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 2dg1_1_A DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDMVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAMYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHMLRSTHP QFIPGTNQLI ICSNDIEMGG DATA SEQUENCE GSMLYTVNGF AKGHQSFQFQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.011 176.000 0.018 0.000 1.003 6 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 6 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 7 D N 1.204 121.621 120.400 0.028 0.000 2.488 7 D HA 0.081 4.720 4.640 -0.002 0.000 0.260 7 D C 0.357 176.673 176.300 0.027 0.000 1.273 7 D CA 0.349 54.368 54.000 0.031 0.000 0.912 7 D CB -0.123 40.697 40.800 0.033 0.000 0.982 7 D HN 0.242 nan 8.370 nan 0.000 0.492 8 L N 0.450 121.681 121.223 0.013 0.000 2.453 8 L HA 0.289 4.628 4.340 -0.002 0.000 0.261 8 L C -1.764 175.096 176.870 -0.018 0.000 1.179 8 L CA -2.060 52.780 54.840 0.001 0.000 0.813 8 L CB 0.086 42.134 42.059 -0.019 0.000 1.110 8 L HN -0.188 nan 8.230 nan 0.000 0.466 9 P HA 0.036 nan 4.420 nan 0.000 0.264 9 P C -0.997 176.238 177.300 -0.108 0.000 1.183 9 P CA 0.324 63.406 63.100 -0.030 0.000 0.763 9 P CB 0.541 32.225 31.700 -0.027 0.000 0.807 10 T N 3.170 117.634 114.554 -0.150 0.000 2.900 10 T HA 0.499 4.848 4.350 -0.002 0.000 0.295 10 T C -0.379 173.948 174.700 -0.621 0.000 1.044 10 T CA -0.602 61.239 62.100 -0.432 0.000 0.995 10 T CB 0.794 69.290 68.868 -0.619 0.000 1.072 10 T HN 0.121 nan 8.240 nan 0.000 0.473 11 L N 2.933 123.664 121.223 -0.821 0.000 2.275 11 L HA 0.607 4.946 4.340 -0.002 0.000 0.288 11 L C -1.026 175.173 176.870 -1.118 0.000 1.046 11 L CA -0.610 53.659 54.840 -0.952 0.000 0.805 11 L CB 0.524 41.733 42.059 -1.416 0.000 1.193 11 L HN 0.556 nan 8.230 nan 0.000 0.426 12 F N 0.872 120.602 119.950 -0.367 0.000 2.556 12 F HA 0.347 4.873 4.527 -0.002 0.000 0.327 12 F C -0.135 175.727 175.800 0.102 0.000 1.059 12 F CA -0.627 57.295 58.000 -0.130 0.000 0.953 12 F CB 1.099 40.080 39.000 -0.031 0.000 1.227 12 F HN 0.198 nan 8.300 nan 0.000 0.478 13 Y N 1.335 121.910 120.300 0.459 0.000 2.724 13 Y HA 0.247 4.796 4.550 -0.002 0.000 0.354 13 Y C 0.532 176.553 175.900 0.202 0.000 1.270 13 Y CA -0.524 57.763 58.100 0.311 0.000 1.902 13 Y CB -0.354 38.224 38.460 0.197 0.000 1.981 13 Y HN 0.458 nan 8.280 nan 0.000 0.428 14 S N -0.651 115.240 115.700 0.318 0.000 2.648 14 S HA 0.860 5.329 4.470 -0.002 0.000 0.305 14 S C 0.665 175.350 174.600 0.143 0.000 1.094 14 S CA -0.320 57.990 58.200 0.183 0.000 0.983 14 S CB 1.796 65.070 63.200 0.122 0.000 1.101 14 S HN 0.805 nan 8.310 nan 0.000 0.514 15 G N 2.076 110.929 108.800 0.088 0.000 2.594 15 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.297 15 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.297 15 G C 0.439 175.377 174.900 0.063 0.000 1.273 15 G CA 0.610 45.748 45.100 0.064 0.000 0.974 15 G HN 0.861 nan 8.290 nan 0.000 0.552 16 K N 0.402 120.833 120.400 0.052 0.000 2.515 16 K HA 0.096 4.415 4.320 -0.002 0.000 0.196 16 K C 2.637 179.262 176.600 0.042 0.000 1.038 16 K CA 0.989 57.297 56.287 0.035 0.000 0.967 16 K CB -0.133 32.385 32.500 0.029 0.000 0.780 16 K HN 0.269 nan 8.250 nan 0.000 0.483 17 S N 1.088 116.842 115.700 0.090 0.000 2.522 17 S HA -0.061 4.408 4.470 -0.002 0.000 0.227 17 S C 1.292 175.972 174.600 0.133 0.000 0.986 17 S CA 0.758 59.024 58.200 0.110 0.000 0.929 17 S CB -0.082 63.268 63.200 0.250 0.000 0.769 17 S HN 0.333 nan 8.310 nan 0.000 0.529 18 N N 1.061 119.832 118.700 0.118 0.000 2.236 18 N HA 0.136 4.875 4.740 -0.002 0.000 0.196 18 N C 0.200 175.687 175.510 -0.037 0.000 1.114 18 N CA -0.060 53.030 53.050 0.067 0.000 0.859 18 N CB 0.317 38.856 38.487 0.088 0.000 0.982 18 N HN 0.132 nan 8.380 nan 0.000 0.493 19 S N -1.081 114.593 115.700 -0.044 0.000 2.610 19 S HA 0.563 5.033 4.470 -0.002 0.000 0.273 19 S C 1.268 175.783 174.600 -0.142 0.000 1.274 19 S CA -0.157 57.989 58.200 -0.090 0.000 1.023 19 S CB 1.235 64.382 63.200 -0.088 0.000 0.962 19 S HN 0.295 nan 8.310 nan 0.000 0.523 20 A N 2.915 125.634 122.820 -0.168 0.000 1.968 20 A HA 0.142 4.461 4.320 -0.002 0.000 0.217 20 A C 0.994 178.344 177.584 -0.389 0.000 1.169 20 A CA 1.384 53.303 52.037 -0.197 0.000 0.638 20 A CB -0.437 18.472 19.000 -0.151 0.000 0.812 20 A HN 1.536 nan 8.150 nan 0.000 0.446 21 V N -2.704 116.903 119.914 -0.512 0.000 2.502 21 V HA 0.336 4.455 4.120 -0.002 0.000 0.261 21 V C -3.042 172.691 176.094 -0.603 0.000 0.996 21 V CA -2.077 59.572 62.300 -1.086 0.000 1.095 21 V CB 0.516 31.871 31.823 -0.781 0.000 1.325 21 V HN 0.242 nan 8.190 nan 0.000 0.574 22 P HA 0.313 nan 4.420 nan 0.000 0.267 22 P C -0.220 177.136 177.300 0.093 0.000 1.205 22 P CA 0.303 63.367 63.100 -0.059 0.000 0.765 22 P CB 1.523 33.218 31.700 -0.007 0.000 0.828 23 I N 5.483 126.097 120.570 0.073 0.000 2.287 23 I HA 0.415 4.584 4.170 -0.002 0.000 0.290 23 I C 0.666 176.838 176.117 0.091 0.000 1.069 23 I CA -0.251 61.116 61.300 0.111 0.000 1.237 23 I CB 0.260 38.304 38.000 0.074 0.000 1.418 23 I HN 0.344 nan 8.210 nan 0.000 0.481 24 I N 3.692 124.331 120.570 0.115 0.000 2.984 24 I HA 0.401 4.570 4.170 -0.002 0.000 0.303 24 I C -0.828 175.351 176.117 0.104 0.000 1.381 24 I CA -0.162 61.191 61.300 0.089 0.000 0.988 24 I CB 2.422 40.466 38.000 0.073 0.000 1.307 24 I HN 0.339 nan 8.210 nan 0.000 0.460 25 S N 2.838 118.587 115.700 0.082 0.000 2.651 25 S HA 0.334 4.803 4.470 -0.002 0.000 0.291 25 S C 0.604 175.255 174.600 0.085 0.000 1.141 25 S CA -0.678 57.575 58.200 0.088 0.000 1.027 25 S CB 1.789 65.026 63.200 0.063 0.000 1.043 25 S HN 0.688 nan 8.310 nan 0.000 0.530 26 E N 1.346 121.609 120.200 0.105 0.000 2.118 26 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 26 E C 1.980 178.615 176.600 0.057 0.000 0.992 26 E CA 1.553 58.008 56.400 0.091 0.000 0.804 26 E CB -0.170 29.607 29.700 0.128 0.000 0.741 26 E HN 0.701 nan 8.360 nan 0.000 0.458 27 S N 0.803 116.535 115.700 0.053 0.000 2.447 27 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 27 S C 1.512 176.132 174.600 0.033 0.000 1.006 27 S CA 0.927 59.150 58.200 0.039 0.000 0.957 27 S CB -0.158 63.063 63.200 0.036 0.000 0.773 27 S HN 0.279 nan 8.310 nan 0.000 0.507 28 E N 0.610 120.832 120.200 0.036 0.000 2.472 28 E HA 0.297 4.646 4.350 -0.002 0.000 0.196 28 E C -0.029 176.590 176.600 0.031 0.000 1.033 28 E CA -0.337 56.082 56.400 0.033 0.000 0.886 28 E CB 0.010 29.732 29.700 0.036 0.000 0.944 28 E HN 0.489 nan 8.360 nan 0.000 0.492 29 L N 2.232 123.471 121.223 0.027 0.000 2.483 29 L HA -0.027 4.312 4.340 -0.002 0.000 0.276 29 L C 0.810 177.695 176.870 0.024 0.000 1.213 29 L CA 0.044 54.895 54.840 0.018 0.000 0.843 29 L CB 0.200 42.252 42.059 -0.011 0.000 1.107 29 L HN 0.165 nan 8.230 nan 0.000 0.487 30 Q N 1.993 121.818 119.800 0.041 0.000 2.255 30 Q HA 0.068 4.407 4.340 -0.002 0.000 0.280 30 Q C -1.082 174.928 176.000 0.016 0.000 1.068 30 Q CA 0.244 56.076 55.803 0.048 0.000 0.911 30 Q CB 0.490 29.283 28.738 0.091 0.000 1.157 30 Q HN 0.606 nan 8.270 nan 0.000 0.380 31 T N 5.952 120.511 114.554 0.008 0.000 2.876 31 T HA 0.652 5.001 4.350 -0.002 0.000 0.289 31 T C -0.396 174.296 174.700 -0.014 0.000 1.014 31 T CA -0.662 61.432 62.100 -0.010 0.000 0.986 31 T CB 0.834 69.700 68.868 -0.003 0.000 1.021 31 T HN 0.658 nan 8.240 nan 0.000 0.458 32 I N -1.245 119.306 120.570 -0.032 0.000 2.969 32 I HA 0.773 4.942 4.170 -0.002 0.000 0.307 32 I C -0.900 175.196 176.117 -0.035 0.000 1.149 32 I CA -0.978 60.304 61.300 -0.031 0.000 1.008 32 I CB 2.578 40.546 38.000 -0.054 0.000 1.232 32 I HN 0.360 nan 8.210 nan 0.000 0.435 33 T N 3.056 117.594 114.554 -0.025 0.000 2.771 33 T HA 0.652 5.001 4.350 -0.002 0.000 0.281 33 T C 0.196 174.883 174.700 -0.021 0.000 0.982 33 T CA -0.354 61.727 62.100 -0.031 0.000 0.978 33 T CB 1.406 70.263 68.868 -0.019 0.000 0.930 33 T HN 0.828 nan 8.240 nan 0.000 0.447 34 A N 3.514 126.312 122.820 -0.037 0.000 2.466 34 A HA 0.394 4.713 4.320 -0.002 0.000 0.238 34 A C 0.418 178.071 177.584 0.116 0.000 1.074 34 A CA -0.295 51.752 52.037 0.018 0.000 0.774 34 A CB 0.239 19.240 19.000 0.001 0.000 1.015 34 A HN 0.719 nan 8.150 nan 0.000 0.498 35 E N 1.186 121.485 120.200 0.165 0.000 2.204 35 E HA 0.368 4.717 4.350 -0.002 0.000 0.276 35 E C -2.590 174.176 176.600 0.278 0.000 0.974 35 E CA -1.906 54.611 56.400 0.193 0.000 0.815 35 E CB 0.913 30.687 29.700 0.122 0.000 1.119 35 E HN 0.335 nan 8.360 nan 0.000 0.393 36 P HA -0.033 nan 4.420 nan 0.000 0.268 36 P C -0.297 177.047 177.300 0.073 0.000 1.204 36 P CA 0.231 63.324 63.100 -0.012 0.000 0.768 36 P CB 0.490 32.170 31.700 -0.034 0.000 0.842 37 W N 5.367 126.541 121.300 -0.209 0.000 3.298 37 W HA 0.415 5.074 4.660 -0.001 0.000 0.239 37 W C -0.955 175.483 176.519 -0.135 0.000 1.082 37 W CA 0.452 57.723 57.345 -0.123 0.000 1.711 37 W CB 0.409 29.819 29.460 -0.084 0.000 0.944 37 W HN 0.167 nan 8.180 nan 0.000 0.712 38 L N 1.521 122.668 121.223 -0.127 0.000 2.676 38 L HA 0.314 4.653 4.340 -0.002 0.000 0.262 38 L C -1.082 175.661 176.870 -0.212 0.000 0.932 38 L CA -0.669 53.996 54.840 -0.291 0.000 0.932 38 L CB 1.492 43.266 42.059 -0.476 0.000 1.355 38 L HN -0.013 nan 8.230 nan 0.000 0.421 39 E N 4.649 124.721 120.200 -0.212 0.000 2.194 39 E HA 0.217 4.566 4.350 -0.002 0.000 0.284 39 E C 0.481 176.963 176.600 -0.197 0.000 1.035 39 E CA -0.512 55.777 56.400 -0.185 0.000 0.836 39 E CB 0.778 30.389 29.700 -0.148 0.000 1.070 39 E HN 0.687 nan 8.360 nan 0.000 0.401 40 I N 2.341 122.779 120.570 -0.220 0.000 2.500 40 I HA -0.037 4.132 4.170 -0.002 0.000 0.252 40 I C 1.054 177.016 176.117 -0.259 0.000 1.142 40 I CA 0.880 61.987 61.300 -0.322 0.000 1.451 40 I CB -0.550 37.174 38.000 -0.459 0.000 1.093 40 I HN 0.377 nan 8.210 nan 0.000 0.430 41 S N -0.813 114.789 115.700 -0.163 0.000 2.586 41 S HA 0.287 4.756 4.470 -0.002 0.000 0.277 41 S C 0.202 174.771 174.600 -0.051 0.000 1.131 41 S CA -0.661 57.484 58.200 -0.091 0.000 0.848 41 S CB 1.181 64.345 63.200 -0.060 0.000 1.091 41 S HN 0.100 nan 8.310 nan 0.000 0.453 42 K N 1.073 121.457 120.400 -0.028 0.000 2.418 42 K HA 0.078 4.397 4.320 -0.002 0.000 0.195 42 K C 0.529 177.136 176.600 0.012 0.000 1.035 42 K CA 0.314 56.594 56.287 -0.012 0.000 1.003 42 K CB -0.029 32.464 32.500 -0.011 0.000 0.793 42 K HN 0.579 nan 8.250 nan 0.000 0.494 43 K N 0.445 120.857 120.400 0.020 0.000 2.098 43 K HA 0.269 4.588 4.320 -0.002 0.000 0.261 43 K C 0.073 176.708 176.600 0.058 0.000 0.987 43 K CA -0.692 55.621 56.287 0.043 0.000 0.916 43 K CB 1.171 33.702 32.500 0.052 0.000 1.039 43 K HN -0.127 nan 8.250 nan 0.000 0.455 44 G N 2.986 111.835 108.800 0.080 0.000 2.360 44 G HA2 0.362 4.321 3.960 -0.002 0.000 0.279 44 G HA3 0.362 4.321 3.960 -0.002 0.000 0.279 44 G C -0.596 174.384 174.900 0.133 0.000 1.189 44 G CA -0.678 44.485 45.100 0.105 0.000 0.941 44 G HN 0.460 nan 8.290 nan 0.000 0.445 45 L N 1.692 122.985 121.223 0.116 0.000 2.386 45 L HA 0.316 4.655 4.340 -0.002 0.000 0.271 45 L C 0.037 176.953 176.870 0.076 0.000 0.993 45 L CA -1.035 53.876 54.840 0.119 0.000 0.819 45 L CB 2.587 44.711 42.059 0.108 0.000 1.294 45 L HN 0.447 nan 8.230 nan 0.000 0.414 46 Q N 3.267 123.060 119.800 -0.012 0.000 2.815 46 Q HA 0.286 4.625 4.340 -0.002 0.000 0.235 46 Q C -0.751 175.189 176.000 -0.101 0.000 1.354 46 Q CA 0.078 55.795 55.803 -0.142 0.000 0.953 46 Q CB -0.216 28.102 28.738 -0.701 0.000 1.613 46 Q HN 0.444 nan 8.270 nan 0.000 0.572 47 L N 2.239 123.462 121.223 0.001 0.000 2.485 47 L HA 0.209 4.548 4.340 -0.002 0.000 0.275 47 L C 0.637 177.516 176.870 0.015 0.000 1.207 47 L CA 0.540 55.391 54.840 0.019 0.000 0.855 47 L CB 0.310 42.385 42.059 0.027 0.000 1.114 47 L HN 0.569 nan 8.230 nan 0.000 0.485 48 E N 0.483 120.683 120.200 0.000 0.000 2.432 48 E HA 0.247 4.596 4.350 -0.002 0.000 0.279 48 E C -0.147 176.393 176.600 -0.099 0.000 1.099 48 E CA 0.150 56.544 56.400 -0.009 0.000 0.859 48 E CB 1.763 31.444 29.700 -0.030 0.000 1.402 48 E HN 0.641 nan 8.360 nan 0.000 0.451 49 G N 1.333 109.991 108.800 -0.237 0.000 2.246 49 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.273 49 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.273 49 G C 0.187 174.844 174.900 -0.406 0.000 1.055 49 G CA 0.731 45.605 45.100 -0.376 0.000 0.851 49 G HN 0.203 nan 8.290 nan 0.000 0.500 50 L N 0.041 120.924 121.223 -0.566 0.000 2.525 50 L HA 0.269 4.608 4.340 -0.002 0.000 0.278 50 L C 0.820 177.584 176.870 -0.177 0.000 1.218 50 L CA 0.307 54.973 54.840 -0.290 0.000 0.878 50 L CB 0.478 42.443 42.059 -0.157 0.000 1.127 50 L HN 0.410 nan 8.230 nan 0.000 0.492 51 N N 2.406 121.034 118.700 -0.120 0.000 2.666 51 N HA 0.291 5.030 4.740 -0.002 0.000 0.260 51 N C -1.597 173.940 175.510 0.045 0.000 1.077 51 N CA -0.544 52.540 53.050 0.057 0.000 1.026 51 N CB 1.300 39.830 38.487 0.072 0.000 1.653 51 N HN 0.177 nan 8.380 nan 0.000 0.533 52 F N 1.598 121.695 119.950 0.244 0.000 2.399 52 F HA 0.253 4.779 4.527 -0.002 0.000 0.334 52 F C 1.046 176.991 175.800 0.242 0.000 1.097 52 F CA -0.408 57.771 58.000 0.299 0.000 1.076 52 F CB 0.848 40.057 39.000 0.349 0.000 1.162 52 F HN 0.431 nan 8.300 nan 0.000 0.495 53 D N 1.114 121.787 120.400 0.456 0.000 2.451 53 D HA 0.160 4.800 4.640 -0.002 0.000 0.259 53 D C 1.193 177.653 176.300 0.268 0.000 1.201 53 D CA -0.662 53.496 54.000 0.263 0.000 1.028 53 D CB 0.445 41.461 40.800 0.361 0.000 1.095 53 D HN 0.526 nan 8.370 nan 0.000 0.539 54 R N -0.911 119.665 120.500 0.127 0.000 2.211 54 R HA -0.169 4.170 4.340 -0.002 0.000 0.240 54 R C 1.310 177.774 176.300 0.272 0.000 1.144 54 R CA 1.368 57.598 56.100 0.217 0.000 0.992 54 R CB -0.024 30.330 30.300 0.089 0.000 0.869 54 R HN 0.535 nan 8.270 nan 0.000 0.462 55 Q N -1.168 118.773 119.800 0.235 0.000 2.280 55 Q HA 0.130 4.469 4.340 -0.002 0.000 0.202 55 Q C 0.533 176.665 176.000 0.220 0.000 0.903 55 Q CA 0.401 56.320 55.803 0.193 0.000 0.948 55 Q CB 1.113 29.943 28.738 0.154 0.000 1.058 55 Q HN 0.581 nan 8.270 nan 0.000 0.493 56 G N 1.058 110.047 108.800 0.316 0.000 2.153 56 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.252 56 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.252 56 G C -0.011 175.148 174.900 0.432 0.000 0.994 56 G CA -0.048 45.257 45.100 0.341 0.000 0.698 56 G HN 0.206 nan 8.290 nan 0.000 0.521 57 Q N -0.639 119.369 119.800 0.347 0.000 2.259 57 Q HA 0.603 4.942 4.340 -0.002 0.000 0.249 57 Q C 0.186 176.238 176.000 0.086 0.000 0.914 57 Q CA -0.834 55.079 55.803 0.183 0.000 0.904 57 Q CB 1.914 30.668 28.738 0.027 0.000 1.213 57 Q HN 0.428 nan 8.270 nan 0.000 0.428 58 L N 2.820 123.956 121.223 -0.146 0.000 2.290 58 L HA 0.423 4.762 4.340 -0.002 0.000 0.284 58 L C -1.341 175.268 176.870 -0.435 0.000 1.078 58 L CA 0.154 54.687 54.840 -0.512 0.000 0.815 58 L CB 0.115 41.868 42.059 -0.510 0.000 1.162 58 L HN 0.380 nan 8.230 nan 0.000 0.435 59 F N 5.923 125.735 119.950 -0.230 0.000 2.480 59 F HA 0.756 5.282 4.527 -0.002 0.000 0.329 59 F C 0.041 175.769 175.800 -0.120 0.000 1.091 59 F CA -0.399 57.544 58.000 -0.095 0.000 0.972 59 F CB 1.719 40.693 39.000 -0.042 0.000 1.150 59 F HN 0.551 nan 8.300 nan 0.000 0.467 60 L N 1.404 122.721 121.223 0.156 0.000 2.963 60 L HA 0.915 5.254 4.340 -0.002 0.000 0.273 60 L C -2.017 174.938 176.870 0.142 0.000 1.078 60 L CA -1.283 53.604 54.840 0.078 0.000 0.970 60 L CB 2.026 44.103 42.059 0.030 0.000 1.564 60 L HN 0.507 nan 8.230 nan 0.000 0.381 61 L N -1.810 119.481 121.223 0.113 0.000 2.801 61 L HA 0.884 5.223 4.340 -0.002 0.000 0.264 61 L C -1.759 175.178 176.870 0.112 0.000 1.086 61 L CA -0.412 54.479 54.840 0.085 0.000 0.920 61 L CB 1.182 43.199 42.059 -0.072 0.000 1.529 61 L HN 0.856 nan 8.230 nan 0.000 0.399 62 D N -1.548 118.887 120.400 0.058 0.000 2.646 62 D HA 0.588 5.227 4.640 -0.002 0.000 0.245 62 D C 0.364 176.603 176.300 -0.101 0.000 1.099 62 D CA -0.819 53.188 54.000 0.012 0.000 0.849 62 D CB 2.171 43.045 40.800 0.123 0.000 1.448 62 D HN 0.332 nan 8.370 nan 0.000 0.489 63 V N 1.375 121.134 119.914 -0.259 0.000 2.261 63 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 63 V C 1.644 177.666 176.094 -0.119 0.000 1.047 63 V CA 1.375 63.500 62.300 -0.293 0.000 1.015 63 V CB -0.886 30.611 31.823 -0.544 0.000 0.642 63 V HN 0.587 nan 8.190 nan 0.000 0.446 64 F N 0.520 120.523 119.950 0.087 0.000 2.293 64 F HA -0.005 4.520 4.527 -0.002 0.000 0.300 64 F C 2.381 178.209 175.800 0.047 0.000 1.086 64 F CA 0.858 58.909 58.000 0.084 0.000 1.375 64 F CB -0.686 38.375 39.000 0.101 0.000 1.045 64 F HN 0.250 nan 8.300 nan 0.000 0.516 65 E N -1.155 119.145 120.200 0.167 0.000 2.389 65 E HA 0.209 4.558 4.350 -0.002 0.000 0.199 65 E C 1.721 178.324 176.600 0.005 0.000 0.978 65 E CA 0.511 56.963 56.400 0.086 0.000 0.912 65 E CB 0.152 29.900 29.700 0.081 0.000 0.907 65 E HN 0.340 nan 8.360 nan 0.000 0.494 66 G N 2.501 111.285 108.800 -0.026 0.000 2.143 66 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.248 