.645 54.100 54.840 -0.158 0.000 0.824 48 L CB 0.578 42.351 42.059 -0.476 0.000 1.142 48 L HN 0.195 nan 8.230 nan 0.000 0.443 49 N N 4.089 122.795 118.700 0.011 0.000 2.535 49 N HA 0.067 4.807 4.740 0.000 0.000 0.203 49 N C -0.506 175.104 175.510 0.167 0.000 1.301 49 N CA 0.313 53.413 53.050 0.082 0.000 0.859 49 N CB -0.302 38.257 38.487 0.120 0.000 1.055 49 N HN 0.501 nan 8.380 nan 0.000 0.457 50 F N -2.544 117.321 119.950 -0.142 0.000 2.877 50 F HA 0.423 4.950 4.527 0.000 0.000 0.319 50 F C -1.489 174.184 175.800 -0.213 0.000 1.174 50 F CA -1.403 56.490 58.000 -0.178 0.000 0.903 50 F CB 1.154 40.021 39.000 -0.221 0.000 1.357 50 F HN -0.319 nan 8.300 nan 0.000 0.472 51 D N 1.534 121.883 120.400 -0.085 0.000 2.414 51 D HA 0.382 5.022 4.640 0.000 0.000 0.232 51 D C -2.186 174.010 176.300 -0.174 0.000 1.070 51 D CA -2.015 51.848 54.000 -0.229 0.000 0.839 51 D CB 2.463 43.196 40.800 -0.112 0.000 1.079 51 D HN 0.195 nan 8.370 nan 0.000 0.521 52 P HA -0.022 nan 4.420 nan 0.000 0.218 52 P C 1.604 178.821 177.300 -0.138 0.000 1.149 52 P CA 0.677 63.594 63.100 -0.304 0.000 0.817 52 P CB 0.503 31.683 31.700 -0.867 0.000 0.785 53 I N -1.352 119.120 120.570 -0.163 0.000 2.406 53 I HA -0.148 4.023 4.170 0.000 0.000 0.249 53 I C 1.885 177.976 176.117 -0.043 0.000 1.122 53 I CA 1.433 62.691 61.300 -0.072 0.000 1.431 53 I CB -0.309 37.657 38.000 -0.055 0.000 1.087 53 I HN -0.085 nan 8.210 nan 0.000 0.424 54 K N 0.577 120.950 120.400 -0.044 0.000 2.168 54 K HA -0.007 4.313 4.320 0.000 0.000 0.201 54 K C 0.847 177.439 176.600 -0.012 0.000 1.049 54 K CA 0.735 57.007 56.287 -0.025 0.000 0.974 54 K CB 0.104 32.588 32.500 -0.028 0.000 0.792 54 K HN 0.062 nan 8.250 nan 0.000 0.463 55 D N 0.229 120.636 120.400 0.012 0.000 2.336 55 D HA 0.059 4.699 4.640 0.000 0.000 0.228 55 D C -0.854 175.424 176.300 -0.036 0.000 1.120 55 D CA 0.229 54.230 54.000 0.001 0.000 0.839 55 D CB 0.476 41.303 40.800 0.046 0.000 0.932 55 D HN -0.160 nan 8.370 nan 0.000 0.509 56 V N 1.231 121.141 119.914 -0.007 0.000 2.488 56 V HA 0.226 4.346 4.120 0.000 0.000 0.293 56 V C 0.586 176.677 176.094 -0.004 0.000 1.027 56 V CA -0.635 61.664 62.300 -0.003 0.000 0.862 56 V CB 2.435 34.301 31.823 0.071 0.000 1.008 56 V HN -0.179 nan 8.190 nan 0.000 0.428 57 K N 1.614 122.008 120.400 -0.010 0.000 2.436 57 K HA 0.262 4.582 4.320 0.000 0.000 0.198 57 K C 0.774 177.376 176.600 0.004 0.000 1.174 57 K CA 0.694 56.977 56.287 -0.007 0.000 0.951 57 K CB 1.239 33.733 32.500 -0.011 0.000 1.040 57 K HN 0.808 nan 8.250 nan 0.000 0.536 58 T N -2.288 112.272 114.554 0.010 0.000 2.887 58 T HA 0.405 4.755 4.350 0.000 0.000 0.292 58 T C 1.218 175.943 174.700 0.041 0.000 1.087 58 T CA -0.812 61.301 62.100 0.022 0.000 1.009 58 T CB 1.243 70.119 68.868 0.014 0.000 1.203 58 T HN -0.274 nan 8.240 nan 0.000 0.518 59 I N 1.258 121.857 120.570 0.049 0.000 2.208 59 I HA -0.149 4.021 4.170 0.000 0.000 0.245 59 I C 2.408 178.567 176.117 0.070 0.000 1.097 59 I CA 1.612 62.951 61.300 0.065 0.000 1.363 59 I CB -1.278 36.751 38.000 0.050 0.000 1.051 59 I HN 0.751 nan 8.210 nan 0.000 0.413 60 N N 1.264 119.992 118.700 0.047 0.000 2.166 60 N HA -0.188 4.553 4.740 0.000 0.000 0.186 60 N C 1.325 176.848 175.510 0.021 0.000 1.019 60 N CA 1.283 54.354 53.050 0.036 0.000 0.856 60 N CB -0.176 38.322 38.487 0.019 0.000 0.993 60 N HN 0.232 nan 8.380 nan 0.000 0.426 61 D N 0.091 120.496 120.400 0.008 0.000 2.265 61 D HA -0.104 4.536 4.640 0.000 0.000 0.208 61 D C 1.633 177.926 176.300 -0.013 0.000 0.977 61 D CA 0.448 54.425 54.000 -0.037 0.000 0.871 61 D CB -0.177 40.598 40.800 -0.041 0.000 0.925 61 D HN 0.378 nan 8.370 nan 0.000 0.485 62 L N 0.156 121.455 121.223 0.126 0.000 2.549 62 L HA -0.039 4.301 4.340 0.000 0.000 0.229 62 L C 2.310 179.352 176.870 0.286 0.000 1.158 62 L CA 0.404 55.448 54.840 0.339 0.000 0.842 62 L CB -0.181 42.096 42.059 0.363 0.000 0.952 62 L HN -0.077 nan 8.230 nan 0.000 0.452 63 R N 0.050 120.613 120.500 0.106 0.000 2.159 63 R HA -0.188 4.152 4.340 0.000 0.000 0.237 63 R C 2.154 178.460 176.300 0.010 0.000 1.131 63 R CA 1.230 57.369 56.100 0.066 0.000 0.982 63 R CB -0.166 30.142 30.300 0.013 0.000 0.868 63 R HN 0.574 nan 8.270 nan 0.000 0.453 64 Q N -0.589 119.106 119.800 -0.175 0.000 2.172 64 Q HA -0.065 4.276 4.340 0.000 0.000 0.200 64 Q C 0.043 175.976 176.000 -0.111 0.000 0.964 64 Q CA 0.493 56.058 55.803 -0.397 0.000 0.855 64 Q CB -0.031 27.994 28.738 -1.189 0.000 0.918 64 Q HN 0.131 nan 8.270 nan 0.000 0.444 65 F N 1.277 121.318 119.950 0.152 0.000 2.563 65 F HA -0.012 4.515 4.527 0.000 0.000 0.363 65 F C 0.864 176.807 175.800 0.238 0.000 1.123 65 F CA 0.225 58.435 58.000 0.350 0.000 1.307 65 F CB 0.622 39.827 39.000 0.343 0.000 1.115 65 F HN -0.180 nan 8.300 nan 0.000 0.592 66 S N 0.825 116.822 115.700 0.496 0.000 2.672 66 S HA 0.111 4.581 4.470 0.000 0.000 0.276 66 S C -0.702 174.094 174.600 0.326 0.000 1.207 66 S CA -0.801 57.603 58.200 0.341 0.000 1.002 66 S CB 0.876 64.251 63.200 0.292 0.000 0.998 66 S HN 0.530 nan 8.310 nan 0.000 0.542 67 D N 1.657 122.208 120.400 0.252 0.000 2.342 67 D HA 0.079 4.719 4.640 0.000 0.000 0.260 67 D C 0.644 177.088 176.300 0.240 0.000 1.278 67 D CA -0.465 53.666 54.000 0.218 0.000 0.910 67 D CB 0.113 41.021 40.800 0.180 0.000 1.079 67 D HN 0.372 nan 8.370 nan 0.000 0.496 68 I N 0.917 121.598 120.570 0.186 0.000 3.749 68 I HA 0.098 4.268 4.170 0.000 0.000 0.314 68 I C 1.487 177.545 176.117 -0.097 0.000 1.278 68 I CA -0.113 61.211 61.300 0.039 0.000 1.158 68 I CB -0.408 37.634 38.000 0.070 0.000 1.018 68 I HN 0.031 nan 8.210 nan 0.000 0.435 69 S N 1.432 117.145 115.700 0.022 0.000 2.399 69 S HA -0.193 4.278 4.470 0.000 0.000 0.231 69 S C 1.932 176.506 174.600 -0.043 0.000 1.022 69 S CA 1.588 59.770 58.200 -0.030 0.000 0.983 69 S CB -0.791 62.413 63.200 0.007 0.000 0.803 69 S HN 0.807 nan 8.310 nan 0.000 0.480 70 H N -0.338 118.738 119.070 0.010 0.000 2.521 70 H HA 0.061 4.617 4.556 0.000 0.000 0.286 70 H C 1.875 177.209 175.328 0.011 0.000 1.034 70 H CA 1.113 57.167 56.048 0.009 0.000 1.278 70 H CB -1.084 28.694 29.762 0.025 0.000 1.386 70 H HN 0.387 nan 8.280 nan 0.000 0.567 71 C N 1.195 120.239 119.300 -0.426 0.000 2.435 71 C HA 0.007 4.467 4.460 0.000 0.000 0.279 71 C C 2.998 177.889 174.990 -0.164 0.000 1.321 71 C CA 0.274 59.150 59.018 -0.236 0.000 1.752 71 C CB -0.983 26.657 27.740 -0.165 0.000 1.959 71 C HN 0.481 nan 8.230 nan 0.000 0.500 72 L N 0.331 121.444 121.223 -0.184 0.000 2.549 72 L HA -0.068 4.272 4.340 0.000 0.000 0.229 72 L C 2.652 179.515 176.870 -0.012 0.000 1.158 72 L CA 0.822 55.561 54.840 -0.168 0.000 0.842 72 L CB -0.574 41.362 42.059 -0.205 0.000 0.952 72 L HN 0.381 nan 8.230 nan 0.000 0.452 73 R N -0.002 120.507 120.500 0.015 0.000 2.062 73 R HA -0.142 4.199 4.340 0.000 0.000 0.231 73 R C 1.923 178.319 176.300 0.162 0.000 1.136 73 R CA 1.558 57.731 56.100 0.122 0.000 0.948 73 R CB -0.098 30.240 30.300 0.062 0.000 0.845 73 R HN 0.441 nan 8.270 nan 0.000 0.430 74 Q N -0.371 119.456 119.800 0.045 0.000 2.350 74 Q HA 0.040 4.380 4.340 0.000 0.000 0.225 74 Q C -0.300 175.673 176.000 -0.044 0.000 0.878 74 Q CA -0.250 55.553 55.803 -0.000 0.000 0.935 74 Q CB 0.746 29.490 28.738 0.009 0.000 1.099 74 Q HN 0.035 nan 8.270 nan 0.000 0.527 75 E N 3.160 123.322 120.200 -0.064 0.000 2.585 75 E HA -0.004 4.347 4.350 0.000 0.000 0.252 75 E C -2.358 174.170 176.600 -0.121 0.000 0.981 75 E CA -1.485 54.856 56.400 -0.099 0.000 0.943 75 E CB 0.400 29.959 29.700 -0.235 0.000 0.923 75 E HN -0.075 nan 8.360 nan 0.000 0.486 76 P HA -0.096 nan 4.420 nan 0.000 0.262 76 P C 0.641 177.870 177.300 -0.119 0.000 1.182 76 P CA 0.052 63.083 63.100 -0.116 0.000 0.761 76 P CB 0.655 32.310 31.700 -0.075 0.000 0.795 77 V N 1.922 121.751 119.914 -0.142 0.000 2.626 77 V HA -0.220 3.900 4.120 0.000 0.000 0.252 77 V C 2.071 178.123 176.094 -0.070 0.000 1.067 77 V CA 1.757 63.988 62.300 -0.114 0.000 1.081 77 V CB -1.993 29.753 31.823 -0.130 0.000 0.686 77 V HN 0.512 nan 8.190 nan 0.000 0.468 78 A N 1.251 124.033 122.820 -0.063 0.000 1.986 78 A HA -0.274 4.046 4.320 0.000 0.000 0.220 78 A C 2.062 179.647 177.584 0.001 0.000 1.171 78 A CA 2.368 54.389 52.037 -0.026 0.000 0.640 78 A CB -1.157 17.826 19.000 -0.029 0.000 0.811 78 A HN 0.727 nan 8.150 nan 0.000 0.451 79 N N -0.447 118.247 118.700 -0.010 0.000 2.512 79 N HA 0.020 4.760 4.740 0.000 0.000 0.183 79 N C 1.127 176.669 175.510 0.055 0.000 1.073 79 N CA 0.606 53.672 53.050 0.026 0.000 0.911 79 N CB -0.160 38.352 38.487 0.041 0.000 0.964 79 N HN 0.489 nan 8.380 nan 0.000 0.447 80 L N 0.529 121.760 121.223 0.014 0.000 2.509 80 L HA 0.116 4.456 4.340 0.000 0.000 0.222 80 L C 0.204 177.155 176.870 0.136 0.000 1.123 80 L CA 0.013 54.876 54.840 0.038 0.000 0.856 80 L CB 0.086 42.142 42.059 -0.004 0.000 0.985 80 L HN -0.078 nan 8.230 nan 0.000 0.456 81 V N 2.250 122.241 119.914 0.129 0.000 2.439 81 V HA 0.124 4.244 4.120 0.000 0.000 0.271 81 V C -2.012 174.141 176.094 0.099 0.000 1.040 81 V CA -1.333 61.076 62.300 0.182 0.000 1.002 81 V CB 0.260 32.189 31.823 0.176 0.000 1.000 81 V HN 0.012 nan 8.190 nan 0.000 0.477 82 P HA 0.134 nan 4.420 nan 0.000 0.266 82 P C 0.505 177.709 177.300 -0.159 0.000 1.215 82 P CA 0.064 63.103 63.100 -0.101 0.000 0.763 82 P CB 0.500 32.128 31.700 -0.119 0.000 0.806 83 Q N 2.461 122.124 119.800 -0.228 0.000 2.234 83 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 83 Q C 2.238 178.091 176.000 -0.244 0.000 0.980 83 Q CA 1.856 57.547 55.803 -0.186 0.000 0.869 83 Q CB -0.545 28.081 28.738 -0.187 0.000 0.912 83 Q HN 0.666 nan 8.270 nan 0.000 0.436 84 G N 0.317 108.776 108.800 -0.569 0.000 2.471 84 G HA2 -0.068 3.893 3.960 0.000 0.000 0.219 84 G HA3 -0.068 3.893 3.960 0.000 0.000 0.219 84 G C 0.476 175.381 174.900 0.009 0.000 1.125 84 G CA -0.098 44.568 45.100 -0.723 0.000 0.775 84 G HN 0.141 nan 8.290 nan 0.000 0.548 85 L N 1.513 122.770 121.223 0.056 0.000 2.485 85 L HA 0.161 4.501 4.340 0.000 0.000 0.275 85 L C -1.811 175.147 176.870 0.146 0.000 1.207 85 L CA -1.570 53.339 54.840 0.115 0.000 0.855 85 L CB 0.425 42.476 42.059 -0.014 0.000 1.114 85 L HN -0.016 nan 8.230 nan 0.000 0.485 86 P HA -0.033 nan 4.420 nan 0.000 0.266 86 P C 0.148 177.540 177.300 0.154 0.000 1.195 86 P CA -0.001 63.196 63.100 0.162 0.000 0.768 86 P CB 0.791 32.584 31.700 0.156 0.000 0.838 87 A N 3.379 126.278 122.820 0.131 0.000 