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 3lm4_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLDARFDIAH LARAELFSPK PQETLDFFTK FLGXYVTHRE GQSVYLRGYE DATA SEQUENCE DPYPWSLKIT EAPEAGXGHA AXRTSSPEAL ERRAKSLTDG NVDGTWSEDQ DATA SEQUENCE FGYGKTFEYQ SPDGHNLQLL WEAEKYVAPP ELRSKILTRP SKKPLQGIPV DATA SEQUENCE KRIDHLNLXS SDVTAVKDSF ERHLGFRTTE RVVDGNVEIG AWXSSNLLGH DATA SEQUENCE EVACXRDXTG GHGKLHHLAF FYGTGQHNID AVEXFRDYDI QIEAGPDKHG DATA SEQUENCE ITQSQFLYVF EPGGNRIELF GEAGYLHLDP DAETKTWQXS DIDTGLAVGG DATA SEQUENCE AKLPWESYFT YGTPSPLSLD QHIEKYAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 L N 2.064 123.294 121.223 0.011 0.000 2.509 2 L HA 0.275 4.615 4.340 0.001 0.000 0.222 2 L C 0.258 177.131 176.870 0.005 0.000 1.123 2 L CA 0.514 55.356 54.840 0.004 0.000 0.856 2 L CB -0.048 42.011 42.059 0.002 0.000 0.985 2 L HN 0.317 nan 8.230 nan 0.000 0.456 3 D N 0.915 121.326 120.400 0.018 0.000 2.338 3 D HA 0.140 4.781 4.640 0.001 0.000 0.255 3 D C 0.597 176.895 176.300 -0.003 0.000 1.237 3 D CA 0.082 54.089 54.000 0.012 0.000 0.883 3 D CB 1.750 42.589 40.800 0.065 0.000 1.087 3 D HN 0.105 nan 8.370 nan 0.000 0.485 4 A N 4.791 127.581 122.820 -0.050 0.000 2.345 4 A HA 0.085 4.406 4.320 0.001 0.000 0.225 4 A C 1.942 179.436 177.584 -0.150 0.000 1.243 4 A CA -0.172 51.832 52.037 -0.055 0.000 0.875 4 A CB 0.016 19.002 19.000 -0.023 0.000 0.929 4 A HN 0.590 nan 8.150 nan 0.000 0.502 5 R N -0.849 119.447 120.500 -0.341 0.000 2.139 5 R HA -0.147 4.194 4.340 0.001 0.000 0.243 5 R C 0.252 176.151 176.300 -0.668 0.000 1.145 5 R CA 1.663 57.388 56.100 -0.626 0.000 0.976 5 R CB -0.319 29.341 30.300 -1.067 0.000 0.866 5 R HN 0.594 nan 8.270 nan 0.000 0.449 6 F N -0.464 119.470 119.950 -0.028 0.000 2.639 6 F HA 0.183 4.711 4.527 0.001 0.000 0.302 6 F C 1.023 176.815 175.800 -0.014 0.000 1.097 6 F CA -0.409 57.575 58.000 -0.028 0.000 1.294 6 F CB 0.240 39.231 39.000 -0.015 0.000 1.027 6 F HN -0.189 nan 8.300 nan 0.000 0.550 7 D N 0.542 120.992 120.400 0.083 0.000 2.178 7 D HA -0.052 4.589 4.640 0.001 0.000 0.202 7 D C 0.801 177.157 176.300 0.094 0.000 0.974 7 D CA 1.206 55.253 54.000 0.077 0.000 0.841 7 D CB 0.272 41.099 40.800 0.045 0.000 0.953 7 D HN 0.001 nan 8.370 nan 0.000 0.478 8 I N 0.524 121.129 120.570 0.059 0.000 2.336 8 I HA 0.267 4.438 4.170 0.001 0.000 0.292 8 I C 1.107 177.271 176.117 0.078 0.000 0.991 8 I CA -0.575 60.777 61.300 0.086 0.000 1.227 8 I CB 1.148 39.201 38.000 0.088 0.000 1.366 8 I HN -0.171 nan 8.210 nan 0.000 0.466 9 A N 6.497 129.420 122.820 0.171 0.000 1.850 9 A HA 0.074 4.394 4.320 0.001 0.000 0.212 9 A C 0.583 178.334 177.584 0.278 0.000 1.208 9 A CA 1.299 53.476 52.037 0.233 0.000 0.609 9 A CB -0.112 19.103 19.000 0.358 0.000 0.860 9 A HN 0.908 nan 8.150 nan 0.000 0.448 10 H N -4.760 114.369 119.070 0.098 0.000 2.904 10 H HA 0.526 5.082 4.556 0.001 0.000 0.290 10 H C -1.145 174.249 175.328 0.111 0.000 1.437 10 H CA -0.984 55.111 56.048 0.078 0.000 1.147 10 H CB 0.226 30.009 29.762 0.035 0.000 1.824 10 H HN 0.301 nan 8.280 nan 0.000 0.505 11 L N 1.737 122.962 121.223 0.003 0.000 2.325 11 L HA 0.576 4.916 4.340 0.001 0.000 0.284 11 L C 0.849 177.617 176.870 -0.171 0.000 1.089 11 L CA 0.692 55.492 54.840 -0.067 0.000 0.836 11 L CB 0.189 42.247 42.059 -0.003 0.000 1.184 11 L HN 0.851 nan 8.230 nan 0.000 0.444 12 A N 6.540 129.212 122.820 -0.247 0.000 1.903 12 A HA 0.211 4.532 4.320 0.001 0.000 0.213 12 A C 0.916 178.466 177.584 -0.057 0.000 1.185 12 A CA 1.042 53.017 52.037 -0.103 0.000 0.628 12 A CB -0.013 18.944 19.000 -0.072 0.000 0.830 12 A HN 0.807 nan 8.150 nan 0.000 0.446 13 R N -2.967 117.432 120.500 -0.170 0.000 2.741 13 R HA 0.709 5.050 4.340 0.001 0.000 0.274 13 R C -1.485 174.709 176.300 -0.178 0.000 1.029 13 R CA -0.245 55.746 56.100 -0.181 0.000 0.880 13 R CB 0.629 30.625 30.300 -0.507 0.000 1.264 13 R HN 0.642 nan 8.270 nan 0.000 0.465 14 A N 0.497 123.248 122.820 -0.116 0.000 2.572 14 A HA 0.542 4.863 4.320 0.001 0.000 0.295 14 A C -1.594 175.855 177.584 -0.226 0.000 1.072 14 A CA -0.705 51.186 52.037 -0.243 0.000 0.691 14 A CB 2.236 21.123 19.000 -0.188 0.000 1.291 14 A HN 0.784 nan 8.150 nan 0.000 0.404 15 E N 1.616 121.532 120.200 -0.474 0.000 2.187 15 E HA 0.658 5.009 4.350 0.001 0.000 0.268 15 E C -1.681 174.671 176.600 -0.412 0.000 0.896 15 E CA -0.481 55.678 56.400 -0.403 0.000 0.766 15 E CB 1.174 30.608 29.700 -0.442 0.000 1.142 15 E HN 0.613 nan 8.360 nan 0.000 0.408 16 L N 4.349 125.387 121.223 -0.308 0.000 2.329 16 L HA 0.482 4.822 4.340 0.001 0.000 0.279 16 L C -0.808 175.958 176.870 -0.173 0.000 1.014 16 L CA -0.973 53.730 54.840 -0.229 0.000 0.814 16 L CB 0.991 43.023 42.059 -0.045 0.000 1.257 16 L HN 0.562 nan 8.230 nan 0.000 0.424 17 F N 1.144 121.088 119.950 -0.010 0.000 2.385 17 F HA 0.534 5.062 4.527 0.001 0.000 0.336 17 F C 0.536 176.338 175.800 0.002 0.000 1.100 17 F CA -0.546 57.447 58.000 -0.012 0.000 1.116 17 F CB 1.843 40.833 39.000 -0.017 0.000 1.166 17 F HN 0.276 nan 8.300 nan 0.000 0.511 18 S N 3.698 119.528 115.700 0.215 0.000 2.572 18 S HA 0.452 4.923 4.470 0.001 0.000 0.274 18 S C -2.305 172.339 174.600 0.072 0.000 1.150 18 S CA -1.276 56.997 58.200 0.121 0.000 0.944 18 S CB 1.980 65.245 63.200 0.109 0.000 1.071 18 S HN 0.338 nan 8.310 nan 0.000 0.479 19 P HA 0.167 nan 4.420 nan 0.000 0.245 19 P C -0.376 176.937 177.300 0.021 0.000 1.206 19 P CA 0.309 63.420 63.100 0.019 0.000 0.781 19 P CB -0.033 31.672 31.700 0.009 0.000 0.994 20 K N 0.730 121.150 120.400 0.033 0.000 3.146 20 K HA 0.219 4.540 4.320 0.001 0.000 0.168 20 K C -1.964 174.665 176.600 0.048 0.000 1.075 20 K CA -1.647 54.660 56.287 0.033 0.000 0.843 20 K CB 1.339 33.857 32.500 0.030 0.000 1.002 20 K HN -0.031 nan 8.250 nan 0.000 0.597 21 P HA -0.278 nan 4.420 nan 0.000 0.216 21 P C 1.290 178.626 177.300 0.060 0.000 1.154 21 P CA 1.492 64.625 63.100 0.055 0.000 0.865 21 P CB 0.559 32.280 31.700 0.036 0.000 0.789 22 Q N 0.646 120.472 119.800 0.043 0.000 2.079 22 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 22 Q C 2.243 178.275 176.000 0.053 0.000 0.974 22 Q CA 1.721 57.548 55.803 0.040 0.000 0.840 22 Q CB -0.717 28.036 28.738 0.024 0.000 0.898 22 Q HN 0.339 nan 8.270 nan 0.000 0.430 23 E N -0.979 119.255 120.200 0.057 0.000 2.106 23 E HA -0.130 4.220 4.350 0.001 0.000 0.192 23 E C 1.896 178.561 176.600 0.108 0.000 0.984 23 E CA 1.505 57.946 56.400 0.069 0.000 0.806 23 E CB -0.071 29.666 29.700 0.062 0.000 0.750 23 E HN 0.361 nan 8.360 nan 0.000 0.458 24 T N 1.897 116.522 114.554 0.118 0.000 2.777 24 T HA -0.129 4.222 4.350 0.001 0.000 0.266 24 T C 1.866 176.758 174.700 0.320 0.000 1.040 24 T CA 0.762 62.977 62.100 0.192 0.000 1.141 24 T CB -0.216 68.771 68.868 0.198 0.000 0.868 24 T HN 0.032 nan 8.240 nan 0.000 0.444 25 L N 1.836 123.189 121.223 0.216 0.000 2.017 25 L HA -0.097 4.243 4.340 0.001 0.000 0.208 25 L C 1.826 178.784 176.870 0.147 0.000 1.073 25 L CA 1.905 56.863 54.840 0.196 0.000 0.745 25 L CB -0.789 41.326 42.059 0.094 0.000 0.894 25 L HN 0.096 nan 8.230 nan 0.000 0.432 26 D N -0.911 119.528 120.400 0.066 0.000 2.144 26 D HA -0.251 4.390 4.640 0.001 0.000 0.199 26 D C 2.041 178.257 176.300 -0.139 0.000 0.984 26 D CA 1.571 55.534 54.000 -0.061 0.000 0.834 26 D CB -0.348 40.396 40.800 -0.095 0.000 0.955 26 D HN 0.444 nan 8.370 nan 0.000 0.465 27 F N 0.720 120.577 119.950 -0.155 0.000 2.095 27 F HA -0.223 4.305 4.527 0.001 0.000 0.298 27 F C 1.941 177.629 175.800 -0.185 0.000 1.104 27 F CA 1.376 59.286 58.000 -0.148 0.000 1.232 27 F CB -0.360 38.525 39.000 -0.192 0.000 0.987 27 F HN -0.179 nan 8.300 nan 0.000 0.475 28 F N 0.351 120.367 119.950 0.109 0.000 2.407 28 F HA -0.057 4.471 4.527 0.001 0.000 0.299 28 F C 2.515 178.230 175.800 -0.142 0.000 1.097 28 F CA 1.411 59.376 58.000 -0.059 0.000 1.422 28 F CB -0.954 38.058 39.000 0.019 0.000 1.067 28 F HN 0.123 nan 8.300 nan 0.000 0.539 29 T N -3.253 111.304 114.554 0.004 0.000 3.044 29 T HA 0.046 4.397 4.350 0.001 0.000 0.237 29 T C 1.901 176.493 174.700 -0.180 0.000 1.001 29 T CA 0.326 62.382 62.100 -0.073 0.000 1.160 29 T CB -0.197 68.641 68.868 -0.049 0.000 0.889 29 T HN -0.150 nan 8.240 nan 0.000 0.442 30 K N 0.722 120.946 120.400 -0.293 0.000 2.057 30 K HA 0.215 4.536 4.320 0.001 0.000 0.206 30 K C 1.667 178.025 176.600 -0.403 0.000 1.050 30 K CA 1.308 57.340 56.287 -0.425 0.000 0.935 30 K CB -0.423 31.679 32.500 -0.663 0.000 0.715 30 K HN 0.361 nan 8.250 nan 0.000 0.439 31 F N -1.071 118.702 119.950 -0.296 0.000 2.343 31 F HA 0.156 4.683 4.527 0.001 0.000 0.286 31 F C 1.307 176.899 175.800 -0.345 0.000 1.057 31 F CA 0.180 57.950 58.000 -0.383 0.000 1.365 31 F CB -0.414 38.318 39.000 -0.447 0.000 1.114 31 F HN -0.180 nan 8.300 nan 0.000 0.545 32 L N -0.141 120.987 121.223 -0.159 0.000 2.611 32 L HA 0.365 4.706 4.340 0.001 0.000 0.229 32 L C 1.234 178.078 176.870 -0.044 0.000 1.137 32 L CA 0.135 54.916 54.840 -0.099 0.000 0.901 32 L CB -1.157 40.805 42.059 -0.162 0.000 1.098 32 L HN 0.211 nan 8.230 nan 0.000 0.456 36 V N 2.556 122.611 119.914 0.235 0.000 2.383 36 V HA 0.307 4.428 4.120 0.001 0.000 0.275 36 V C 0.553 176.768 176.094 0.202 0.000 1.036 36 V CA 0.430 62.838 62.300 0.180 0.000 0.889 36 V CB 1.270 33.162 31.823 0.115 0.000 0.985 36 V HN 0.988 nan 8.190 nan 0.000 0.459 37 T N 0.281 114.976 114.554 0.235 0.000 3.010 37 T HA 0.267 4.617 4.350 0.001 0.000 0.257 37 T C 0.208 175.013 174.700 0.174 0.000 1.020 37 T CA 0.159 62.418 62.100 0.265 0.000 0.938 37 T CB -0.023 69.075 68.868 0.383 0.000 1.049 37 T HN 0.678 nan 8.240 nan 0.000 0.522 38 H N 0.131 119.162 119.070 -0.065 0.000 3.060 38 H HA 0.626 5.183 4.556 0.001 0.000 0.330 38 H C -1.678 173.596 175.328 -0.090 0.000 1.305 38 H CA -0.857 54.975 56.048 -0.360 0.000 1.209 38 H CB 1.408 30.461 29.762 -1.181 0.000 1.913 38 H HN 0.107 nan 8.280 nan 0.000 0.534 39 R N 2.227 122.306 120.500 -0.702 0.000 2.621 39 R HA 0.462 4.803 4.340 0.001 0.000 0.284 39 R C -1.408 174.550 176.300 -0.569 0.000 0.998 39 R CA -0.969 54.905 56.100 -0.377 0.000 0.895 39 R CB 2.361 32.534 30.300 -0.211 0.000 1.195 39 R HN 0.608 nan 8.270 nan 0.000 0.450 40 E N 2.207 122.282 120.200 -0.208 0.000 2.343 40 E HA 0.251 4.602 4.350 0.001 0.000 0.286 40 E C 0.198 176.799 176.600 0.002 0.000 0.915 40 E CA 0.314 56.648 56.400 -0.109 0.000 0.784 40 E CB 1.533 31.228 29.700 -0.009 0.000 1.251 40 E HN 0.626 nan 8.360 nan 0.000 0.407 41 G N 5.099 113.894 108.800 -0.008 0.000 2.665 