66 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.248 66 G C -0.051 174.733 174.900 -0.193 0.000 0.991 66 G CA -0.008 45.040 45.100 -0.086 0.000 0.689 66 G HN 0.132 nan 8.290 nan 0.000 0.522 67 N N 0.304 118.851 118.700 -0.254 0.000 2.492 67 N HA 0.306 5.046 4.740 -0.002 0.000 0.260 67 N C 0.332 175.414 175.510 -0.713 0.000 1.215 67 N CA 0.258 52.990 53.050 -0.531 0.000 0.923 67 N CB 0.779 38.832 38.487 -0.723 0.000 1.092 67 N HN 0.126 nan 8.380 nan 0.000 0.448 68 I N 3.187 123.277 120.570 -0.801 0.000 2.362 68 I HA 0.340 4.509 4.170 -0.002 0.000 0.289 68 I C -0.252 175.519 176.117 -0.577 0.000 0.994 68 I CA -0.418 60.488 61.300 -0.656 0.000 1.158 68 I CB 0.052 37.470 38.000 -0.969 0.000 1.315 68 I HN 0.224 nan 8.210 nan 0.000 0.451 69 F N 4.901 124.814 119.950 -0.062 0.000 2.458 69 F HA 0.541 5.066 4.527 -0.002 0.000 0.330 69 F C 0.470 176.209 175.800 -0.101 0.000 1.082 69 F CA -0.812 57.151 58.000 -0.062 0.000 0.995 69 F CB 1.626 40.580 39.000 -0.077 0.000 1.170 69 F HN 0.273 nan 8.300 nan 0.000 0.478 70 K N 2.876 123.270 120.400 -0.010 0.000 2.545 70 K HA 0.649 4.968 4.320 -0.002 0.000 0.252 70 K C -1.831 174.627 176.600 -0.236 0.000 0.948 70 K CA -0.506 55.529 56.287 -0.419 0.000 0.827 70 K CB 1.060 33.238 32.500 -0.537 0.000 1.128 70 K HN 0.529 nan 8.250 nan 0.000 0.429 71 I N 2.854 123.276 120.570 -0.247 0.000 2.493 71 I HA 0.250 4.419 4.170 -0.002 0.000 0.298 71 I C -0.125 175.944 176.117 -0.080 0.000 0.998 71 I CA -0.724 60.500 61.300 -0.127 0.000 1.137 71 I CB 1.692 39.651 38.000 -0.069 0.000 1.310 71 I HN 0.525 nan 8.210 nan 0.000 0.445 72 N N 7.055 125.725 118.700 -0.050 0.000 2.462 72 N HA 0.279 5.018 4.740 -0.002 0.000 0.242 72 N C -2.136 173.400 175.510 0.044 0.000 1.010 72 N CA -1.865 51.188 53.050 0.004 0.000 0.939 72 N CB 1.784 40.261 38.487 -0.017 0.000 1.127 72 N HN 0.215 nan 8.380 nan 0.000 0.509 73 P HA -0.114 nan 4.420 nan 0.000 0.216 73 P C 0.626 178.032 177.300 0.177 0.000 1.150 73 P CA 1.262 64.567 63.100 0.342 0.000 0.843 73 P CB 0.607 32.577 31.700 0.450 0.000 0.787 74 E N -1.159 119.103 120.200 0.103 0.000 2.008 74 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 74 E C 2.094 178.684 176.600 -0.017 0.000 0.986 74 E CA 1.942 58.373 56.400 0.051 0.000 0.807 74 E CB -1.232 28.496 29.700 0.047 0.000 0.766 74 E HN 0.278 nan 8.360 nan 0.000 0.450 75 T N -1.748 112.787 114.554 -0.032 0.000 3.023 75 T HA 0.003 4.352 4.350 -0.002 0.000 0.266 75 T C 0.640 175.269 174.700 -0.119 0.000 1.093 75 T CA 0.671 62.734 62.100 -0.062 0.000 1.129 75 T CB 0.045 68.887 68.868 -0.043 0.000 0.899 75 T HN -0.017 nan 8.240 nan 0.000 0.491 76 K N 0.447 120.751 120.400 -0.161 0.000 3.467 76 K HA -0.147 4.172 4.320 -0.002 0.000 0.309 76 K C -0.023 176.464 176.600 -0.188 0.000 1.350 76 K CA 0.856 56.986 56.287 -0.263 0.000 0.934 76 K CB -2.074 30.229 32.500 -0.328 0.000 1.312 76 K HN 0.833 nan 8.250 nan 0.000 0.461 77 E N 0.981 121.108 120.200 -0.121 0.000 2.376 77 E HA 0.229 4.578 4.350 -0.002 0.000 0.266 77 E C -0.293 176.255 176.600 -0.087 0.000 1.009 77 E CA -0.062 56.285 56.400 -0.089 0.000 0.902 77 E CB 0.447 30.113 29.700 -0.057 0.000 0.972 77 E HN 0.181 nan 8.360 nan 0.000 0.439 78 I N 4.852 125.378 120.570 -0.073 0.000 2.354 78 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 78 I C -0.002 176.124 176.117 0.015 0.000 0.989 78 I CA -0.610 60.662 61.300 -0.047 0.000 1.188 78 I CB 1.459 39.413 38.000 -0.077 0.000 1.342 78 I HN 0.341 nan 8.210 nan 0.000 0.457 79 K N 5.101 125.529 120.400 0.046 0.000 2.328 79 K HA 0.562 4.881 4.320 -0.002 0.000 0.246 79 K C -0.443 176.231 176.600 0.123 0.000 0.955 79 K CA -1.096 55.230 56.287 0.065 0.000 0.817 79 K CB 2.397 34.914 32.500 0.029 0.000 1.208 79 K HN 0.289 nan 8.250 nan 0.000 0.432 80 R N 3.186 123.733 120.500 0.078 0.000 2.564 80 R HA 0.177 4.517 4.340 -0.002 0.000 0.282 80 R C -1.905 174.396 176.300 0.001 0.000 1.573 80 R CA -1.921 54.163 56.100 -0.025 0.000 1.588 80 R CB 0.293 30.557 30.300 -0.059 0.000 1.154 80 R HN 0.555 nan 8.270 nan 0.000 0.606 81 P HA -0.130 nan 4.420 nan 0.000 0.214 81 P C 0.186 177.666 177.300 0.301 0.000 1.163 81 P CA 1.369 64.600 63.100 0.219 0.000 0.889 81 P CB 0.070 31.999 31.700 0.382 0.000 0.790 82 F N -3.098 116.839 119.950 -0.023 0.000 2.789 82 F HA 0.678 5.204 4.527 -0.001 0.000 0.319 82 F C -1.647 174.112 175.800 -0.068 0.000 1.168 82 F CA -1.858 56.120 58.000 -0.037 0.000 0.934 82 F CB 0.685 39.676 39.000 -0.014 0.000 1.375 82 F HN -0.360 nan 8.300 nan 0.000 0.480 83 V N 1.221 121.133 119.914 -0.002 0.000 2.656 83 V HA 0.526 4.645 4.120 -0.002 0.000 0.307 83 V C -0.128 175.979 176.094 0.022 0.000 1.051 83 V CA -0.922 61.299 62.300 -0.132 0.000 0.893 83 V CB 1.503 33.282 31.823 -0.072 0.000 0.999 83 V HN 1.004 nan 8.190 nan 0.000 0.426 84 S N 2.767 118.441 115.700 -0.044 0.000 2.546 84 S HA 0.012 4.481 4.470 -0.002 0.000 0.290 84 S C 1.240 175.815 174.600 -0.041 0.000 1.290 84 S CA -0.111 58.127 58.200 0.063 0.000 1.069 84 S CB 0.078 63.301 63.200 0.038 0.000 0.846 84 S HN 0.957 nan 8.310 nan 0.000 0.495 85 H N 3.161 122.059 119.070 -0.287 0.000 2.548 85 H HA 0.369 4.925 4.556 -0.001 0.000 0.265 85 H C -0.252 174.867 175.328 -0.348 0.000 0.969 85 H CA -0.178 55.692 56.048 -0.296 0.000 1.155 85 H CB 0.039 29.596 29.762 -0.341 0.000 1.394 85 H HN 0.287 nan 8.280 nan 0.000 0.570 86 K N 1.410 121.311 120.400 -0.832 0.000 2.207 86 K HA 0.568 4.888 4.320 -0.002 0.000 0.255 86 K C -0.230 176.107 176.600 -0.438 0.000 0.941 86 K CA -0.739 55.050 56.287 -0.831 0.000 0.825 86 K CB 2.639 34.175 32.500 -1.606 0.000 1.119 86 K HN 0.233 nan 8.250 nan 0.000 0.430 87 A N 2.870 125.522 122.820 -0.280 0.000 2.477 87 A HA 0.140 4.459 4.320 -0.002 0.000 0.246 87 A C 0.179 177.730 177.584 -0.055 0.000 1.078 87 A CA -0.084 51.874 52.037 -0.131 0.000 0.770 87 A CB -0.275 18.651 19.000 -0.123 0.000 1.011 87 A HN 0.855 nan 8.150 nan 0.000 0.494 88 N N 0.100 118.793 118.700 -0.012 0.000 2.696 88 N HA -0.110 4.629 4.740 -0.002 0.000 0.256 88 N C -2.611 172.935 175.510 0.061 0.000 1.031 88 N CA 1.111 54.190 53.050 0.049 0.000 0.730 88 N CB -1.474 37.026 38.487 0.021 0.000 0.894 88 N HN 0.597 nan 8.380 nan 0.000 0.544 89 P HA 0.205 nan 4.420 nan 0.000 0.275 89 P C 0.115 177.396 177.300 -0.031 0.000 1.228 89 P CA -0.100 63.032 63.100 0.054 0.000 0.786 89 P CB 1.326 33.042 31.700 0.026 0.000 0.927 90 A N 1.673 124.458 122.820 -0.058 0.000 2.427 90 A HA 0.630 4.949 4.320 -0.002 0.000 0.225 90 A C 0.542 178.081 177.584 -0.076 0.000 1.257 90 A CA 0.457 52.432 52.037 -0.103 0.000 0.985 90 A CB 0.220 19.111 19.000 -0.181 0.000 1.136 90 A HN 0.703 nan 8.150 nan 0.000 0.538 91 A N -0.375 122.399 122.820 -0.077 0.000 2.604 91 A HA 0.721 5.040 4.320 -0.002 0.000 0.295 91 A C -1.553 175.971 177.584 -0.099 0.000 1.067 91 A CA -0.318 51.677 52.037 -0.070 0.000 0.683 91 A CB 0.773 19.773 19.000 -0.001 0.000 1.281 91 A HN 0.269 nan 8.150 nan 0.000 0.407 92 I N 1.114 121.629 120.570 -0.093 0.000 2.447 92 I HA 0.435 4.604 4.170 -0.002 0.000 0.287 92 I C -0.800 175.307 176.117 -0.017 0.000 1.023 92 I CA -0.661 60.596 61.300 -0.073 0.000 1.083 92 I CB 2.231 40.194 38.000 -0.062 0.000 1.245 92 I HN 0.480 nan 8.210 nan 0.000 0.434 93 K N 6.536 126.950 120.400 0.024 0.000 2.463 93 K HA 0.594 4.913 4.320 -0.002 0.000 0.255 93 K C -0.834 175.897 176.600 0.219 0.000 0.942 93 K CA -0.301 56.048 56.287 0.104 0.000 0.814 93 K CB 1.649 34.156 32.500 0.010 0.000 1.122 93 K HN 0.443 nan 8.250 nan 0.000 0.425 94 I N 3.364 124.027 120.570 0.154 0.000 2.474 94 I HA 0.137 4.306 4.170 -0.002 0.000 0.287 94 I C 0.821 176.973 176.117 0.060 0.000 1.048 94 I CA -0.630 60.730 61.300 0.100 0.000 1.383 94 I CB 0.683 38.656 38.000 -0.045 0.000 1.412 94 I HN 0.541 nan 8.210 nan 0.000 0.531 95 H N 6.212 125.233 119.070 -0.082 0.000 2.546 95 H HA 0.096 4.651 4.556 -0.002 0.000 0.365 95 H C 0.732 175.782 175.328 -0.463 0.000 1.220 95 H CA 0.093 55.902 56.048 -0.399 0.000 1.386 95 H CB 1.302 30.956 29.762 -0.180 0.000 1.510 95 H HN 0.602 nan 8.280 nan 0.000 0.591 96 K N 0.948 120.775 120.400 -0.954 0.000 2.147 96 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 96 K C 0.651 177.125 176.600 -0.210 0.000 1.049 96 K CA 1.866 57.638 56.287 -0.859 0.000 0.936 96 K CB -0.025 31.621 32.500 -1.423 0.000 0.722 96 K HN 0.625 nan 8.250 nan 0.000 0.446 97 D N -1.501 119.014 120.400 0.193 0.000 2.336 97 D HA 0.049 4.688 