2.076 87 A HA -0.176 4.144 4.320 0.000 0.000 0.220 87 A C 1.426 179.092 177.584 0.137 0.000 1.160 87 A CA 1.688 53.797 52.037 0.121 0.000 0.653 87 A CB -0.943 18.111 19.000 0.091 0.000 0.801 87 A HN 0.693 nan 8.150 nan 0.000 0.455 88 D N -0.042 120.442 120.400 0.141 0.000 2.325 88 D HA -0.024 4.617 4.640 0.000 0.000 0.234 88 D C 1.406 177.828 176.300 0.203 0.000 1.122 88 D CA 0.851 54.938 54.000 0.145 0.000 0.850 88 D CB -0.234 40.634 40.800 0.114 0.000 0.921 88 D HN 0.497 nan 8.370 nan 0.000 0.513 89 S N 0.586 116.444 115.700 0.264 0.000 2.326 89 S HA -0.175 4.295 4.470 0.000 0.000 0.211 89 S C 0.604 175.483 174.600 0.465 0.000 1.031 89 S CA 1.078 59.511 58.200 0.388 0.000 0.985 89 S CB -0.727 62.750 63.200 0.460 0.000 0.961 89 S HN 0.618 nan 8.310 nan 0.000 0.436 90 H N 1.170 120.409 119.070 0.283 0.000 3.810 90 H HA -0.014 4.542 4.556 0.000 0.000 0.389 90 H C -3.176 172.118 175.328 -0.058 0.000 1.139 90 H CA -0.087 56.031 56.048 0.116 0.000 1.286 90 H CB -1.528 28.280 29.762 0.077 0.000 1.398 90 H HN 0.372 nan 8.280 nan 0.000 0.406 91 P HA 0.176 nan 4.420 nan 0.000 0.280 91 P C -0.819 176.029 177.300 -0.753 0.000 1.244 91 P CA -0.185 62.408 63.100 -0.846 0.000 0.784 91 P CB 1.247 32.666 31.700 -0.468 0.000 0.913 92 Q N 0.897 120.324 119.800 -0.620 0.000 2.312 92 Q HA 0.522 4.862 4.340 0.000 0.000 0.263 92 Q C -0.450 175.205 176.000 -0.574 0.000 0.995 92 Q CA -1.158 54.324 55.803 -0.536 0.000 0.853 92 Q CB 2.428 30.928 28.738 -0.396 0.000 1.300 92 Q HN 0.298 nan 8.270 nan 0.000 0.448 93 V N 3.078 122.644 119.914 -0.580 0.000 2.465 93 V HA 0.462 4.582 4.120 0.000 0.000 0.279 93 V C -1.559 174.107 176.094 -0.713 0.000 1.045 93 V CA 0.000 62.025 62.300 -0.459 0.000 0.938 93 V CB 0.125 31.819 31.823 -0.214 0.000 0.986 93 V HN 0.665 nan 8.190 nan 0.000 0.467 94 Y N 3.639 123.903 120.300 -0.060 0.000 2.602 94 Y HA 0.744 5.294 4.550 0.000 0.000 0.342 94 Y C 0.200 176.024 175.900 -0.127 0.000 1.029 94 Y CA -0.932 57.114 58.100 -0.089 0.000 1.080 94 Y CB 2.040 40.456 38.460 -0.073 0.000 1.284 94 Y HN 0.673 nan 8.280 nan 0.000 0.485 95 E N 0.218 120.399 120.200 -0.031 0.000 2.416 95 E HA 0.785 5.135 4.350 0.000 0.000 0.273 95 E C -1.486 175.023 176.600 -0.153 0.000 0.935 95 E CA -1.116 55.164 56.400 -0.199 0.000 0.784 95 E CB 2.526 32.019 29.700 -0.344 0.000 1.301 95 E HN 0.546 nan 8.360 nan 0.000 0.454 96 S N -0.361 115.234 115.700 -0.175 0.000 2.547 96 S HA 0.774 5.245 4.470 0.000 0.000 0.270 96 S C 0.195 174.728 174.600 -0.110 0.000 1.150 96 S CA -0.455 57.691 58.200 -0.089 0.000 0.850 96 S CB 1.425 64.579 63.200 -0.076 0.000 1.118 96 S HN 1.121 nan 8.310 nan 0.000 0.461 103 P HA 0.752 nan 4.420 nan 0.000 0.293 103 P C -0.934 176.118 177.300 -0.413 0.000 1.305 103 P CA -0.595 62.338 63.100 -0.278 0.000 0.874 103 P CB 1.111 32.589 31.700 -0.370 0.000 1.288 104 K N -0.035 120.140 120.400 -0.375 0.000 2.201 104 K HA 0.406 4.726 4.320 0.000 0.000 0.278 104 K C -0.809 175.512 176.600 -0.464 0.000 1.027 104 K CA -0.275 55.810 56.287 -0.336 0.000 0.909 104 K CB 0.488 32.862 32.500 -0.211 0.000 1.062 104 K HN 0.343 nan 8.250 nan 0.000 0.465 105 Y N 1.413 121.631 120.300 -0.138 0.000 2.330 105 Y HA 0.390 4.940 4.550 0.000 0.000 0.336 105 Y C 0.375 176.178 175.900 -0.161 0.000 1.036 105 Y CA -0.976 57.041 58.100 -0.139 0.000 1.125 105 Y CB 1.209 39.590 38.460 -0.132 0.000 1.194 105 Y HN 0.259 nan 8.280 nan 0.000 0.469 106 V N 0.206 120.123 119.914 0.004 0.000 3.141 106 V HA 0.854 4.974 4.120 0.000 0.000 0.312 106 V C -1.105 175.011 176.094 0.037 0.000 1.157 106 V CA -1.096 61.198 62.300 -0.011 0.000 1.041 106 V CB 1.770 33.521 31.823 -0.119 0.000 1.071 106 V HN 0.442 nan 8.190 nan 0.000 0.441 107 V N 0.752 120.710 119.914 0.073 0.000 2.715 107 V HA 0.995 5.115 4.120 0.000 0.000 0.310 107 V C 0.330 176.480 176.094 0.094 0.000 1.054 107 V CA 0.326 62.635 62.300 0.014 0.000 0.928 107 V CB 1.555 33.361 31.823 -0.029 0.000 1.007 107 V HN 1.584 nan 8.190 nan 0.000 0.437 108 A N 3.160 125.995 122.820 0.025 0.000 2.566 108 A HA 0.943 5.263 4.320 0.000 0.000 0.292 108 A C -2.098 175.413 177.584 -0.123 0.000 1.112 108 A CA -0.494 51.625 52.037 0.136 0.000 0.707 108 A CB 1.709 20.886 19.000 0.294 0.000 1.302 108 A HN 0.670 nan 8.150 nan 0.000 0.409 109 Y N -0.079 120.304 120.300 0.139 0.000 2.512 109 Y HA 0.330 4.880 4.550 0.000 0.000 0.348 109 Y C 0.638 176.533 175.900 -0.009 0.000 0.990 109 Y CA -0.637 57.499 58.100 0.061 0.000 1.033 109 Y CB 1.990 40.446 38.460 -0.006 0.000 1.259 109 Y HN 0.745 nan 8.280 nan 0.000 0.461 110 D N 1.450 121.950 120.400 0.167 0.000 2.123 110 D HA -0.194 4.446 4.640 0.000 0.000 0.196 110 D C 1.972 178.236 176.300 -0.060 0.000 0.992 110 D CA 1.826 55.857 54.000 0.052 0.000 0.833 110 D CB -0.161 40.686 40.800 0.079 0.000 0.954 110 D HN 0.702 nan 8.370 nan 0.000 0.455 111 A N 1.206 123.991 122.820 -0.059 0.000 1.940 111 A HA -0.183 4.137 4.320 0.000 0.000 0.219 111 A C 2.149 179.426 177.584 -0.511 0.000 1.176 111 A CA 1.380 53.324 52.037 -0.154 0.000 0.631 111 A CB -1.212 17.867 19.000 0.132 0.000 0.814 111 A HN 0.536 nan 8.150 nan 0.000 0.446 112 W N 0.747 121.391 121.300 -1.095 0.000 2.354 112 W HA -0.179 4.481 4.660 0.000 0.000 0.315 112 W C 1.681 177.951 176.519 -0.414 0.000 1.206 112 W CA 1.769 58.493 57.345 -1.035 0.000 1.290 112 W CB -0.328 28.624 29.460 -0.848 0.000 1.152 112 W HN 0.315 nan 8.180 nan 0.000 0.489 113 I N 1.200 121.416 120.570 -0.590 0.000 2.286 113 I HA -0.300 3.870 4.170 0.000 0.000 0.248 113 I C 2.283 178.095 176.117 -0.508 0.000 1.115 113 I CA 1.700 62.636 61.300 -0.606 0.000 1.392 113 I CB -0.726 37.112 38.000 -0.270 0.000 1.065 113 I HN 0.054 nan 8.210 nan 0.000 0.418 114 E N 1.094 121.077 120.200 -0.362 0.000 2.110 114 E HA -0.198 4.152 4.350 0.000 0.000 0.193 114 E C 2.360 178.782 176.600 -0.297 0.000 0.988 114 E CA 1.313 57.554 56.400 -0.265 0.000 0.804 114 E CB -0.153 29.452 29.700 -0.158 0.000 0.745 114 E HN 0.513 nan 8.360 nan 0.000 0.458 115 A N 1.216 123.818 122.820 -0.364 0.000 1.858 115 A HA -0.179 4.141 4.320 0.000 0.000 0.216 115 A C 2.190 179.443 177.584 -0.553 0.000 1.190 115 A CA 1.205 53.059 52.037 -0.305 0.000 0.617 115 A CB -0.665 18.202 19.000 -0.222 0.000 0.827 115 A HN 0.257 nan 8.150 nan 0.000 0.443 116 L N -0.410 120.313 121.223 -0.833 0.000 2.042 116 L HA -0.150 4.190 4.340 0.000 0.000 0.210 116 L C 2.043 178.615 176.870 -0.497 0.000 1.076 116 L CA 1.796 56.094 54.840 -0.902 0.000 0.749 116 L CB -0.303 41.200 42.059 -0.927 0.000 0.893 116 L HN 0.338 nan 8.230 nan 0.000 0.432 117 I N -1.116 119.209 120.570 -0.408 0.000 2.406 117 I HA -0.145 4.025 4.170 0.000 0.000 0.249 117 I C 2.472 178.432 176.117 -0.261 0.000 1.122 117 I CA 1.075 62.200 61.300 -0.292 0.000 1.431 117 I CB -1.227 36.615 38.000 -0.262 0.000 1.087 117 I HN 0.239 nan 8.210 nan 0.000 0.424 118 S N 0.253 115.810 115.700 -0.239 0.000 2.383 118 S HA -0.245 4.225 4.470 0.000 0.000 0.229 118 S C 1.667 176.175 174.600 -0.154 0.000 1.030 118 S CA 1.546 59.653 58.200 -0.155 0.000 1.002 118 S CB -0.443 62.701 63.200 -0.093 0.000 0.829 118 S HN 0.639 nan 8.310 nan 0.000 0.467 119 W N 2.587 123.596 121.300 -0.485 0.000 2.380 119 W HA -0.054 4.606 4.660 0.000 0.000 0.317 119 W C 2.373 178.699 176.519 -0.321 0.000 1.196 119 W CA 1.361 58.408 57.345 -0.497 0.000 1.307 119 W CB -0.622 28.142 29.460 -1.161 0.000 1.157 119 W HN 0.068 nan 8.180 nan 0.000 0.483 120 R N -0.172 119.922 120.500 -0.678 0.000 2.117 120 R HA -0.198 4.142 4.340 0.000 0.000 0.243 120 R C 1.657 177.615 176.300 -0.570 0.000 1.143 120 R CA 1.989 57.553 56.100 -0.894 0.000 0.968 120 R CB -0.423 29.603 30.300 -0.456 0.000 0.863 120 R HN 0.160 nan 8.270 nan 0.000 0.444 121 M N 0.742 120.125 119.600 -0.362 0.000 2.494 121 M HA 0.035 4.515 4.480 0.000 0.000 0.232 121 M C 1.642 177.883 176.300 -0.099 0.000 1.137 121 M CA 0.461 55.639 55.300 -0.203 0.000 1.012 121 M CB 0.082 32.583 32.600 -0.164 0.000 1.567 121 M HN 0.129 nan 8.290 nan 0.000 0.486 122 S N -0.169 115.426 115.700 -0.175 0.000 2.382 122 S HA -0.088 4.382 4.470 0.000 0.000 0.228 122 S C 2.095 176.703 174.600 0.013 0.000 1.027 122 S CA 1.365 59.528 58.200 -0.061 0.000 0.991 122 S CB -1.132 62.026 63.200 -0.070 0.000 0.823 122 S HN 0.525 nan 8.310 nan 0.000 0.469 123 G N 0.385 109.165 108.800 -0.034 0.000 2.422 123 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 123 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 123 G C 1.203 176.141 174.900 0.064 0.000 1.146 123 G CA 0.758 45.872 45.100 0.024 0.000 0.769 123 G HN 0.587 nan 8.290 nan 0.000 0.547 124 Y N 0.995 121.251 120.300 -0.074 0.000 2.651 124 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 124 Y C 2.602 178.469 175.900 -0.056 0.000 1.151 124 Y CA 1.584 59.641 58.100 -0.071 0.000 1.362 124 Y CB -0.069 38.322 38.460 -0.116 0.000 0.973 124 Y HN 0.377 nan 8.280 nan 0.000 0.561 125 Q N -0.632 119.128 119.800 -0.065 0.000 1.937 125 Q HA -0.135 4.206 4.340 0.000 0.000 0.198 125 Q C 0.361 176.219 176.000 -0.238 0.000 0.977 125 Q CA 1.242 56.943 55.803 -0.170 0.000 0.836 125 Q CB -0.198 28.504 28.738 -0.059 0.000 0.899 125 Q HN 0.547 nan 8.270 nan 0.000 0.437 126 H N 0.615 119.641 119.070 -0.074 0.000 2.983 126 H HA 0.272 4.828 4.556 0.000 0.000 0.222 126 H C -0.875 174.421 175.328 -0.053 0.000 1.828 126 H CA 0.156 56.171 56.048 -0.055 0.000 1.309 126 H CB -0.189 29.556 29.762 -0.027 0.000 1.644 126 H HN 0.029 nan 8.280 nan 0.000 0.561 127 R N 1.218 121.700 120.500 -0.029 0.000 2.538 127 R HA 0.288 4.628 4.340 0.000 0.000 0.292 127 R C -2.762 173.498 176.300 -0.067 0.000 1.008 127 R CA -2.068 54.018 56.100 -0.023 0.000 0.896 127 R CB 1.540 31.841 30.300 0.003 0.000 1.187 127 R HN 0.164 nan 8.270 nan 0.000 0.440 128 P HA 0.017 nan 4.420 nan 0.000 0.263 128 P C 0.195 177.461 177.300 -0.056 0.000 1.195 128 P CA 0.354 63.428 63.100 -0.043 0.000 0.762 128 P CB 0.596 32.285 31.700 -0.018 0.000 0.799 129 G N 3.717 112.471 108.800 -0.077 0.000 2.357 129 G HA2 -0.298 3.662 3.960 0.000 0.000 0.282 129 G HA3 -0.298 3.662 3.960 0.000 0.000 0.282 129 G C 0.373 175.235 174.900 -0.063 0.000 0.910 129 G CA -0.105 44.951 45.100 -0.072 0.000 1.267 129 G HN 0.818 nan 8.290 nan 0.000 0.476 130 R N 0.840 121.265 120.500 -0.124 0.000 2.638 130 R HA 0.248 4.588 4.340 0.000 0.000 0.268 130 R C -1.814 174.531 176.300 0.077 0.000 1.006 130 R CA -0.630 55.416 56.100 -0.090 0.000 1.088 130 R CB -0.032 29.956 30.300 -0.520 0.000 0.950 130 R HN 0.265 nan 8.270 nan 0.000 0.419 131 P HA 0.092 nan 4.420 nan 0.000 0.277 131 P C -0.919 176.649 177.300 0.446 0.000 1.240 131 P CA -0.474 62.760 63.100 0.222 0.000 0.798 131 P CB 1.384 33.150 31.700 0.109 0.000 0.979 132 S N -0.288 115.586 115.700 0.289 0.000 2.599 132 S HA 0.934 5.404 4.470 0.000 0.000 0.287 132 S C -0.132 174.607 174.600 0.233 0.000 1.105 132 S CA -0.145 58.278 58.200 0.371 0.000 0.899 132 S CB 1.855 65.208 63.200 0.255 0.000 1.100 132 S HN 0.942 nan 8.310 nan 0.000 0.482 133 G N 1.037 110.033 108.800 0.326 0.000 2.352 133 G HA2 0.183 4.143 3.960 0.000 0.000 0.283 133 G HA3 0.183 4.143 3.960 0.000 0.000 0.283 133 G C -2.002 173.076 174.900 0.296 0.000 1.308 133 G CA -1.079 44.136 45.100 0.191 0.000 0.892 133 G HN 0.743 nan 8.290 nan 0.000 0.504 134 N N 0.232 119.054 118.700 0.203 0.000 2.525 134 N HA 0.519 5.259 4.740 0.000 0.000 0.271 134 N C -0.353 175.336 175.510 0.297 0.000 1.194 134 N CA 0.357 53.572 53.050 0.275 0.000 0.964 134 N CB 1.250 39.896 38.487 0.266 0.000 1.126 134 N HN 0.499 nan 8.380 nan 0.000 0.452 135 T N 1.633 116.385 114.554 0.330 0.000 2.797 135 T HA 0.317 4.667 4.350 0.000 0.000 0.279 135 T C -0.247 174.542 174.700 0.148 0.000 0.991 135 T CA -0.517 61.739 62.100 0.261 0.000 0.979 135 T CB 0.997 70.012 68.868 0.246 0.000 0.943 135 T HN 0.189 nan 8.240 nan 0.000 0.444 136 L N 4.004 125.240 121.223 0.021 0.000 2.262 136 L HA 0.742 5.082 4.340 0.000 0.000 0.288 136 L C -0.236 176.585 176.870 -0.081 0.000 1.035 136 L CA -0.728 54.069 54.840 -0.073 0.000 0.820 136 L CB 0.197 42.173 42.059 -0.138 0.000 1.204 136 L HN 0.718 nan 8.230 nan 0.000 0.424 137 A N 5.023 127.735 122.820 -0.179 0.000 2.322 137 A HA 0.731 5.051 4.320 0.000 0.000 0.327 137 A C 0.401 177.941 177.584 -0.075 0.000 1.394 137 A CA -0.072 51.923 52.037 -0.070 0.000 0.921 137 A CB 0.331 19.379 19.000 0.080 0.000 1.153 137 A HN 1.008 nan 8.150 nan 0.000 0.523 138 A N 3.337 126.134 122.820 -0.038 0.000 3.118 138 A HA 0.520 4.841 4.320 0.000 0.000 0.256 138 A C 0.094 177.680 177.584 0.002 0.000 1.667 138 A CA -0.095 51.922 52.037 -0.034 0.000 1.338 138 A CB -1.340 17.633 19.000 -0.045 0.000 1.127 138 A HN 1.268 nan 8.150 nan 0.000 0.634 139 I N -3.620 116.967 120.570 0.027 0.000 3.074 139 I HA 0.717 4.887 4.170 0.000 0.000 0.310 139 I C -3.176 172.980 176.117 0.064 0.000 1.153 139 I CA -3.451 57.876 61.300 0.045 0.000 0.993 139 I CB 0.727 38.764 38.000 0.062 0.000 1.237 139 I HN -0.114 nan 8.210 nan 0.000 0.443 140 P HA 0.258 nan 4.420 nan 0.000 0.268 140 P C -0.200 177.194 177.300 0.156 0.000 1.205 140 P CA -0.015 63.103 63.100 0.030 0.000 0.771 140 P CB 0.505 32.046 31.700 -0.265 0.000 0.858 141 T N -0.366 114.320 114.554 0.220 0.000 1.878 141 T HA 0.575 4.925 4.350 0.000 0.000 0.182 141 T C 1.064 175.934 174.700 0.283 0.000 0.686 141 T CA 0.336 62.584 62.100 0.246 0.000 1.483 141 T CB -0.739 68.264 68.868 0.224 0.000 3.294 141 T HN 0.546 nan 8.240 nan 0.000 0.405 142 G N 2.690 111.609 108.800 0.198 0.000 2.634 142 G HA2 -0.237 3.723 3.960 0.000 0.000 0.309 142 G HA3 -0.237 3.723 3.960 0.000 0.000 0.309 142 G C -1.385 173.565 174.900 0.083 0.000 1.265 142 G CA 0.429 45.611 45.100 0.137 0.000 0.998 142 G HN 0.802 nan 8.290 nan 0.000 0.551 143 P HA 0.090 nan 4.420 nan 0.000 0.242 143 P C 0.087 177.331 177.300 -0.093 0.000 1.197 143 P CA 0.818 63.826 63.100 -0.153 0.000 0.765 143 P CB -0.145 31.387 31.700 -0.280 0.000 0.936 144 H N 0.168 119.358 119.070 0.199 0.000 2.552 144 H HA 0.186 4.742 4.556 0.000 0.000 0.311 144 H C 1.321 176.691 175.328 0.070 0.000 1.071 144 H CA -0.527 55.602 56.048 0.136 0.000 1.307 144 H CB 2.079 31.887 29.762 0.075 0.000 1.416 144 H HN -0.022 nan 8.280 nan 0.000 0.464 145 I N 3.279 123.814 120.570 -0.057 0.000 2.454 145 I HA -0.248 3.922 4.170 0.000 0.000 0.254 145 I C 2.186 178.162 176.117 -0.236 0.000 1.156 145 I CA 0.651 61.626 61.300 -0.542 0.000 1.433 145 I CB 0.162 37.779 38.000 -0.638 0.000 1.082 145 I HN 0.352 nan 8.210 nan 0.000 0.432 146 V N 1.037 120.918 119.914 -0.054 0.000 2.469 146 V HA -0.254 3.866 4.120 0.000 0.000 0.251 146 V C 2.293 178.392 176.094 0.009 0.000 1.064 146 V CA 2.291 64.583 62.300 -0.014 0.000 1.066 146 V CB -0.952 30.884 31.823 0.022 0.000 0.667 146 V HN 0.612 nan 8.190 nan 0.000 0.461 147 G N -0.772 108.063 108.800 0.059 0.000 2.459 147 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 147 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 147 G C 1.797 176.664 174.900 -0.056 0.000 1.183 147 G CA 1.081 46.240 45.100 0.098 0.000 0.776 147 G HN 0.738 nan 8.290 nan 0.000 0.552 148 A N 0.602 123.369 122.820 -0.088 0.000 1.908 148 A HA 0.011 4.332 4.320 0.000 0.000 0.218 148 A C 2.438 179.896 177.584 -0.210 0.000 1.181 148 A CA 1.437 53.383 52.037 -0.153 0.000 0.627 148 A CB -0.385 18.545 19.000 -0.116 0.000 0.818 148 A HN 0.395 nan 8.150 nan 0.000 0.445 149 I N -0.027 120.431 120.570 -0.187 0.000 2.179 149 I HA -0.273 3.897 4.170 0.000 0.000 0.242 149 I C 2.264 178.281 176.117 -0.167 0.000 1.088 149 I CA 1.299 62.495 61.300 -0.174 0.000 1.357 149 I CB -0.428 37.496 38.000 -0.127 0.000 1.051 149 I HN 0.374 nan 8.210 nan 0.000 0.409 150 N N 0.806 119.437 118.700 -0.115 0.000 2.166 150 N HA -0.226 4.514 4.740 0.000 0.000 0.186 150 N C 1.835 177.218 175.510 -0.212 0.000 1.019 150 N CA 1.148 54.166 53.050 -0.054 0.000 0.856 150 N CB -0.156 38.416 38.487 0.142 0.000 0.993 150 N HN 0.366 nan 8.380 nan 0.000 0.426 151 K N 1.446 121.472 120.400 -0.622 0.000 2.032 151 K HA -0.205 4.116 4.320 0.000 0.000 0.209 151 K C 1.894 178.238 176.600 -0.428 0.000 1.048 151 K CA 1.432 57.127 56.287 -0.986 0.000 0.927 151 K CB -0.007 31.868 32.500 -1.041 0.000 0.712 151 K HN -0.056 nan 8.250 nan 0.000 0.441 152 E N 0.875 120.890 120.200 -0.307 0.000 2.077 152 E HA -0.206 4.144 4.350 0.000 0.000 0.193 152 E C 1.996 178.472 176.600 -0.207 0.000 0.989 152 E CA 1.463 57.728 56.400 -0.225 0.000 0.800 152 E CB -0.128 29.444 29.700 -0.214 0.000 0.746 152 E HN 0.300 nan 8.360 nan 0.000 0.452 153 R N -0.167 120.207 120.500 -0.209 0.000 2.083 153 R HA -0.143 4.197 4.340 0.000 0.000 0.237 153 R C 2.204 178.366 176.300 -0.230 0.000 1.137 153 R CA 1.599 57.563 56.100 -0.227 0.000 0.951 153 R CB -0.496 29.676 30.300 -0.213 0.000 0.851 153 R HN 0.239 nan 8.270 nan 0.000 0.434 154 A N 1.267 124.008 122.820 -0.132 0.000 1.908 154 A HA -0.181 4.140 4.320 0.000 0.000 0.218 154 A C 2.068 179.612 177.584 -0.067 0.000 1.181 154 A CA 1.380 53.389 52.037 -0.046 0.000 0.627 154 A CB -0.687 18.440 19.000 0.212 0.000 0.818 154 A HN 0.416 nan 8.150 nan 0.000 0.445 155 L N 0.009 121.181 121.223 -0.086 0.000 2.081 155 L HA -0.195 4.145 4.340 0.000 0.000 0.212 155 L C 2.325 179.148 176.870 -0.078 0.000 1.080 155 L CA 1.990 56.788 54.840 -0.071 0.000 0.754 155 L CB -0.490 41.514 42.059 -0.092 0.000 0.893 155 L HN 0.321 nan 8.230 nan 0.000 0.433 156 R N -0.492 119.928 120.500 -0.133 0.000 2.189 156 R HA 0.023 4.363 4.340 0.000 0.000 0.218 156 R C 2.009 178.221 176.300 -0.146 0.000 1.074 156 R CA 0.903 56.924 56.100 -0.131 0.000 0.991 156 R CB -0.713 29.476 30.300 -0.186 0.000 0.883 156 R HN 0.426 nan 8.270 nan 0.000 0.457 157 L N 0.099 121.174 121.223 -0.247 0.000 2.591 157 L HA 0.188 4.528 4.340 0.000 0.000 0.228 157 L C 0.756 177.653 176.870 0.046 0.000 1.133 157 L CA 0.413 55.078 54.840 -0.292 0.000 0.880 157 L CB -0.079 41.565 42.059 -0.691 0.000 1.033 157 L HN 0.343 nan 8.230 nan 0.000 0.450 158 G N 0.134 108.966 108.800 0.055 0.000 2.171 158 G HA2 -0.117 3.843 3.960 0.000 0.000 0.238 158 G HA3 -0.117 3.843 3.960 0.000 0.000 0.238 158 G C 0.219 175.189 174.900 0.118 0.000 1.039 158 G CA -0.043 45.117 45.100 0.098 0.000 0.759 158 G HN 0.599 nan 8.290 nan 0.000 0.501 159 G N -1.511 107.360 108.800 0.118 0.000 2.731 159 G HA2 0.744 4.704 3.960 0.000 0.000 0.309 159 G HA3 0.744 4.704 3.960 0.000 0.000 0.309 159 G C -0.425 174.554 174.900 0.130 0.000 1.273 159 G CA -0.599 44.586 45.100 0.141 0.000 0.798 159 G HN 0.414 nan 8.290 nan 0.000 0.509 160 M N 0.088 119.786 119.600 0.164 0.000 2.573 160 M HA 0.489 4.969 4.480 0.000 0.000 0.309 160 M C -1.165 175.244 176.300 0.181 0.000 1.202 160 M CA -0.610 54.748 55.300 0.097 0.000 0.975 160 M CB 2.399 34.962 32.600 -0.060 0.000 1.600 160 M HN 0.378 nan 8.290 nan 0.000 0.479 161 F N 2.030 121.935 119.950 -0.075 0.000 2.371 161 F HA 0.499 5.026 4.527 0.000 0.000 0.363 161 F C -1.536 174.205 175.800 -0.098 0.000 1.122 161 F CA -0.621 57.371 58.000 -0.012 0.000 1.129 161 F CB 0.262 39.239 39.000 -0.038 0.000 1.173 161 F HN 0.231 nan 8.300 nan 0.000 0.489 162 F N 3.687 123.354 119.950 -0.471 0.000 2.422 162 F HA 0.611 5.139 4.527 0.000 0.000 0.333 162 F C 0.336 175.718 175.800 -0.696 0.000 1.095 162 F CA -0.414 57.331 58.000 -0.425 0.000 1.038 162 F CB 1.765 40.628 39.000 -0.227 0.000 1.156 162 F HN 0.499 nan 8.300 nan 0.000 0.483 163 S N 2.532 118.066 115.700 -0.276 0.000 2.740 163 S HA 0.926 5.396 4.470 0.000 0.000 0.300 163 S C -0.737 173.814 174.600 -0.081 0.000 1.147 163 S CA -0.879 57.170 58.200 -0.253 0.000 0.871 163 S CB 2.132 65.216 63.200 -0.192 0.000 1.173 163 S HN 0.639 nan 8.310 nan 0.000 0.510 164 I N -2.378 118.160 120.570 -0.054 0.000 3.174 164 I HA 0.640 4.810 4.170 0.000 0.000 0.313 164 I C -1.737 174.379 176.117 -0.001 0.000 1.155 164 I CA -1.039 60.236 61.300 -0.041 0.000 0.977 164 I CB 1.818 39.768 38.000 -0.083 0.000 1.248 164 I HN 0.338 nan 8.210 nan 0.000 0.453 165 D N 3.455 123.856 120.400 0.002 0.000 2.312 165 D HA 0.547 5.187 4.640 0.000 0.000 0.252 165 D C -0.777 175.577 176.300 0.090 0.000 1.150 165 D CA 0.504 54.543 54.000 0.066 0.000 0.870 165 D CB 2.055 42.917 40.800 0.103 0.000 1.153 165 D HN 0.599 nan 8.370 nan 0.000 0.457 166 I N 1.557 122.221 120.570 0.157 0.000 2.627 166 I HA 0.100 4.270 4.170 0.000 0.000 0.288 166 I C -1.776 174.492 176.117 0.252 0.000 1.202 166 I CA -0.597 60.844 61.300 0.236 0.000 1.050 166 I CB 2.098 40.178 38.000 0.133 0.000 1.264 166 I HN 0.010 nan 8.210 nan 0.000 0.429 167 D N 9.728 130.339 120.400 0.351 0.000 2.485 167 D HA 0.362 5.002 4.640 0.000 0.000 0.229 167 D C -1.800 174.591 176.300 0.152 0.000 1.101 167 D CA -2.300 51.827 54.000 0.212 0.000 0.906 167 D CB 1.612 42.508 40.800 0.160 0.000 1.019 167 D HN 0.321 nan 8.370 nan 0.000 0.516 168 P HA -0.097 nan 4.420 nan 0.000 0.220 168 P C 1.185 178.508 177.300 0.037 0.000 1.148 168 P CA 0.570 63.681 63.100 0.019 0.000 0.803 168 P CB 0.652 32.272 31.700 -0.133 0.000 0.782 169 R N -1.131 119.424 120.500 0.092 0.000 2.090 169 R HA -0.065 4.275 4.340 0.000 0.000 0.228 169 R C 2.488 178.839 176.300 0.084 0.000 1.110 169 R CA 1.183 57.337 56.100 0.090 0.000 0.973 169 R CB -0.839 29.535 30.300 0.123 0.000 0.869 169 R HN 0.322 nan 8.270 nan 0.000 0.440 170 W N 1.303 122.534 121.300 -0.114 0.000 2.358 170 W HA -0.203 4.457 4.660 0.000 0.000 0.303 170 W C 1.416 177.793 176.519 -0.236 0.000 1.208 170 W CA 1.364 58.589 57.345 -0.200 0.000 1.274 170 W CB -0.053 29.210 29.460 -0.329 0.000 1.138 170 W HN -0.114 nan 8.180 nan 0.000 0.515 171 V N 1.663 121.443 119.914 -0.224 0.000 2.261 171 V HA -0.343 3.777 4.120 0.000 0.000 0.246 171 V C 2.377 178.337 176.094 -0.223 0.000 1.047 171 V CA 2.569 64.715 62.300 -0.256 0.000 1.015 171 V CB -1.091 30.703 31.823 -0.049 0.000 0.642 171 V HN 0.072 nan 8.190 nan 0.000 0.446 172 K N -0.124 120.200 120.400 -0.126 0.000 2.044 172 K HA -0.240 4.080 4.320 0.000 0.000 0.210 172 K C 2.397 178.908 176.600 -0.148 0.000 1.049 172 K CA 1.959 58.185 56.287 -0.101 0.000 0.927 172 K CB -0.358 32.114 32.500 -0.046 0.000 0.713 172 K HN 0.290 nan 8.250 nan 0.000 0.443 173 R N 0.615 121.008 120.500 -0.178 0.000 2.105 173 R HA -0.142 4.198 4.340 0.000 0.000 0.239 173 R C 2.025 178.126 176.300 -0.332 0.000 1.135 173 R CA 1.894 57.867 56.100 -0.213 0.000 0.967 173 R CB -0.084 30.112 30.300 -0.174 0.000 0.861 173 R HN 0.082 nan 8.270 nan 0.000 0.442 174 S N 0.899 116.292 115.700 -0.512 0.000 2.357 174 S HA -0.103 4.367 4.470 0.000 0.000 0.221 174 S C 1.787 176.217 174.600 -0.283 0.000 1.031 174 S CA 1.324 59.206 58.200 -0.531 0.000 0.982 174 S CB -0.153 62.599 63.200 -0.747 0.000 0.853 174 S HN 0.411 nan 8.310 nan 0.000 0.458 175 L N 1.282 122.378 121.223 -0.213 0.000 2.217 175 L HA 0.194 4.534 4.340 0.000 0.000 0.211 175 L C 2.116 178.925 176.870 -0.101 0.000 1.107 175 L CA 1.630 56.396 54.840 -0.124 0.000 0.783 175 L CB -1.353 40.655 42.059 -0.084 0.000 0.919 175 L HN 0.248 nan 8.230 nan 0.000 0.442 176 S N 0.021 115.654 115.700 -0.112 0.000 2.419 176 S HA -0.162 4.308 4.470 0.000 0.000 0.233 176 S C 1.677 176.229 174.600 -0.082 0.000 1.016 176 S CA 1.220 59.369 58.200 -0.084 0.000 0.974 176 S CB -0.477 62.676 63.200 -0.078 0.000 0.786 176 S HN 0.713 nan 8.310 nan 0.000 0.492 177 E N -0.039 120.096 120.200 -0.109 0.000 2.465 177 E HA 0.241 4.591 4.350 0.000 0.000 0.191 177 E C 1.143 177.699 176.600 -0.074 0.000 1.053 177 E CA 0.182 56.528 56.400 -0.091 0.000 0.869 177 E CB -0.166 29.464 29.700 -0.116 0.000 0.977 177 E HN 0.667 nan 8.360 nan 0.000 0.483 178 G N 2.782 111.540 108.800 -0.070 0.000 2.187 178 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 178 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 178 G C 0.049 174.918 174.900 -0.052 0.000 1.000 178 G CA 0.642 45.711 45.100 -0.052 0.000 0.718 178 G HN 0.331 nan 8.290 nan 0.000 0.519 179 D N 0.854 121.208 120.400 -0.077 0.000 2.522 179 D HA 0.416 5.056 4.640 0.000 0.000 0.218 179 D C 1.883 178.148 176.300 -0.058 0.000 1.149 179 D CA 0.417 54.375 54.000 -0.070 0.000 0.981 179 D CB -0.145 40.591 40.800 -0.107 0.000 1.041 179 D HN 0.257 nan 8.370 nan 0.000 0.518 180 T N -0.600 113.939 114.554 -0.026 0.000 3.081 180 T HA 0.136 4.486 4.350 0.000 0.000 0.255 180 T C 1.868 176.582 174.700 0.023 0.000 1.113 180 T CA 0.381 62.478 62.100 -0.005 0.000 1.082 180 T CB 0.265 69.133 68.868 0.000 0.000 0.939 180 T HN 0.224 nan 8.240 nan 0.000 0.506 181 A N 2.096 124.930 122.820 0.024 0.000 1.898 181 A HA -0.042 4.278 4.320 0.000 0.000 0.216 181 A C 2.543 180.173 177.584 0.077 0.000 1.181 181 A CA 1.880 53.945 52.037 0.047 0.000 0.620 181 A CB -1.373 17.650 19.000 0.038 0.000 0.819 181 A HN 0.466 nan 8.150 nan 0.000 0.442 182 T N -0.375 114.217 114.554 0.064 0.000 2.821 182 T HA -0.083 4.267 4.350 0.000 0.000 0.267 182 T C 1.885 176.671 174.700 0.143 0.000 1.046 182 T CA 1.438 63.605 62.100 0.112 0.000 1.139 182 T CB -0.338 68.555 68.868 0.043 0.000 0.871 182 T HN 0.150 nan 8.240 nan 0.000 0.454 183 V N 1.647 121.599 119.914 0.062 0.000 2.343 183 V HA -0.190 3.930 4.120 0.000 0.000 0.247 183 V C 2.607 178.801 176.094 0.166 0.000 1.051 183 V CA 1.837 64.189 62.300 0.088 0.000 1.036 183 V CB -0.611 31.224 31.823 0.020 0.000 0.654 183 V HN 0.383 nan 8.190 nan 0.000 0.451 184 R N 0.223 120.814 120.500 0.151 0.000 2.070 184 R HA -0.191 4.149 4.340 0.000 0.000 0.233 184 R C 2.491 178.969 176.300 0.298 0.000 1.137 184 R CA 1.915 58.141 56.100 0.209 0.000 0.945 184 R CB -0.310 30.088 30.300 0.164 0.000 0.845 184 R HN 0.379 nan 8.270 nan 0.000 0.430 185 K N -0.595 119.945 120.400 0.235 0.000 2.063 185 K HA -0.233 4.087 4.320 0.000 0.000 0.208 185 K C 2.088 178.854 176.600 0.276 0.000 1.048 185 K CA 1.838 58.263 56.287 0.231 0.000 0.928 185 K CB -0.307 32.306 32.500 0.189 0.000 0.713 185 K HN 0.242 nan 8.250 nan 0.000 0.442 186 Y N 1.398 121.825 120.300 0.212 0.000 2.200 186 Y HA -0.193 4.358 4.550 0.000 0.000 0.290 186 Y C 2.328 178.364 175.900 0.227 0.000 1.137 186 Y CA 1.764 60.020 58.100 0.261 0.000 1.163 186 Y CB -0.354 38.291 38.460 0.309 0.000 0.988 186 Y HN 0.028 nan 8.280 nan 0.000 0.518 187 T N -0.777 113.892 114.554 0.191 0.000 2.720 187 T HA -0.248 4.102 4.350 0.000 0.000 0.268 187 T C 1.333 175.946 174.700 -0.145 0.000 1.037 187 T CA 2.225 64.324 62.100 -0.001 0.000 1.144 187 T CB -0.454 68.383 68.868 -0.052 0.000 0.864 187 T HN 0.507 nan 8.240 nan 0.000 0.444 188 H N -0.836 118.252 119.070 0.030 0.000 2.462 188 H HA 0.021 4.577 4.556 0.000 0.000 0.292 188 H C 2.124 177.444 175.328 -0.014 0.000 1.049 188 H CA 1.355 57.408 56.048 0.009 0.000 1.334 188 H CB -0.173 29.607 29.762 0.029 0.000 1.404 188 H HN 0.483 nan 8.280 nan 0.000 0.544 189 H N 0.715 119.759 119.070 -0.043 0.000 2.352 189 H HA -0.108 4.448 4.556 0.000 0.000 0.299 189 H C 1.830 177.042 175.328 -0.194 0.000 1.097 189 H CA 1.617 57.577 56.048 -0.146 0.000 1.311 189 H CB -0.350 29.249 29.762 -0.272 0.000 1.377 189 H HN 0.275 nan 8.280 nan 0.000 0.504 190 L N -0.545 120.416 121.223 -0.436 0.000 2.056 190 L HA -0.132 4.208 4.340 0.000 0.000 0.207 190 L C 2.599 179.329 176.870 -0.233 0.000 1.078 190 L CA 1.098 55.709 54.840 -0.382 0.000 0.749 190 L CB -0.546 41.375 42.059 -0.230 0.000 0.901 190 L HN 0.210 nan 8.230 nan 0.000 0.433 191 V N -0.094 119.723 119.914 -0.162 0.000 2.343 191 V HA -0.289 3.831 4.120 0.000 0.000 0.247 191 V C 2.176 178.222 176.094 -0.079 0.000 1.051 191 V CA 1.904 64.143 62.300 -0.102 0.000 1.036 191 V CB -0.558 31.218 31.823 -0.078 0.000 0.654 191 V HN 0.414 nan 8.190 nan 0.000 0.451 192 D N -0.254 120.104 120.400 -0.070 0.000 2.104 192 D HA -0.194 4.446 4.640 0.000 0.000 0.194 192 D C 2.374 178.620 176.300 -0.090 0.000 0.994 192 D CA 1.409 55.378 54.000 -0.052 0.000 0.830 192 D CB -0.248 40.539 40.800 -0.022 0.000 0.959 192 D HN 0.540 nan 8.370 nan 0.000 0.452 193 Q N 0.067 119.771 119.800 -0.160 0.000 2.079 193 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 193 Q C 2.434 178.365 176.000 -0.116 0.000 0.974 193 Q CA 0.826 56.539 55.803 -0.150 0.000 0.840 193 Q CB -0.001 28.602 28.738 -0.223 0.000 0.898 193 Q HN 0.150 nan 8.270 nan 0.000 0.430 194 V N 1.239 121.080 119.914 -0.121 0.000 2.287 194 V HA -0.339 3.782 4.120 0.000 0.000 0.248 194 V C 2.394 178.431 176.094 -0.095 0.000 1.053 194 V CA 2.285 64.523 62.300 -0.104 0.000 1.027 194 V CB -0.761 31.006 31.823 -0.093 0.000 0.646 194 V HN 0.444 nan 8.190 nan 0.000 0.447 195 Q N 0.233 119.987 119.800 -0.077 0.000 2.096 195 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 195 Q C 2.141 178.099 176.000 -0.070 0.000 0.982 195 Q CA 2.241 58.006 55.803 -0.063 0.000 0.850 195 Q CB -0.189 28.525 28.738 -0.040 0.000 0.901 195 Q HN 0.648 nan 8.270 nan 0.000 0.422 196 N N -0.297 118.363 118.700 -0.066 0.000 2.069 196 N HA -0.126 4.614 4.740 0.000 0.000 0.191 196 N C 1.753 177.215 175.510 -0.081 0.000 1.031 196 N CA 2.038 55.052 53.050 -0.059 0.000 0.852 196 N CB -0.699 37.761 38.487 -0.044 0.000 1.018 196 N HN 0.297 nan 8.380 nan 0.000 0.423 197 T N 1.995 116.485 114.554 -0.106 0.000 2.777 197 T HA 0.035 4.385 4.350 0.000 0.000 0.266 197 T C 2.147 176.709 174.700 -0.230 0.000 1.040 197 T CA 0.510 62.504 62.100 -0.176 0.000 1.141 197 T CB -0.257 68.493 68.868 -0.195 0.000 0.868 197 T HN 0.128 nan 8.240 nan 0.000 0.444 198 L N 0.374 121.487 121.223 -0.184 0.000 2.042 198 L HA -0.128 4.212 4.340 0.000 0.000 0.210 198 L C 2.640 179.426 176.870 -0.140 0.000 1.076 198 L CA 1.036 55.774 54.840 -0.170 0.000 0.749 198 L CB -0.506 41.478 42.059 -0.124 0.000 0.893 198 L HN 0.285 nan 8.230 nan 0.000 0.432 199 M N -1.164 118.371 119.600 -0.107 0.000 2.288 199 M HA -0.067 4.413 4.480 0.000 0.000 0.266 199 M C 1.680 177.931 176.300 -0.081 0.000 1.072 199 M CA 1.317 56.569 55.300 -0.081 0.000 1.132 199 M CB -1.102 31.463 32.600 -0.058 0.000 1.386 199 M HN 0.231 nan 8.290 nan 0.000 0.432 200 N N -0.297 118.348 118.700 -0.092 0.000 2.405 200 N HA 0.054 4.794 4.740 0.000 0.000 0.175 200 N C 0.264 175.723 175.510 -0.084 0.000 1.051 200 N CA 0.460 53.468 53.050 -0.070 0.000 0.899 200 N CB 0.614 39.073 38.487 -0.047 0.000 1.000 200 N HN 0.326 nan 8.380 nan 0.000 0.451 201 Q N 0.053 119.758 119.800 -0.158 0.000 2.433 201 Q HA 0.190 4.530 4.340 0.000 0.000 0.279 201 Q C -1.344 174.518 176.000 -0.230 0.000 1.105 201 Q CA -0.576 55.107 55.803 -0.199 0.000 0.815 201 Q CB 1.924 30.444 28.738 -0.364 0.000 1.403 201 Q HN -0.039 nan 8.270 nan 0.000 0.435 202 D N 1.743 122.040 120.400 -0.172 0.000 2.393 202 D HA 0.204 4.844 4.640 0.000 0.000 0.232 202 D C -0.707 175.477 176.300 -0.194 0.000 1.192 202 D CA -0.191 53.720 54.000 -0.149 0.000 0.882 202 D CB 0.178 40.929 40.800 -0.081 0.000 1.038 202 D HN 0.219 nan 8.370 nan 0.000 0.499 203 I N 4.305 124.734 120.570 -0.235 0.000 2.315 203 I HA 0.233 4.403 4.170 0.000 0.000 0.291 203 I C 1.376 177.353 176.117 -0.233 0.000 1.006 203 I CA -0.462 60.695 61.300 -0.239 0.000 1.265 203 I CB 1.460 39.296 38.000 -0.272 0.000 1.387 203 I HN 0.377 nan 8.210 nan 0.000 0.475 204 R N 4.662 124.992 120.500 -0.283 0.000 2.175 204 R HA 0.256 4.596 4.340 0.000 0.000 0.202 204 R C -0.550 175.250 176.300 -0.832 0.000 1.018 204 R CA 0.959 56.691 