41 G HA2 -0.384 3.577 3.960 0.001 0.000 0.326 41 G HA3 -0.384 3.577 3.960 0.001 0.000 0.326 41 G C 0.445 175.344 174.900 -0.003 0.000 1.231 41 G CA 0.875 45.978 45.100 0.006 0.000 0.992 41 G HN 0.561 nan 8.290 nan 0.000 0.549 42 Q N 0.776 120.579 119.800 0.006 0.000 2.201 42 Q HA 0.459 4.800 4.340 0.001 0.000 0.236 42 Q C -0.180 175.809 176.000 -0.018 0.000 0.857 42 Q CA 0.193 55.995 55.803 -0.003 0.000 1.025 42 Q CB 0.687 29.427 28.738 0.004 0.000 1.124 42 Q HN 0.332 nan 8.270 nan 0.000 0.473 43 S N -0.002 115.676 115.700 -0.037 0.000 2.568 43 S HA 0.627 5.098 4.470 0.001 0.000 0.293 43 S C -0.627 173.889 174.600 -0.139 0.000 1.089 43 S CA -0.621 57.497 58.200 -0.137 0.000 0.945 43 S CB 2.469 65.517 63.200 -0.253 0.000 1.077 43 S HN -0.027 nan 8.310 nan 0.000 0.485 44 V N 2.293 122.063 119.914 -0.239 0.000 2.656 44 V HA 0.496 4.617 4.120 0.001 0.000 0.307 44 V C -1.675 174.267 176.094 -0.252 0.000 1.051 44 V CA -0.707 61.529 62.300 -0.107 0.000 0.893 44 V CB 1.439 33.235 31.823 -0.046 0.000 0.999 44 V HN 0.901 nan 8.190 nan 0.000 0.426 45 Y N 4.684 124.907 120.300 -0.127 0.000 2.352 45 Y HA 0.800 5.350 4.550 0.001 0.000 0.339 45 Y C -0.296 175.650 175.900 0.076 0.000 0.992 45 Y CA -0.845 57.185 58.100 -0.117 0.000 1.100 45 Y CB 1.714 40.052 38.460 -0.203 0.000 1.192 45 Y HN 0.418 nan 8.280 nan 0.000 0.458 46 L N 3.479 124.862 121.223 0.267 0.000 2.327 46 L HA 0.748 5.089 4.340 0.001 0.000 0.258 46 L C -0.851 176.198 176.870 0.299 0.000 1.024 46 L CA -1.070 53.912 54.840 0.237 0.000 0.825 46 L CB 2.394 44.513 42.059 0.099 0.000 1.386 46 L HN 0.669 nan 8.230 nan 0.000 0.417 47 R N -0.574 120.062 120.500 0.228 0.000 2.668 47 R HA 0.816 5.156 4.340 0.001 0.000 0.272 47 R C -0.517 175.896 176.300 0.190 0.000 1.019 47 R CA -0.870 55.344 56.100 0.191 0.000 0.894 47 R CB 1.406 31.755 30.300 0.082 0.000 1.228 47 R HN 0.662 nan 8.270 nan 0.000 0.460 48 G N 0.932 109.832 108.800 0.166 0.000 2.572 48 G HA2 0.127 4.087 3.960 0.001 0.000 0.261 48 G HA3 0.127 4.087 3.960 0.001 0.000 0.261 48 G C 0.310 175.335 174.900 0.208 0.000 1.197 48 G CA -0.648 44.556 45.100 0.174 0.000 0.870 48 G HN 0.815 nan 8.290 nan 0.000 0.548 49 Y N -1.891 118.553 120.300 0.241 0.000 2.483 49 Y HA 0.091 4.642 4.550 0.001 0.000 0.291 49 Y C 1.628 177.615 175.900 0.145 0.000 1.143 49 Y CA 1.372 59.630 58.100 0.264 0.000 1.289 49 Y CB 0.148 38.808 38.460 0.334 0.000 0.983 49 Y HN 0.485 nan 8.280 nan 0.000 0.556 50 E N 0.285 120.378 120.200 -0.180 0.000 2.603 50 E HA 0.063 4.413 4.350 0.001 0.000 0.211 50 E C -0.531 176.001 176.600 -0.114 0.000 0.995 50 E CA -0.246 56.073 56.400 -0.134 0.000 0.990 50 E CB 0.254 29.820 29.700 -0.224 0.000 1.036 50 E HN 0.422 nan 8.360 nan 0.000 0.475 51 D N 2.060 122.410 120.400 -0.085 0.000 2.350 51 D HA 0.018 4.659 4.640 0.001 0.000 0.249 51 D C -1.281 174.902 176.300 -0.195 0.000 1.119 51 D CA -1.437 52.487 54.000 -0.126 0.000 0.886 51 D CB 1.478 42.254 40.800 -0.040 0.000 1.195 51 D HN 0.018 nan 8.370 nan 0.000 0.437 52 P HA -0.080 nan 4.420 nan 0.000 0.227 52 P C -0.137 176.944 177.300 -0.366 0.000 1.161 52 P CA 0.821 63.642 63.100 -0.465 0.000 0.788 52 P CB 0.396 31.684 31.700 -0.686 0.000 0.822 53 Y N -1.267 119.014 120.300 -0.032 0.000 2.545 53 Y HA 0.400 4.951 4.550 0.001 0.000 0.324 53 Y C -1.167 174.693 175.900 -0.066 0.000 1.220 53 Y CA -3.207 54.798 58.100 -0.158 0.000 1.290 53 Y CB -1.200 37.022 38.460 -0.397 0.000 1.355 53 Y HN -0.317 nan 8.280 nan 0.000 0.516 54 P HA -0.145 nan 4.420 nan 0.000 0.217 54 P C -0.592 176.949 177.300 0.402 0.000 1.148 54 P CA 1.916 65.142 63.100 0.210 0.000 0.828 54 P CB 0.182 31.852 31.700 -0.050 0.000 0.783 55 W N -2.924 118.526 121.300 0.250 0.000 3.213 55 W HA 0.489 5.150 4.660 0.002 0.000 0.318 55 W C -0.135 176.596 176.519 0.354 0.000 1.248 55 W CA -0.449 57.093 57.345 0.328 0.000 1.187 55 W CB 0.326 30.088 29.460 0.503 0.000 1.403 55 W HN -0.175 nan 8.180 nan 0.000 0.556 56 S N 0.592 116.574 115.700 0.470 0.000 2.649 56 S HA 0.328 4.799 4.470 0.001 0.000 0.246 56 S C -0.470 174.353 174.600 0.373 0.000 1.057 56 S CA 0.036 58.394 58.200 0.264 0.000 1.051 56 S CB 0.615 63.937 63.200 0.203 0.000 1.018 56 S HN 0.383 nan 8.310 nan 0.000 0.569 57 L N 1.935 123.476 121.223 0.530 0.000 2.436 57 L HA 0.699 5.039 4.340 0.001 0.000 0.268 57 L C -1.246 175.739 176.870 0.192 0.000 0.974 57 L CA -0.461 54.562 54.840 0.305 0.000 0.826 57 L CB 2.169 44.259 42.059 0.051 0.000 1.291 57 L HN 0.195 nan 8.230 nan 0.000 0.406 58 K N 5.509 125.876 120.400 -0.054 0.000 2.376 58 K HA 0.647 4.968 4.320 0.001 0.000 0.257 58 K C -1.615 174.775 176.600 -0.349 0.000 0.939 58 K CA -0.515 55.475 56.287 -0.495 0.000 0.809 58 K CB 1.258 33.262 32.500 -0.826 0.000 1.121 58 K HN 0.711 nan 8.250 nan 0.000 0.425 59 I N 3.463 123.838 120.570 -0.325 0.000 2.362 59 I HA 0.250 4.420 4.170 0.001 0.000 0.289 59 I C -0.559 175.478 176.117 -0.134 0.000 0.994 59 I CA -0.602 60.599 61.300 -0.165 0.000 1.158 59 I CB 2.113 40.072 38.000 -0.069 0.000 1.315 59 I HN 0.554 nan 8.210 nan 0.000 0.451 60 T N 4.795 119.336 114.554 -0.023 0.000 2.824 60 T HA 0.201 4.551 4.350 0.001 0.000 0.282 60 T C -0.376 174.410 174.700 0.144 0.000 0.993 60 T CA -0.604 61.538 62.100 0.069 0.000 0.967 60 T CB 1.651 70.630 68.868 0.185 0.000 0.960 60 T HN 0.574 nan 8.240 nan 0.000 0.441 61 E N 1.900 122.141 120.200 0.068 0.000 2.376 61 E HA 0.456 4.807 4.350 0.001 0.000 0.266 61 E C -0.513 176.093 176.600 0.011 0.000 1.009 61 E CA -0.303 56.122 56.400 0.042 0.000 0.902 61 E CB 0.314 30.022 29.700 0.013 0.000 0.972 61 E HN 0.772 nan 8.360 nan 0.000 0.439 62 A N 4.664 127.473 122.820 -0.018 0.000 2.610 62 A HA 0.446 4.767 4.320 0.001 0.000 0.291 62 A C -2.456 175.072 177.584 -0.093 0.000 1.086 62 A CA -1.214 50.745 52.037 -0.131 0.000 0.677 62 A CB 1.355 20.157 19.000 -0.329 0.000 1.278 62 A HN 0.575 nan 8.150 nan 0.000 0.414 63 P HA 0.067 nan 4.420 nan 0.000 0.226 63 P C -0.027 177.235 177.300 -0.062 0.000 1.153 63 P CA 1.280 64.332 63.100 -0.080 0.000 0.777 63 P CB 0.319 31.966 31.700 -0.090 0.000 0.794 64 E N -1.783 118.371 120.200 -0.077 0.000 2.416 64 E HA 0.618 4.968 4.350 0.001 0.000 0.273 64 E C -0.827 175.788 176.600 0.025 0.000 0.935 64 E CA -1.149 55.231 56.400 -0.034 0.000 0.784 64 E CB 2.040 31.710 29.700 -0.051 0.000 1.301 64 E HN -0.181 nan 8.360 nan 0.000 0.454 65 A N 0.442 123.293 122.820 0.050 0.000 2.240 65 A HA 0.906 5.227 4.320 0.001 0.000 0.292 65 A C 0.353 178.016 177.584 0.132 0.000 1.121 65 A CA 0.484 52.585 52.037 0.106 0.000 0.851 65 A CB 0.487 19.527 19.000 0.067 0.000 1.167 65 A HN 0.735 nan 8.150 nan 0.000 0.503 69 H N -0.652 118.270 119.070 -0.247 0.000 2.894 69 H HA 0.701 5.258 4.556 0.001 0.000 0.282 69 H C -1.647 173.608 175.328 -0.122 0.000 1.448 69 H CA -0.237 55.722 56.048 -0.147 0.000 1.158 69 H CB 1.005 30.700 29.762 -0.112 0.000 1.818 69 H HN 1.112 nan 8.280 nan 0.000 0.493 70 A N 0.765 123.533 122.820 -0.087 0.000 2.455 70 A HA 0.850 5.170 4.320 0.001 0.000 0.300 70 A C -1.073 176.509 177.584 -0.003 0.000 1.040 70 A CA -0.034 51.923 52.037 -0.134 0.000 0.697 70 A CB 1.734 20.667 19.000 -0.112 0.000 1.265 70 A HN 1.260 nan 8.150 nan 0.000 0.407 74 T N -0.283 114.433 114.554 0.271 0.000 2.788 74 T HA 0.170 4.520 4.350 0.001 0.000 0.280 74 T C 1.195 176.152 174.700 0.428 0.000 0.984 74 T CA 0.044 62.324 62.100 0.300 0.000 0.972 74 T CB 1.266 70.288 68.868 0.256 0.000 1.039 74 T HN 0.621 nan 8.240 nan 0.000 0.530 75 S N -0.919 114.948 115.700 0.277 0.000 2.575 75 S HA 0.335 4.805 4.470 0.001 0.000 0.215 75 S C 0.611 175.247 174.600 0.060 0.000 0.966 75 S CA -0.005 58.356 58.200 0.269 0.000 0.911 75 S CB -0.823 62.476 63.200 0.165 0.000 0.780 75 S HN 1.433 nan 8.310 nan 0.000 0.514 76 S N -0.940 114.581 115.700 -0.299 0.000 2.633 76 S HA 0.453 4.924 4.470 0.001 0.000 0.271 76 S C -3.142 170.819 174.600 -1.066 0.000 1.112 76 S CA -0.941 56.602 58.200 -1.095 0.000 0.828 76 S CB 0.769 63.651 63.200 -0.529 0.000 1.086 76 S HN -0.063 nan 8.310 nan 0.000 0.461 77 P HA 0.013 nan 4.420 nan 0.000 0.217 77 P C 0.942 178.054 177.300 -0.314 0.000 1.150 77 P CA 1.355 64.011 63.100 -0.740 0.000 0.832 77 P CB 0.013 31.350 31.700 -0.604 0.000 0.787 78 E N -0.118 119.902 120.200 -0.300 0.000 2.077 78 E HA -0.119 4.232 4.350 0.001 0.000 0.193 78 E C 2.146 178.679 176.600 -0.110 0.000 0.989 78 E CA 1.482 57.782 56.400 -0.166 0.000 0.800 78 E CB -1.363 28.248 29.700 -0.148 0.000 0.746 78 E HN 0.125 nan 8.360 nan 0.000 0.452 79 A N 0.724 123.473 122.820 -0.118 0.000 1.940 79 A HA -0.159 4.162 4.320 0.001 0.000 0.219 79 A C 2.130 179.710 177.584 -0.006 0.000 1.176 79 A CA 1.321 53.333 52.037 -0.043 0.000 0.631 79 A CB -0.601 18.392 19.000 -0.012 0.000 0.814 79 A HN 0.279 nan 8.150 nan 0.000 0.446 80 L N -0.091 121.143 121.223 0.018 0.000 2.017 80 L HA -0.134 4.207 4.340 0.001 0.000 0.208 80 L C 2.155 179.067 176.870 0.070 0.000 1.073 80 L CA 2.350 57.246 54.840 0.094 0.000 0.745 80 L CB -0.670 41.515 42.059 0.210 0.000 0.894 80 L HN 0.363 nan 8.230 nan 0.000 0.432 81 E N -0.015 120.213 120.200 0.047 0.000 2.077 81 E HA -0.199 4.152 4.350 0.001 0.000 0.193 81 E C 2.338 178.914 176.600 -0.039 0.000 0.989 81 E CA 1.155 57.572 56.400 0.028 0.000 0.800 81 E CB -0.286 29.399 29.700 -0.025 0.000 0.746 81 E HN 0.565 nan 8.360 nan 0.000 0.452 82 R N 0.413 120.884 120.500 -0.049 0.000 2.073 82 R HA -0.041 4.300 4.340 0.001 0.000 0.234 82 R C 2.374 178.619 176.300 -0.091 0.000 1.134 82 R CA 0.901 56.966 56.100 -0.059 0.000 0.952 82 R CB -0.121 30.155 30.300 -0.040 0.000 0.850 82 R HN 0.007 nan 8.270 nan 0.000 0.433 83 R N 0.477 120.920 120.500 -0.094 0.000 2.075 83 R HA -0.013 4.328 4.340 0.001 0.000 0.232 83 R C 2.165 178.277 176.300 -0.313 0.000 1.126 83 R CA 1.481 57.497 56.100 -0.139 0.000 0.963 83 R CB -0.911 29.342 30.300 -0.077 0.000 0.858 83 R HN 0.248 nan 8.270 nan 0.000 0.435 84 A N 1.251 123.816 122.820 -0.425 0.000 1.933 84 A HA -0.169 4.152 4.320 0.001 0.000 0.218 84 A C 2.208 179.417 177.584 -0.624 0.000 1.175 84 A CA 1.609 53.088 52.037 -0.930 0.000 0.628 84 A CB -0.349 18.055 19.000 -0.993 0.000 0.814 84 A HN 0.269 nan 8.150 nan 0.000 0.444 85 K N -0.471 119.745 120.400 -0.308 0.000 2.097 85 K HA -0.100 4.221 4.320 0.001 0.000 0.205 85 K C 2.339 178.830 176.600 -0.181 0.000 1.050 85 K CA 1.347 57.523 56.287 -0.186 0.000 0.938 85 K CB -0.195 32.245 32.500 -0.100 0.000 0.718 85 K HN 0.418 nan 8.250 nan 0.000 0.442 86 