4.640 -0.002 0.000 0.229 97 D C 1.028 177.334 176.300 0.010 0.000 1.061 97 D CA 0.750 54.780 54.000 0.051 0.000 0.875 97 D CB 0.311 41.106 40.800 -0.008 0.000 0.904 97 D HN 0.389 nan 8.370 nan 0.000 0.525 98 G N 0.020 108.824 108.800 0.006 0.000 2.241 98 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.244 98 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.244 98 G C 0.438 175.347 174.900 0.014 0.000 0.998 98 G CA -0.110 44.986 45.100 -0.007 0.000 0.621 98 G HN 0.460 nan 8.290 nan 0.000 0.519 99 R N -0.256 120.293 120.500 0.082 0.000 2.643 99 R HA 0.459 4.798 4.340 -0.002 0.000 0.270 99 R C -0.186 176.231 176.300 0.196 0.000 1.061 99 R CA -0.270 55.897 56.100 0.112 0.000 1.107 99 R CB 0.376 30.779 30.300 0.172 0.000 0.999 99 R HN 0.135 nan 8.270 nan 0.000 0.460 100 L N 3.770 125.033 121.223 0.067 0.000 2.264 100 L HA 0.289 4.628 4.340 -0.002 0.000 0.289 100 L C -0.668 176.255 176.870 0.088 0.000 1.044 100 L CA 0.276 55.149 54.840 0.053 0.000 0.807 100 L CB 0.568 42.576 42.059 -0.085 0.000 1.192 100 L HN 0.367 nan 8.230 nan 0.000 0.425 101 F N 3.358 123.252 119.950 -0.093 0.000 2.405 101 F HA 0.477 5.003 4.527 -0.002 0.000 0.355 101 F C 0.121 175.713 175.800 -0.346 0.000 1.121 101 F CA -0.728 57.146 58.000 -0.210 0.000 1.112 101 F CB 1.423 40.315 39.000 -0.180 0.000 1.126 101 F HN 0.016 nan 8.300 nan 0.000 0.481 102 V N 3.677 123.285 119.914 -0.510 0.000 2.357 102 V HA 0.283 4.402 4.120 -0.002 0.000 0.284 102 V C -0.330 175.525 176.094 -0.397 0.000 1.018 102 V CA -0.920 61.038 62.300 -0.571 0.000 0.841 102 V CB 1.192 32.372 31.823 -1.072 0.000 0.991 102 V HN 0.804 nan 8.190 nan 0.000 0.437 103 C N 6.159 125.329 119.300 -0.216 0.000 2.452 103 C HA 0.708 5.167 4.460 -0.002 0.000 0.379 103 C C -0.151 174.820 174.990 -0.033 0.000 1.275 103 C CA -0.666 58.249 59.018 -0.172 0.000 2.056 103 C CB -0.691 26.952 27.740 -0.162 0.000 2.506 103 C HN 0.882 nan 8.230 nan 0.000 0.560 104 Y N 0.118 120.338 120.300 -0.134 0.000 2.553 104 Y HA 0.660 5.209 4.550 -0.001 0.000 0.347 104 Y C -0.104 175.753 175.900 -0.073 0.000 1.019 104 Y CA -1.442 56.603 58.100 -0.091 0.000 1.032 104 Y CB 0.471 38.904 38.460 -0.044 0.000 1.284 104 Y HN 0.429 nan 8.280 nan 0.000 0.466 105 L N 2.616 123.869 121.223 0.050 0.000 2.529 105 L HA 0.338 4.677 4.340 -0.002 0.000 0.223 105 L C 1.588 178.429 176.870 -0.049 0.000 1.113 105 L CA 0.550 55.402 54.840 0.020 0.000 0.861 105 L CB -0.616 41.536 42.059 0.155 0.000 1.012 105 L HN 1.208 nan 8.230 nan 0.000 0.461 106 G N 2.232 111.041 108.800 0.014 0.000 2.591 106 G HA2 -0.434 3.525 3.960 -0.002 0.000 0.298 106 G HA3 -0.434 3.525 3.960 -0.002 0.000 0.298 106 G C 0.416 175.096 174.900 -0.367 0.000 1.195 106 G CA 0.552 45.622 45.100 -0.051 0.000 0.989 106 G HN 0.528 nan 8.290 nan 0.000 0.551 107 D N 0.331 120.588 120.400 -0.237 0.000 2.319 107 D HA 0.306 4.945 4.640 -0.002 0.000 0.230 107 D C 1.261 177.488 176.300 -0.122 0.000 1.094 107 D CA 0.637 54.485 54.000 -0.253 0.000 0.856 107 D CB -0.332 40.435 40.800 -0.055 0.000 0.915 107 D HN 0.788 nan 8.370 nan 0.000 0.517 108 F N -0.582 119.443 119.950 0.125 0.000 2.748 108 F HA -0.294 4.232 4.527 -0.001 0.000 0.370 108 F C 1.474 177.355 175.800 0.136 0.000 0.620 108 F CA 0.919 59.014 58.000 0.158 0.000 1.233 108 F CB -1.766 37.335 39.000 0.168 0.000 1.708 108 F HN 0.183 nan 8.300 nan 0.000 0.298 109 K N -0.818 119.714 120.400 0.220 0.000 2.344 109 K HA 0.334 4.653 4.320 -0.002 0.000 0.200 109 K C 1.645 178.304 176.600 0.098 0.000 1.132 109 K CA 1.128 57.507 56.287 0.155 0.000 0.935 109 K CB 0.525 33.097 32.500 0.120 0.000 1.089 109 K HN 0.281 nan 8.250 nan 0.000 0.496 110 S N -0.882 114.856 115.700 0.063 0.000 2.298 110 S HA -0.070 4.399 4.470 -0.002 0.000 0.249 110 S C 1.018 175.618 174.600 0.001 0.000 0.952 110 S CA 0.005 58.218 58.200 0.021 0.000 1.557 110 S CB -0.113 63.085 63.200 -0.004 0.000 1.218 110 S HN 0.137 nan 8.310 nan 0.000 0.613 111 T N 0.649 115.209 114.554 0.010 0.000 3.366 111 T HA 0.542 4.891 4.350 -0.002 0.000 0.249 111 T C 0.893 175.612 174.700 0.033 0.000 1.028 111 T CA 0.286 62.396 62.100 0.017 0.000 0.938 111 T CB -0.239 68.642 68.868 0.022 0.000 1.046 111 T HN 0.585 nan 8.240 nan 0.000 0.587 112 G N -0.543 108.225 108.800 -0.054 0.000 2.543 112 G HA2 0.701 4.660 3.960 -0.002 0.000 0.290 112 G HA3 0.701 4.660 3.960 -0.002 0.000 0.290 112 G C 0.088 174.649 174.900 -0.566 0.000 1.310 112 G CA -0.310 44.625 45.100 -0.275 0.000 1.025 112 G HN 0.820 nan 8.290 nan 0.000 0.502 113 G N -1.786 106.275 108.800 -1.232 0.000 2.356 113 G HA2 0.425 4.384 3.960 -0.002 0.000 0.281 113 G HA3 0.425 4.384 3.960 -0.002 0.000 0.281 113 G C -1.770 172.548 174.900 -0.969 0.000 1.246 113 G CA -0.709 43.846 45.100 -0.907 0.000 0.889 113 G HN 0.797 nan 8.290 nan 0.000 0.486 114 I N 0.915 121.255 120.570 -0.383 0.000 2.571 114 I HA 0.512 4.681 4.170 -0.002 0.000 0.289 114 I C -0.900 175.262 176.117 0.075 0.000 1.115 114 I CA -0.700 60.494 61.300 -0.176 0.000 1.045 114 I CB 2.070 39.884 38.000 -0.310 0.000 1.238 114 I HN 0.639 nan 8.210 nan 0.000 0.424 115 F N 4.540 124.520 119.950 0.051 0.000 2.598 115 F HA 0.997 5.523 4.527 -0.002 0.000 0.327 115 F C -0.489 175.167 175.800 -0.240 0.000 1.057 115 F CA -0.811 57.157 58.000 -0.053 0.000 0.957 115 F CB 1.489 40.517 39.000 0.046 0.000 1.278 115 F HN 0.404 nan 8.300 nan 0.000 0.484 116 A N 1.280 124.038 122.820 -0.103 0.000 2.384 116 A HA 1.026 5.345 4.320 -0.002 0.000 0.312 116 A C -1.077 176.500 177.584 -0.011 0.000 1.113 116 A CA -0.322 51.473 52.037 -0.404 0.000 0.779 116 A CB 1.260 19.700 19.000 -0.932 0.000 1.307 116 A HN 2.026 nan 8.150 nan 0.000 0.436 117 A N -0.220 122.562 122.820 -0.063 0.000 2.566 117 A HA 0.774 5.093 4.320 -0.002 0.000 0.290 117 A C -0.024 177.481 177.584 -0.132 0.000 1.071 117 A CA 0.146 52.137 52.037 -0.078 0.000 0.658 117 A CB 0.063 19.032 19.000 -0.052 0.000 1.285 117 A HN 2.157 nan 8.150 nan 0.000 0.427 118 T N -1.530 112.909 114.554 -0.191 0.000 2.788 118 T HA 0.372 4.721 4.350 -0.002 0.000 0.287 118 T C 0.954 175.538 174.700 -0.194 0.000 1.007 118 T CA 0.598 62.605 62.100 -0.154 0.000 1.005 118 T CB 0.604 69.391 68.868 -0.134 0.000 1.012 118 T HN 1.000 nan 8.240 nan 0.000 0.530 119 E N 0.387 120.531 120.200 -0.093 0.000 2.472 119 E HA -0.147 4.202 4.350 -0.002 0.000 0.200 119 E C 1.061 177.732 176.600 0.118 0.000 1.046 119 E CA 1.149 57.561 56.400 0.021 0.000 0.871 119 E CB -0.565 29.207 29.700 0.120 0.000 0.806 119 E HN 0.784 nan 8.360 nan 0.000 0.533 120 N N -0.120 118.527 118.700 -0.088 0.000 2.236 120 N HA 0.172 4.911 4.740 -0.002 0.000 0.196 120 N C 0.566 175.835 175.510 -0.400 0.000 1.114 120 N CA 0.297 53.296 53.050 -0.085 0.000 0.859 120 N CB 1.333 39.792 38.487 -0.048 0.000 0.982 120 N HN 0.305 nan 8.380 nan 0.000 0.493 121 G N 0.521 108.734 108.800 -0.979 0.000 2.132 121 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.234 121 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.234 121 G C -0.699 173.851 174.900 -0.584 0.000 0.989 121 G CA -0.264 44.035 45.100 -1.335 0.000 0.676 121 G HN 0.242 nan 8.290 nan 0.000 0.522 122 D N 0.477 120.642 120.400 -0.392 0.000 2.387 122 D HA 0.422 5.061 4.640 -0.002 0.000 0.255 122 D C 0.867 177.037 176.300 -0.216 0.000 1.081 122 D CA -0.363 53.487 54.000 -0.250 0.000 0.994 122 D CB 0.367 41.066 40.800 -0.169 0.000 1.127 122 D HN 0.106 nan 8.370 nan 0.000 0.513 123 N N 0.446 119.044 118.700 -0.170 0.000 2.696 123 N HA -0.186 4.553 4.740 -0.002 0.000 0.256 123 N C -0.505 174.922 175.510 -0.138 0.000 1.031 123 N CA 0.349 53.319 53.050 -0.134 0.000 0.730 123 N CB -1.375 37.051 38.487 -0.102 0.000 0.894 123 N HN 0.418 nan 8.380 nan 0.000 0.544 124 L N 0.661 121.771 121.223 -0.189 0.000 2.513 124 L HA -0.012 4.327 4.340 -0.002 0.000 0.272 124 L C 0.956 177.773 176.870 -0.088 0.000 1.187 124 L CA 0.762 55.491 54.840 -0.184 0.000 0.895 124 L CB 0.216 42.012 42.059 -0.440 0.000 1.147 124 L HN 0.141 nan 8.230 nan 0.000 0.483 125 Q N 2.590 122.388 119.800 -0.004 0.000 2.356 125 Q HA 0.307 4.646 4.340 -0.002 0.000 0.270 125 Q C -1.323 174.715 176.000 0.065 0.000 1.058 125 Q CA -0.884 54.922 55.803 0.005 0.000 0.802 125 Q CB 2.738 31.457 28.738 -0.031 0.000 1.303 125 Q HN 0.417 nan 8.270 nan 0.000 0.444 126 D N 3.287 123.728 120.400 0.067 0.000 2.441 126 D HA 0.103 4.742 4.640 -0.002 0.000 0.221 126 D C 0.876 177.210 176.300 0.055 0.000 1.156 126 D CA -0.002 54.057 54.000 