56.100 -0.614 0.000 1.029 204 R CB 0.302 30.092 30.300 -0.850 0.000 0.959 204 R HN 0.398 nan 8.270 nan 0.000 0.480 205 F N -0.071 119.831 119.950 -0.080 0.000 2.529 205 F HA 0.437 4.964 4.527 0.000 0.000 0.320 205 F C -0.826 174.916 175.800 -0.096 0.000 1.118 205 F CA -1.349 56.597 58.000 -0.091 0.000 0.915 205 F CB 1.798 40.752 39.000 -0.078 0.000 1.161 205 F HN -0.253 nan 8.300 nan 0.000 0.445 206 L N 3.726 124.975 121.223 0.043 0.000 2.365 206 L HA 0.875 5.215 4.340 0.000 0.000 0.273 206 L C -1.450 175.419 176.870 -0.002 0.000 1.000 206 L CA -0.697 54.135 54.840 -0.013 0.000 0.819 206 L CB 2.001 44.017 42.059 -0.072 0.000 1.284 206 L HN 0.398 nan 8.230 nan 0.000 0.418 207 V N 4.567 124.485 119.914 0.007 0.000 2.444 207 V HA 0.798 4.918 4.120 0.000 0.000 0.294 207 V C -0.002 176.101 176.094 0.014 0.000 1.022 207 V CA -0.116 62.197 62.300 0.020 0.000 0.850 207 V CB 1.148 32.998 31.823 0.046 0.000 0.992 207 V HN 0.972 nan 8.190 nan 0.000 0.426 208 T N 2.637 117.206 114.554 0.024 0.000 2.612 208 T HA 0.666 5.016 4.350 0.000 0.000 0.296 208 T C -0.665 174.063 174.700 0.047 0.000 1.148 208 T CA 0.369 62.484 62.100 0.024 0.000 1.077 208 T CB 2.022 70.894 68.868 0.006 0.000 1.591 208 T HN 0.863 nan 8.240 nan 0.000 0.479 209 T N -0.197 114.383 114.554 0.044 0.000 2.907 209 T HA 0.615 4.965 4.350 0.000 0.000 0.292 209 T C -2.288 172.445 174.700 0.056 0.000 1.043 209 T CA -1.662 60.471 62.100 0.056 0.000 1.003 209 T CB 1.448 70.345 68.868 0.049 0.000 1.084 209 T HN 0.272 nan 8.240 nan 0.000 0.483 210 P HA -0.042 nan 4.420 nan 0.000 0.216 210 P C -1.571 175.751 177.300 0.037 0.000 1.157 210 P CA 1.485 64.622 63.100 0.061 0.000 0.880 210 P CB -1.183 30.553 31.700 0.060 0.000 0.791 211 P HA -0.085 nan 4.420 nan 0.000 0.218 211 P C 1.570 178.852 177.300 -0.030 0.000 1.149 211 P CA 0.991 64.092 63.100 0.000 0.000 0.817 211 P CB -0.368 31.333 31.700 0.003 0.000 0.785 212 V N -0.414 119.486 119.914 -0.024 0.000 2.323 212 V HA -0.172 3.948 4.120 0.000 0.000 0.244 212 V C 2.351 178.429 176.094 -0.027 0.000 1.041 212 V CA 1.333 63.603 62.300 -0.050 0.000 1.025 212 V CB -1.226 30.574 31.823 -0.038 0.000 0.656 212 V HN 0.039 nan 8.190 nan 0.000 0.451 213 L N 0.464 121.694 121.223 0.011 0.000 2.042 213 L HA -0.169 4.172 4.340 0.000 0.000 0.210 213 L C 2.515 179.409 176.870 0.040 0.000 1.076 213 L CA 2.071 56.935 54.840 0.039 0.000 0.749 213 L CB -0.769 41.342 42.059 0.086 0.000 0.893 213 L HN 0.185 nan 8.230 nan 0.000 0.432 214 R N -0.504 120.016 120.500 0.033 0.000 2.096 214 R HA -0.180 4.160 4.340 0.000 0.000 0.240 214 R C 2.148 178.464 176.300 0.028 0.000 1.139 214 R CA 1.906 58.025 56.100 0.033 0.000 0.952 214 R CB -0.131 30.181 30.300 0.021 0.000 0.854 214 R HN 0.469 nan 8.270 nan 0.000 0.436 215 E N -0.031 120.169 120.200 0.000 0.000 2.112 215 E HA -0.136 4.214 4.350 0.000 0.000 0.190 215 E C 1.962 178.580 176.600 0.031 0.000 0.979 215 E CA 0.497 56.907 56.400 0.016 0.000 0.814 215 E CB -0.233 29.414 29.700 -0.089 0.000 0.762 215 E HN 0.215 nan 8.360 nan 0.000 0.460 216 L N 1.006 122.234 121.223 0.009 0.000 2.043 216 L HA -0.154 4.187 4.340 0.000 0.000 0.212 216 L C 2.344 179.231 176.870 0.029 0.000 1.075 216 L CA 1.408 56.256 54.840 0.013 0.000 0.752 216 L CB -0.969 41.091 42.059 0.002 0.000 0.891 216 L HN 0.117 nan 8.230 nan 0.000 0.432 217 L N -1.153 120.095 121.223 0.042 0.000 2.456 217 L HA -0.176 4.164 4.340 0.000 0.000 0.224 217 L C 1.781 178.681 176.870 0.050 0.000 1.148 217 L CA 0.712 55.584 54.840 0.053 0.000 0.825 217 L CB -0.442 41.662 42.059 0.075 0.000 0.937 217 L HN 0.239 nan 8.230 nan 0.000 0.450 218 K N 0.299 120.729 120.400 0.049 0.000 2.417 218 K HA 0.133 4.453 4.320 0.000 0.000 0.196 218 K C 0.056 176.680 176.600 0.039 0.000 1.023 218 K CA 0.058 56.373 56.287 0.048 0.000 1.122 218 K CB 0.302 32.837 32.500 0.058 0.000 0.850 218 K HN 0.220 nan 8.250 nan 0.000 0.521 219 R N 0.810 121.330 120.500 0.034 0.000 2.310 219 R HA 0.147 4.487 4.340 0.000 0.000 0.316 219 R C -2.186 174.123 176.300 0.015 0.000 1.004 219 R CA -1.907 54.207 56.100 0.023 0.000 0.900 219 R CB 1.012 31.325 30.300 0.021 0.000 1.152 219 R HN -0.115 nan 8.270 nan 0.000 0.513 220 P HA -0.298 nan 4.420 nan 0.000 0.216 220 P C 0.966 178.267 177.300 0.002 0.000 1.154 220 P CA 1.447 64.553 63.100 0.009 0.000 0.865 220 P CB 0.284 31.988 31.700 0.007 0.000 0.789 221 E N -0.511 119.688 120.200 -0.002 0.000 2.106 221 E HA -0.114 4.236 4.350 0.000 0.000 0.192 221 E C 1.669 178.260 176.600 -0.016 0.000 0.984 221 E CA 1.215 57.608 56.400 -0.010 0.000 0.806 221 E CB -1.038 28.654 29.700 -0.012 0.000 0.750 221 E HN 0.027 nan 8.360 nan 0.000 0.458 222 V N 1.312 121.218 119.914 -0.013 0.000 2.379 222 V HA -0.200 3.920 4.120 0.000 0.000 0.245 222 V C 2.524 178.609 176.094 -0.015 0.000 1.044 222 V CA 1.284 63.573 62.300 -0.019 0.000 1.036 222 V CB -0.151 31.663 31.823 -0.015 0.000 0.664 222 V HN 0.201 nan 8.190 nan 0.000 0.453 223 V N 0.182 120.095 119.914 -0.001 0.000 2.252 223 V HA -0.327 3.793 4.120 0.000 0.000 0.249 223 V C 2.372 178.462 176.094 -0.006 0.000 1.056 223 V CA 2.340 64.643 62.300 0.005 0.000 1.022 223 V CB -0.649 31.184 31.823 0.017 0.000 0.641 223 V HN 0.444 nan 8.190 nan 0.000 0.445 224 L N -0.604 120.612 121.223 -0.011 0.000 2.046 224 L HA -0.247 4.093 4.340 0.000 0.000 0.208 224 L C 2.664 179.517 176.870 -0.029 0.000 1.077 224 L CA 1.874 56.703 54.840 -0.018 0.000 0.747 224 L CB -0.617 41.433 42.059 -0.016 0.000 0.896 224 L HN 0.367 nan 8.230 nan 0.000 0.432 225 Q N 0.253 120.032 119.800 -0.035 0.000 2.061 225 Q HA -0.223 4.118 4.340 0.000 0.000 0.204 225 Q C 2.215 178.178 176.000 -0.061 0.000 0.984 225 Q CA 1.972 57.744 55.803 -0.051 0.000 0.846 225 Q CB -0.209 28.494 28.738 -0.058 0.000 0.902 225 Q HN 0.382 nan 8.270 nan 0.000 0.421 226 M N -0.217 119.352 119.600 -0.053 0.000 2.080 226 M HA -0.200 4.280 4.480 0.000 0.000 0.260 226 M C 2.133 178.401 176.300 -0.054 0.000 1.068 226 M CA 1.838 57.103 55.300 -0.059 0.000 1.109 226 M CB -0.323 32.255 32.600 -0.037 0.000 1.342 226 M HN 0.097 nan 8.290 nan 0.000 0.405 227 K N -0.129 120.252 120.400 -0.032 0.000 2.113 227 K HA -0.254 4.066 4.320 0.000 0.000 0.208 227 K C 2.123 178.697 176.600 -0.044 0.000 1.047 227 K CA 1.591 57.861 56.287 -0.028 0.000 0.928 227 K CB -0.195 32.294 32.500 -0.019 0.000 0.716 227 K HN 0.173 nan 8.250 nan 0.000 0.446 228 Q N 0.290 120.059 119.800 -0.051 0.000 2.137 228 Q HA -0.073 4.268 4.340 0.000 0.000 0.198 228 Q C 1.859 177.812 176.000 -0.078 0.000 0.960 228 Q CA 1.919 57.688 55.803 -0.057 0.000 0.847 228 Q CB 0.192 28.899 28.738 -0.052 0.000 0.915 228 Q HN 0.279 nan 8.270 nan 0.000 0.448 229 S N -1.830 113.811 115.700 -0.098 0.000 2.564 229 S HA 0.251 4.721 4.470 0.000 0.000 0.231 229 S C 0.448 174.939 174.600 -0.182 0.000 1.067 229 S CA -0.462 57.659 58.200 -0.132 0.000 0.908 229 S CB 0.065 63.185 63.200 -0.133 0.000 0.809 229 S HN 0.218 nan 8.310 nan 0.000 0.491 230 L N 2.402 123.522 121.223 -0.171 0.000 2.313 230 L HA 0.517 4.857 4.340 0.000 0.000 0.282 230 L C 1.372 178.105 176.870 -0.228 0.000 1.092 230 L CA -0.164 54.543 54.840 -0.222 0.000 0.831 230 L CB 1.306 43.252 42.059 -0.189 0.000 1.159 230 L HN 0.396 nan 8.230 nan 0.000 0.442 231 A N 3.759 126.383 122.820 -0.326 0.000 1.975 231 A HA 0.089 4.409 4.320 0.000 0.000 0.215 231 A C 0.690 178.186 177.584 -0.146 0.000 1.170 231 A CA 0.787 52.683 52.037 -0.236 0.000 0.656 231 A CB 0.228 19.042 19.000 -0.309 0.000 0.821 231 A HN 0.772 nan 8.150 nan 0.000 0.449 232 Q N -1.111 118.596 119.800 -0.155 0.000 2.309 232 Q HA 0.636 4.976 4.340 0.000 0.000 0.273 232 Q C -1.795 174.098 176.000 -0.179 0.000 1.040 232 Q CA -0.294 55.457 55.803 -0.086 0.000 0.834 232 Q CB 2.430 31.283 28.738 0.193 0.000 1.345 232 Q HN 0.350 nan 8.270 nan 0.000 0.414 233 I N 1.404 121.738 120.570 -0.393 0.000 2.433 233 I HA 0.413 4.583 4.170 0.000 0.000 0.292 233 I C -0.589 175.410 176.117 -0.197 0.000 1.001 233 I CA -0.492 60.591 61.300 -0.361 0.000 1.119 233 I CB 2.254 39.861 38.000 -0.654 0.000 1.289 233 I HN 0.495 nan 8.210 nan 0.000 0.438 234 T N 7.108 121.626 114.554 -0.060 0.000 2.779 234 T HA 0.582 4.932 4.350 0.000 0.000 0.280 234 T C -0.325 174.407 174.700 0.053 0.000 0.987 234 T CA -0.464 61.644 62.100 0.013 0.000 0.966 234 T CB 1.011 69.891 68.868 0.020 0.000 0.933 234 T HN 0.252 nan 8.240 nan 0.000 0.442 235 L N 2.710 123.995 121.223 0.104 0.000 2.307 235 L HA 0.741 5.081 4.340 0.000 0.000 0.284 235 L C 0.854 177.810 176.870 0.143 0.000 1.023 235 L CA -0.657 54.257 54.840 0.124 0.000 0.810 235 L CB 1.530 43.684 42.059 0.158 0.000 1.231 235 L HN 0.758 nan 8.230 nan 0.000 0.423 236 G N 0.707 109.582 108.800 0.125 0.000 2.597 236 G HA2 0.757 4.717 3.960 0.000 0.000 0.317 236 G HA3 0.757 4.717 3.960 0.000 0.000 0.317 236 G C -0.260 174.719 174.900 0.132 0.000 1.230 236 G CA -0.301 44.882 45.100 0.138 0.000 0.996 236 G HN 0.943 nan 8.290 nan 0.000 0.490 237 G N -1.609 107.275 108.800 0.140 0.000 2.710 237 G HA2 0.254 4.214 3.960 0.000 0.000 0.668 237 G HA3 0.254 4.214 3.960 0.000 0.000 0.668 237 G C 0.482 175.468 174.900 0.145 0.000 1.320 237 G CA 0.694 45.869 45.100 0.125 0.000 0.860 237 G HN 1.862 nan 8.290 nan 0.000 0.538 238 T N -3.170 111.449 114.554 0.108 0.000 3.215 238 T HA 0.573 4.923 4.350 0.000 0.000 0.271 238 T C 0.444 175.173 174.700 0.049 0.000 1.012 238 T CA 0.742 62.883 62.100 0.070 0.000 0.899 238 T CB 0.411 69.314 68.868 0.058 0.000 1.089 238 T HN 0.578 nan 8.240 nan 0.000 0.552 239 E N 1.055 121.292 120.200 0.061 0.000 3.846 239 E HA 0.335 4.685 4.350 0.000 0.000 0.216 239 E C -1.141 175.492 176.600 0.055 0.000 1.092 239 E CA -0.476 55.953 56.400 0.047 0.000 1.370 239 E CB 0.419 30.142 29.700 0.038 0.000 1.227 239 E HN 0.228 nan 8.360 nan 0.000 0.442 240 L N 1.658 122.921 121.223 0.068 0.000 2.350 240 L HA 0.270 4.611 4.340 0.000 0.000 0.275 240 L C 0.177 177.076 176.870 0.049 0.000 1.099 240 L CA -0.126 54.758 54.840 0.073 0.000 0.808 240 L CB 0.727 42.847 42.059 0.103 0.000 1.149 240 L HN 0.162 nan 8.230 nan 0.000 0.442 241 N N 2.714 121.438 118.700 0.039 0.000 2.518 241 N HA 0.081 4.821 4.740 0.000 0.000 0.254 241 N C 0.588 176.108 175.510 0.017 0.000 0.979 241 N CA -0.434 52.629 53.050 0.023 0.000 0.930 241 N CB 1.139 39.634 38.487 0.014 0.000 1.152 241 N HN 0.554 nan 8.380 nan 0.000 0.505 242 L N 3.974 125.206 121.223 0.014 0.000 