S N 0.815 116.406 115.700 -0.181 0.000 2.368 86 S HA -0.108 4.362 4.470 0.001 0.000 0.225 86 S C 1.930 176.345 174.600 -0.309 0.000 1.030 86 S CA 1.097 59.222 58.200 -0.124 0.000 0.999 86 S CB -0.223 62.960 63.200 -0.029 0.000 0.844 86 S HN 0.330 nan 8.310 nan 0.000 0.459 87 L N 0.612 121.531 121.223 -0.507 0.000 2.046 87 L HA -0.091 4.249 4.340 0.001 0.000 0.208 87 L C 2.820 179.456 176.870 -0.389 0.000 1.077 87 L CA 1.644 56.057 54.840 -0.712 0.000 0.747 87 L CB -1.053 40.629 42.059 -0.628 0.000 0.896 87 L HN 0.336 nan 8.230 nan 0.000 0.432 88 T N -1.055 113.352 114.554 -0.245 0.000 2.708 88 T HA -0.173 4.178 4.350 0.001 0.000 0.266 88 T C 1.414 176.065 174.700 -0.082 0.000 1.037 88 T CA 1.448 63.488 62.100 -0.101 0.000 1.146 88 T CB -0.254 68.580 68.868 -0.058 0.000 0.865 88 T HN 0.308 nan 8.240 nan 0.000 0.435 89 D N 0.967 121.314 120.400 -0.088 0.000 2.263 89 D HA -0.011 4.630 4.640 0.001 0.000 0.208 89 D C 2.004 178.292 176.300 -0.019 0.000 0.971 89 D CA 0.675 54.651 54.000 -0.040 0.000 0.867 89 D CB -0.444 40.340 40.800 -0.026 0.000 0.929 89 D HN 0.494 nan 8.370 nan 0.000 0.492 90 G N 0.113 108.881 108.800 -0.053 0.000 3.181 90 G HA2 -0.098 3.862 3.960 0.001 0.000 0.219 90 G HA3 -0.098 3.862 3.960 0.001 0.000 0.219 90 G C 0.491 175.390 174.900 -0.002 0.000 1.182 90 G CA -0.266 44.852 45.100 0.030 0.000 0.791 90 G HN 0.043 nan 8.290 nan 0.000 0.537 91 N N -1.139 117.544 118.700 -0.028 0.000 2.782 91 N HA -0.153 4.588 4.740 0.001 0.000 0.251 91 N C 0.093 175.590 175.510 -0.022 0.000 1.101 91 N CA 0.724 53.766 53.050 -0.014 0.000 0.764 91 N CB -1.395 37.095 38.487 0.005 0.000 1.122 91 N HN 0.204 nan 8.380 nan 0.000 0.561 92 V N 1.216 121.093 119.914 -0.063 0.000 2.461 92 V HA 0.108 4.229 4.120 0.001 0.000 0.275 92 V C 0.862 176.944 176.094 -0.019 0.000 1.047 92 V CA -0.553 61.715 62.300 -0.054 0.000 0.955 92 V CB 1.590 33.326 31.823 -0.145 0.000 0.988 92 V HN 0.072 nan 8.190 nan 0.000 0.471 93 D N 3.537 123.931 120.400 -0.011 0.000 2.425 93 D HA 0.365 5.006 4.640 0.001 0.000 0.247 93 D C 0.226 176.485 176.300 -0.068 0.000 1.147 93 D CA 0.605 54.593 54.000 -0.019 0.000 0.879 93 D CB 1.612 42.395 40.800 -0.028 0.000 1.179 93 D HN 0.745 nan 8.370 nan 0.000 0.456 94 G N 0.923 109.668 108.800 -0.090 0.000 2.619 94 G HA2 0.509 4.470 3.960 0.001 0.000 0.296 94 G HA3 0.509 4.470 3.960 0.001 0.000 0.296 94 G C -1.224 173.450 174.900 -0.376 0.000 1.334 94 G CA -0.467 44.365 45.100 -0.447 0.000 0.934 94 G HN 0.370 nan 8.290 nan 0.000 0.476 95 T N -0.050 114.117 114.554 -0.646 0.000 2.971 95 T HA 0.530 4.880 4.350 0.001 0.000 0.304 95 T C -1.621 172.910 174.700 -0.281 0.000 1.038 95 T CA -0.489 61.448 62.100 -0.272 0.000 1.007 95 T CB 0.754 69.529 68.868 -0.155 0.000 1.055 95 T HN 0.415 nan 8.240 nan 0.000 0.451 96 W N 3.460 124.783 121.300 0.039 0.000 2.376 96 W HA 0.632 5.292 4.660 0.001 0.000 0.322 96 W C 0.689 177.233 176.519 0.042 0.000 1.160 96 W CA -0.117 57.286 57.345 0.096 0.000 1.218 96 W CB 1.463 31.010 29.460 0.144 0.000 1.205 96 W HN 0.871 nan 8.180 nan 0.000 0.559 97 S N 0.613 116.498 115.700 0.309 0.000 2.656 97 S HA 0.588 5.059 4.470 0.001 0.000 0.273 97 S C -1.105 173.604 174.600 0.183 0.000 1.168 97 S CA -1.141 57.169 58.200 0.182 0.000 0.817 97 S CB 2.187 65.438 63.200 0.086 0.000 1.146 97 S HN 0.555 nan 8.310 nan 0.000 0.475 98 E N -0.266 120.016 120.200 0.135 0.000 3.428 98 E HA 0.224 4.575 4.350 0.001 0.000 0.286 98 E C -0.989 175.682 176.600 0.118 0.000 1.204 98 E CA -0.083 56.394 56.400 0.129 0.000 1.015 98 E CB 0.498 30.267 29.700 0.115 0.000 1.370 98 E HN 0.623 nan 8.360 nan 0.000 0.391 99 D N 0.412 120.886 120.400 0.123 0.000 2.388 99 D HA 0.022 4.662 4.640 0.001 0.000 0.208 99 D C -0.149 176.264 176.300 0.190 0.000 1.035 99 D CA 0.563 54.642 54.000 0.131 0.000 0.875 99 D CB 0.781 41.643 40.800 0.103 0.000 0.984 99 D HN 0.327 nan 8.370 nan 0.000 0.508 100 Q N 0.447 120.392 119.800 0.243 0.000 2.241 100 Q HA 0.168 4.509 4.340 0.001 0.000 0.254 100 Q C -0.183 176.050 176.000 0.388 0.000 0.917 100 Q CA -0.792 55.246 55.803 0.392 0.000 0.919 100 Q CB 1.330 30.414 28.738 0.576 0.000 1.237 100 Q HN 0.081 nan 8.270 nan 0.000 0.434 101 F N 1.174 121.234 119.950 0.183 0.000 2.572 101 F HA 0.306 4.834 4.527 0.002 0.000 0.370 101 F C 1.322 177.282 175.800 0.265 0.000 1.103 101 F CA 1.405 59.393 58.000 -0.021 0.000 1.286 101 F CB 0.354 39.003 39.000 -0.585 0.000 1.105 101 F HN 0.813 nan 8.300 nan 0.000 0.583 102 G N 3.375 111.709 108.800 -0.778 0.000 2.179 102 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 102 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 102 G C -0.429 174.099 174.900 -0.619 0.000 0.977 102 G CA 0.441 45.050 45.100 -0.818 0.000 0.641 102 G HN 0.837 nan 8.290 nan 0.000 0.533 103 Y N -1.043 119.145 120.300 -0.187 0.000 2.638 103 Y HA 0.635 5.185 4.550 0.001 0.000 0.339 103 Y C 1.038 176.888 175.900 -0.084 0.000 1.084 103 Y CA -0.150 57.849 58.100 -0.170 0.000 1.068 103 Y CB 1.327 39.699 38.460 -0.148 0.000 1.294 103 Y HN 0.273 nan 8.280 nan 0.000 0.480 104 G N -0.110 108.758 108.800 0.114 0.000 3.194 104 G HA2 0.220 4.181 3.960 0.001 0.000 0.160 104 G HA3 0.220 4.181 3.960 0.001 0.000 0.160 104 G C -0.996 173.989 174.900 0.142 0.000 1.267 104 G CA -0.940 44.215 45.100 0.093 0.000 0.962 104 G HN 0.465 nan 8.290 nan 0.000 0.612 105 K N 0.729 121.225 120.400 0.161 0.000 2.466 105 K HA 0.225 4.546 4.320 0.001 0.000 0.278 105 K C -0.874 175.930 176.600 0.341 0.000 1.048 105 K CA 0.601 57.037 56.287 0.248 0.000 1.088 105 K CB -0.233 32.395 32.500 0.213 0.000 0.884 105 K HN 0.287 nan 8.250 nan 0.000 0.478 106 T N 4.663 119.431 114.554 0.357 0.000 2.876 106 T HA 0.285 4.635 4.350 0.001 0.000 0.289 106 T C -1.310 173.484 174.700 0.158 0.000 1.014 106 T CA -0.582 61.662 62.100 0.240 0.000 0.986 106 T CB 0.636 69.545 68.868 0.069 0.000 1.021 106 T HN 0.426 nan 8.240 nan 0.000 0.458 107 F N 2.804 122.579 119.950 -0.292 0.000 2.385 107 F HA 0.455 4.983 4.527 0.002 0.000 0.360 107 F C 0.167 175.789 175.800 -0.297 0.000 1.122 107 F CA -0.880 56.690 58.000 -0.716 0.000 1.090 107 F CB 0.619 38.954 39.000 -1.108 0.000 1.150 107 F HN 0.502 nan 8.300 nan 0.000 0.472 108 E N 6.589 126.334 120.200 -0.759 0.000 2.191 108 E HA 0.391 4.742 4.350 0.001 0.000 0.278 108 E C -1.442 174.787 176.600 -0.617 0.000 0.972 108 E CA -0.600 55.485 56.400 -0.524 0.000 0.804 108 E CB 1.845 31.337 29.700 -0.347 0.000 1.110 108 E HN 0.664 nan 8.360 nan 0.000 0.394 109 Y N -0.716 119.280 120.300 -0.506 0.000 2.725 109 Y HA 0.424 4.975 4.550 0.001 0.000 0.333 109 Y C -1.380 174.401 175.900 -0.199 0.000 1.242 109 Y CA -1.200 56.666 58.100 -0.389 0.000 1.059 109 Y CB 1.207 39.446 38.460 -0.368 0.000 1.306 109 Y HN 0.285 nan 8.280 nan 0.000 0.454 110 Q N 1.597 121.345 119.800 -0.086 0.000 2.345 110 Q HA 0.532 4.872 4.340 0.001 0.000 0.268 110 Q C -0.667 175.335 176.000 0.004 0.000 1.054 110 Q CA -1.185 54.538 55.803 -0.132 0.000 0.835 110 Q CB 2.502 31.198 28.738 -0.070 0.000 1.339 110 Q HN 0.893 nan 8.270 nan 0.000 0.447 111 S N 0.828 116.522 115.700 -0.010 0.000 2.608 111 S HA 0.177 4.648 4.470 0.001 0.000 0.261 111 S C -1.887 172.770 174.600 0.094 0.000 1.314 111 S CA -0.910 57.354 58.200 0.107 0.000 0.992 111 S CB 0.374 63.705 63.200 0.219 0.000 0.935 111 S HN 0.390 nan 8.310 nan 0.000 0.564 112 P HA 0.005 nan 4.420 nan 0.000 0.221 112 P C 0.318 177.619 177.300 0.001 0.000 1.145 112 P CA 1.162 64.290 63.100 0.048 0.000 0.795 112 P CB -0.022 31.712 31.700 0.056 0.000 0.775 113 D N -2.507 117.915 120.400 0.036 0.000 2.349 113 D HA 0.201 4.841 4.640 0.001 0.000 0.214 113 D C 1.267 177.452 176.300 -0.191 0.000 1.063 113 D CA 0.584 54.549 54.000 -0.057 0.000 0.847 113 D CB -0.220 40.626 40.800 0.077 0.000 0.933 113 D HN 0.034 nan 8.370 nan 0.000 0.513 114 G N 0.208 108.926 108.800 -0.137 0.000 2.144 114 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 114 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 114 G C -0.208 174.570 174.900 -0.202 0.000 0.988 114 G CA -0.350 44.654 45.100 -0.160 0.000 0.659 114 G HN 0.447 nan 8.290 nan 0.000 0.522 115 H N 1.009 120.054 119.070 -0.042 0.000 2.683 115 H HA 0.419 4.976 4.556 0.001 0.000 0.339 115 H C 0.398 175.649 175.328 -0.127 0.000 1.081 115 H CA -0.173 55.836 56.048 -0.065 0.000 1.432 115 H CB 0.527 30.253 29.762 -0.060 0.000 1.462 115 H HN 0.128 nan 8.280 nan 0.000 0.557 116 N N 3.966 122.658 118.700 -0.014 0.000 2.401 116 N HA 0.124 4.865 4.740 0.001 0.000 0.255 116 N C -0.687 174.728 175.510 -0.158 0.000 1.110 116 N CA 0.004 52.995 53.050 -0.098 0.000 0.949 116 N CB 0.562 39.033 38.487 -0.027 0.000 1.110 116 N HN 0.409 nan 8.380 nan 0.000 0.490 117 L N 1.615 122.599 121.223 -0.399 0.000 2.319 117 L HA 0.512 4.853 4.340 0.001 0.000 0.267 117 L C 0.188 176.764 176.870 -0.491 0.000 1.011 117 L CA -0.780 53.761 54.840 -0.497 0.000 0.818 117 L CB 1.670 43.223 42.059 -0.843 0.000 1.316 117 L HN 0.247 nan 8.230 nan 0.000 0.432 118 Q N 2.162 121.835 119.800 -0.211 0.000 2.418 118 Q HA 0.683 5.024 4.340 0.001 0.000 0.282 118 Q C -1.659 174.377 176.000 0.061 0.000 1.044 118 Q CA -0.776 54.984 55.803 -0.070 0.000 0.813 118 Q CB 3.398 32.080 28.738 -0.093 0.000 1.428 118 Q HN 0.430 nan 8.270 nan 0.000 0.402 119 L N 2.749 124.050 121.223 0.131 0.000 2.381 119 L HA 0.753 5.094 4.340 0.001 0.000 0.268 119 L C -1.084 175.859 176.870 0.122 0.000 0.997 119 L CA -1.014 53.912 54.840 0.144 0.000 0.818 119 L CB 1.514 43.685 42.059 0.186 0.000 1.310 119 L HN 0.556 nan 8.230 nan 0.000 0.416 120 L N -0.746 120.548 121.223 0.119 0.000 2.671 120 L HA 0.523 4.864 4.340 0.001 0.000 0.259 120 L C -0.446 176.552 176.870 0.212 0.000 1.021 120 L CA -0.556 54.379 54.840 0.158 0.000 0.871 120 L CB 1.642 43.732 42.059 0.052 0.000 1.472 120 L HN 0.799 nan 8.230 nan 0.000 0.410 121 W N 0.217 121.552 121.300 0.058 0.000 3.471 121 W HA 0.375 5.036 4.660 0.001 0.000 0.230 121 W C -0.490 176.018 176.519 -0.018 0.000 1.105 121 W CA 0.292 57.652 57.345 0.024 0.000 1.631 121 W CB 0.649 30.135 29.460 0.043 0.000 0.848 121 W HN 0.725 nan 8.180 nan 0.000 0.766 122 E N 2.324 122.411 120.200 -0.189 0.000 2.292 122 E HA 0.346 4.697 4.350 0.001 0.000 0.265 122 E C -0.400 175.995 176.600 -0.343 0.000 1.093 122 E CA 0.078 56.292 56.400 -0.310 0.000 0.922 122 E CB 0.797 30.475 29.700 -0.036 0.000 1.001 122 E HN 0.105 nan 8.360 nan 0.000 0.444 123 A N 4.057 126.531 122.820 -0.577 0.000 2.408 123 A HA 0.232 