0.098 0.000 0.896 126 D CB 0.915 41.769 40.800 0.090 0.000 1.028 126 D HN 0.455 nan 8.370 nan 0.000 0.509 127 I N 1.481 122.049 120.570 -0.003 0.000 2.202 127 I HA -0.091 4.078 4.170 -0.002 0.000 0.242 127 I C 1.065 177.175 176.117 -0.013 0.000 1.091 127 I CA 1.046 62.314 61.300 -0.053 0.000 1.368 127 I CB -0.091 37.776 38.000 -0.222 0.000 1.058 127 I HN 0.278 nan 8.210 nan 0.000 0.410 128 I N 1.886 122.434 120.570 -0.038 0.000 2.448 128 I HA 0.199 4.368 4.170 -0.002 0.000 0.281 128 I C 0.516 176.627 176.117 -0.010 0.000 1.027 128 I CA -0.813 60.453 61.300 -0.056 0.000 1.111 128 I CB 1.089 38.955 38.000 -0.223 0.000 1.236 128 I HN 0.128 nan 8.210 nan 0.000 0.452 129 E N 5.169 125.390 120.200 0.035 0.000 2.442 129 E HA -0.077 4.272 4.350 -0.002 0.000 0.262 129 E C 0.479 177.106 176.600 0.045 0.000 1.004 129 E CA 0.179 56.614 56.400 0.058 0.000 0.928 129 E CB 1.353 31.082 29.700 0.049 0.000 0.937 129 E HN 0.579 nan 8.360 nan 0.000 0.446 130 D N 4.589 125.040 120.400 0.085 0.000 2.137 130 D HA -0.166 4.473 4.640 -0.002 0.000 0.202 130 D C 1.868 178.185 176.300 0.027 0.000 0.970 130 D CA 0.989 55.031 54.000 0.069 0.000 0.837 130 D CB -0.254 40.675 40.800 0.214 0.000 0.981 130 D HN 0.429 nan 8.370 nan 0.000 0.475 131 L N 0.971 122.209 121.223 0.026 0.000 2.375 131 L HA 0.038 4.377 4.340 -0.002 0.000 0.215 131 L C 2.499 179.360 176.870 -0.015 0.000 1.108 131 L CA 0.900 55.742 54.840 0.004 0.000 0.830 131 L CB -0.359 41.704 42.059 0.007 0.000 0.959 131 L HN 0.088 nan 8.230 nan 0.000 0.457 132 S N -1.318 114.375 115.700 -0.012 0.000 2.461 132 S HA -0.021 4.448 4.470 -0.002 0.000 0.228 132 S C 0.966 175.529 174.600 -0.061 0.000 1.005 132 S CA 0.408 58.594 58.200 -0.023 0.000 0.942 132 S CB -0.590 62.608 63.200 -0.004 0.000 0.776 132 S HN 0.446 nan 8.310 nan 0.000 0.514 133 T N -1.664 112.835 114.554 -0.091 0.000 2.916 133 T HA 0.818 5.167 4.350 -0.002 0.000 0.292 133 T C 0.563 175.098 174.700 -0.275 0.000 1.055 133 T CA -0.435 61.526 62.100 -0.232 0.000 1.009 133 T CB 1.736 70.439 68.868 -0.274 0.000 1.118 133 T HN 0.117 nan 8.240 nan 0.000 0.497 134 A N 0.077 122.641 122.820 -0.427 0.000 2.238 134 A HA 0.296 4.615 4.320 -0.002 0.000 0.208 134 A C 0.140 177.600 177.584 -0.207 0.000 1.177 134 A CA -0.262 51.610 52.037 -0.274 0.000 0.804 134 A CB -1.000 17.868 19.000 -0.220 0.000 0.823 134 A HN 0.793 nan 8.150 nan 0.000 0.482 135 Y N -1.479 118.781 120.300 -0.067 0.000 2.480 135 Y HA 0.253 4.802 4.550 -0.002 0.000 0.338 135 Y C 0.504 176.362 175.900 -0.070 0.000 1.220 135 Y CA -0.485 57.581 58.100 -0.055 0.000 1.430 135 Y CB 0.356 38.748 38.460 -0.114 0.000 1.311 135 Y HN 0.102 nan 8.280 nan 0.000 0.575 136 C N 5.192 124.603 119.300 0.185 0.000 2.386 136 C HA 0.453 4.912 4.460 -0.002 0.000 0.318 136 C C -0.096 174.973 174.990 0.131 0.000 1.128 136 C CA -1.153 57.932 59.018 0.111 0.000 1.438 136 C CB -1.266 26.609 27.740 0.226 0.000 1.987 136 C HN 0.630 nan 8.230 nan 0.000 0.426 137 I N 2.611 123.140 120.570 -0.068 0.000 2.325 137 I HA 0.170 4.339 4.170 -0.002 0.000 0.291 137 I C 0.879 176.956 176.117 -0.066 0.000 1.019 137 I CA 0.368 61.627 61.300 -0.069 0.000 1.302 137 I CB 1.138 38.919 38.000 -0.365 0.000 1.401 137 I HN 0.600 nan 8.210 nan 0.000 0.485 138 D N 3.297 123.715 120.400 0.031 0.000 2.277 138 D HA 0.009 4.648 4.640 -0.002 0.000 0.209 138 D C 0.175 176.463 176.300 -0.020 0.000 0.970 138 D CA 0.885 54.832 54.000 -0.088 0.000 0.874 138 D CB 0.629 41.349 40.800 -0.132 0.000 0.982 138 D HN 0.546 nan 8.370 nan 0.000 0.504 139 D N -1.238 119.203 120.400 0.068 0.000 2.665 139 D HA 0.347 4.986 4.640 -0.002 0.000 0.287 139 D C -1.218 175.151 176.300 0.114 0.000 1.266 139 D CA -0.514 53.535 54.000 0.082 0.000 0.830 139 D CB 1.402 42.278 40.800 0.125 0.000 1.356 139 D HN 0.102 nan 8.370 nan 0.000 0.437 140 M N -0.804 118.841 119.600 0.075 0.000 2.833 140 M HA 0.675 5.154 4.480 -0.002 0.000 0.270 140 M C -1.921 174.404 176.300 0.041 0.000 1.209 140 M CA -0.944 54.398 55.300 0.071 0.000 0.826 140 M CB 2.375 34.882 32.600 -0.155 0.000 1.657 140 M HN 0.115 nan 8.290 nan 0.000 0.492 141 V N 1.579 121.537 119.914 0.073 0.000 2.752 141 V HA 0.575 4.694 4.120 -0.002 0.000 0.302 141 V C -1.884 174.297 176.094 0.145 0.000 1.133 141 V CA -0.386 61.990 62.300 0.128 0.000 0.919 141 V CB 2.184 34.145 31.823 0.230 0.000 1.026 141 V HN 0.817 nan 8.190 nan 0.000 0.429 142 F N 4.987 125.008 119.950 0.119 0.000 2.399 142 F HA 0.464 4.991 4.527 -0.001 0.000 0.342 142 F C 0.796 176.588 175.800 -0.014 0.000 1.106 142 F CA 0.016 57.987 58.000 -0.047 0.000 1.196 142 F CB 1.055 39.835 39.000 -0.367 0.000 1.163 142 F HN 0.781 nan 8.300 nan 0.000 0.547 143 D N -0.369 120.137 120.400 0.176 0.000 2.432 143 D HA 0.139 4.778 4.640 -0.002 0.000 0.258 143 D C 0.905 177.183 176.300 -0.037 0.000 1.146 143 D CA -0.509 53.594 54.000 0.172 0.000 1.015 143 D CB 0.525 41.484 40.800 0.264 0.000 1.107 143 D HN 0.379 nan 8.370 nan 0.000 0.529 144 S N -0.928 114.831 115.700 0.098 0.000 2.500 144 S HA -0.161 4.308 4.470 -0.002 0.000 0.239 144 S C 1.107 175.771 174.600 0.107 0.000 0.989 144 S CA 0.575 58.867 58.200 0.154 0.000 0.951 144 S CB -0.507 62.799 63.200 0.177 0.000 0.759 144 S HN 0.514 nan 8.310 nan 0.000 0.523 145 K N 0.450 120.859 120.400 0.015 0.000 2.393 145 K HA 0.327 4.646 4.320 -0.002 0.000 0.193 145 K C 1.337 177.913 176.600 -0.040 0.000 1.026 145 K CA 0.387 56.697 56.287 0.038 0.000 1.064 145 K CB 0.094 32.635 32.500 0.069 0.000 0.833 145 K HN 0.497 nan 8.250 nan 0.000 0.521 146 G N 1.012 109.588 108.800 -0.374 0.000 2.176 146 G HA2 -0.218 3.742 3.960 -0.002 0.000 0.232 146 G HA3 -0.218 3.742 3.960 -0.002 0.000 0.232 146 G C 0.409 175.353 174.900 0.074 0.000 0.986 146 G CA -0.274 44.562 45.100 -0.441 0.000 0.643 146 G HN 0.486 nan 8.290 nan 0.000 0.522 147 G N -0.257 108.587 108.800 0.073 0.000 2.557 147 G HA2 0.870 4.829 3.960 -0.002 0.000 0.292 147 G HA3 0.870 4.829 3.960 -0.002 0.000 0.292 147 G C -0.336 174.617 174.900 0.088 0.000 1.237 147 G CA -0.229 44.885 45.100 0.024 0.000 0.978 147 G HN 1.467 nan 8.290 nan 0.000 0.498 148 F N -2.743 116.955 119.950 -0.420 0.000 2.678 148 F HA 0.643 5.169 4.527 -0.002 0.000 0.308 148 F C -1.966 173.608 175.800 -0.377 0.000 1.118 148 F CA -2.052 55.743 58.000 -0.341 0.000 0.959 148 F CB 1.133 39.772 39.000 -0.601 0.000 1.305 148 F HN 0.418 nan 8.300 nan 0.000 0.443 149 Y N 2.521 122.948 120.300 0.211 0.000 2.360 149 Y HA 0.662 5.211 4.550 -0.002 0.000 0.337 149 Y C -0.354 175.689 175.900 0.239 0.000 1.039 149 Y CA -1.010 57.172 58.100 0.137 0.000 1.109 149 Y CB 1.659 40.188 38.460 0.115 0.000 1.201 149 Y HN 0.673 nan 8.280 nan 0.000 0.458 150 F N -0.828 119.262 119.950 0.234 0.000 2.603 150 F HA 0.824 5.350 4.527 -0.002 0.000 0.317 150 F C -0.651 175.237 175.800 0.147 0.000 1.066 150 F CA -1.240 56.860 58.000 0.167 0.000 0.941 150 F CB 1.402 40.479 39.000 0.128 0.000 1.291 150 F HN 0.376 nan 8.300 nan 0.000 0.472 151 T N -0.423 114.381 114.554 0.417 0.000 2.795 151 T HA 0.293 4.642 4.350 -0.002 0.000 0.282 151 T C -1.010 173.961 174.700 0.452 0.000 0.980 151 T CA -0.626 61.662 62.100 0.313 0.000 1.012 151 T CB 1.235 70.245 68.868 0.237 0.000 0.936 151 T HN 0.675 nan 8.240 nan 0.000 0.457 152 D N 2.186 122.835 120.400 0.415 0.000 2.380 152 D HA 0.177 4.816 4.640 -0.002 0.000 0.230 152 D C -1.057 175.454 176.300 0.352 0.000 1.154 152 D CA -1.073 53.197 54.000 0.450 0.000 0.859 152 D CB 0.100 41.224 40.800 0.539 0.000 1.045 152 D HN 0.541 nan 8.370 nan 0.000 0.495 153 F N 5.166 125.222 119.950 0.177 0.000 2.626 153 F HA 0.290 4.817 4.527 0.001 0.000 0.353 153 F C 0.145 176.028 175.800 0.138 0.000 1.230 153 F CA -0.239 57.840 58.000 0.132 0.000 1.298 153 F CB -0.255 38.818 39.000 0.121 0.000 1.670 153 F HN 0.132 nan 8.300 nan 0.000 0.633 154 R N 1.559 122.107 120.500 0.080 0.000 2.808 154 R HA 0.720 5.059 4.340 -0.002 0.000 0.272 154 R C 0.145 176.426 176.300 -0.032 0.000 0.995 154 R CA -0.595 55.544 56.100 0.065 0.000 0.917 154 R CB 1.830 32.203 30.300 0.122 0.000 1.217 154 R HN 0.599 nan 8.270 nan 0.000 0.471 155 G N 0.623 109.416 108.800 -0.012 0.000 2.545 155 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 155 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 155 G C -1.291 173.608 174.900 -0.003 0.000 1.314 155 G CA 0.061 45.105 45.100 -0.094 0.000 0.906 155 G HN 0.789 nan 8.290 nan 0.000 0.563 156 Y N -3.892 116.383 120.300 -0.041 0.000 2.914 156 Y HA 0.618 5.165 4.550 -0.005 0.000 0.327 156 Y C 1.674 177.564 175.900 -0.017 0.000 1.440 156 Y CA 0.441 58.516 58.100 -0.042 0.000 1.086 156 Y CB 0.039 38.486 38.460 -0.021 0.000 1.544 156 Y HN 1.753 nan 8.280 nan 0.000 0.442 157 S N 0.368 116.248 115.700 0.300 0.000 2.422 157 S HA -0.346 4.123 4.470 -0.002 0.000 0.248 157 S C 1.473 176.133 174.600 0.100 0.000 1.069 157 S CA 2.839 61.149 58.200 0.184 0.000 1.214 157 S CB -1.895 61.425 63.200 0.201 0.000 1.122 157 S HN 1.328 nan 8.310 nan 0.000 0.432 158 T N -1.887 112.751 114.554 0.139 0.000 3.188 158 T HA 0.321 4.670 4.350 -0.002 0.000 0.250 158 T C 0.241 174.856 174.700 -0.141 0.000 1.077 158 T CA 0.142 62.262 62.100 0.033 0.000 0.967 158 T CB -0.578 68.357 68.868 0.111 0.000 1.006 158 T HN 0.429 nan 8.240 nan 0.000 0.552 159 N N 2.201 120.649 118.700 -0.421 0.000 2.841 159 N HA 0.373 5.112 4.740 -0.002 0.000 0.257 159 N C -3.178 172.122 175.510 -0.349 0.000 1.396 159 N CA -2.212 50.516 53.050 -0.536 0.000 0.823 159 N CB 1.327 39.099 38.487 -1.192 0.000 1.162 159 N HN 0.029 nan 8.380 nan 0.000 0.503 160 P HA 0.128 nan 4.420 nan 0.000 0.235 160 P C 0.571 177.828 177.300 -0.071 0.000 1.765 160 P CA 0.106 63.145 63.100 -0.102 0.000 1.034 160 P CB -0.065 31.602 31.700 -0.054 0.000 1.984 161 L N -0.622 120.553 121.223 -0.080 0.000 2.395 161 L HA 0.084 4.423 4.340 -0.002 0.000 0.218 161 L C 1.701 178.600 176.870 0.049 0.000 1.130 161 L CA 0.355 55.184 54.840 -0.018 0.000 0.826 161 L CB -0.577 41.469 42.059 -0.022 0.000 0.941 161 L HN 0.275 nan 8.230 nan 0.000 0.451 162 G N -0.611 108.208 108.800 0.031 0.000 2.588 162 G HA2 0.504 4.463 3.960 -0.002 0.000 0.278 162 G HA3 0.504 4.463 3.960 -0.002 0.000 0.278 162 G C -0.060 174.892 174.900 0.087 0.000 1.307 162 G CA 0.415 45.569 45.100 0.090 0.000 1.016 162 G HN 0.306 nan 8.290 nan 0.000 0.503 163 G N -2.980 105.883 108.800 0.105 0.000 2.317 163 G HA2 0.492 4.451 3.960 -0.002 0.000 0.293 163 G HA3 0.492 4.451 3.960 -0.002 0.000 0.293 163 G C -1.979 172.863 174.900 -0.095 0.000 1.287 163 G CA -0.088 44.980 45.100 -0.054 0.000 0.850 163 G HN 1.160 nan 8.290 nan 0.000 0.515 164 V N 0.291 119.965 119.914 -0.400 0.000 2.656 164 V HA 0.756 4.875 4.120 -0.002 0.000 0.307 164 V C -1.309 174.327 176.094 -0.763 0.000 1.051 164 V CA -0.655 61.418 62.300 -0.380 0.000 0.893 164 V CB 1.446 33.134 31.823 -0.225 0.000 0.999 164 V HN 0.684 nan 8.190 nan 0.000 0.426 165 Y N 2.669 122.575 120.300 -0.657 0.000 2.545 165 Y HA 0.623 5.172 4.550 -0.002 0.000 0.348 165 Y C -0.801 174.778 175.900 -0.536 0.000 1.002 165 Y CA -1.054 56.653 58.100 -0.656 0.000 1.039 165 Y CB 1.901 39.752 38.460 -1.014 0.000 1.271 165 Y HN 0.632 nan 8.280 nan 0.000 0.467 166 Y N 1.394 121.503 120.300 -0.318 0.000 2.335 166 Y HA 0.706 5.255 4.550 -0.002 0.000 0.338 166 Y C -1.292 174.360 175.900 -0.415 0.000 0.977 166 Y CA -1.273 56.539 58.100 -0.480 0.000 1.114 166 Y CB 1.134 39.286 38.460 -0.512 0.000 1.182 166 Y HN 0.398 nan 8.280 nan 0.000 0.463 167 V N 6.476 125.594 119.914 -1.327 0.000 2.394 167 V HA 0.301 4.420 4.120 -0.002 0.000 0.282 167 V C -0.127 175.259 176.094 -1.180 0.000 1.031 167 V CA -0.767 60.886 62.300 -1.079 0.000 0.881 167 V CB 1.215 32.212 31.823 -1.377 0.000 0.982 167 V HN 0.941 nan 8.190 nan 0.000 0.451 168 S N 5.232 120.607 115.700 -0.541 0.000 2.573 168 S HA 0.145 4.614 4.470 -0.002 0.000 0.277 168 S C -1.746 172.806 174.600 -0.080 0.000 1.346 168 S CA -0.675 57.380 58.200 -0.242 0.000 1.034 168 S CB 0.441 63.622 63.200 -0.032 0.000 0.879 168 S HN 0.569 nan 8.310 nan 0.000 0.528 169 P HA -0.144 nan 4.420 nan 0.000 0.217 169 P C 0.746 177.905 177.300 -0.235 0.000 1.148 169 P CA 1.557 64.649 63.100 -0.014 0.000 0.828 169 P CB -0.147 31.555 31.700 0.003 0.000 0.783 170 D N -1.860 118.453 120.400 -0.144 0.000 2.340 170 D HA -0.091 4.548 4.640 -0.002 0.000 0.220 170 D C 0.578 176.837 176.300 -0.069 0.000 1.039 170 D CA -0.280 53.599 54.000 -0.201 0.000 0.866 170 D CB -1.356 39.404 40.800 -0.066 0.000 0.913 170 D HN 0.268 nan 8.370 nan 0.000 0.523 171 F N -0.647 119.331 119.950 0.047 0.000 3.006 171 F HA -0.321 4.206 4.527 -0.001 0.000 0.289 171 F C 1.354 177.170 175.800 0.027 0.000 0.772 171 F CA 0.104 58.138 58.000 0.055 0.000 1.162 171 F CB -1.357 37.750 39.000 0.179 0.000 1.382 171 F HN 0.134 nan 8.300 nan 0.000 0.406 172 R N -0.036 120.562 120.500 0.163 0.000 2.290 172 R HA 0.083 4.422 4.340 -0.002 0.000 0.197 172 R C 0.927 177.269 176.300 0.070 0.000 0.913 172 R CA 1.285 57.447 56.100 0.104 0.000 1.040 172 R CB 0.477 30.819 30.300 0.070 0.000 0.992 172 R HN 0.357 nan 8.270 nan 0.000 0.500 173 T N -2.430 112.151 114.554 0.045 0.000 2.900 173 T HA 0.573 4.922 4.350 -0.002 0.000 0.295 173 T C -0.519 174.177 174.700 -0.007 0.000 1.044 173 T CA -0.761 61.358 62.100 0.030 0.000 0.995 173 T CB 2.512 71.400 68.868 0.033 0.000 1.072 173 T HN -0.234 nan 8.240 nan 0.000 0.473 174 V N 2.353 122.288 119.914 0.035 0.000 2.483 174 V HA 0.617 4.736 4.120 -0.002 0.000 0.297 174 V C -0.175 175.981 176.094 0.102 0.000 1.027 174 V CA -0.629 61.697 62.300 0.043 0.000 0.855 174 V CB 1.870 33.763 31.823 0.116 0.000 0.995 174 V HN 1.163 nan 8.190 nan 0.000 0.424 175 T N 7.080 121.691 114.554 0.096 0.000 2.812 175 T HA 0.466 4.815 4.350 -0.002 0.000 0.282 175 T C -2.781 171.979 174.700 0.100 0.000 0.990 175 T CA -1.406 60.762 62.100 0.113 0.000 0.960 175 T CB 2.053 70.978 68.868 0.095 0.000 0.948 175 T HN 0.350 nan 8.240 nan 0.000 0.438 176 P HA 0.237 nan 4.420 nan 0.000 0.271 176 P C 0.287 177.460 177.300 -0.211 0.000 1.216 176 P CA -0.341 62.656 63.100 -0.172 0.000 0.771 176 P CB 0.608 32.270 31.700 -0.064 0.000 0.864 177 I N 2.894 123.264 120.570 -0.334 0.000 2.899 177 I HA 0.279 4.449 4.170 -0.002 0.000 0.257 177 I C 1.058 177.042 176.117 -0.221 0.000 1.115 177 I CA 0.725 61.907 61.300 -0.196 0.000 1.451 177 I CB -0.222 37.710 38.000 -0.114 0.000 1.251 177 I HN 0.304 nan 8.210 nan 0.000 0.456 178 I N 0.237 120.624 120.570 -0.303 0.000 2.692 178 I HA 0.260 4.429 4.170 -0.002 0.000 0.293 178 I C -1.170 174.776 176.117 -0.286 0.000 1.200 178 I CA -0.321 60.834 61.300 -0.241 0.000 1.036 178 I CB 2.183 40.065 38.000 -0.197 0.000 1.258 178 I HN 0.113 nan 8.210 nan 0.000 0.421 179 Q N 3.905 123.590 119.800 -0.193 0.000 2.962 179 Q HA 0.527 4.866 4.340 -0.002 0.000 0.282 179 Q C -0.514 175.437 176.000 -0.083 0.000 1.058 179 Q CA -0.998 54.720 55.803 -0.141 0.000 0.854 179 Q CB 1.480 30.165 28.738 -0.088 0.000 1.441 179 Q HN 0.727 nan 8.270 nan 0.000 0.497 180 N N -0.091 118.584 118.700 -0.043 0.000 2.756 180 N HA -0.172 4.567 4.740 -0.002 0.000 0.248 180 N C -1.488 174.001 175.510 -0.036 0.000 1.062 180 N CA -0.013 53.019 53.050 -0.030 0.000 0.696 180 N CB -1.036 37.440 38.487 -0.019 0.000 0.946 180 N HN 0.327 nan 8.380 nan 0.000 0.548 181 I N 0.387 120.923 120.570 -0.057 0.000 2.406 181 I HA 0.175 4.344 4.170 -0.002 0.000 0.290 181 I C 0.232 176.317 176.117 -0.054 0.000 0.999 181 I CA -0.624 60.631 61.300 -0.075 0.000 1.124 181 I CB 1.832 39.728 38.000 -0.172 0.000 1.289 181 I HN 0.010 nan 8.210 nan 0.000 0.441 182 S N 5.266 120.945 115.700 -0.035 0.000 3.517 182 S HA 0.202 4.671 4.470 -0.002 0.000 0.284 182 S C -0.179 174.368 174.600 -0.088 0.000 1.260 182 S CA -0.335 57.833 58.200 -0.054 0.000 0.975 182 S CB -0.451 62.741 63.200 -0.014 0.000 1.540 182 S HN 0.496 nan 8.310 nan 0.000 0.506 183 V N 0.581 120.414 119.914 -0.135 0.000 4.139 183 V HA -0.205 3.914 4.120 -0.002 0.000 0.423 183 V C 0.566 176.565 176.094 -0.158 0.000 0.673 183 V CA 0.226 62.364 62.300 -0.271 0.000 1.778 183 V CB -2.363 29.163 31.823 -0.495 0.000 2.178 183 V HN 0.881 nan 8.190 nan 0.000 0.486 184 A N 3.482 126.283 122.820 -0.032 0.000 2.401 184 A HA 0.715 5.034 4.320 -0.002 0.000 0.259 184 A C 0.808 178.506 177.584 0.191 0.000 1.103 184 A CA 0.734 52.796 52.037 0.042 0.000 0.789 184 A CB 0.794 19.823 19.000 0.048 0.000 1.035 184 A HN 0.871 nan 8.150 nan 0.000 0.491 185 N N 1.655 120.464 118.700 0.182 0.000 3.420 185 N HA 0.154 4.893 4.740 -0.002 0.000 0.211 185 N C 0.838 176.446 175.510 0.165 0.000 1.201 185 N CA 0.895 54.111 53.050 0.276 0.000 1.134 185 N CB -0.004 38.633 38.487 0.250 0.000 1.366 185 N HN 0.733 nan 8.380 nan 0.000 0.606 186 G N 1.129 109.993 108.800 0.106 0.000 2.476 186 G HA2 0.540 4.499 3.960 -0.002 0.000 0.269 186 G HA3 0.540 4.499 3.960 -0.002 0.000 0.269 186 G C -0.713 174.252 174.900 