2.093 242 L HA -0.004 4.336 4.340 0.000 0.000 0.208 242 L C 1.277 178.144 176.870 -0.004 0.000 1.085 242 L CA 1.866 56.709 54.840 0.004 0.000 0.755 242 L CB -0.341 41.720 42.059 0.004 0.000 0.904 242 L HN 0.478 nan 8.230 nan 0.000 0.435 243 D N -0.244 120.157 120.400 0.002 0.000 2.104 243 D HA -0.249 4.391 4.640 0.000 0.000 0.194 243 D C 2.040 178.354 176.300 0.024 0.000 0.994 243 D CA 1.577 55.583 54.000 0.009 0.000 0.830 243 D CB -0.048 40.752 40.800 0.000 0.000 0.959 243 D HN 0.575 nan 8.370 nan 0.000 0.452 244 E N 0.284 120.489 120.200 0.009 0.000 2.058 244 E HA -0.171 4.179 4.350 0.000 0.000 0.194 244 E C 2.325 178.935 176.600 0.017 0.000 0.997 244 E CA 0.841 57.253 56.400 0.021 0.000 0.801 244 E CB -0.139 29.564 29.700 0.005 0.000 0.746 244 E HN 0.249 nan 8.360 nan 0.000 0.450 245 I N 0.690 121.238 120.570 -0.036 0.000 2.226 245 I HA -0.284 3.886 4.170 0.000 0.000 0.245 245 I C 2.501 178.463 176.117 -0.257 0.000 1.100 245 I CA 1.275 62.483 61.300 -0.155 0.000 1.374 245 I CB -0.238 37.708 38.000 -0.091 0.000 1.057 245 I HN 0.071 nan 8.210 nan 0.000 0.413 246 K N 0.233 120.558 120.400 -0.125 0.000 2.097 246 K HA -0.188 4.132 4.320 0.000 0.000 0.205 246 K C 2.098 178.633 176.600 -0.109 0.000 1.050 246 K CA 1.473 57.685 56.287 -0.126 0.000 0.938 246 K CB -0.272 32.200 32.500 -0.048 0.000 0.718 246 K HN 0.162 nan 8.250 nan 0.000 0.442 247 F N 1.772 121.634 119.950 -0.147 0.000 2.102 247 F HA -0.192 4.335 4.527 0.000 0.000 0.298 247 F C 1.836 177.547 175.800 -0.149 0.000 1.105 247 F CA 1.385 59.315 58.000 -0.117 0.000 1.239 247 F CB -0.096 38.856 39.000 -0.079 0.000 0.991 247 F HN -0.112 nan 8.300 nan 0.000 0.474 248 I N 0.322 120.837 120.570 -0.093 0.000 2.163 248 I HA -0.329 3.841 4.170 0.000 0.000 0.243 248 I C 2.693 178.586 176.117 -0.373 0.000 1.085 248 I CA 1.297 62.477 61.300 -0.200 0.000 1.347 248 I CB -0.989 36.920 38.000 -0.151 0.000 1.044 248 I HN 0.240 nan 8.210 nan 0.000 0.408 249 A N 0.535 122.988 122.820 -0.612 0.000 1.972 249 A HA -0.206 4.114 4.320 0.000 0.000 0.219 249 A C 2.472 179.928 177.584 -0.213 0.000 1.169 249 A CA 2.293 54.048 52.037 -0.470 0.000 0.635 249 A CB -0.636 18.049 19.000 -0.525 0.000 0.810 249 A HN 0.548 nan 8.150 nan 0.000 0.446 250 S N -1.384 114.156 115.700 -0.267 0.000 2.441 250 S HA 0.030 4.500 4.470 0.000 0.000 0.224 250 S C 1.523 175.960 174.600 -0.272 0.000 1.043 250 S CA 0.813 58.881 58.200 -0.220 0.000 0.948 250 S CB -0.088 62.997 63.200 -0.191 0.000 0.810 250 S HN 0.414 nan 8.310 nan 0.000 0.504 251 E N 1.115 121.033 120.200 -0.470 0.000 2.216 251 E HA 0.360 4.710 4.350 0.000 0.000 0.192 251 E C 1.808 178.237 176.600 -0.284 0.000 0.973 251 E CA 0.507 56.614 56.400 -0.488 0.000 0.851 251 E CB -0.059 29.038 29.700 -1.004 0.000 0.804 251 E HN 0.599 nan 8.360 nan 0.000 0.477 252 I N -0.569 119.861 120.570 -0.232 0.000 3.443 252 I HA 0.063 4.233 4.170 0.000 0.000 0.277 252 I C 0.655 176.763 176.117 -0.016 0.000 1.169 252 I CA 0.259 61.511 61.300 -0.080 0.000 1.419 252 I CB 0.601 38.590 38.000 -0.018 0.000 1.331 252 I HN -0.160 nan 8.210 nan 0.000 0.458 253 L N 3.268 124.506 121.223 0.024 0.000 2.709 253 L HA 0.291 4.631 4.340 0.000 0.000 0.236 253 L C -1.696 175.235 176.870 0.102 0.000 1.266 253 L CA -1.037 53.865 54.840 0.102 0.000 0.987 253 L CB 0.399 42.607 42.059 0.249 0.000 1.306 253 L HN -0.030 nan 8.230 nan 0.000 0.467 254 P HA -0.110 nan 4.420 nan 0.000 0.226 254 P C 0.277 177.595 177.300 0.031 0.000 1.153 254 P CA 1.039 64.143 63.100 0.006 0.000 0.777 254 P CB 0.455 32.138 31.700 -0.029 0.000 0.794 255 D N -1.122 119.297 120.400 0.032 0.000 2.402 255 D HA 0.071 4.711 4.640 0.000 0.000 0.216 255 D C -0.009 176.301 176.300 0.017 0.000 1.128 255 D CA -0.028 53.982 54.000 0.017 0.000 0.833 255 D CB 0.055 40.850 40.800 -0.008 0.000 0.971 255 D HN 0.117 nan 8.370 nan 0.000 0.503 256 C N 1.448 120.784 119.300 0.061 0.000 2.351 256 C HA 0.350 4.810 4.460 0.000 0.000 0.326 256 C C 0.160 175.184 174.990 0.058 0.000 1.272 256 C CA -0.575 58.438 59.018 -0.009 0.000 1.650 256 C CB 0.557 28.244 27.740 -0.088 0.000 2.257 256 C HN 0.129 nan 8.230 nan 0.000 0.505 257 E N 3.336 123.517 120.200 -0.031 0.000 2.283 257 E HA 0.403 4.753 4.350 0.000 0.000 0.278 257 E C -1.314 175.245 176.600 -0.068 0.000 1.027 257 E CA 0.055 56.488 56.400 0.054 0.000 0.843 257 E CB 1.007 30.735 29.700 0.047 0.000 1.062 257 E HN 0.547 nan 8.360 nan 0.000 0.401 258 F N 1.221 121.178 119.950 0.011 0.000 2.495 258 F HA 0.343 4.870 4.527 0.000 0.000 0.327 258 F C 0.512 176.313 175.800 0.002 0.000 1.103 258 F CA -0.489 57.518 58.000 0.011 0.000 0.949 258 F CB 1.899 40.904 39.000 0.007 0.000 1.142 258 F HN 0.376 nan 8.300 nan 0.000 0.457 259 S N 1.615 117.399 115.700 0.140 0.000 2.671 259 S HA 0.968 5.438 4.470 0.000 0.000 0.277 259 S C -1.326 173.326 174.600 0.086 0.000 1.165 259 S CA -0.768 57.478 58.200 0.077 0.000 0.822 259 S CB 1.723 64.937 63.200 0.024 0.000 1.150 259 S HN 0.955 nan 8.310 nan 0.000 0.479 260 A N 0.473 123.324 122.820 0.051 0.000 2.380 260 A HA 0.902 5.222 4.320 0.000 0.000 0.315 260 A C -0.360 177.369 177.584 0.241 0.000 1.101 260 A CA -0.715 51.406 52.037 0.139 0.000 0.771 260 A CB 1.700 20.781 19.000 0.136 0.000 1.287 260 A HN 1.313 nan 8.150 nan 0.000 0.436 261 S N -0.092 115.804 115.700 0.327 0.000 2.532 261 S HA 0.583 5.053 4.470 0.000 0.000 0.299 261 S C -1.843 172.999 174.600 0.403 0.000 1.105 261 S CA -0.314 58.089 58.200 0.338 0.000 1.018 261 S CB 0.892 64.203 63.200 0.186 0.000 1.021 261 S HN 0.927 nan 8.310 nan 0.000 0.483 262 Y N 3.689 124.125 120.300 0.226 0.000 2.345 262 Y HA 0.621 5.171 4.550 0.000 0.000 0.331 262 Y C 0.221 176.173 175.900 0.086 0.000 0.959 262 Y CA -0.902 57.206 58.100 0.015 0.000 1.204 262 Y CB 0.904 39.124 38.460 -0.400 0.000 1.135 262 Y HN 0.752 nan 8.280 nan 0.000 0.477 263 G N 3.004 111.637 108.800 -0.279 0.000 2.355 263 G HA2 0.376 4.336 3.960 0.000 0.000 0.276 263 G HA3 0.376 4.336 3.960 0.000 0.000 0.276 263 G C -0.682 173.941 174.900 -0.462 0.000 1.198 263 G CA -0.558 44.397 45.100 -0.241 0.000 0.876 263 G HN 0.643 nan 8.290 nan 0.000 0.478 264 S N 2.049 117.612 115.700 -0.229 0.000 2.078 264 S HA 0.170 4.640 4.470 0.000 0.000 0.168 264 S C 1.648 176.225 174.600 -0.039 0.000 1.542 264 S CA -0.546 57.573 58.200 -0.137 0.000 1.223 264 S CB 0.787 63.998 63.200 0.019 0.000 1.152 264 S HN 0.663 nan 8.310 nan 0.000 0.452 265 T N 1.937 116.450 114.554 -0.068 0.000 2.680 265 T HA -0.162 4.188 4.350 0.000 0.000 0.268 265 T C 2.045 176.683 174.700 -0.103 0.000 1.033 265 T CA 2.095 64.157 62.100 -0.062 0.000 1.152 265 T CB -0.191 68.645 68.868 -0.053 0.000 0.859 265 T HN 0.501 nan 8.240 nan 0.000 0.452 266 S N 0.776 116.412 115.700 -0.108 0.000 2.419 266 S HA 0.037 4.507 4.470 0.000 0.000 0.233 266 S C 1.988 176.496 174.600 -0.154 0.000 1.016 266 S CA 0.920 59.012 58.200 -0.180 0.000 0.974 266 S CB -0.173 62.976 63.200 -0.086 0.000 0.786 266 S HN 0.614 nan 8.310 nan 0.000 0.492 267 A N 0.175 122.992 122.820 -0.005 0.000 2.503 267 A HA 0.564 4.884 4.320 0.000 0.000 0.263 267 A C 0.718 178.394 177.584 0.153 0.000 1.258 267 A CA -0.386 51.736 52.037 0.142 0.000 0.936 267 A CB -0.358 18.757 19.000 0.191 0.000 1.070 267 A HN 0.385 nan 8.150 nan 0.000 0.522 268 L N -2.254 118.985 121.223 0.026 0.000 3.843 268 L HA -0.253 4.087 4.340 0.000 0.000 0.411 268 L C 0.659 177.782 176.870 0.421 0.000 1.205 268 L CA 0.267 55.170 54.840 0.104 0.000 0.945 268 L CB -2.158 39.811 42.059 -0.151 0.000 1.929 268 L HN 0.587 nan 8.230 nan 0.000 0.934 269 G N -0.849 108.124 108.800 0.288 0.000 2.721 269 G HA2 0.771 4.731 3.960 0.000 0.000 0.296 269 G HA3 0.771 4.731 3.960 0.000 0.000 0.296 269 G C -0.946 174.049 174.900 0.159 0.000 1.383 269 G CA 0.006 45.289 45.100 0.304 0.000 0.788 269 G HN 0.451 nan 8.290 nan 0.000 0.500 270 V N -2.652 117.371 119.914 0.182 0.000 2.962 270 V HA 0.923 5.043 4.120 0.000 0.000 0.313 270 V C -0.313 175.994 176.094 0.355 0.000 1.099 270 V CA -0.834 61.580 62.300 0.191 0.000 0.971 270 V CB 1.561 33.469 31.823 0.142 0.000 1.028 270 V HN 0.801 nan 8.190 nan 0.000 0.430 271 S N 2.288 118.241 115.700 0.421 0.000 2.501 271 S HA 0.773 5.243 4.470 0.000 0.000 0.301 271 S C -0.356 174.581 174.600 0.561 0.000 1.096 271 S CA -0.956 57.611 58.200 0.612 0.000 1.063 271 S CB 1.558 65.189 63.200 0.719 0.000 1.042 271 S HN 1.065 nan 8.310 nan 0.000 0.494 272 R N 0.275 121.064 120.500 0.483 0.000 2.532 272 R HA 0.722 5.062 4.340 0.000 0.000 0.295 272 R C -0.025 176.399 176.300 0.206 0.000 0.968 272 R CA -0.671 55.584 56.100 0.258 0.000 0.916 272 R CB 0.890 31.188 30.300 -0.003 0.000 1.124 272 R HN 0.556 nan 8.270 nan 0.000 0.463 273 S N 3.216 118.911 115.700 -0.008 0.000 2.652 273 S HA 0.353 4.823 4.470 0.000 0.000 0.270 273 S C 0.409 174.934 174.600 -0.125 0.000 1.243 273 S CA -1.001 57.023 58.200 -0.294 0.000 0.999 273 S CB 0.598 63.441 63.200 -0.595 0.000 0.973 273 S HN 0.508 nan 8.310 nan 0.000 0.544 274 L N 1.153 122.304 121.223 -0.120 0.000 2.473 274 L HA 0.219 4.559 4.340 0.000 0.000 0.268 274 L C 0.499 177.339 176.870 -0.051 0.000 1.215 274 L CA -0.837 53.968 54.840 -0.060 0.000 0.823 274 L CB -0.062 41.972 42.059 -0.041 0.000 1.099 274 L HN 0.621 nan 8.230 nan 0.000 0.483 275 L N 2.402 123.616 121.223 -0.016 0.000 2.615 275 L HA -0.038 4.302 4.340 0.000 0.000 0.284 275 L C -0.075 176.804 176.870 0.015 0.000 1.237 275 L CA 0.984 55.834 54.840 0.015 0.000 0.905 275 L CB -0.054 42.021 42.059 0.026 0.000 1.149 275 L HN 0.247 nan 8.230 nan 0.000 0.499 276 I N 4.690 125.287 120.570 0.046 0.000 2.312 276 I HA 0.250 4.421 4.170 0.000 0.000 0.291 276 I C 0.602 176.733 176.117 0.023 0.000 1.031 276 I CA -0.079 61.237 61.300 0.026 0.000 1.293 276 I CB 0.752 38.771 38.000 0.033 0.000 1.403 276 I HN 0.755 nan 8.210 nan 0.000 0.484 277 T N 0.583 115.136 114.554 -0.002 0.000 2.910 277 T HA 0.247 4.597 4.350 0.000 0.000 0.287 277 T C 1.077 175.761 174.700 -0.026 0.000 1.050 277 T CA -0.172 61.922 62.100 -0.009 0.000 1.011 277 T CB 1.566 70.433 68.868 -0.000 0.000 1.195 277 T HN 0.522 nan 8.240 nan 0.000 0.540 278 S N -0.572 115.111 115.700 -0.029 0.000 2.469 278 S HA -0.057 4.413 4.470 0.000 0.000 0.238 278 S C 1.107 175.696 174.600 -0.018 0.000 0.998 278 S CA 0.902 59.083 58.200 -0.031 0.000 0.957 278 S CB -0.676 62.505 63.200 -0.032 0.000 0.764 278 S HN 0.811 nan 8.310 nan 0.000 0.514 