4.553 4.320 0.001 0.000 0.295 123 A C -0.485 176.742 177.584 -0.595 0.000 1.040 123 A CA -0.746 50.835 52.037 -0.760 0.000 0.707 123 A CB 1.198 19.424 19.000 -1.291 0.000 1.235 123 A HN 0.654 nan 8.150 nan 0.000 0.418 124 E N 1.921 121.793 120.200 -0.546 0.000 2.360 124 E HA 0.189 4.540 4.350 0.001 0.000 0.269 124 E C -0.488 176.013 176.600 -0.165 0.000 1.022 124 E CA -0.385 55.822 56.400 -0.321 0.000 0.887 124 E CB 0.524 30.025 29.700 -0.332 0.000 0.990 124 E HN 0.350 nan 8.360 nan 0.000 0.426 125 K N 3.883 124.238 120.400 -0.076 0.000 2.276 125 K HA 0.077 4.398 4.320 0.001 0.000 0.285 125 K C -0.683 175.919 176.600 0.003 0.000 1.062 125 K CA -0.390 55.913 56.287 0.027 0.000 0.918 125 K CB 0.522 33.022 32.500 -0.001 0.000 1.055 125 K HN 0.460 nan 8.250 nan 0.000 0.477 126 Y N 2.431 122.705 120.300 -0.044 0.000 2.465 126 Y HA 0.117 4.668 4.550 0.001 0.000 0.331 126 Y C -0.373 175.504 175.900 -0.039 0.000 1.102 126 Y CA -0.034 58.040 58.100 -0.042 0.000 1.358 126 Y CB 0.648 39.093 38.460 -0.026 0.000 1.213 126 Y HN 0.222 nan 8.280 nan 0.000 0.525 127 V N 7.077 126.500 119.914 -0.819 0.000 2.407 127 V HA 0.591 4.711 4.120 0.001 0.000 0.291 127 V C 0.016 175.637 176.094 -0.790 0.000 1.018 127 V CA -0.898 61.069 62.300 -0.554 0.000 0.842 127 V CB 0.950 32.594 31.823 -0.298 0.000 0.996 127 V HN 1.008 nan 8.190 nan 0.000 0.426 128 A N 8.121 130.675 122.820 -0.444 0.000 2.386 128 A HA 0.690 5.010 4.320 0.001 0.000 0.248 128 A C -2.071 175.432 177.584 -0.135 0.000 1.082 128 A CA -1.143 50.773 52.037 -0.203 0.000 0.789 128 A CB -0.023 18.993 19.000 0.026 0.000 1.025 128 A HN 0.636 nan 8.150 nan 0.000 0.490 129 P HA 0.109 nan 4.420 nan 0.000 0.269 129 P C -2.174 175.112 177.300 -0.024 0.000 1.215 129 P CA -1.101 61.975 63.100 -0.041 0.000 0.780 129 P CB -0.043 31.654 31.700 -0.004 0.000 0.898 130 P HA -0.259 nan 4.420 nan 0.000 0.219 130 P C 1.608 178.911 177.300 0.004 0.000 1.158 130 P CA 1.985 65.080 63.100 -0.009 0.000 0.895 130 P CB -0.244 31.452 31.700 -0.007 0.000 0.792 131 E N -0.936 119.270 120.200 0.011 0.000 2.265 131 E HA -0.141 4.210 4.350 0.001 0.000 0.196 131 E C 1.341 177.961 176.600 0.033 0.000 0.996 131 E CA 1.158 57.571 56.400 0.022 0.000 0.832 131 E CB -0.856 28.860 29.700 0.026 0.000 0.756 131 E HN 0.229 nan 8.360 nan 0.000 0.491 132 L N 0.937 122.180 121.223 0.032 0.000 2.640 132 L HA 0.251 4.592 4.340 0.001 0.000 0.230 132 L C 0.789 177.685 176.870 0.042 0.000 1.123 132 L CA 0.013 54.880 54.840 0.046 0.000 0.900 132 L CB -0.392 41.687 42.059 0.033 0.000 1.146 132 L HN -0.026 nan 8.230 nan 0.000 0.484 133 R N 0.041 120.558 120.500 0.029 0.000 2.543 133 R HA 0.154 4.495 4.340 0.001 0.000 0.277 133 R C 0.581 176.909 176.300 0.045 0.000 1.074 133 R CA 0.039 56.158 56.100 0.033 0.000 1.076 133 R CB 0.987 31.295 30.300 0.013 0.000 0.993 133 R HN -0.027 nan 8.270 nan 0.000 0.459 134 S N 0.693 116.430 115.700 0.061 0.000 2.616 134 S HA 0.121 4.591 4.470 0.001 0.000 0.277 134 S C 0.796 175.425 174.600 0.049 0.000 1.234 134 S CA -0.651 57.587 58.200 0.063 0.000 1.028 134 S CB 1.026 64.284 63.200 0.096 0.000 0.988 134 S HN 0.557 nan 8.310 nan 0.000 0.522 135 K N 2.286 122.712 120.400 0.042 0.000 2.439 135 K HA 0.164 4.484 4.320 0.001 0.000 0.197 135 K C -0.045 176.578 176.600 0.039 0.000 1.041 135 K CA 0.647 56.955 56.287 0.034 0.000 0.970 135 K CB -0.139 32.377 32.500 0.028 0.000 0.773 135 K HN 0.599 nan 8.250 nan 0.000 0.479 136 I N 2.525 123.127 120.570 0.053 0.000 2.308 136 I HA -0.022 4.149 4.170 0.001 0.000 0.293 136 I C 1.268 177.419 176.117 0.056 0.000 1.078 136 I CA -0.189 61.146 61.300 0.059 0.000 1.292 136 I CB 0.777 38.826 38.000 0.082 0.000 1.423 136 I HN 0.065 nan 8.210 nan 0.000 0.493 137 L N 4.312 125.559 121.223 0.041 0.000 2.189 137 L HA -0.193 4.148 4.340 0.001 0.000 0.214 137 L C 2.376 179.266 176.870 0.033 0.000 1.097 137 L CA 1.593 56.453 54.840 0.032 0.000 0.764 137 L CB -0.933 41.139 42.059 0.022 0.000 0.900 137 L HN 0.744 nan 8.230 nan 0.000 0.436 138 T N -3.130 111.447 114.554 0.037 0.000 3.129 138 T HA -0.045 4.306 4.350 0.001 0.000 0.251 138 T C 0.984 175.710 174.700 0.044 0.000 1.117 138 T CA -0.149 61.968 62.100 0.029 0.000 1.034 138 T CB -0.115 68.766 68.868 0.021 0.000 0.968 138 T HN 0.197 nan 8.240 nan 0.000 0.526 139 R N 1.726 122.272 120.500 0.076 0.000 2.246 139 R HA 0.345 4.686 4.340 0.001 0.000 0.332 139 R C -2.264 174.110 176.300 0.122 0.000 0.974 139 R CA -2.089 54.085 56.100 0.123 0.000 0.837 139 R CB 1.071 31.480 30.300 0.183 0.000 1.145 139 R HN -0.018 nan 8.270 nan 0.000 0.467 140 P HA -0.056 nan 4.420 nan 0.000 0.216 140 P C -0.533 176.857 177.300 0.151 0.000 1.153 140 P CA 1.030 64.209 63.100 0.132 0.000 0.848 140 P CB 0.416 32.226 31.700 0.184 0.000 0.787 141 S N -1.279 114.538 115.700 0.196 0.000 2.568 141 S HA 0.337 4.808 4.470 0.001 0.000 0.293 141 S C -0.388 174.344 174.600 0.221 0.000 1.089 141 S CA -0.916 57.379 58.200 0.159 0.000 0.945 141 S CB 1.687 64.892 63.200 0.008 0.000 1.077 141 S HN -0.114 nan 8.310 nan 0.000 0.485 142 K N 1.472 121.961 120.400 0.149 0.000 2.380 142 K HA 0.096 4.417 4.320 0.001 0.000 0.267 142 K C 0.189 176.758 176.600 -0.052 0.000 0.990 142 K CA -0.142 56.185 56.287 0.066 0.000 0.946 142 K CB 0.423 32.955 32.500 0.053 0.000 0.937 142 K HN 0.432 nan 8.250 nan 0.000 0.491 143 K N 3.481 123.644 120.400 -0.394 0.000 2.416 143 K HA 0.079 4.400 4.320 0.001 0.000 0.283 143 K C -2.296 174.075 176.600 -0.382 0.000 1.037 143 K CA -1.343 54.400 56.287 -0.906 0.000 0.995 143 K CB 0.331 32.304 32.500 -0.877 0.000 0.938 143 K HN 0.190 nan 8.250 nan 0.000 0.475 144 P HA -0.061 nan 4.420 nan 0.000 0.270 144 P C -0.251 176.934 177.300 -0.193 0.000 1.227 144 P CA 0.026 62.978 63.100 -0.246 0.000 0.788 144 P CB 0.448 31.924 31.700 -0.374 0.000 0.926 145 L N -0.257 120.879 121.223 -0.146 0.000 2.791 145 L HA 0.261 4.602 4.340 0.001 0.000 0.239 145 L C 0.625 177.422 176.870 -0.122 0.000 1.203 145 L CA 0.044 54.813 54.840 -0.118 0.000 1.002 145 L CB -0.208 41.802 42.059 -0.082 0.000 1.295 145 L HN 0.349 nan 8.230 nan 0.000 0.504 146 Q N 0.672 120.384 119.800 -0.146 0.000 2.322 146 Q HA 0.590 4.931 4.340 0.001 0.000 0.265 146 Q C 0.525 176.436 176.000 -0.147 0.000 0.985 146 Q CA 0.414 56.130 55.803 -0.145 0.000 0.849 146 Q CB 1.824 30.467 28.738 -0.157 0.000 1.274 146 Q HN 0.286 nan 8.270 nan 0.000 0.449 147 G N 3.579 112.291 108.800 -0.146 0.000 2.582 147 G HA2 -0.239 3.722 3.960 0.001 0.000 0.288 147 G HA3 -0.239 3.722 3.960 0.001 0.000 0.288 147 G C -0.509 174.290 174.900 -0.168 0.000 1.247 147 G CA 0.039 45.051 45.100 -0.147 0.000 0.972 147 G HN 0.694 nan 8.290 nan 0.000 0.557 148 I N 2.154 122.627 120.570 -0.162 0.000 2.555 148 I HA 0.320 4.491 4.170 0.001 0.000 0.275 148 I C -2.324 173.815 176.117 0.036 0.000 1.082 148 I CA -2.051 59.132 61.300 -0.194 0.000 1.167 148 I CB 0.705 38.519 38.000 -0.310 0.000 1.312 148 I HN 0.069 nan 8.210 nan 0.000 0.493 149 P HA 0.027 nan 4.420 nan 0.000 0.263 149 P C 0.124 177.687 177.300 0.437 0.000 1.195 149 P CA 0.078 63.289 63.100 0.184 0.000 0.762 149 P CB 0.599 32.359 31.700 0.100 0.000 0.799 150 V N 1.746 121.840 119.914 0.301 0.000 2.834 150 V HA 0.262 4.383 4.120 0.001 0.000 0.301 150 V C 1.197 177.402 176.094 0.184 0.000 1.066 150 V CA -0.112 62.294 62.300 0.176 0.000 1.052 150 V CB 1.203 33.008 31.823 -0.031 0.000 1.021 150 V HN 0.408 nan 8.190 nan 0.000 0.480 151 K N 2.097 122.557 120.400 0.099 0.000 2.098 151 K HA 0.160 4.481 4.320 0.001 0.000 0.203 151 K C 0.675 177.216 176.600 -0.099 0.000 1.051 151 K CA 1.318 57.456 56.287 -0.249 0.000 0.957 151 K CB 0.111 32.596 32.500 -0.026 0.000 0.738 151 K HN 0.924 nan 8.250 nan 0.000 0.447 152 R N -0.934 119.643 120.500 0.129 0.000 2.764 152 R HA 0.318 4.659 4.340 0.001 0.000 0.276 152 R C -1.144 175.308 176.300 0.252 0.000 1.021 152 R CA -0.874 55.307 56.100 0.134 0.000 0.870 152 R CB 0.426 30.724 30.300 -0.004 0.000 1.293 152 R HN -0.061 nan 8.270 nan 0.000 0.469 153 I N 0.378 121.031 120.570 0.138 0.000 2.823 153 I HA 0.076 4.246 4.170 0.001 0.000 0.290 153 I C -0.318 175.699 176.117 -0.168 0.000 1.091 153 I CA 0.500 61.721 61.300 -0.133 0.000 1.365 153 I CB 1.378 39.284 38.000 -0.156 0.000 1.427 153 I HN 0.913 nan 8.210 nan 0.000 0.583 154 D N 2.577 122.795 120.400 -0.304 0.000 3.099 154 D HA 0.135 4.776 4.640 0.001 0.000 0.291 154 D C -0.347 175.833 176.300 -0.199 0.000 1.209 154 D CA 0.365 54.216 54.000 -0.249 0.000 1.032 154 D CB 0.356 41.000 40.800 -0.259 0.000 1.324 154 D HN 0.685 nan 8.370 nan 0.000 0.440 155 H N -1.503 117.408 119.070 -0.265 0.000 2.918 155 H HA 0.512 5.068 4.556 0.001 0.000 0.303 155 H C -1.565 173.677 175.328 -0.143 0.000 1.380 155 H CA -0.997 54.930 56.048 -0.201 0.000 1.134 155 H CB 0.637 30.243 29.762 -0.261 0.000 1.842 155 H HN 0.078 nan 8.280 nan 0.000 0.533 156 L N -0.306 120.939 121.223 0.036 0.000 2.434 156 L HA 0.585 4.925 4.340 0.001 0.000 0.260 156 L C -1.068 175.743 176.870 -0.099 0.000 0.983 156 L CA -0.815 53.963 54.840 -0.104 0.000 0.820 156 L CB 2.056 44.022 42.059 -0.155 0.000 1.361 156 L HN 0.670 nan 8.230 nan 0.000 0.410 157 N N 2.412 120.920 118.700 -0.321 0.000 2.442 157 N HA 0.609 5.350 4.740 0.001 0.000 0.274 157 N C -1.200 174.111 175.510 -0.332 0.000 1.002 157 N CA -0.317 52.496 53.050 -0.395 0.000 0.910 157 N CB 1.407 39.491 38.487 -0.670 0.000 1.244 157 N HN 0.814 nan 8.380 nan 0.000 0.492 161 S N 1.249 117.001 115.700 0.085 0.000 2.489 161 S HA 0.195 4.666 4.470 0.001 0.000 0.228 161 S C 0.208 174.832 174.600 0.041 0.000 0.995 161 S CA 0.807 59.049 58.200 0.070 0.000 0.934 161 S CB -0.148 63.113 63.200 0.101 0.000 0.771 161 S HN 0.665 nan 8.310 nan 0.000 0.522 162 D N 0.499 120.918 120.400 0.032 0.000 2.323 162 D HA 0.308 4.949 4.640 0.001 0.000 0.242 162 D C 0.722 177.023 176.300 0.001 0.000 1.347 162 D CA -0.361 53.648 54.000 0.015 0.000 0.988 162 D CB 1.591 42.399 40.800 0.013 0.000 1.314 162 D HN -0.036 nan 8.370 nan 0.000 0.564 163 V N 2.537 122.436 119.914 -0.025 0.000 2.295 163 V HA -0.204 3.917 4.120 0.001 0.000 0.246 163 V C 2.391 178.454 176.094 -0.051 0.000 1.049 163 V CA 2.119 64.378 62.300 -0.069 0.000 1.024 163 V CB -0.568 31.192 31.823 -0.105 0.000 0.648 163 V HN 0.558 nan 8.190 nan 0.000 0.447 164 T N 0.556 115.094 114.554 -0.025 0.000 2.759 164 T HA -0.212 4.138 4.350 0.001 0.000 0.269 164 T C 2.043 176.743 174.700 0.000 0.000 1.042 164 T CA 1.708 63.801 62.100 -0.012 0.000 