0.107 0.000 1.195 186 G CA -0.206 44.939 45.100 0.075 0.000 0.843 186 G HN 0.405 nan 8.290 nan 0.000 0.545 187 I N 0.136 120.777 120.570 0.117 0.000 2.775 187 I HA 0.677 4.846 4.170 -0.002 0.000 0.295 187 I C -0.849 175.368 176.117 0.165 0.000 1.287 187 I CA -0.758 60.625 61.300 0.137 0.000 1.029 187 I CB 2.093 40.171 38.000 0.130 0.000 1.282 187 I HN 0.856 nan 8.210 nan 0.000 0.426 188 A N 6.874 129.811 122.820 0.195 0.000 2.594 188 A HA 0.714 5.033 4.320 -0.002 0.000 0.296 188 A C -2.192 175.530 177.584 0.231 0.000 1.061 188 A CA -0.501 51.675 52.037 0.232 0.000 0.689 188 A CB 1.525 20.676 19.000 0.251 0.000 1.280 188 A HN 0.621 nan 8.150 nan 0.000 0.406 189 L N 1.951 123.289 121.223 0.192 0.000 2.325 189 L HA 0.541 4.880 4.340 -0.002 0.000 0.278 189 L C 1.111 178.070 176.870 0.149 0.000 1.023 189 L CA -0.622 54.284 54.840 0.110 0.000 0.811 189 L CB 2.081 44.200 42.059 0.099 0.000 1.249 189 L HN 0.969 nan 8.230 nan 0.000 0.431 190 S N -0.642 115.128 115.700 0.116 0.000 2.596 190 S HA 0.017 4.486 4.470 -0.002 0.000 0.260 190 S C 1.325 175.909 174.600 -0.027 0.000 1.336 190 S CA -0.030 58.239 58.200 0.115 0.000 0.993 190 S CB 0.959 64.221 63.200 0.102 0.000 0.923 190 S HN 0.820 nan 8.310 nan 0.000 0.567 191 T N -1.435 113.052 114.554 -0.110 0.000 2.759 191 T HA -0.191 4.158 4.350 -0.002 0.000 0.269 191 T C 1.006 175.706 174.700 -0.001 0.000 1.042 191 T CA 1.505 63.491 62.100 -0.189 0.000 1.140 191 T CB -0.996 67.796 68.868 -0.126 0.000 0.864 191 T HN 0.824 nan 8.240 nan 0.000 0.455 192 D N 0.952 121.360 120.400 0.014 0.000 2.340 192 D HA 0.041 4.680 4.640 -0.002 0.000 0.220 192 D C 0.683 177.000 176.300 0.029 0.000 1.039 192 D CA 0.101 54.120 54.000 0.032 0.000 0.866 192 D CB -0.727 40.083 40.800 0.018 0.000 0.913 192 D HN 0.651 nan 8.370 nan 0.000 0.523 193 E N -0.979 119.235 120.200 0.024 0.000 2.971 193 E HA -0.213 4.136 4.350 -0.002 0.000 0.278 193 E C 0.266 176.844 176.600 -0.037 0.000 1.009 193 E CA 0.536 56.947 56.400 0.019 0.000 0.862 193 E CB -0.518 29.230 29.700 0.080 0.000 1.436 193 E HN 0.177 nan 8.360 nan 0.000 0.434 194 K N -0.463 119.900 120.400 -0.061 0.000 2.358 194 K HA 0.214 4.533 4.320 -0.002 0.000 0.197 194 K C 0.130 176.633 176.600 -0.162 0.000 1.025 194 K CA 0.292 56.523 56.287 -0.094 0.000 1.104 194 K CB 1.132 33.592 32.500 -0.067 0.000 0.855 194 K HN 0.023 nan 8.250 nan 0.000 0.531 195 V N 1.866 121.661 119.914 -0.198 0.000 2.638 195 V HA 0.367 4.486 4.120 -0.002 0.000 0.306 195 V C -1.198 174.648 176.094 -0.413 0.000 1.052 195 V CA -1.149 60.941 62.300 -0.350 0.000 0.885 195 V CB 2.270 33.847 31.823 -0.410 0.000 0.999 195 V HN -0.037 nan 8.190 nan 0.000 0.424 196 L N 4.885 125.808 121.223 -0.500 0.000 2.333 196 L HA 0.687 5.026 4.340 -0.002 0.000 0.280 196 L C -1.350 175.264 176.870 -0.426 0.000 1.004 196 L CA -0.136 54.455 54.840 -0.415 0.000 0.820 196 L CB 1.418 43.207 42.059 -0.450 0.000 1.247 196 L HN 0.648 nan 8.230 nan 0.000 0.416 197 W N 5.056 126.304 121.300 -0.087 0.000 2.469 197 W HA 0.729 5.387 4.660 -0.003 0.000 0.320 197 W C -0.790 175.715 176.519 -0.023 0.000 1.086 197 W CA -0.643 56.675 57.345 -0.044 0.000 1.211 197 W CB 1.744 31.191 29.460 -0.022 0.000 1.298 197 W HN 0.226 nan 8.180 nan 0.000 0.525 198 V N 2.333 122.387 119.914 0.233 0.000 2.760 198 V HA 0.552 4.671 4.120 -0.002 0.000 0.309 198 V C -0.092 176.126 176.094 0.207 0.000 1.077 198 V CA -1.070 61.315 62.300 0.141 0.000 0.910 198 V CB 1.926 33.738 31.823 -0.018 0.000 1.008 198 V HN 0.540 nan 8.190 nan 0.000 0.424 199 T N 0.138 114.789 114.554 0.162 0.000 2.859 199 T HA 0.678 5.027 4.350 -0.002 0.000 0.281 199 T C -0.568 174.211 174.700 0.132 0.000 1.005 199 T CA -0.629 61.583 62.100 0.187 0.000 1.025 199 T CB 2.008 70.927 68.868 0.086 0.000 0.977 199 T HN 0.802 nan 8.240 nan 0.000 0.458 200 E N 2.236 122.543 120.200 0.178 0.000 2.149 200 E HA 0.285 4.634 4.350 -0.002 0.000 0.255 200 E C 0.507 177.148 176.600 0.067 0.000 0.888 200 E CA -0.610 55.855 56.400 0.108 0.000 0.742 200 E CB 0.672 30.497 29.700 0.207 0.000 1.164 200 E HN 0.768 nan 8.360 nan 0.000 0.422 201 T N 1.725 116.280 114.554 0.002 0.000 2.622 201 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 201 T C 1.761 176.463 174.700 0.002 0.000 1.047 201 T CA 2.100 64.189 62.100 -0.017 0.000 1.159 201 T CB -0.316 68.525 68.868 -0.045 0.000 0.863 201 T HN 0.659 nan 8.240 nan 0.000 0.422 202 T N -0.544 114.002 114.554 -0.013 0.000 3.160 202 T HA 0.444 4.793 4.350 -0.002 0.000 0.257 202 T C 1.400 176.145 174.700 0.075 0.000 1.147 202 T CA 0.558 62.678 62.100 0.033 0.000 1.064 202 T CB -0.140 68.750 68.868 0.036 0.000 0.949 202 T HN 0.336 nan 8.240 nan 0.000 0.526 203 A N 0.883 123.753 122.820 0.084 0.000 2.508 203 A HA 0.414 4.733 4.320 -0.002 0.000 0.250 203 A C 0.708 178.378 177.584 0.144 0.000 1.208 203 A CA -0.404 51.700 52.037 0.112 0.000 0.960 203 A CB -0.032 19.030 19.000 0.103 0.000 1.099 203 A HN 0.337 nan 8.150 nan 0.000 0.542 204 N N 0.531 119.323 118.700 0.153 0.000 2.714 204 N HA -0.134 4.605 4.740 -0.002 0.000 0.253 204 N C -0.636 175.064 175.510 0.316 0.000 1.024 204 N CA 1.000 54.199 53.050 0.247 0.000 0.726 204 N CB -0.806 37.828 38.487 0.245 0.000 0.908 204 N HN 0.706 nan 8.380 nan 0.000 0.542 205 R N -0.105 120.555 120.500 0.266 0.000 2.744 205 R HA 0.562 4.902 4.340 -0.002 0.000 0.279 205 R C -0.519 175.913 176.300 0.221 0.000 0.977 205 R CA -0.989 55.123 56.100 0.019 0.000 0.906 205 R CB 1.696 31.821 30.300 -0.293 0.000 1.197 205 R HN 0.069 nan 8.270 nan 0.000 0.463 206 L N 2.336 123.524 121.223 -0.058 0.000 2.307 206 L HA 0.377 4.716 4.340 -0.002 0.000 0.284 206 L C -0.821 175.971 176.870 -0.130 0.000 1.023 206 L CA -0.144 54.731 54.840 0.059 0.000 0.810 206 L CB 0.974 42.887 42.059 -0.243 0.000 1.231 206 L HN 0.527 nan 8.230 nan 0.000 0.423 207 H N 4.909 123.992 119.070 0.022 0.000 2.457 207 H HA 0.441 4.996 4.556 -0.002 0.000 0.335 207 H C -0.802 174.490 175.328 -0.060 0.000 1.115 207 H CA -0.706 55.315 56.048 -0.044 0.000 1.219 207 H CB 2.012 31.742 29.762 -0.052 0.000 1.471 207 H HN 0.524 nan 8.280 nan 0.000 0.491 208 R N 3.963 124.398 120.500 -0.107 0.000 2.439 208 R HA 0.412 4.751 4.340 -0.002 0.000 0.310 208 R C -1.392 174.706 176.300 -0.337 0.000 0.955 208 R CA -0.603 55.241 56.100 -0.426 0.000 0.853 208 R CB 0.624 30.608 30.300 -0.527 0.000 1.171 208 R HN 0.555 nan 8.270 nan 0.000 0.449 209 I N 3.942 124.275 120.570 -0.394 0.000 2.411 209 I HA 0.354 4.523 4.170 -0.002 0.000 0.284 209 I C -0.080 175.851 176.117 -0.309 0.000 1.012 209 I CA -0.814 60.316 61.300 -0.283 0.000 1.119 209 I CB 1.997 39.858 38.000 -0.231 0.000 1.261 209 I HN 0.655 nan 8.210 nan 0.000 0.448 210 A N 8.141 130.818 122.820 -0.239 0.000 2.347 210 A HA 0.686 5.005 4.320 -0.002 0.000 0.287 210 A C -0.350 177.130 177.584 -0.172 0.000 1.199 210 A CA -0.222 51.693 52.037 -0.204 0.000 0.851 210 A CB 0.173 19.082 19.000 -0.152 0.000 1.118 210 A HN 0.704 nan 8.150 nan 0.000 0.525 211 L N 2.249 123.369 121.223 -0.171 0.000 2.344 211 L HA 0.403 4.742 4.340 -0.002 0.000 0.272 211 L C 0.549 177.351 176.870 -0.113 0.000 1.035 211 L CA -0.906 53.847 54.840 -0.146 0.000 0.807 211 L CB 1.010 42.975 42.059 -0.157 0.000 1.237 211 L HN 0.637 nan 8.230 nan 0.000 0.442 212 E N 0.620 120.758 120.200 -0.103 0.000 2.376 212 E HA 0.004 4.354 4.350 -0.002 0.000 0.254 212 E C 0.110 176.665 176.600 -0.075 0.000 1.213 212 E CA -0.280 56.069 56.400 -0.084 0.000 0.945 212 E CB 0.614 30.264 29.700 -0.082 0.000 1.057 212 E HN 0.480 nan 8.360 nan 0.000 0.479 213 D N 0.713 121.077 120.400 -0.059 0.000 2.221 213 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 213 D C 1.101 177.368 176.300 -0.055 0.000 0.982 213 D CA 1.072 55.043 54.000 -0.048 0.000 0.857 213 D CB -0.168 40.612 40.800 -0.034 0.000 0.934 213 D HN 0.425 nan 8.370 nan 0.000 0.475 214 D N -0.646 119.714 120.400 -0.068 0.000 2.371 214 D HA 0.002 4.641 4.640 -0.002 0.000 0.221 214 D C 1.651 177.870 176.300 -0.135 0.000 0.986 214 D CA 0.969 54.920 54.000 -0.082 0.000 0.899 214 D CB -0.547 40.209 40.800 -0.073 0.000 0.902 214 D HN 0.197 nan 8.370 nan 0.000 0.530 215 G N -0.158 108.565 108.800 -0.128 0.000 2.196 215 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.268 215 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.268 215 G C 0.991 175.772 174.900 -0.198 0.000 0.975 215 G CA 1.352 46.358 45.100 -0.156 0.000 0.648 215 G HN 0.977 nan 8.290 nan 