279 E N 1.089 121.281 120.200 -0.014 0.000 2.476 279 E HA 0.228 4.578 4.350 0.000 0.000 0.196 279 E C -0.447 176.148 176.600 -0.009 0.000 1.029 279 E CA -0.281 56.113 56.400 -0.009 0.000 0.896 279 E CB 0.533 30.229 29.700 -0.007 0.000 1.012 279 E HN 0.357 nan 8.360 nan 0.000 0.475 280 S N 1.722 117.414 115.700 -0.013 0.000 2.531 280 S HA 0.064 4.534 4.470 0.000 0.000 0.279 280 S C 0.877 175.470 174.600 -0.011 0.000 1.305 280 S CA -0.096 58.096 58.200 -0.014 0.000 1.058 280 S CB 0.849 64.037 63.200 -0.020 0.000 0.899 280 S HN 0.191 nan 8.310 nan 0.000 0.493 281 Q N 1.147 120.942 119.800 -0.008 0.000 2.280 281 Q HA 0.251 4.591 4.340 0.000 0.000 0.244 281 Q C -0.070 175.930 176.000 -0.001 0.000 0.847 281 Q CA 0.503 56.304 55.803 -0.003 0.000 0.945 281 Q CB 0.609 29.347 28.738 0.000 0.000 1.115 281 Q HN 0.691 nan 8.270 nan 0.000 0.513 282 Q N -0.117 119.680 119.800 -0.005 0.000 2.456 282 Q HA 0.522 4.862 4.340 0.000 0.000 0.283 282 Q C -1.141 174.845 176.000 -0.023 0.000 1.084 282 Q CA -0.678 55.124 55.803 -0.002 0.000 0.801 282 Q CB 3.162 31.904 28.738 0.006 0.000 1.434 282 Q HN -0.138 nan 8.270 nan 0.000 0.419 283 V N 2.705 122.606 119.914 -0.021 0.000 2.364 283 V HA 0.408 4.528 4.120 0.000 0.000 0.272 283 V C -0.367 175.631 176.094 -0.160 0.000 1.036 283 V CA -0.248 61.984 62.300 -0.114 0.000 0.880 283 V CB 0.570 32.343 31.823 -0.083 0.000 0.991 283 V HN 0.552 nan 8.190 nan 0.000 0.460 284 I N 5.820 126.240 120.570 -0.249 0.000 2.389 284 I HA 0.464 4.634 4.170 0.000 0.000 0.288 284 I C -1.041 174.971 176.117 -0.176 0.000 0.999 284 I CA -0.550 60.686 61.300 -0.107 0.000 1.129 284 I CB 1.422 39.407 38.000 -0.026 0.000 1.288 284 I HN 0.475 nan 8.210 nan 0.000 0.444 285 Y N 3.872 124.218 120.300 0.077 0.000 2.377 285 Y HA 0.452 5.002 4.550 0.000 0.000 0.339 285 Y C -0.076 175.963 175.900 0.232 0.000 1.011 285 Y CA -0.951 57.240 58.100 0.151 0.000 1.093 285 Y CB 1.186 39.732 38.460 0.143 0.000 1.201 285 Y HN 0.428 nan 8.280 nan 0.000 0.455 286 D N 0.902 121.579 120.400 0.461 0.000 2.252 286 D HA 0.396 5.036 4.640 0.000 0.000 0.245 286 D C -0.548 176.147 176.300 0.658 0.000 1.009 286 D CA -0.346 53.952 54.000 0.496 0.000 0.870 286 D CB 2.135 43.197 40.800 0.436 0.000 1.251 286 D HN 0.539 nan 8.370 nan 0.000 0.460 287 S N 0.217 116.219 115.700 0.503 0.000 2.718 287 S HA 0.425 4.895 4.470 0.000 0.000 0.300 287 S C -0.198 174.245 174.600 -0.262 0.000 1.117 287 S CA -0.754 57.582 58.200 0.227 0.000 1.002 287 S CB 1.178 64.394 63.200 0.027 0.000 1.092 287 S HN 0.300 nan 8.310 nan 0.000 0.542 288 F N 3.321 122.617 119.950 -1.090 0.000 2.661 288 F HA 0.414 4.941 4.527 0.000 0.000 0.356 288 F C 0.684 176.096 175.800 -0.647 0.000 1.244 288 F CA -1.204 55.842 58.000 -1.590 0.000 1.290 288 F CB -0.978 37.184 39.000 -1.397 0.000 1.677 288 F HN 0.699 nan 8.300 nan 0.000 0.649 289 S N 5.272 120.665 115.700 -0.512 0.000 2.565 289 S HA 0.326 4.796 4.470 0.000 0.000 0.276 289 S C -1.312 172.873 174.600 -0.693 0.000 1.326 289 S CA -1.082 56.833 58.200 -0.476 0.000 1.045 289 S CB 0.931 63.983 63.200 -0.246 0.000 0.918 289 S HN 0.451 nan 8.310 nan 0.000 0.505 290 P HA 0.156 nan 4.420 nan 0.000 0.255 290 P C 0.727 177.581 177.300 -0.744 0.000 1.248 290 P CA 0.235 62.827 63.100 -0.847 0.000 0.807 290 P CB -0.082 30.887 31.700 -1.217 0.000 1.150 291 F N 0.731 120.305 119.950 -0.626 0.000 2.146 291 F HA 0.034 4.561 4.527 0.000 0.000 0.298 291 F C 1.617 177.237 175.800 -0.300 0.000 1.096 291 F CA 0.896 58.683 58.000 -0.355 0.000 1.275 291 F CB -0.461 38.353 39.000 -0.309 0.000 1.008 291 F HN -0.220 nan 8.300 nan 0.000 0.480 292 I N 0.640 121.158 120.570 -0.086 0.000 2.436 292 I HA 0.329 4.499 4.170 0.000 0.000 0.289 292 I C -0.569 175.401 176.117 -0.244 0.000 1.010 292 I CA -0.573 60.661 61.300 -0.109 0.000 1.098 292 I CB 1.695 39.678 38.000 -0.028 0.000 1.266 292 I HN -0.090 nan 8.210 nan 0.000 0.434 293 T N 1.689 116.099 114.554 -0.240 0.000 2.916 293 T HA 0.587 4.937 4.350 0.000 0.000 0.298 293 T C -1.029 173.557 174.700 -0.190 0.000 1.031 293 T CA -0.765 61.217 62.100 -0.196 0.000 0.993 293 T CB 1.346 70.182 68.868 -0.052 0.000 1.045 293 T HN 0.189 nan 8.240 nan 0.000 0.454 294 Y N 1.037 121.412 120.300 0.126 0.000 2.361 294 Y HA 0.686 5.236 4.550 0.000 0.000 0.332 294 Y C 0.234 176.206 175.900 0.119 0.000 1.101 294 Y CA -0.839 57.342 58.100 0.134 0.000 1.137 294 Y CB 1.539 40.090 38.460 0.152 0.000 1.207 294 Y HN 0.755 nan 8.280 nan 0.000 0.463 295 D N 0.710 121.282 120.400 0.286 0.000 2.457 295 D HA 0.605 5.245 4.640 0.000 0.000 0.240 295 D C -1.617 174.780 176.300 0.161 0.000 1.041 295 D CA -0.462 53.650 54.000 0.188 0.000 0.861 295 D CB 2.089 42.972 40.800 0.138 0.000 1.394 295 D HN 0.235 nan 8.370 nan 0.000 0.473 296 V N 3.475 123.455 119.914 0.110 0.000 2.376 296 V HA 0.471 4.591 4.120 0.000 0.000 0.287 296 V C 0.156 176.280 176.094 0.050 0.000 1.015 296 V CA -0.762 61.582 62.300 0.075 0.000 0.834 296 V CB 1.149 33.010 31.823 0.062 0.000 1.001 296 V HN 0.484 nan 8.190 nan 0.000 0.428 297 V N 1.151 121.093 119.914 0.048 0.000 3.046 297 V HA 0.715 4.835 4.120 0.000 0.000 0.316 297 V C -0.343 175.767 176.094 0.027 0.000 1.104 297 V CA -0.897 61.425 62.300 0.036 0.000 1.006 297 V CB 2.100 33.949 31.823 0.045 0.000 1.058 297 V HN 0.742 nan 8.190 nan 0.000 0.440 298 D N 1.217 121.629 120.400 0.019 0.000 2.382 298 D HA 0.280 4.920 4.640 0.000 0.000 0.245 298 D C 1.254 177.567 176.300 0.020 0.000 1.120 298 D CA 0.673 54.683 54.000 0.016 0.000 0.890 298 D CB 1.615 42.421 40.800 0.010 0.000 1.201 298 D HN 0.691 nan 8.370 nan 0.000 0.433 299 S N 2.194 117.905 115.700 0.018 0.000 2.399 299 S HA -0.122 4.348 4.470 0.000 0.000 0.231 299 S C 1.594 176.205 174.600 0.018 0.000 1.022 299 S CA 0.716 58.927 58.200 0.019 0.000 0.983 299 S CB -0.127 63.083 63.200 0.016 0.000 0.803 299 S HN 0.521 nan 8.310 nan 0.000 0.480 300 I N 1.179 121.758 120.570 0.015 0.000 2.947 300 I HA -0.008 4.162 4.170 0.000 0.000 0.263 300 I C 2.731 178.857 176.117 0.014 0.000 1.130 300 I CA 1.244 62.552 61.300 0.013 0.000 1.448 300 I CB -0.610 37.396 38.000 0.010 0.000 1.222 300 I HN 0.347 nan 8.210 nan 0.000 0.453 301 T N -0.988 113.574 114.554 0.013 0.000 2.978 301 T HA 0.253 4.603 4.350 0.000 0.000 0.262 301 T C 1.490 176.200 174.700 0.016 0.000 1.063 301 T CA 0.702 62.809 62.100 0.012 0.000 1.140 301 T CB 0.041 68.913 68.868 0.007 0.000 0.886 301 T HN 0.478 nan 8.240 nan 0.000 0.470 302 A N -0.122 122.710 122.820 0.020 0.000 3.080 302 A HA -0.119 4.202 4.320 0.000 0.000 0.254 302 A C 0.285 177.884 177.584 0.024 0.000 1.277 302 A CA 0.716 52.769 52.037 0.028 0.000 1.065 302 A CB -2.186 16.834 19.000 0.034 0.000 1.160 302 A HN 0.619 nan 8.150 nan 0.000 0.886 303 Q N 0.750 120.558 119.800 0.014 0.000 2.235 303 Q HA 0.457 4.797 4.340 0.000 0.000 0.250 303 Q C 0.260 176.262 176.000 0.003 0.000 0.909 303 Q CA 0.207 56.014 55.803 0.006 0.000 0.910 303 Q CB 0.661 29.397 28.738 -0.003 0.000 1.223 303 Q HN 0.496 nan 8.270 nan 0.000 0.432 304 T N 1.647 116.199 114.554 -0.002 0.000 2.866 304 T HA 0.119 4.469 4.350 0.000 0.000 0.293 304 T C 0.901 175.579 174.700 -0.037 0.000 1.005 304 T CA -0.208 61.883 62.100 -0.014 0.000 1.162 304 T CB -0.189 68.660 68.868 -0.030 0.000 0.968 304 T HN 0.456 nan 8.240 nan 0.000 0.530 305 V N 1.313 121.209 119.914 -0.030 0.000 3.546 305 V HA 0.398 4.519 4.120 0.000 0.000 0.296 305 V C 0.499 176.542 176.094 -0.085 0.000 1.082 305 V CA -0.935 61.344 62.300 -0.035 0.000 1.086 305 V CB 0.526 32.346 31.823 -0.006 0.000 1.174 305 V HN 0.641 nan 8.190 nan 0.000 0.464 306 E N -0.086 120.076 120.200 -0.064 0.000 2.343 306 E HA 0.284 4.634 4.350 0.000 0.000 0.269 306 E C -0.825 175.757 176.600 -0.030 0.000 1.047 306 E CA -0.366 55.978 56.400 -0.093 0.000 0.874 306 E CB 0.501 30.182 29.700 -0.031 0.000 1.033 306 E HN 0.692 nan 8.360 nan 0.000 0.409 307 Y N 0.494 120.811 120.300 0.029 0.000 2.810 307 Y HA 0.119 4.669 4.550 0.000 0.000 0.332 307 Y C 1.808 177.723 175.900 0.025 0.000 1.243 307 Y CA 1.623 59.742 58.100 0.031 0.000 1.537 307 Y CB -0.112 38.368 38.460 0.033 0.000 1.265 307 Y HN 0.808 nan 8.280 nan 0.000 0.572 308 G N 1.787 110.705 108.800 0.198 0.000 2.234 308 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 308 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 308 G C 0.084 175.029 174.900 0.074 0.000 0.997 308 G CA -0.033 45.132 45.100 0.109 0.000 0.623 308 G HN 0.549 nan 8.290 nan 0.000 0.514 309 E N 0.260 120.501 120.200 0.069 0.000 2.277 309 E HA 0.513 4.863 4.350 0.000 0.000 0.274 309 E C 0.364 176.986 176.600 0.036 0.000 1.022 309 E CA -0.849 55.576 56.400 0.041 0.000 0.853 309 E CB 1.212 30.928 29.700 0.026 0.000 1.086 309 E HN 0.318 nan 8.360 nan 0.000 0.397 310 R N 1.067 121.581 120.500 0.023 0.000 2.340 310 R HA 0.411 4.751 4.340 0.000 0.000 0.300 310 R C -0.393 175.915 176.300 0.012 0.000 1.069 310 R CA 0.060 56.169 56.100 0.014 0.000 0.984 310 R CB 0.554 30.859 30.300 0.008 0.000 1.003 310 R HN 0.611 nan 8.270 nan 0.000 0.459 311 G N 2.298 111.104 108.800 0.010 0.000 2.708 311 G HA2 0.184 4.144 3.960 0.000 0.000 0.289 311 G HA3 0.184 4.144 3.960 0.000 0.000 0.289 311 G C -1.378 173.530 174.900 0.012 0.000 1.416 311 G CA -0.948 44.160 45.100 0.014 0.000 0.829 311 G HN 0.579 nan 8.290 nan 0.000 0.480 312 N N -0.330 118.384 118.700 0.022 0.000 2.458 312 N HA 0.241 4.981 4.740 0.000 0.000 0.258 312 N C 0.329 175.867 175.510 0.046 0.000 1.219 312 N CA -0.148 52.921 53.050 0.032 0.000 0.902 312 N CB 1.527 40.038 38.487 0.040 0.000 1.076 312 N HN 0.222 nan 8.380 nan 0.000 0.455 313 V N 3.697 123.641 119.914 0.049 0.000 2.583 313 V HA 0.272 4.393 4.120 0.000 0.000 0.287 313 V C 0.485 176.664 176.094 0.141 0.000 1.051 313 V CA -0.145 62.204 62.300 0.082 0.000 1.010 313 V CB 0.530 32.394 31.823 0.067 0.000 0.988 313 V HN 0.442 nan 8.190 nan 0.000 0.478 314 I N 5.131 125.818 120.570 0.195 0.000 2.499 314 I HA 0.451 4.621 4.170 0.000 0.000 0.288 314 I C -0.565 175.717 176.117 0.274 0.000 1.048 314 I CA -0.441 60.978 61.300 0.199 0.000 1.062 314 I CB 1.844 39.936 38.000 0.153 0.000 1.238 314 I HN 0.370 nan 8.210 nan 0.000 0.426 315 V N 6.009 126.068 119.914 0.242 0.000 2.680 315 V HA 0.738 4.858 4.120 0.000 0.000 0.309 315 V C -0.320 175.856 176.094 0.137 0.000 1.052 315 V CA -0.133 62.294 62.300 0.212 0.000 0.908 315 V CB 2.353 34.327 31.823 0.251 0.000 1.001 315 