1.140 164 T CB -0.450 68.418 68.868 -0.000 0.000 0.864 164 T HN 0.588 nan 8.240 nan 0.000 0.455 165 A N 0.812 123.636 122.820 0.008 0.000 1.898 165 A HA -0.019 4.301 4.320 0.001 0.000 0.216 165 A C 2.591 180.203 177.584 0.047 0.000 1.181 165 A CA 1.246 53.296 52.037 0.022 0.000 0.620 165 A CB -0.889 18.125 19.000 0.022 0.000 0.819 165 A HN 0.367 nan 8.150 nan 0.000 0.442 166 V N 0.212 120.155 119.914 0.049 0.000 2.358 166 V HA -0.240 3.881 4.120 0.001 0.000 0.246 166 V C 2.521 178.702 176.094 0.145 0.000 1.047 166 V CA 2.286 64.648 62.300 0.104 0.000 1.035 166 V CB -0.619 31.222 31.823 0.031 0.000 0.658 166 V HN 0.666 nan 8.190 nan 0.000 0.452 167 K N 0.019 120.435 120.400 0.027 0.000 2.026 167 K HA -0.245 4.075 4.320 0.001 0.000 0.208 167 K C 1.890 178.536 176.600 0.076 0.000 1.048 167 K CA 2.029 58.326 56.287 0.016 0.000 0.929 167 K CB -0.280 32.198 32.500 -0.036 0.000 0.713 167 K HN 0.422 nan 8.250 nan 0.000 0.439 168 D N 0.079 120.503 120.400 0.040 0.000 2.149 168 D HA -0.157 4.484 4.640 0.001 0.000 0.198 168 D C 1.938 178.228 176.300 -0.017 0.000 0.990 168 D CA 1.103 55.107 54.000 0.006 0.000 0.839 168 D CB -0.325 40.466 40.800 -0.016 0.000 0.948 168 D HN 0.184 nan 8.370 nan 0.000 0.460 169 S N -0.686 115.034 115.700 0.033 0.000 2.348 169 S HA -0.144 4.327 4.470 0.001 0.000 0.221 169 S C 1.926 176.515 174.600 -0.019 0.000 1.033 169 S CA 0.756 58.965 58.200 0.015 0.000 1.010 169 S CB -0.411 62.839 63.200 0.083 0.000 0.891 169 S HN 0.106 nan 8.310 nan 0.000 0.442 170 F N 2.020 121.936 119.950 -0.056 0.000 2.134 170 F HA -0.020 4.507 4.527 0.001 0.000 0.299 170 F C 2.544 178.365 175.800 0.035 0.000 1.097 170 F CA 1.580 59.508 58.000 -0.119 0.000 1.264 170 F CB -0.435 38.337 39.000 -0.380 0.000 1.001 170 F HN 0.332 nan 8.300 nan 0.000 0.479 171 E N 0.092 120.406 120.200 0.190 0.000 2.015 171 E HA -0.228 4.122 4.350 0.001 0.000 0.191 171 E C 2.271 178.902 176.600 0.053 0.000 0.991 171 E CA 1.507 57.991 56.400 0.140 0.000 0.802 171 E CB -0.329 29.419 29.700 0.080 0.000 0.759 171 E HN 0.463 nan 8.360 nan 0.000 0.447 172 R N 0.252 120.717 120.500 -0.057 0.000 2.119 172 R HA -0.037 4.304 4.340 0.001 0.000 0.222 172 R C 1.640 177.859 176.300 -0.135 0.000 1.088 172 R CA 1.533 57.545 56.100 -0.146 0.000 0.984 172 R CB -0.329 29.802 30.300 -0.282 0.000 0.884 172 R HN 0.291 nan 8.270 nan 0.000 0.447 173 H N -0.370 118.680 119.070 -0.033 0.000 2.516 173 H HA 0.252 4.809 4.556 0.001 0.000 0.284 173 H C 1.571 176.861 175.328 -0.064 0.000 0.999 173 H CA 0.635 56.632 56.048 -0.086 0.000 1.303 173 H CB 0.551 30.215 29.762 -0.163 0.000 1.452 173 H HN 0.046 nan 8.280 nan 0.000 0.530 174 L N -0.915 120.383 121.223 0.125 0.000 2.590 174 L HA 0.274 4.614 4.340 0.001 0.000 0.227 174 L C 1.284 178.318 176.870 0.273 0.000 1.099 174 L CA 0.552 55.518 54.840 0.210 0.000 0.872 174 L CB 0.669 42.902 42.059 0.290 0.000 1.088 174 L HN 0.508 nan 8.230 nan 0.000 0.479 175 G N 0.233 109.156 108.800 0.204 0.000 2.159 175 G HA2 -0.297 3.664 3.960 0.001 0.000 0.256 175 G HA3 -0.297 3.664 3.960 0.001 0.000 0.256 175 G C 0.164 175.134 174.900 0.116 0.000 0.977 175 G CA -0.304 44.855 45.100 0.099 0.000 0.652 175 G HN 0.120 nan 8.290 nan 0.000 0.531 176 F N 1.169 121.154 119.950 0.059 0.000 2.490 176 F HA 0.527 5.056 4.527 0.002 0.000 0.336 176 F C 1.463 177.282 175.800 0.031 0.000 1.178 176 F CA 0.432 58.475 58.000 0.072 0.000 1.301 176 F CB 0.557 39.659 39.000 0.170 0.000 1.175 176 F HN 0.451 nan 8.300 nan 0.000 0.593 177 R N -0.566 120.037 120.500 0.171 0.000 2.778 177 R HA 0.671 5.012 4.340 0.001 0.000 0.277 177 R C -1.428 174.952 176.300 0.134 0.000 0.977 177 R CA -0.853 55.309 56.100 0.103 0.000 0.950 177 R CB 1.261 31.578 30.300 0.030 0.000 1.165 177 R HN 0.495 nan 8.270 nan 0.000 0.474 178 T N 1.784 116.404 114.554 0.110 0.000 2.743 178 T HA 0.120 4.471 4.350 0.001 0.000 0.292 178 T C 1.121 175.896 174.700 0.126 0.000 0.972 178 T CA -0.362 61.809 62.100 0.117 0.000 0.967 178 T CB 1.520 70.447 68.868 0.098 0.000 0.926 178 T HN 0.788 nan 8.240 nan 0.000 0.459 179 T N 1.108 115.742 114.554 0.134 0.000 2.894 179 T HA 0.168 4.519 4.350 0.001 0.000 0.258 179 T C 0.447 175.289 174.700 0.237 0.000 1.043 179 T CA 0.405 62.590 62.100 0.142 0.000 1.141 179 T CB 0.194 69.052 68.868 -0.016 0.000 0.873 179 T HN 0.601 nan 8.240 nan 0.000 0.449 180 E N 0.345 120.720 120.200 0.292 0.000 2.390 180 E HA 0.640 4.990 4.350 0.001 0.000 0.277 180 E C -1.108 175.790 176.600 0.498 0.000 0.939 180 E CA -1.193 55.421 56.400 0.356 0.000 0.769 180 E CB 2.477 32.349 29.700 0.287 0.000 1.251 180 E HN 0.521 nan 8.360 nan 0.000 0.450 181 R N -0.889 119.904 120.500 0.488 0.000 2.734 181 R HA 0.756 5.096 4.340 0.001 0.000 0.271 181 R C -1.636 174.958 176.300 0.490 0.000 1.021 181 R CA -0.880 55.515 56.100 0.491 0.000 0.893 181 R CB 1.185 31.637 30.300 0.253 0.000 1.244 181 R HN 0.209 nan 8.270 nan 0.000 0.464 182 V N 1.543 121.712 119.914 0.425 0.000 2.588 182 V HA 0.596 4.716 4.120 0.001 0.000 0.304 182 V C -0.368 175.852 176.094 0.210 0.000 1.042 182 V CA -0.653 61.848 62.300 0.335 0.000 0.877 182 V CB 1.806 33.828 31.823 0.331 0.000 0.996 182 V HN 0.679 nan 8.190 nan 0.000 0.425 183 V N 0.744 120.766 119.914 0.179 0.000 2.864 183 V HA 0.814 4.935 4.120 0.001 0.000 0.314 183 V C -1.008 175.150 176.094 0.107 0.000 1.073 183 V CA -0.751 61.622 62.300 0.121 0.000 0.956 183 V CB 2.165 34.047 31.823 0.099 0.000 1.023 183 V HN 0.860 nan 8.190 nan 0.000 0.435 184 D N 1.939 122.388 120.400 0.082 0.000 2.446 184 D HA 0.629 5.270 4.640 0.001 0.000 0.251 184 D C 0.661 176.992 176.300 0.052 0.000 1.137 184 D CA 1.152 55.193 54.000 0.068 0.000 0.890 184 D CB 0.861 41.700 40.800 0.065 0.000 1.071 184 D HN 1.428 nan 8.370 nan 0.000 0.528 185 G N 4.204 113.033 108.800 0.048 0.000 2.652 185 G HA2 -0.312 3.649 3.960 0.001 0.000 0.278 185 G HA3 -0.312 3.649 3.960 0.001 0.000 0.278 185 G C 0.539 175.462 174.900 0.038 0.000 1.263 185 G CA 0.264 45.387 45.100 0.037 0.000 0.966 185 G HN 0.769 nan 8.290 nan 0.000 0.544 186 N N 0.507 119.227 118.700 0.035 0.000 2.291 186 N HA 0.365 5.106 4.740 0.001 0.000 0.244 186 N C -0.267 175.264 175.510 0.035 0.000 1.216 186 N CA 0.615 53.685 53.050 0.033 0.000 0.879 186 N CB 1.169 39.672 38.487 0.026 0.000 1.167 186 N HN 0.706 nan 8.380 nan 0.000 0.515 187 V N 0.928 120.866 119.914 0.040 0.000 2.495 187 V HA 0.284 4.405 4.120 0.001 0.000 0.298 187 V C -0.046 176.076 176.094 0.047 0.000 1.031 187 V CA -0.845 61.479 62.300 0.039 0.000 0.871 187 V CB 2.079 33.926 31.823 0.039 0.000 0.988 187 V HN 0.131 nan 8.190 nan 0.000 0.432 188 E N 4.294 124.517 120.200 0.037 0.000 2.223 188 E HA 0.258 4.609 4.350 0.001 0.000 0.282 188 E C 0.567 177.179 176.600 0.020 0.000 1.046 188 E CA -0.112 56.309 56.400 0.035 0.000 0.857 188 E CB 1.148 30.857 29.700 0.015 0.000 1.055 188 E HN 0.755 nan 8.360 nan 0.000 0.409 189 I N -0.678 119.914 120.570 0.037 0.000 4.082 189 I HA 0.401 4.572 4.170 0.001 0.000 0.337 189 I C 0.580 176.673 176.117 -0.040 0.000 1.352 189 I CA -0.383 60.931 61.300 0.023 0.000 1.097 189 I CB 0.882 38.929 38.000 0.079 0.000 1.048 189 I HN 0.340 nan 8.210 nan 0.000 0.393 190 G N 1.244 109.992 108.800 -0.087 0.000 2.768 190 G HA2 0.727 4.688 3.960 0.001 0.000 0.297 190 G HA3 0.727 4.688 3.960 0.001 0.000 0.297 190 G C -1.800 172.795 174.900 -0.508 0.000 1.430 190 G CA -0.174 44.695 45.100 -0.384 0.000 1.030 190 G HN 0.362 nan 8.290 nan 0.000 0.553 191 A N 1.561 123.799 122.820 -0.969 0.000 2.455 191 A HA 0.875 5.196 4.320 0.001 0.000 0.300 191 A C -1.106 175.945 177.584 -0.889 0.000 1.040 191 A CA -0.710 50.979 52.037 -0.580 0.000 0.697 191 A CB 1.447 20.266 19.000 -0.301 0.000 1.265 191 A HN 0.656 nan 8.150 nan 0.000 0.407 195 S N 1.498 116.898 115.700 -0.500 0.000 2.666 195 S HA 0.366 4.837 4.470 0.001 0.000 0.239 195 S C 0.257 174.741 174.600 -0.194 0.000 1.031 195 S CA -0.099 57.793 58.200 -0.514 0.000 1.015 195 S CB -0.815 61.901 63.200 -0.807 0.000 0.981 195 S HN 0.894 nan 8.310 nan 0.000 0.547 196 N N 0.650 119.286 118.700 -0.107 0.000 3.387 196 N HA 0.321 5.062 4.740 0.001 0.000 0.322 196 N C 0.394 175.912 175.510 0.013 0.000 1.588 196 N CA -0.735 52.312 53.050 -0.005 0.000 0.778 196 N CB 0.498 38.988 38.487 0.004 0.000 1.883 196 N HN 0.075 nan 8.380 nan 0.000 0.628 197 L N -1.190 120.056 121.223 0.038 0.000 2.622 197 L HA 0.327 4.668 4.340 0.001 0.000 0.233 197 L C 0.404 177.330 176.870 0.094 0.000 1.156 197 L CA 0.590 55.472 54.840 0.070 0.000 0.866 197 L CB -0.834 41.255 42.059 0.049 0.000 0.980 197 L HN 0.350 nan 8.230 nan 0.000 0.448 198 L N 0.514 121.762 121.223 0.042 0.000 2.452 198 L HA 0.244 4.584 4.340 0.001 0.000 0.267 198 L C 1.840 178.756 176.870 0.077 0.000 1.188 198 L CA 0.259 55.134 54.840 0.059 0.000 0.821 198 L CB 0.709 42.748 42.059 -0.033 0.000 1.102 198 L HN 0.285 nan 8.230 nan 0.000 0.470 199 G N 0.484 109.411 108.800 0.211 0.000 2.432 199 G HA2 -0.112 3.848 3.960 0.001 0.000 0.219 199 G HA3 -0.112 3.848 3.960 0.001 0.000 0.219 199 G C 0.395 175.425 174.900 0.217 0.000 1.135 199 G CA 0.715 45.937 45.100 0.205 0.000 0.767 199 G HN 0.827 nan 8.290 nan 0.000 0.550 200 H N -2.948 116.149 119.070 0.046 0.000 3.020 200 H HA 0.316 4.872 4.556 0.001 0.000 0.303 200 H C -0.735 174.611 175.328 0.030 0.000 1.332 200 H CA -0.553 55.531 56.048 0.060 0.000 1.282 200 H CB 0.397 30.236 29.762 0.129 0.000 1.928 200 H HN 0.093 nan 8.280 nan 0.000 0.519 201 E N 0.854 121.061 120.200 0.012 0.000 2.536 201 E HA 0.274 4.625 4.350 0.001 0.000 0.220 201 E C -0.506 176.139 176.600 0.076 0.000 0.876 201 E CA 0.164 56.562 56.400 -0.003 0.000 1.190 201 E CB 1.781 31.536 29.700 0.091 0.000 1.191 201 E HN 0.292 nan 8.360 nan 0.000 0.557 202 V N 1.247 121.205 119.914 0.073 0.000 2.623 202 V HA 0.666 4.787 4.120 0.001 0.000 0.304 202 V C -0.716 175.237 176.094 -0.235 0.000 1.054 202 V CA -0.800 61.403 62.300 -0.161 0.000 0.882 202 V CB 1.575 33.081 31.823 -0.529 0.000 1.002 202 V HN 0.145 nan 8.190 nan 0.000 0.424 203 A N 2.997 125.641 122.820 -0.294 0.000 2.430 203 A HA 0.962 5.283 4.320 0.001 0.000 0.300 203 A C -0.704 176.502 177.584 -0.630 0.000 1.124 203 A CA -0.461 51.235 52.037 -0.569 0.000 0.766 203 A CB 2.066 20.689 19.000 -0.628 0.000 1.328 203 A HN 1.061 nan 8.150 nan 0.000 0.424 210 G N 0.727 109.554 108.800 0.045 0.000 2.194 210 G HA2 0.065 4.026 3.960 0.001 0.000 0.236 210 G HA3 0.065 4.026 3.960 0.001 0.000 0.236 210 G C 0.824 175.734 174.900 0.017 0.000 0.987 210 G CA 0.181 45.310 45.100 0.048 0.000 0.635 210 G HN 1.340 nan 8.290 nan 0.000 0.520 211 G N -0.188 108.589 108.800 -0.040 0.000 2.570 211 G HA2 0.695 4.656 3.960 0.001 0.000 0.276 211 G HA3 0.695 4.656 3.960 0.001 0.000 0.276 211 G C -0.113 174.729 174.900 -0.097 0.000 1.346 211 G CA 0.638 45.646 45.100 -0.153 0.000 1.034 211 G HN 1.830 nan 8.290 nan 0.000 0.512 212 H N -5.667 113.363 119.070 -0.066 0.000 2.967 212 H HA 0.496 5.052 4.556 0.001 0.000 0.318 212 H C 0.444 175.668 175.328 -0.174 0.000 1.375 212 H CA -0.517 55.478 56.048 -0.088 0.000 1.132 212 H CB 0.913 30.631 29.762 -0.074 0.000 1.848 212 H HN 1.623 nan 8.280 nan 0.000 0.524 213 G N 0.226 108.964 108.800 -0.103 0.000 2.203 213 G HA2 -0.306 3.654 3.960 0.001 0.000 0.263 213 G HA3 -0.306 3.654 3.960 0.001 0.000 0.263 213 G C -0.215 174.469 174.900 -0.360 0.000 1.012 213 G CA 0.669 45.406 45.100 -0.604 0.000 0.749 213 G HN 0.741 nan 8.290 nan 0.000 0.512 214 K N -1.044 119.310 120.400 -0.076 0.000 2.090 214 K HA 0.683 5.004 4.320 0.001 0.000 0.249 214 K C -0.051 176.600 176.600 0.085 0.000 0.995 214 K CA -1.049 55.221 56.287 -0.028 0.000 0.914 214 K CB 1.444 33.875 32.500 -0.115 0.000 1.057 214 K HN 0.156 nan 8.250 nan 0.000 0.462 215 L N 2.070 123.284 121.223 -0.015 0.000 2.264 215 L HA 0.158 4.499 4.340 0.001 0.000 0.289 215 L C 1.055 177.874 176.870 -0.085 0.000 1.044 215 L CA 0.166 54.987 54.840 -0.032 0.000 0.807 215 L CB 0.747 42.782 42.059 -0.039 0.000 1.192 215 L HN 0.669 nan 8.230 nan 0.000 0.425 216 H N 4.997 123.970 119.070 -0.160 0.000 2.329 216 H HA 0.101 4.658 4.556 0.001 0.000 0.306 216 H C -0.510 174.821 175.328 0.005 0.000 1.062 216 H CA 1.496 57.453 56.048 -0.152 0.000 1.364 216 H CB 0.430 30.057 29.762 -0.225 0.000 1.409 216 H HN 0.803 nan 8.280 nan 0.000 0.519 217 H N -1.864 117.263 119.070 0.094 0.000 3.024 217 H HA 0.268 4.825 4.556 0.001 0.000 0.324 217 H C -2.016 173.355 175.328 0.073 0.000 1.347 217 H CA -0.905 55.207 56.048 0.107 0.000 1.182 217 H CB 0.742 30.645 29.762 0.235 0.000 1.889 217 H HN 0.169 nan 8.280 nan 0.000 0.528 218 L N 1.933 123.270 121.223 0.191 0.000 2.322 218 L HA 0.793 5.134 4.340 0.001 0.000 0.281 218 L C -0.699 176.182 176.870 0.018 0.000 1.014 218 L CA -0.217 54.619 54.840 -0.007 0.000 0.815 218 L CB 1.301 43.364 42.059 0.007 0.000 1.247 218 L HN 0.901 nan 8.230 nan 0.000 0.421 219 A N 4.277 126.906 122.820 -0.317 0.000 2.350 219 A HA 0.814 5.135 4.320 0.001 0.000 0.324 219 A C -1.391 175.868 177.584 -0.541 0.000 1.118 219 A CA -0.364 51.492 52.037 -0.302 0.000 0.783 219 A CB 0.580 19.213 19.000 -0.612 0.000 1.236 219 A HN 0.564 nan 8.150 nan 0.000 0.457 220 F N 0.407 120.381 119.950 0.040 0.000 2.508 220 F HA 0.543 5.071 4.527 0.001 0.000 0.325 220 F C -0.317 175.515 175.800 0.054 0.000 1.090 220 F CA -0.538 57.484 58.000 0.036 0.000 0.945 220 F CB 1.885 40.909 39.000 0.041 0.000 1.156 220 F HN 0.582 nan 8.300 nan 0.000 0.463 221 F N 2.423 122.420 119.950 0.078 0.000 2.404 221 F HA 0.308 4.835 4.527 0.001 0.000 0.345 221 F C -0.430 175.446 175.800 0.127 0.000 1.110 221 F CA -0.129 57.940 58.000 0.115 0.000 1.130 221 F CB 0.571 39.607 39.000 0.059 0.000 1.129 221 F HN 0.473 nan 8.300 nan 0.000 0.500 222 Y N 2.818 122.888 120.300 -0.383 0.000 2.594 222 Y HA 0.255 4.805 4.550 0.001 0.000 0.283 222 Y C 1.978 177.466 175.900 -0.687 0.000 1.140 222 Y CA 0.237 58.172 58.100 -0.274 0.000 1.261 222 Y CB -0.222 38.214 38.460 -0.041 0.000 1.358 222 Y HN 0.736 nan 8.280 nan 0.000 0.513 223 G N 0.057 108.234 108.800 -1.039 0.000 2.179 223 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 223 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 223 G C 0.141 174.900 174.900 -0.235 0.000 0.977 223 G CA 0.646 45.298 45.100 -0.747 0.000 0.641 223 G HN 0.316 nan 8.290 nan 0.000 0.533 224 T N -0.260 114.149 114.554 -0.242 0.000 2.881 224 T HA 0.574 4.925 4.350 0.001 0.000 0.291 224 T C 1.436 175.966 174.700 -0.283 0.000 0.990 224 T CA 0.373 62.287 62.100 -0.310 0.000 0.976 224 T CB 1.513 70.010 68.868 -0.619 0.000 0.970 224 T HN 0.804 nan 8.240 nan 0.000 0.438 225 G N 1.473 110.140 108.800 -0.222 0.000 2.442 225 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 225 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 225 G C 1.373 176.158 174.900 -0.193 0.000 1.141 225 G CA 0.912 45.898 45.100 -0.190 0.000 0.763 225 G HN 0.609 nan 8.290 nan 0.000 0.554 226 Q N 0.292 119.952 119.800 -0.234 0.000 2.226 226 Q HA -0.099 4.241 4.340 0.001 0.000 0.204 226 Q C 2.014 177.936 176.000 -0.130 0.000 0.975 226 Q CA 1.586 57.279 55.803 -0.183 0.000 0.866 226 Q CB -0.556 28.073 28.738 -0.181 0.000 0.915 226 Q HN 0.796 nan 8.270 nan 0.000 0.440 227 H N -1.262 117.626 119.070 -0.304 0.000 2.524 227 H HA 0.041 4.598 4.556 0.001 0.000 0.282 227 H C 1.230 176.275 175.328 -0.471 0.000 1.016 227 H CA 0.366 56.084 56.048 -0.550 0.000 1.270 227 H CB 0.360 29.553 29.762 -0.948 0.000 1.394 227 H HN 0.277 nan 8.280 nan 0.000 0.568 228 N N 0.569 119.210 118.700 -0.099 0.000 2.300 228 N HA -0.051 4.690 4.740 0.001 0.000 0.179 228 N C 1.757 177.233 175.510 -0.058 0.000 1.016 228 N CA 0.589 53.642 53.050 0.004 0.000 0.876 228 N CB 0.109 38.582 38.487 -0.022 0.000 0.979 228 N HN 0.364 nan 8.380 nan 0.000 0.432 229 I N 0.826 121.338 120.570 -0.097 0.000 2.252 229 I HA -0.207 3.964 4.170 0.001 0.000 0.245 229 I C 1.305 177.360 176.117 -0.103 0.000 1.102 229 I CA 1.036 62.280 61.300 -0.093 0.000 1.385 229 I CB -0.144 37.800 38.000 -0.093 0.000 1.064 229 I HN 0.000 nan 8.210 nan 0.000 0.414 230 D N 1.239 121.562 120.400 -0.129 0.000 2.117 230 D HA -0.126 4.515 4.640 0.001 0.000 0.198 230 D C 2.263 178.419 176.300 -0.239 0.000 0.982 230 D CA 1.518 55.418 54.000 -0.166 0.000 0.828 230 D CB -0.182 40.505 40.800 -0.189 0.000 0.967 230 D HN 0.328 nan 8.370 nan 0.000 0.464 231 A N 0.826 123.489 122.820 -0.262 0.000 1.877 231 A HA -0.137 4.184 4.320 0.001 0.000 0.216 231 A C 2.445 179.768 177.584 -0.436 0.000 1.186 231 A CA 1.354 53.148 52.037 -0.405 0.000 0.620 231 A CB -0.948 17.992 19.000 -0.099 0.000 0.822 231 A HN 0.175 nan 8.150 nan 0.000 0.443 232 V N 0.401 120.262 119.914 -0.088 0.000 2.407 232 V HA -0.140 3.981 4.120 0.001 0.000 0.248 232 V C 1.409 177.497 176.094 -0.010 0.000 1.055 232 V CA 1.966 64.308 62.300 0.070 0.000 1.049 232 V CB -0.483 31.385 31.823 0.075 0.000 0.662 232 V HN 0.721 nan 8.190 nan 0.000 0.455 236 R N 1.397 121.984 120.500 0.146 0.000 2.073 236 R HA -0.088 4.253 4.340 0.001 0.000 0.234 236 R C 1.577 177.901 176.300 0.039 0.000 1.134 236 R CA 2.498 58.649 56.100 0.084 0.000 0.952 236 R CB -0.770 29.560 30.300 0.050 0.000 0.850 236 R HN 0.141 nan 8.270 nan 0.000 0.433 237 D N -1.215 119.191 120.400 0.009 0.000 2.317 237 D HA -0.082 4.559 4.640 0.001 0.000 0.211 237 D C 0.299 176.453 176.300 -0.243 0.000 0.966 237 D CA 0.805 54.735 54.000 -0.118 0.000 0.876 237 D CB 0.181 40.877 40.800 -0.173 0.000 0.927 237 D HN 0.349 nan 8.370 nan 0.000 0.519 238 Y N 0.626 120.920 120.300 -0.011 0.000 2.658 238 Y HA 0.148 4.699 4.550 0.001 0.000 0.276 238 Y C 0.030 175.992 175.900 0.104 0.000 1.167 238 Y CA -0.440 57.694 58.100 0.057 0.000 1.230 238 Y CB 0.295 38.782 38.460 0.046 0.000 1.144 238 Y HN -0.187 nan 8.280 nan 0.000 0.529 239 D N 0.635 121.125 120.400 0.150 0.000 2.716 239 D HA -0.177 4.464 4.640 0.001 0.000 0.239 239 D C -0.597 175.796 176.300 0.156 0.000 1.125 239 D CA 0.604 54.684 54.000 0.134 0.000 0.681 239 D CB -0.859 40.014 40.800 0.122 0.000 1.070 239 D HN 0.185 nan 8.370 nan 0.000 0.432 240 I N 1.076 121.738 120.570 0.153 0.000 2.354 240 I HA 0.131 4.302 4.170 0.001 0.000 0.292 240 I C 1.033 177.188 176.117 0.063 0.000 0.989 240 I CA -0.489 60.877 61.300 0.112 0.000 1.188 240 I CB 1.680 39.733 38.000 0.089 0.000 1.342 240 I HN 0.010 nan 8.210 nan 0.000 0.457 241 Q N 5.757 125.593 119.800 0.062 0.000 2.289 241 Q HA 0.269 4.610 4.340 0.001 0.000 0.273 241 Q C -0.922 175.121 176.000 0.072 0.000 1.029 241 Q CA 0.126 55.993 55.803 0.106 0.000 0.896 241 Q CB 0.636 29.484 28.738 0.183 0.000 1.182 241 Q HN 0.471 nan 8.270 nan 0.000 0.385 242 I N 3.864 124.478 120.570 0.073 0.000 2.336 242 I HA 0.109 4.279 4.170 0.001 0.000 0.292 242 I C 0.934 177.089 176.117 0.064 0.000 0.991 242 I CA -0.203 61.117 61.300 0.035 0.000 1.227 242 I CB 1.590 39.634 38.000 0.073 0.000 1.366 242 I HN 0.820 nan 8.210 nan 0.000 0.466 243 E N 5.282 125.477 120.200 -0.008 0.000 2.079 243 E HA 0.286 4.637 4.350 0.001 0.000 0.191 243 E C 0.245 176.922 176.600 0.129 0.000 0.961 243 E CA 0.398 56.832 56.400 0.056 0.000 0.823 243 E CB 0.540 30.169 29.700 -0.119 0.000 0.789 243 E HN 0.754 nan 8.360 nan 0.000 0.459 244 A N -0.651 122.283 122.820 0.189 0.000 2.608 244 A HA 0.607 4.928 4.320 0.001 0.000 0.292 244 A C -0.264 177.514 177.584 0.324 0.000 1.066 244 A CA -0.188 52.006 52.037 0.261 0.000 0.676 244 A CB 1.177 20.345 19.000 0.280 0.000 1.277 244 A HN 0.492 nan 8.150 nan 0.000 0.413 245 G N -0.090 108.836 108.800 0.211 0.000 2.661 245 G HA2 0.246 4.207 3.960 0.001 0.000 0.685 245 G HA3 0.246 4.207 3.960 0.001 0.000 0.685 245 G C -3.270 171.564 174.900 -0.110 0.000 1.298 245 G CA -0.380 44.646 45.100 -0.122 0.000 0.855 245 G HN 0.904 nan 8.290 nan 0.000 0.560 246 P HA 0.498 nan 4.420 nan 0.000 0.276 246 P C -0.294 176.678 177.300 -0.546 0.000 1.230 246 P CA 0.081 62.948 63.100 -0.388 0.000 0.776 246 P CB 1.369 32.924 31.700 -0.241 0.000 0.888 247 D N 0.949 120.753 120.400 -0.993 0.000 2.992 247 D HA 0.277 4.917 4.640 0.001 0.000 0.349 247 D C -1.556 174.154 176.300 -0.983 0.000 1.393 247 D CA -0.433 53.061 54.000 -0.842 0.000 0.887 247 D CB 1.360 41.767 40.800 -0.656 0.000 1.447 247 D HN 0.180 nan 8.370 nan 0.000 0.524 248 K N 0.802 120.912 120.400 -0.485 0.000 2.482 248 K HA 0.302 4.623 4.320 0.001 0.000 0.251 248 K C -1.166 175.496 176.600 0.103 0.000 0.936 248 K CA -0.537 55.642 56.287 -0.180 0.000 0.791 248 K CB 1.034 33.461 32.500 -0.122 0.000 1.213 248 K HN 0.371 nan 8.250 nan 0.000 0.428 249 H N 2.417 121.670 119.070 0.304 0.000 2.722 249 H HA 0.060 4.616 4.556 0.001 0.000 0.328 249 H C 1.175 176.467 175.328 -0.061 0.000 1.067 249 H CA 0.701 56.794 56.048 0.074 0.000 1.447 249 H CB 1.817 31.537 29.762 -0.070 0.000 1.469 249 H HN 1.007 nan 8.280 nan 0.000 0.544 250 G N 3.988 112.777 108.800 -0.018 0.000 2.418 250 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 250 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 