V HN 0.920 nan 8.190 nan 0.000 0.431 316 T N 2.394 117.002 114.554 0.090 0.000 2.848 316 T HA 0.540 4.890 4.350 0.000 0.000 0.285 316 T C -0.968 173.811 174.700 0.132 0.000 0.995 316 T CA -0.476 61.696 62.100 0.120 0.000 0.970 316 T CB 1.000 69.947 68.868 0.131 0.000 0.976 316 T HN 0.926 nan 8.240 nan 0.000 0.441 317 H N 3.237 122.376 119.070 0.116 0.000 2.488 317 H HA 0.721 5.277 4.556 0.000 0.000 0.322 317 H C -1.068 174.371 175.328 0.185 0.000 1.078 317 H CA -0.886 55.239 56.048 0.129 0.000 1.260 317 H CB 0.936 30.787 29.762 0.147 0.000 1.425 317 H HN 0.681 nan 8.280 nan 0.000 0.471 318 L N 5.285 126.410 121.223 -0.163 0.000 2.476 318 L HA 0.462 4.802 4.340 0.000 0.000 0.269 318 L C -1.283 175.560 176.870 -0.045 0.000 0.965 318 L CA -0.166 54.682 54.840 0.013 0.000 0.845 318 L CB 1.336 43.419 42.059 0.039 0.000 1.259 318 L HN 0.933 nan 8.230 nan 0.000 0.403 319 S N 2.818 118.566 115.700 0.081 0.000 2.636 319 S HA 0.559 5.029 4.470 0.000 0.000 0.268 319 S C -2.703 171.899 174.600 0.003 0.000 1.159 319 S CA -0.944 57.377 58.200 0.203 0.000 0.815 319 S CB 1.803 65.289 63.200 0.478 0.000 1.130 319 S HN 0.317 nan 8.310 nan 0.000 0.471 320 P HA -0.028 nan 4.420 nan 0.000 0.219 320 P C 0.744 177.721 177.300 -0.538 0.000 1.146 320 P CA 1.293 63.781 63.100 -1.020 0.000 0.808 320 P CB -0.058 30.660 31.700 -1.637 0.000 0.779 321 W N -0.950 120.391 121.300 0.069 0.000 2.737 321 W HA 0.515 5.175 4.660 0.000 0.000 0.262 321 W C 0.718 177.362 176.519 0.208 0.000 1.282 321 W CA 0.319 57.705 57.345 0.067 0.000 1.386 321 W CB -0.020 29.471 29.460 0.052 0.000 1.099 321 W HN -0.123 nan 8.180 nan 0.000 0.621 322 A N -0.395 122.721 122.820 0.495 0.000 2.586 322 A HA 0.583 4.903 4.320 0.000 0.000 0.290 322 A C -2.250 175.471 177.584 0.229 0.000 1.086 322 A CA -0.503 51.718 52.037 0.306 0.000 0.665 322 A CB 1.361 20.369 19.000 0.013 0.000 1.279 322 A HN -0.052 nan 8.150 nan 0.000 0.423 323 F N 0.899 120.566 119.950 -0.470 0.000 2.730 323 F HA 0.710 5.238 4.527 0.000 0.000 0.335 323 F C -2.247 173.285 175.800 -0.446 0.000 1.212 323 F CA -1.273 56.383 58.000 -0.573 0.000 1.016 323 F CB 1.369 39.555 39.000 -1.357 0.000 1.290 323 F HN 0.415 nan 8.300 nan 0.000 0.495 324 Y N 6.830 127.014 120.300 -0.194 0.000 2.609 324 Y HA 0.394 4.944 4.550 0.000 0.000 0.350 324 Y C -2.624 173.123 175.900 -0.256 0.000 1.050 324 Y CA -2.678 55.304 58.100 -0.196 0.000 1.290 324 Y CB 1.049 39.488 38.460 -0.034 0.000 1.094 324 Y HN 0.329 nan 8.280 nan 0.000 0.583 325 P HA 0.187 nan 4.420 nan 0.000 0.284 325 P C -0.219 177.118 177.300 0.061 0.000 1.253 325 P CA -0.327 62.669 63.100 -0.174 0.000 0.800 325 P CB 1.151 32.630 31.700 -0.368 0.000 0.961 326 R N -0.338 120.237 120.500 0.124 0.000 3.322 326 R HA -0.100 4.241 4.340 0.000 0.000 0.253 326 R C -0.469 175.915 176.300 0.140 0.000 0.987 326 R CA 0.273 56.462 56.100 0.149 0.000 0.666 326 R CB -3.055 27.351 30.300 0.177 0.000 1.072 326 R HN 0.347 nan 8.270 nan 0.000 0.447 327 V N 0.740 120.732 119.914 0.129 0.000 2.521 327 V HA 0.308 4.428 4.120 0.000 0.000 0.286 327 V C 1.419 177.583 176.094 0.117 0.000 1.034 327 V CA 0.015 62.383 62.300 0.113 0.000 1.045 327 V CB 1.435 33.309 31.823 0.085 0.000 0.974 327 V HN 0.444 nan 8.190 nan 0.000 0.480 328 A N 5.449 128.331 122.820 0.104 0.000 2.410 328 A HA 0.345 4.665 4.320 0.000 0.000 0.292 328 A C 0.480 178.116 177.584 0.085 0.000 1.232 328 A CA -0.391 51.703 52.037 0.095 0.000 0.893 328 A CB -0.255 18.794 19.000 0.082 0.000 1.131 328 A HN 0.803 nan 8.150 nan 0.000 0.530 329 E N 1.523 121.784 120.200 0.102 0.000 2.345 329 E HA 0.188 4.538 4.350 0.000 0.000 0.259 329 E C 0.133 176.782 176.600 0.081 0.000 1.117 329 E CA -0.321 56.139 56.400 0.100 0.000 0.913 329 E CB 0.809 30.601 29.700 0.153 0.000 1.057 329 E HN 0.589 nan 8.360 nan 0.000 0.432 330 R N 1.135 121.678 120.500 0.073 0.000 2.721 330 R HA 0.137 4.477 4.340 0.000 0.000 0.296 330 R C -0.649 175.684 176.300 0.055 0.000 1.174 330 R CA 0.026 56.159 56.100 0.054 0.000 1.129 330 R CB 0.221 30.546 30.300 0.041 0.000 1.316 330 R HN 0.310 nan 8.270 nan 0.000 0.571 331 D N -0.133 120.305 120.400 0.064 0.000 2.527 331 D HA 0.197 4.837 4.640 0.000 0.000 0.233 331 D C 0.012 176.314 176.300 0.002 0.000 1.063 331 D CA -0.322 53.699 54.000 0.036 0.000 0.880 331 D CB 2.147 42.985 40.800 0.063 0.000 1.457 331 D HN 0.019 nan 8.370 nan 0.000 0.475 332 T N -2.366 112.169 114.554 -0.031 0.000 2.932 332 T HA 0.883 5.233 4.350 0.000 0.000 0.289 332 T C -0.572 174.074 174.700 -0.090 0.000 1.039 332 T CA -0.762 61.314 62.100 -0.039 0.000 1.024 332 T CB 2.017 70.874 68.868 -0.018 0.000 1.090 332 T HN 0.503 nan 8.240 nan 0.000 0.496 333 A N 1.706 124.477 122.820 -0.080 0.000 2.612 333 A HA 0.638 4.958 4.320 0.000 0.000 0.293 333 A C -0.972 176.591 177.584 -0.035 0.000 1.075 333 A CA -0.994 50.983 52.037 -0.100 0.000 0.680 333 A CB 1.078 19.960 19.000 -0.197 0.000 1.279 333 A HN 0.777 nan 8.150 nan 0.000 0.411 334 I N 1.637 122.201 120.570 -0.011 0.000 2.533 334 I HA 0.173 4.343 4.170 0.000 0.000 0.284 334 I C 1.085 177.234 176.117 0.054 0.000 1.109 334 I CA 0.283 61.600 61.300 0.028 0.000 1.412 334 I CB 0.409 38.431 38.000 0.038 0.000 1.396 334 I HN 0.750 nan 8.210 nan 0.000 0.543 335 R N 7.053 127.608 120.500 0.091 0.000 2.298 335 R HA 0.540 4.880 4.340 0.000 0.000 0.310 335 R C -1.305 175.147 176.300 0.252 0.000 1.068 335 R CA -0.315 55.883 56.100 0.163 0.000 0.957 335 R CB 0.606 30.999 30.300 0.155 0.000 1.003 335 R HN 0.588 nan 8.270 nan 0.000 0.454 336 L N 5.683 127.048 121.223 0.236 0.000 2.350 336 L HA 0.523 4.863 4.340 0.000 0.000 0.260 336 L C -2.271 174.579 176.870 -0.035 0.000 1.015 336 L CA -2.825 52.075 54.840 0.101 0.000 0.821 336 L CB 2.643 44.728 42.059 0.043 0.000 1.370 336 L HN 0.556 nan 8.230 nan 0.000 0.416 337 P HA 0.060 nan 4.420 nan 0.000 0.267 337 P C -0.075 177.164 177.300 -0.101 0.000 1.205 337 P CA -0.012 62.732 63.100 -0.594 0.000 0.765 337 P CB 0.622 31.884 31.700 -0.729 0.000 0.828 338 G N 1.838 110.673 108.800 0.058 0.000 2.653 338 G HA2 0.511 4.471 3.960 0.000 0.000 0.265 338 G HA3 0.511 4.471 3.960 0.000 0.000 0.265 338 G C -0.871 174.086 174.900 0.095 0.000 1.237 338 G CA -0.350 44.831 45.100 0.136 0.000 0.946 338 G HN 0.475 nan 8.290 nan 0.000 0.522 339 V N -1.591 118.421 119.914 0.164 0.000 2.852 339 V HA -0.021 4.099 4.120 0.000 0.000 0.418 339 V C 0.128 176.235 176.094 0.022 0.000 0.822 339 V CA -0.205 62.147 62.300 0.087 0.000 1.891 339 V CB 0.047 31.875 31.823 0.009 0.000 2.383 339 V HN 1.049 nan 8.190 nan 0.000 0.478 340 S N 2.208 117.821 115.700 -0.145 0.000 2.499 340 S HA 0.610 5.080 4.470 0.000 0.000 0.238 340 S C 0.945 175.181 174.600 -0.606 0.000 1.205 340 S CA 0.890 58.923 58.200 -0.279 0.000 1.203 340 S CB 0.278 63.376 63.200 -0.171 0.000 0.954 340 S HN 2.490 nan 8.310 nan 0.000 0.484 341 G N 0.976 109.512 108.800 -0.440 0.000 2.352 341 G HA2 -0.178 3.782 3.960 0.000 0.000 0.204 341 G HA3 -0.178 3.782 3.960 0.000 0.000 0.204 341 G C 0.034 174.777 174.900 -0.261 0.000 1.004 341 G CA -0.645 44.227 45.100 -0.381 0.000 0.648 341 G HN 0.506 nan 8.290 nan 0.000 0.491 342 F N 2.305 122.266 119.950 0.019 0.000 2.496 342 F HA 0.547 5.074 4.527 0.000 0.000 0.344 342 F C 1.287 177.088 175.800 0.001 0.000 1.155 342 F CA -0.085 57.912 58.000 -0.006 0.000 1.302 342 F CB 0.642 39.649 39.000 0.012 0.000 1.159 342 F HN 0.333 nan 8.300 nan 0.000 0.595 343 A N 1.832 124.753 122.820 0.168 0.000 2.366 343 A HA 0.613 4.933 4.320 0.000 0.000 0.249 343 A C 0.486 178.134 177.584 0.106 0.000 1.084 343 A CA 0.243 52.337 52.037 0.095 0.000 0.794 343 A CB -0.237 18.780 19.000 0.027 0.000 1.034 343 A HN 1.533 nan 8.150 nan 0.000 0.491 344 G N 1.077 109.948 108.800 0.118 0.000 2.675 344 G HA2 0.132 4.092 3.960 0.000 0.000 0.686 344 G HA3 0.132 4.092 3.960 0.000 0.000 0.686 344 G C -1.033 174.000 174.900 0.221 0.000 1.215 344 G CA -0.318 44.871 45.100 0.148 0.000 0.777 344 G HN 0.874 nan 8.290 nan 0.000 0.638 345 D N 0.341 120.905 120.400 0.273 0.000 2.329 345 D HA 0.495 5.135 4.640 0.000 0.000 0.246 345 D C 1.068 177.567 176.300 0.331 0.000 1.111 345 D CA -0.058 54.126 54.000 0.305 0.000 0.941 345 D CB 1.020 41.996 40.800 0.293 0.000 1.169 345 D HN 0.557 nan 8.370 nan 0.000 0.441 346 R N 0.564 121.222 120.500 0.263 0.000 2.500 346 R HA 0.574 4.915 4.340 0.000 0.000 0.277 346 R C -0.587 175.822 176.300 0.182 0.000 1.026 346 R CA -0.580 55.665 56.100 0.242 0.000 1.058 346 R CB 0.664 31.065 30.300 0.169 0.000 1.078 346 R HN 0.334 nan 8.270 nan 0.000 0.509 347 L N 1.556 122.868 121.223 0.149 0.000 2.341 347 L HA 0.769 5.110 4.340 0.000 0.000 0.267 347 L C -0.667 176.294 176.870 0.151 0.000 1.009 347 L CA -1.063 53.801 54.840 0.040 0.000 0.819 347 L CB 2.107 44.026 42.059 -0.233 0.000 1.323 347 L HN 0.680 nan 8.230 nan 0.000 0.425 348 A N 0.464 123.338 122.820 0.089 0.000 2.449 348 A HA 0.647 4.967 4.320 0.000 0.000 0.302 348 A C -1.112 176.516 177.584 0.074 0.000 1.048 348 A CA -0.452 51.660 52.037 0.125 0.000 0.708 348 A CB 1.182 20.226 19.000 0.073 0.000 1.274 348 A HN 0.814 nan 8.150 nan 0.000 0.410 349 D N 0.413 120.889 120.400 0.127 0.000 2.812 349 D HA -0.146 4.494 4.640 0.000 0.000 0.237 349 D C -0.213 176.075 176.300 -0.021 0.000 1.162 349 D CA 1.143 55.180 54.000 0.061 0.000 0.740 349 D CB -1.395 39.425 40.800 0.034 0.000 1.000 349 D HN 0.519 nan 8.370 nan 0.000 0.416 350 I N 0.711 121.221 120.570 -0.100 0.000 2.754 350 I HA 0.038 4.208 4.170 0.000 0.000 0.285 350 I C 1.193 177.244 176.117 -0.110 0.000 1.166 350 I CA 0.924 62.081 61.300 -0.238 0.000 1.417 350 I CB 0.488 38.136 38.000 -0.588 0.000 1.382 350 I HN 0.016 nan 8.210 nan 0.000 0.588 351 E N 6.179 126.326 120.200 -0.089 0.000 2.356 351 E HA 0.394 4.744 4.350 0.000 0.000 0.275 351 E C -2.520 174.068 176.600 -0.020 0.000 0.904 351 E CA -1.992 54.388 56.400 -0.034 0.000 0.757 351 E CB 2.042 31.729 29.700 -0.021 0.000 1.232 351 E HN 0.274 nan 8.360 nan 0.000 0.442 352 P HA 0.034 nan 4.420 nan 0.000 0.269 352 P C -0.039 177.266 177.300 0.009 0.000 1.209 352 P CA -0.026 63.082 63.100 0.014 0.000 0.776 352 P CB 0.859 32.569 31.700 0.017 0.000 0.876 353 L N 0.000 121.232 121.223 0.015 0.000 2.949 353 L HA 0.000 4.340 4.340 0.000 0.000 0.249 353 L CA 0.000 54.848 54.840 0.013 0.000 0.813 353 L CB 0.000 42.070 42.059 0.019 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502