250 G C 0.857 175.647 174.900 -0.183 0.000 1.158 250 G CA -0.020 45.057 45.100 -0.039 0.000 0.771 250 G HN 0.581 nan 8.290 nan 0.000 0.545 251 I N 2.287 122.484 120.570 -0.622 0.000 2.581 251 I HA 0.085 4.256 4.170 0.001 0.000 0.285 251 I C 1.581 177.405 176.117 -0.490 0.000 1.129 251 I CA 1.120 61.917 61.300 -0.839 0.000 1.397 251 I CB 0.394 37.567 38.000 -1.379 0.000 1.399 251 I HN 0.442 nan 8.210 nan 0.000 0.537 252 T N 1.366 115.771 114.554 -0.249 0.000 6.974 252 T HA -0.322 4.029 4.350 0.001 0.000 0.287 252 T C 0.493 175.290 174.700 0.162 0.000 2.146 252 T CA 0.920 63.008 62.100 -0.019 0.000 3.451 252 T CB -1.963 66.809 68.868 -0.160 0.000 1.630 252 T HN 0.794 nan 8.240 nan 0.000 1.173 253 Q N 0.290 120.151 119.800 0.102 0.000 2.417 253 Q HA -0.145 4.196 4.340 0.001 0.000 0.350 253 Q C -0.607 175.483 176.000 0.149 0.000 1.364 253 Q CA 0.903 56.784 55.803 0.130 0.000 1.024 253 Q CB -1.837 26.993 28.738 0.154 0.000 1.235 253 Q HN 0.877 nan 8.270 nan 0.000 0.388 254 S N 1.010 116.809 115.700 0.164 0.000 2.449 254 S HA 0.287 4.758 4.470 0.001 0.000 0.310 254 S C -0.105 174.448 174.600 -0.078 0.000 1.096 254 S CA -0.791 57.444 58.200 0.058 0.000 1.095 254 S CB 1.600 65.041 63.200 0.401 0.000 1.007 254 S HN 0.242 nan 8.310 nan 0.000 0.474 255 Q N 2.658 122.230 119.800 -0.379 0.000 2.307 255 Q HA 0.352 4.693 4.340 0.001 0.000 0.259 255 Q C -0.701 175.095 176.000 -0.341 0.000 0.998 255 Q CA -0.049 55.533 55.803 -0.369 0.000 0.923 255 Q CB 0.272 28.796 28.738 -0.356 0.000 1.196 255 Q HN 0.667 nan 8.270 nan 0.000 0.416 256 F N 1.257 120.997 119.950 -0.351 0.000 2.556 256 F HA 0.819 5.346 4.527 0.001 0.000 0.327 256 F C -1.295 174.282 175.800 -0.372 0.000 1.059 256 F CA -1.737 56.030 58.000 -0.389 0.000 0.953 256 F CB 1.035 39.718 39.000 -0.528 0.000 1.227 256 F HN 0.295 nan 8.300 nan 0.000 0.478 257 L N 3.211 124.320 121.223 -0.190 0.000 2.596 257 L HA 0.493 4.833 4.340 0.001 0.000 0.265 257 L C -2.362 174.395 176.870 -0.188 0.000 0.962 257 L CA -0.591 54.188 54.840 -0.102 0.000 0.891 257 L CB 1.165 43.236 42.059 0.020 0.000 1.248 257 L HN 0.642 nan 8.230 nan 0.000 0.410 258 Y N 4.683 125.060 120.300 0.129 0.000 2.341 258 Y HA 0.774 5.324 4.550 0.001 0.000 0.337 258 Y C 0.333 176.095 175.900 -0.230 0.000 1.014 258 Y CA -0.531 57.534 58.100 -0.058 0.000 1.111 258 Y CB 1.905 40.317 38.460 -0.080 0.000 1.194 258 Y HN 0.510 nan 8.280 nan 0.000 0.462 259 V N -0.596 119.183 119.914 -0.225 0.000 3.181 259 V HA 0.670 4.790 4.120 0.001 0.000 0.308 259 V C -1.532 174.221 176.094 -0.569 0.000 1.214 259 V CA -1.477 60.566 62.300 -0.428 0.000 1.053 259 V CB 2.397 33.908 31.823 -0.519 0.000 1.069 259 V HN 0.395 nan 8.190 nan 0.000 0.441 260 F N 1.520 121.340 119.950 -0.217 0.000 2.402 260 F HA 0.684 5.212 4.527 0.001 0.000 0.355 260 F C 0.419 175.975 175.800 -0.407 0.000 1.123 260 F CA -0.586 57.269 58.000 -0.241 0.000 1.021 260 F CB 1.466 40.347 39.000 -0.197 0.000 1.160 260 F HN 0.854 nan 8.300 nan 0.000 0.451 261 E N 3.988 123.933 120.200 -0.425 0.000 2.392 261 E HA 0.255 4.606 4.350 0.001 0.000 0.259 261 E C -2.262 174.154 176.600 -0.305 0.000 1.108 261 E CA -1.556 54.342 56.400 -0.838 0.000 0.916 261 E CB 0.041 29.037 29.700 -1.175 0.000 0.989 261 E HN 0.244 nan 8.360 nan 0.000 0.432 262 P HA -0.207 nan 4.420 nan 0.000 0.218 262 P C 1.150 178.432 177.300 -0.030 0.000 1.152 262 P CA 2.194 65.262 63.100 -0.054 0.000 0.857 262 P CB 0.000 31.706 31.700 0.010 0.000 0.787 263 G N -2.219 106.567 108.800 -0.024 0.000 2.534 263 G HA2 0.138 4.098 3.960 0.001 0.000 0.217 263 G HA3 0.138 4.098 3.960 0.001 0.000 0.217 263 G C 1.173 176.088 174.900 0.025 0.000 1.128 263 G CA 0.751 45.861 45.100 0.018 0.000 0.784 263 G HN 0.471 nan 8.290 nan 0.000 0.542 264 G N -0.804 108.006 108.800 0.017 0.000 2.211 264 G HA2 -0.222 3.739 3.960 0.001 0.000 0.201 264 G HA3 -0.222 3.739 3.960 0.001 0.000 0.201 264 G C 0.104 175.117 174.900 0.190 0.000 0.997 264 G CA -0.082 45.054 45.100 0.059 0.000 0.652 264 G HN 0.578 nan 8.290 nan 0.000 0.500 265 N N 0.386 119.174 118.700 0.146 0.000 2.530 265 N HA 0.495 5.236 4.740 0.001 0.000 0.277 265 N C 0.272 175.925 175.510 0.239 0.000 1.168 265 N CA -0.383 52.775 53.050 0.179 0.000 0.979 265 N CB 0.713 39.278 38.487 0.129 0.000 1.141 265 N HN 0.384 nan 8.380 nan 0.000 0.459 266 R N 2.056 122.710 120.500 0.256 0.000 2.265 266 R HA 0.348 4.689 4.340 0.001 0.000 0.314 266 R C -1.195 175.199 176.300 0.156 0.000 1.053 266 R CA -0.328 55.850 56.100 0.130 0.000 0.931 266 R CB 0.226 30.555 30.300 0.048 0.000 1.024 266 R HN 0.461 nan 8.270 nan 0.000 0.457 267 I N 2.797 123.427 120.570 0.100 0.000 2.509 267 I HA 0.271 4.442 4.170 0.001 0.000 0.293 267 I C -0.228 176.025 176.117 0.227 0.000 1.020 267 I CA -0.454 60.999 61.300 0.255 0.000 1.088 267 I CB 1.922 40.112 38.000 0.318 0.000 1.267 267 I HN 0.603 nan 8.210 nan 0.000 0.430 268 E N 5.539 125.904 120.200 0.275 0.000 2.183 268 E HA 0.486 4.836 4.350 0.001 0.000 0.271 268 E C -1.638 175.082 176.600 0.200 0.000 0.919 268 E CA -0.706 55.772 56.400 0.130 0.000 0.781 268 E CB 1.262 31.006 29.700 0.072 0.000 1.140 268 E HN 0.332 nan 8.360 nan 0.000 0.402 269 L N 5.114 126.427 121.223 0.150 0.000 2.272 269 L HA 0.399 4.740 4.340 0.001 0.000 0.289 269 L C -0.598 176.398 176.870 0.209 0.000 1.032 269 L CA -0.403 54.537 54.840 0.167 0.000 0.810 269 L CB 0.565 42.782 42.059 0.263 0.000 1.205 269 L HN 0.597 nan 8.230 nan 0.000 0.422 270 F N 1.986 121.975 119.950 0.064 0.000 2.415 270 F HA 0.628 5.155 4.527 0.001 0.000 0.348 270 F C 0.884 176.718 175.800 0.057 0.000 1.119 270 F CA -0.230 57.848 58.000 0.130 0.000 1.069 270 F CB 1.683 40.836 39.000 0.256 0.000 1.124 270 F HN 0.562 nan 8.300 nan 0.000 0.472 271 G N 4.139 112.777 108.800 -0.270 0.000 3.152 271 G HA2 0.103 4.063 3.960 0.001 0.000 0.157 271 G HA3 0.103 4.063 3.960 0.001 0.000 0.157 271 G C -0.470 174.290 174.900 -0.233 0.000 1.786 271 G CA -0.528 44.444 45.100 -0.213 0.000 1.055 271 G HN 0.635 nan 8.290 nan 0.000 0.528 272 E N 0.242 120.334 120.200 -0.181 0.000 2.442 272 E HA 0.252 4.602 4.350 0.001 0.000 0.262 272 E C 1.520 178.241 176.600 0.202 0.000 1.004 272 E CA 0.104 56.500 56.400 -0.006 0.000 0.928 272 E CB 1.138 30.828 29.700 -0.017 0.000 0.937 272 E HN 0.418 nan 8.360 nan 0.000 0.446 273 A N 3.850 126.960 122.820 0.483 0.000 1.958 273 A HA -0.145 4.175 4.320 0.001 0.000 0.221 273 A C 1.435 179.295 177.584 0.460 0.000 1.178 273 A CA 1.920 54.355 52.037 0.664 0.000 0.642 273 A CB -1.056 18.207 19.000 0.438 0.000 0.816 273 A HN 1.014 nan 8.150 nan 0.000 0.453 274 G N -2.045 106.917 108.800 0.270 0.000 2.554 274 G HA2 -0.266 3.695 3.960 0.001 0.000 0.253 274 G HA3 -0.266 3.695 3.960 0.001 0.000 0.253 274 G C 0.038 175.080 174.900 0.237 0.000 1.172 274 G CA 0.206 45.442 45.100 0.226 0.000 0.950 274 G HN 1.306 nan 8.290 nan 0.000 0.557 275 Y N 2.218 122.604 120.300 0.142 0.000 2.383 275 Y HA 0.693 5.244 4.550 0.001 0.000 0.344 275 Y C 0.577 176.540 175.900 0.105 0.000 0.986 275 Y CA -0.869 57.279 58.100 0.079 0.000 1.175 275 Y CB 0.341 38.816 38.460 0.025 0.000 1.152 275 Y HN 0.512 nan 8.280 nan 0.000 0.511 276 L N 6.584 127.547 121.223 -0.435 0.000 2.312 276 L HA 0.228 4.568 4.340 0.001 0.000 0.281 276 L C -0.396 176.116 176.870 -0.596 0.000 1.070 276 L CA -0.858 53.817 54.840 -0.275 0.000 0.805 276 L CB 0.708 42.683 42.059 -0.139 0.000 1.174 276 L HN 0.647 nan 8.230 nan 0.000 0.434 277 H N 3.824 122.748 119.070 -0.242 0.000 3.045 277 H HA 0.076 4.632 4.556 0.001 0.000 0.254 277 H C 0.580 175.867 175.328 -0.070 0.000 1.747 277 H CA -0.338 55.639 56.048 -0.118 0.000 1.444 277 H CB 0.429 30.236 29.762 0.074 0.000 1.778 277 H HN 0.393 nan 8.280 nan 0.000 0.544 278 L N 0.446 121.620 121.223 -0.082 0.000 2.072 278 L HA -0.072 4.269 4.340 0.001 0.000 0.205 278 L C 0.935 177.829 176.870 0.040 0.000 1.079 278 L CA 1.133 55.962 54.840 -0.018 0.000 0.752 278 L CB -0.464 41.562 42.059 -0.055 0.000 0.906 278 L HN 0.566 nan 8.230 nan 0.000 0.436 279 D N 1.320 121.754 120.400 0.056 0.000 2.389 279 D HA -0.017 4.623 4.640 0.001 0.000 0.263 279 D C -1.432 174.935 176.300 0.112 0.000 1.255 279 D CA -1.310 52.741 54.000 0.085 0.000 0.914 279 D CB 1.088 41.949 40.800 0.102 0.000 1.116 279 D HN 0.150 nan 8.370 nan 0.000 0.502 280 P HA 0.000 nan 4.420 nan 0.000 0.241 280 P C 0.152 177.507 177.300 0.091 0.000 1.191 280 P CA 0.395 63.558 63.100 0.106 0.000 0.771 280 P CB 0.570 32.336 31.700 0.110 0.000 0.929 281 D N -0.256 120.196 120.400 0.087 0.000 2.650 281 D HA 0.275 4.916 4.640 0.001 0.000 0.265 281 D C -0.151 176.197 176.300 0.080 0.000 1.339 281 D CA -0.559 53.484 54.000 0.073 0.000 0.816 281 D CB -0.066 40.769 40.800 0.059 0.000 1.091 281 D HN -0.038 nan 8.370 nan 0.000 0.483 282 A N 0.716 123.602 122.820 0.111 0.000 2.401 282 A HA 0.358 4.679 4.320 0.001 0.000 0.259 282 A C 0.561 178.211 177.584 0.109 0.000 1.103 282 A CA -0.298 51.812 52.037 0.122 0.000 0.789 282 A CB 0.455 19.567 19.000 0.186 0.000 1.035 282 A HN 0.124 nan 8.150 nan 0.000 0.491 283 E N 1.462 121.712 120.200 0.083 0.000 2.383 283 E HA 0.147 4.497 4.350 0.001 0.000 0.264 283 E C 0.135 176.788 176.600 0.088 0.000 1.050 283 E CA 0.140 56.582 56.400 0.069 0.000 0.896 283 E CB 0.468 30.194 29.700 0.043 0.000 0.982 283 E HN 0.632 nan 8.360 nan 0.000 0.424 284 T N 3.644 118.251 114.554 0.089 0.000 2.934 284 T HA 0.018 4.369 4.350 0.001 0.000 0.306 284 T C 0.345 175.100 174.700 0.092 0.000 1.042 284 T CA 0.049 62.216 62.100 0.112 0.000 1.145 284 T CB 0.288 69.220 68.868 0.106 0.000 0.982 284 T HN -0.008 nan 8.240 nan 0.000 0.544 285 K N 3.574 124.044 120.400 0.116 0.000 2.248 285 K HA 0.326 4.647 4.320 0.001 0.000 0.281 285 K C 0.003 176.653 176.600 0.083 0.000 1.054 285 K CA -0.325 55.983 56.287 0.035 0.000 0.903 285 K CB 1.301 33.808 32.500 0.012 0.000 1.077 285 K HN 0.493 nan 8.250 nan 0.000 0.474 286 T N 3.143 117.693 114.554 -0.006 0.000 2.771 286 T HA 0.356 4.707 4.350 0.001 0.000 0.281 286 T C -0.502 174.197 174.700 -0.002 0.000 0.982 286 T CA -0.563 61.587 62.100 0.084 0.000 0.978 286 T CB 0.352 69.261 68.868 0.068 0.000 0.930 286 T HN 0.313 nan 8.240 nan 0.000 0.447 287 W N 2.373 123.703 121.300 0.049 0.000 2.496 287 W HA 0.488 5.149 4.660 0.001 0.000 0.327 287 W C 0.655 177.203 176.519 0.049 0.000 1.086 287 W CA -0.847 56.519 57.345 0.035 0.000 1.222 287 W CB 0.771 30.243 29.460 0.019 0.000 1.304 287 W HN 0.424 nan 8.180 nan 0.000 0.547 291 D N 0.509 120.966 120.400 0.095 0.000 2.849 291 D HA 0.444 5.085 4.640 0.001 0.000 0.314 291 D C -0.061 176.347 176.300 0.181 0.000 1.210 291 D CA -0.306 53.759 54.000 0.107 0.000 0.756 291 D CB 0.428 41.277 40.800 0.082 0.000 1.222 291 D HN 0.231 nan 8.370 nan 0.000 0.521 292 I N 0.327 120.994 120.570 0.162 0.000 4.018 292 I HA 0.146 4.317 4.170 0.001 0.000 0.337 292 I C 1.147 177.340 176.117 0.127 0.000 1.327 292 I CA 0.140 61.548 61.300 0.180 0.000 1.100 292 I CB 0.311 38.385 38.000 0.122 0.000 1.025 292 I HN 0.004 nan 8.210 nan 0.000 0.396 293 D N 0.490 120.961 120.400 0.118 0.000 2.160 293 D HA -0.238 4.402 4.640 0.001 0.000 0.189 293 D C 1.970 178.329 176.300 0.098 0.000 1.003 293 D CA 2.323 56.382 54.000 0.097 0.000 0.846 293 D CB -0.595 40.256 40.800 0.086 0.000 0.949 293 D HN 0.248 nan 8.370 nan 0.000 0.446 294 T N 0.014 114.653 114.554 0.143 0.000 2.788 294 T HA -0.077 4.274 4.350 0.001 0.000 0.268 294 T C 1.982 176.713 174.700 0.053 0.000 1.044 294 T CA 1.462 63.651 62.100 0.149 0.000 1.139 294 T CB -0.696 68.317 68.868 0.241 0.000 0.867 294 T HN 0.317 nan 8.240 nan 0.000 0.454 295 G N 1.393 110.149 108.800 -0.074 0.000 2.440 295 G HA2 -0.130 3.831 3.960 0.001 0.000 0.218 295 G HA3 -0.130 3.831 3.960 0.001 0.000 0.218 295 G C 1.466 176.147 174.900 -0.365 0.000 1.154 295 G CA 0.504 45.188 45.100 -0.693 0.000 0.767 295 G HN 0.446 nan 8.290 nan 0.000 0.552 296 L N -0.090 121.065 121.223 -0.115 0.000 2.072 296 L HA 0.329 4.670 4.340 0.001 0.000 0.205 296 L C 1.259 178.232 176.870 0.171 0.000 1.079 296 L CA 0.886 55.736 54.840 0.016 0.000 0.752 296 L CB -0.291 41.816 42.059 0.081 0.000 0.906 296 L HN 0.333 nan 8.230 nan 0.000 0.436 297 A N -1.640 121.257 122.820 0.128 0.000 2.532 297 A HA 0.437 4.757 4.320 0.001 0.000 0.296 297 A C 0.170 177.810 177.584 0.093 0.000 1.058 297 A CA -0.598 51.537 52.037 0.164 0.000 0.729 297 A CB 0.992 20.109 19.000 0.195 0.000 1.285 297 A HN -0.176 nan 8.150 nan 0.000 0.396 298 V N 2.156 122.110 119.914 0.067 0.000 2.379 298 V HA 0.040 4.161 4.120 0.001 0.000 0.245 298 V C 1.993 178.101 176.094 0.023 0.000 1.044 298 V CA 2.413 64.737 62.300 0.042 0.000 1.036 298 V CB -0.957 30.879 31.823 0.021 0.000 0.664 298 V HN 1.069 nan 8.190 nan 0.000 0.453 299 G N -0.605 108.195 108.800 0.001 0.000 2.504 299 G HA2 0.385 4.346 3.960 0.001 0.000 0.257 299 G HA3 0.385 4.346 3.960 0.001 0.000 0.257 299 G C 0.992 175.901 174.900 0.015 0.000 1.451 299 G CA 0.202 45.295 45.100 -0.012 0.000 1.059 299 G HN 0.404 nan 8.290 nan 0.000 0.550 300 G N -0.735 108.070 108.800 0.008 0.000 3.088 300 G HA2 0.424 4.385 3.960 0.001 0.000 0.212 300 G HA3 0.424 4.385 3.960 0.001 0.000 0.212 300 G C 0.805 175.733 174.900 0.046 0.000 1.173 300 G CA 0.866 45.982 45.100 0.027 0.000 0.779 300 G HN 0.903 nan 8.290 nan 0.000 0.540 301 A N 0.702 123.554 122.820 0.054 0.000 2.531 301 A HA 0.483 4.804 4.320 0.001 0.000 0.236 301 A C 0.187 177.844 177.584 0.123 0.000 1.062 301 A CA 0.387 52.483 52.037 0.099 0.000 0.760 301 A CB 0.423 19.520 19.000 0.163 0.000 0.995 301 A HN 0.126 nan 8.150 nan 0.000 0.501 302 K N 2.314 122.788 120.400 0.124 0.000 2.376 302 K HA 0.440 4.761 4.320 0.001 0.000 0.257 302 K C -1.168 175.514 176.600 0.137 0.000 0.939 302 K CA -0.237 56.129 56.287 0.131 0.000 0.809 302 K CB 1.651 34.225 32.500 0.122 0.000 1.121 302 K HN 0.616 nan 8.250 nan 0.000 0.425 303 L N 4.641 125.950 121.223 0.143 0.000 2.261 303 L HA 0.297 4.638 4.340 0.001 0.000 0.289 303 L C -2.059 175.016 176.870 0.342 0.000 1.059 303 L CA -2.009 52.880 54.840 0.081 0.000 0.816 303 L CB 0.660 42.586 42.059 -0.221 0.000 1.191 303 L HN 0.167 nan 8.230 nan 0.000 0.431 304 P HA -0.108 nan 4.420 nan 0.000 0.266 304 P C 0.304 177.923 177.300 0.531 0.000 1.215 304 P CA -0.108 63.210 63.100 0.364 0.000 0.763 304 P CB 0.452 32.309 31.700 0.262 0.000 0.806 305 W N 4.705 126.256 121.300 0.419 0.000 2.402 305 W HA -0.153 4.508 4.660 0.001 0.000 0.286 305 W C 0.339 177.078 176.519 0.368 0.000 1.221 305 W CA 1.218 58.842 57.345 0.466 0.000 1.257 305 W CB -0.162 29.427 29.460 0.216 0.000 1.120 305 W HN 0.346 nan 8.180 nan 0.000 0.551 306 E N 0.610 120.995 120.200 0.309 0.000 2.401 306 E HA -0.160 4.191 4.350 0.001 0.000 0.199 306 E C 2.060 178.766 176.600 0.177 0.000 1.023 306 E CA 1.972 58.504 56.400 0.221 0.000 0.859 306 E CB -0.254 29.616 29.700 0.285 0.000 0.780 306 E HN 0.362 nan 8.360 nan 0.000 0.523 307 S N -1.968 113.815 115.700 0.139 0.000 3.552 307 S HA 0.011 4.482 4.470 0.001 0.000 0.251 307 S C 1.728 176.345 174.600 0.029 0.000 1.119 307 S CA -0.265 57.987 58.200 0.087 0.000 0.830 307 S CB -0.771 62.506 63.200 0.129 0.000 0.946 307 S HN 0.161 nan 8.310 nan 0.000 0.470 308 Y N 2.097 122.362 120.300 -0.058 0.000 2.128 308 Y HA 0.101 4.652 4.550 0.001 0.000 0.284 308 Y C 1.482 177.191 175.900 -0.318 0.000 1.154 308 Y CA 1.895 59.840 58.100 -0.259 0.000 1.149 308 Y CB -0.352 37.809 38.460 -0.497 0.000 0.976 308 Y HN 0.372 nan 8.280 nan 0.000 0.505 309 F N -1.252 118.671 119.950 -0.045 0.000 2.765 309 F HA 0.083 4.611 4.527 0.001 0.000 0.302 309 F C 1.889 177.432 175.800 -0.428 0.000 1.111 309 F CA 0.930 58.813 58.000 -0.194 0.000 1.359 309 F CB -0.085 38.885 39.000 -0.051 0.000 1.097 309 F HN 0.087 nan 8.300 nan 0.000 0.577 310 T N -4.796 109.558 114.554 -0.333 0.000 2.980 310 T HA 0.120 4.471 4.350 0.001 0.000 0.252 310 T C -0.044 174.468 174.700 -0.314 0.000 0.962 310 T CA -0.033 61.812 62.100 -0.425 0.000 0.932 310 T CB -0.545 67.871 68.868 -0.753 0.000 1.188 310 T HN 0.063 nan 8.240 nan 0.000 0.500 311 Y N 2.012 121.993 120.300 -0.533 0.000 2.313 311 Y HA 0.633 5.183 4.550 0.001 0.000 0.332 311 Y C 0.207 175.818 175.900 -0.482 0.000 1.071 311 Y CA -0.220 57.442 58.100 -0.730 0.000 1.169 311 Y CB 0.981 38.945 38.460 -0.826 0.000 1.192 311 Y HN 0.401 nan 8.280 nan 0.000 0.487 312 G N 2.461 110.648 108.800 -1.021 0.000 2.684 312 G HA2 0.515 4.476 3.960 0.001 0.000 0.290 312 G HA3 0.515 4.476 3.960 0.001 0.000 0.290 312 G C -1.530 172.874 174.900 -0.826 0.000 1.425 312 G CA -0.842 43.812 45.100 -0.742 0.000 0.822 312 G HN 0.708 nan 8.290 nan 0.000 0.482 313 T N -0.229 114.041 114.554 -0.474 0.000 2.856 313 T HA 0.784 5.135 4.350 0.001 0.000 0.283 313 T C -2.824 171.780 174.700 -0.160 0.000 1.008 313 T CA -1.907 60.001 62.100 -0.319 0.000 0.997 313 T CB 2.686 71.446 68.868 -0.180 0.000 0.992 313 T HN 0.437 nan 8.240 nan 0.000 0.454 314 P HA 0.270 nan 4.420 nan 0.000 0.275 314 P C -0.524 176.649 177.300 -0.212 0.000 1.228 314 P CA -0.299 62.721 63.100 -0.133 0.000 0.786 314 P CB 1.118 32.776 31.700 -0.070 0.000 0.927 315 S N 2.066 117.638 115.700 -0.213 0.000 2.472 315 S HA 0.458 4.929 4.470 0.001 0.000 0.303 315 S C -1.564 173.002 174.600 -0.057 0.000 1.099 315 S CA -1.778 56.301 58.200 -0.201 0.000 1.077 315 S CB 0.523 63.553 63.200 -0.284 0.000 1.031 315 S HN 0.190 nan 8.310 nan 0.000 0.487 316 P HA 0.027 nan 4.420 nan 0.000 0.216 316 P C -0.432 176.896 177.300 0.047 0.000 1.150 316 P CA 1.078 64.185 63.100 0.010 0.000 0.843 316 P CB 0.135 31.851 31.700 0.028 0.000 0.787 317 L N -1.741 119.547 121.223 0.108 0.000 2.330 317 L HA 0.348 4.689 4.340 0.001 0.000 0.271 317 L C 0.667 177.623 176.870 0.142 0.000 1.013 317 L CA -0.974 53.941 54.840 0.125 0.000 0.816 317 L CB 1.650 43.812 42.059 0.172 0.000 1.287 317 L HN -0.189 nan 8.230 nan 0.000 0.435 318 S N 0.550 116.303 115.700 0.088 0.000 2.584 318 S HA 0.063 4.534 4.470 0.001 0.000 0.270 318 S C 1.030 175.653 174.600 0.040 0.000 1.346 318 S CA -0.499 57.736 58.200 0.057 0.000 1.018 318 S CB 0.614 63.819 63.200 0.009 0.000 0.899 318 S HN 0.529 nan 8.310 nan 0.000 0.542 319 L N 3.461 124.621 121.223 -0.104 0.000 2.010 319 L HA -0.184 4.157 4.340 0.001 0.000 0.219 319 L C 1.780 178.506 176.870 -0.240 0.000 1.077 319 L CA 2.365 56.947 54.840 -0.430 0.000 0.773 319 L CB -1.045 40.544 42.059 -0.783 0.000 0.892 319 L HN 0.744 nan 8.230 nan 0.000 0.436 320 D N -0.991 119.317 120.400 -0.155 0.000 2.104 320 D HA -0.219 4.422 4.640 0.001 0.000 0.194 320 D C 2.267 178.560 176.300 -0.011 0.000 0.994 320 D CA 1.557 55.509 54.000 -0.081 0.000 0.830 320 D CB -0.209 40.556 40.800 -0.058 0.000 0.959 320 D HN 0.535 nan 8.370 nan 0.000 0.452 321 Q N -0.852 118.957 119.800 0.016 0.000 2.167 321 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 321 Q C 2.103 178.157 176.000 0.091 0.000 0.970 321 Q CA 0.881 56.709 55.803 0.042 0.000 0.855 321 Q CB -0.049 28.712 28.738 0.039 0.000 0.911 321 Q HN 0.467 nan 8.270 nan 0.000 0.438 322 H N 0.833 119.934 119.070 0.052 0.000 2.326 322 H HA -0.069 4.488 4.556 0.001 0.000 0.301 322 H C 1.870 177.313 175.328 0.191 0.000 1.081 322 H CA 1.403 57.550 56.048 0.165 0.000 1.334 322 H CB -0.006 29.845 29.762 0.148 0.000 1.385 322 H HN 0.233 nan 8.280 nan 0.000 0.504 323 I N 1.218 121.932 120.570 0.239 0.000 2.226 323 I HA -0.229 3.942 4.170 0.001 0.000 0.245 323 I C 3.065 179.254 176.117 0.120 0.000 1.100 323 I CA 1.522 62.932 61.300 0.184 0.000 1.374 323 I CB -0.642 37.404 38.000 0.077 0.000 1.057 323 I HN 0.431 nan 8.210 nan 0.000 0.413 324 E N 1.496 121.736 120.200 0.067 0.000 2.077 324 E HA -0.297 4.054 4.350 0.001 0.000 0.193 324 E C 2.162 178.766 176.600 0.006 0.000 0.989 324 E CA 1.709 58.131 56.400 0.037 0.000 0.800 324 E CB -0.560 29.149 29.700 0.016 0.000 0.746 324 E HN 0.538 nan 8.360 nan 0.000 0.452 325 K N -1.306 119.071 120.400 -0.038 0.000 2.026 325 K HA -0.110 4.211 4.320 0.001 0.000 0.208 325 K C 1.782 178.220 176.600 -0.269 0.000 1.048 325 K CA 1.641 57.817 56.287 -0.185 0.000 0.929 325 K CB -0.281 32.044 32.500 -0.293 0.000 0.713 325 K HN 0.497 nan 8.250 nan 0.000 0.439 326 Y N -0.056 120.191 120.300 -0.087 0.000 2.490 326 Y HA 0.178 4.729 4.550 0.001 0.000 0.281 326 Y C 1.885 177.906 175.900 0.201 0.000 1.174 326 Y CA 0.297 58.423 58.100 0.044 0.000 1.295 326 Y CB 0.121 38.520 38.460 -0.103 0.000 1.062 326 Y HN 0.192 nan 8.280 nan 0.000 0.522 327 A N -0.114 122.841 122.820 0.224 0.000 1.897 327 A HA -0.017 4.304 4.320 0.001 0.000 0.215 327 A C 1.446 179.126 177.584 0.160 0.000 1.181 327 A CA 1.615 53.780 52.037 0.213 0.000 0.620 327 A CB -1.284 17.799 19.000 0.139 0.000 0.821 327 A HN 0.519 nan 8.150 nan 0.000 0.443 328 H N 0.000 119.124 119.070 0.090 0.000 2.539 328 H HA 0.000 4.557 4.556 0.001 0.000 0.296 328 H CA 0.000 56.077 56.048 0.048 0.000 1.023 328 H CB 0.000 29.773 29.762 0.019 0.000 1.292 328 H HN 0.000 nan 8.280 nan 0.000 0.496