0.000 0.538 216 V N -4.405 115.403 119.914 -0.176 0.000 3.480 216 V HA 0.445 4.564 4.120 -0.002 0.000 0.263 216 V C 0.920 176.955 176.094 -0.098 0.000 1.442 216 V CA 1.054 63.269 62.300 -0.141 0.000 1.053 216 V CB 0.451 32.190 31.823 -0.141 0.000 0.846 216 V HN 0.239 nan 8.190 nan 0.000 0.440 217 T N 3.158 117.652 114.554 -0.100 0.000 2.806 217 T HA 0.643 4.992 4.350 -0.002 0.000 0.290 217 T C -0.050 174.583 174.700 -0.111 0.000 0.966 217 T CA 0.027 62.069 62.100 -0.097 0.000 1.060 217 T CB 1.526 70.341 68.868 -0.088 0.000 0.927 217 T HN 0.240 nan 8.240 nan 0.000 0.485 218 I N 3.304 123.803 120.570 -0.119 0.000 2.441 218 I HA 0.127 4.296 4.170 -0.002 0.000 0.287 218 I C 1.107 177.137 176.117 -0.145 0.000 1.049 218 I CA -0.573 60.647 61.300 -0.133 0.000 1.381 218 I CB 0.688 38.610 38.000 -0.130 0.000 1.409 218 I HN 0.508 nan 8.210 nan 0.000 0.523 219 Q N 6.572 126.287 119.800 -0.141 0.000 2.474 219 Q HA 0.110 4.449 4.340 -0.002 0.000 0.256 219 Q C -2.179 173.694 176.000 -0.212 0.000 1.048 219 Q CA -1.468 54.246 55.803 -0.147 0.000 0.922 219 Q CB -0.077 28.594 28.738 -0.111 0.000 1.288 219 Q HN 0.341 nan 8.270 nan 0.000 0.484 220 P HA -0.124 nan 4.420 nan 0.000 0.261 220 P C -0.973 175.987 177.300 -0.567 0.000 1.183 220 P CA 0.477 63.178 63.100 -0.666 0.000 0.761 220 P CB 0.057 31.336 31.700 -0.701 0.000 0.785 221 F N 1.128 121.051 119.950 -0.045 0.000 3.100 221 F HA -0.210 4.316 4.527 -0.002 0.000 0.284 221 F C 1.565 177.329 175.800 -0.059 0.000 0.875 221 F CA 0.970 58.943 58.000 -0.045 0.000 1.039 221 F CB -2.623 36.355 39.000 -0.037 0.000 1.111 221 F HN 0.467 nan 8.300 nan 0.000 0.575 222 G N -0.524 108.260 108.800 -0.026 0.000 2.712 222 G HA2 0.359 4.318 3.960 -0.002 0.000 0.212 222 G HA3 0.359 4.318 3.960 -0.002 0.000 0.212 222 G C 0.626 175.478 174.900 -0.080 0.000 1.142 222 G CA 0.451 45.517 45.100 -0.057 0.000 0.789 222 G HN 0.802 nan 8.290 nan 0.000 0.535 223 A N 0.943 123.728 122.820 -0.058 0.000 2.249 223 A HA 0.694 5.013 4.320 -0.002 0.000 0.314 223 A C 0.337 177.898 177.584 -0.039 0.000 1.290 223 A CA 0.017 52.017 52.037 -0.061 0.000 0.893 223 A CB 0.536 19.510 19.000 -0.043 0.000 1.165 223 A HN 0.408 nan 8.150 nan 0.000 0.530 224 T N -0.957 113.551 114.554 -0.076 0.000 2.831 224 T HA 0.705 5.054 4.350 -0.002 0.000 0.287 224 T C -0.596 173.999 174.700 -0.176 0.000 1.070 224 T CA -0.696 61.348 62.100 -0.092 0.000 1.010 224 T CB 1.118 69.939 68.868 -0.078 0.000 1.264 224 T HN 0.306 nan 8.240 nan 0.000 0.532 225 I N 2.904 123.351 120.570 -0.205 0.000 2.503 225 I HA 0.298 4.467 4.170 -0.002 0.000 0.277 225 I C -1.537 174.440 176.117 -0.233 0.000 1.078 225 I CA -2.650 58.444 61.300 -0.343 0.000 1.184 225 I CB 0.697 38.420 38.000 -0.462 0.000 1.353 225 I HN 0.606 nan 8.210 nan 0.000 0.490 226 P HA -0.082 nan 4.420 nan 0.000 0.229 226 P C -0.211 177.025 177.300 -0.107 0.000 1.160 226 P CA 0.980 63.995 63.100 -0.142 0.000 0.777 226 P CB 0.588 32.228 31.700 -0.099 0.000 0.814 227 Y N -0.928 119.140 120.300 -0.387 0.000 2.479 227 Y HA 0.435 4.987 4.550 0.003 0.000 0.338 227 Y C -1.379 174.211 175.900 -0.517 0.000 1.055 227 Y CA -1.456 56.396 58.100 -0.412 0.000 1.023 227 Y CB 1.230 39.328 38.460 -0.603 0.000 1.287 227 Y HN -0.308 nan 8.280 nan 0.000 0.447 228 Y N 5.687 125.500 120.300 -0.810 0.000 2.334 228 Y HA 0.437 4.989 4.550 0.002 0.000 0.336 228 Y C -0.539 174.937 175.900 -0.707 0.000 0.960 228 Y CA -0.670 57.108 58.100 -0.536 0.000 1.164 228 Y CB 0.559 38.818 38.460 -0.335 0.000 1.155 228 Y HN 0.460 nan 8.280 nan 0.000 0.478 229 F N 0.903 120.805 119.950 -0.080 0.000 2.408 229 F HA 0.453 4.978 4.527 -0.003 0.000 0.303 229 F C 0.934 176.766 175.800 0.053 0.000 1.268 229 F CA 0.057 58.103 58.000 0.076 0.000 1.218 229 F CB 0.739 39.849 39.000 0.184 0.000 1.283 229 F HN 0.244 nan 8.300 nan 0.000 0.545 230 T N -0.678 114.072 114.554 0.327 0.000 2.894 230 T HA 0.594 4.943 4.350 -0.002 0.000 0.309 230 T C -0.771 174.035 174.700 0.178 0.000 1.208 230 T CA 0.056 62.271 62.100 0.193 0.000 1.016 230 T CB 1.133 70.075 68.868 0.123 0.000 1.192 230 T HN 1.327 nan 8.240 nan 0.000 0.491 231 G N 2.316 111.199 108.800 0.138 0.000 2.675 231 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.686 231 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.686 231 G C -0.885 174.097 174.900 0.137 0.000 1.215 231 G CA -0.433 44.743 45.100 0.128 0.000 0.777 231 G HN 1.118 nan 8.290 nan 0.000 0.638 232 H N 1.171 120.268 119.070 0.045 0.000 2.610 232 H HA 0.357 4.911 4.556 -0.003 0.000 0.336 232 H C 1.101 176.441 175.328 0.020 0.000 1.087 232 H CA 0.783 56.854 56.048 0.039 0.000 1.405 232 H CB 1.513 31.288 29.762 0.023 0.000 1.460 232 H HN 0.768 nan 8.280 nan 0.000 0.538 233 E N 2.723 122.677 120.200 -0.410 0.000 2.132 233 E HA 0.213 4.562 4.350 -0.002 0.000 0.193 233 E C 0.247 176.777 176.600 -0.117 0.000 0.951 233 E CA 0.491 56.557 56.400 -0.557 0.000 0.843 233 E CB 0.480 29.889 29.700 -0.486 0.000 0.807 233 E HN 0.891 nan 8.360 nan 0.000 0.467 234 G N 0.374 109.148 108.800 -0.043 0.000 2.315 234 G HA2 0.130 4.089 3.960 -0.002 0.000 0.294 234 G HA3 0.130 4.089 3.960 -0.002 0.000 0.294 234 G C -3.029 171.800 174.900 -0.118 0.000 1.300 234 G CA -0.876 44.200 45.100 -0.040 0.000 0.843 234 G HN -0.073 nan 8.290 nan 0.000 0.527 235 P HA 0.249 nan 4.420 nan 0.000 0.271 235 P C -0.838 176.373 177.300 -0.148 0.000 1.218 235 P CA 0.369 63.192 63.100 -0.462 0.000 0.780 235 P CB 2.171 33.279 31.700 -0.987 0.000 0.901 236 D N 0.688 121.040 120.400 -0.081 0.000 2.574 236 D HA 0.198 4.837 4.640 -0.002 0.000 0.210 236 D C 0.032 176.314 176.300 -0.031 0.000 1.277 236 D CA -0.290 53.710 54.000 0.000 0.000 1.121 236 D CB 0.598 41.433 40.800 0.059 0.000 1.192 236 D HN 0.261 nan 8.370 nan 0.000 0.602 237 S N -0.710 114.941 115.700 -0.081 0.000 2.584 237 S HA 0.421 4.890 4.470 -0.002 0.000 0.270 237 S C 0.382 174.852 174.600 -0.217 0.000 1.346 237 S CA -0.500 57.560 58.200 -0.234 0.000 1.018 237 S CB 0.512 63.312 63.200 -0.666 0.000 0.899 237 S HN 0.596 nan 8.310 nan 0.000 0.542 238 C N -0.296 118.896 119.300 -0.181 0.000 3.241 238 C HA 0.963 5.422 4.460 -0.002 0.000 0.312 238 C C -0.332 174.687 174.990 0.048 0.000 1.350 238 C CA -1.227 57.775 59.018 -0.027 0.000 1.415 238 C CB 0.300 28.073 27.740 0.055 0.000 1.770 238 C HN 1.228 nan 8.230 nan 0.000 0.466 239 C N 1.048 120.442 119.300 0.158 0.000 3.288 239 C HA 0.900 5.359 4.460 -0.002 0.000 0.318 239 C C -0.530 174.662 174.990 0.337 0.000 1.356 239 C CA -0.664 58.502 59.018 0.247 0.000 1.359 239 C CB 0.522 28.422 27.740 0.267 0.000 1.688 239 C HN 1.405 nan 8.230 nan 0.000 0.467 240 I N -0.066 120.713 120.570 0.349 0.000 3.133 240 I HA 0.938 5.108 4.170 -0.002 0.000 0.311 240 I C -0.735 175.623 176.117 0.402 0.000 1.072 240 I CA -0.417 61.098 61.300 0.359 0.000 1.015 240 I CB 1.855 39.962 38.000 0.179 0.000 1.233 240 I HN 0.889 nan 8.210 nan 0.000 0.473 241 D N 0.190 120.791 120.400 0.335 0.000 2.525 241 D HA 0.276 4.915 4.640 -0.002 0.000 0.249 241 D C 0.686 177.016 176.300 0.051 0.000 1.072 241 D CA -0.336 53.693 54.000 0.048 0.000 1.067 241 D CB 1.233 42.063 40.800 0.051 0.000 1.282 241 D HN 0.615 nan 8.370 nan 0.000 0.587 242 S N -1.253 114.434 115.700 -0.021 0.000 2.500 242 S HA -0.134 4.335 4.470 -0.002 0.000 0.239 242 S C 0.528 175.161 174.600 0.055 0.000 0.989 242 S CA 0.671 58.899 58.200 0.047 0.000 0.951 242 S CB -0.366 62.844 63.200 0.015 0.000 0.759 242 S HN 0.441 nan 8.310 nan 0.000 0.523 243 D N 1.216 121.662 120.400 0.077 0.000 2.340 243 D HA 0.170 4.809 4.640 -0.002 0.000 0.217 243 D C -0.040 176.300 176.300 0.067 0.000 1.081 243 D CA 0.089 54.140 54.000 0.084 0.000 0.842 243 D CB -0.156 40.739 40.800 0.159 0.000 0.934 243 D HN 0.199 nan 8.370 nan 0.000 0.511 244 D N 0.387 120.827 120.400 0.067 0.000 3.041 244 D HA -0.152 4.487 4.640 -0.002 0.000 0.220 244 D C -0.320 176.005 176.300 0.041 0.000 1.157 244 D CA 0.493 54.534 54.000 0.068 0.000 0.876 244 D CB -0.949 39.902 40.800 0.086 0.000 1.107 244 D HN 0.303 nan 8.370 nan 0.000 0.422 245 N N 0.478 119.204 118.700 0.043 0.000 2.513 245 N HA 0.377 5.116 4.740 -0.002 0.000 0.274 245 N C 0.083 175.533 175.510 -0.100 0.000 1.189 245 N CA -0.211 52.788 53.050 -0.084 0.000 0.975 245 N CB 1.252 39.663 38.487 -0.127 0.000 1.157 245 N HN 0.165 nan 8.380 nan 0.000 0.465 246 L N 2.201 123.250 121.223 -0.290 0.000 2.313 246 L HA 0.398 4.737 4.340 -0.002 0.000 0.283 246 L C -1.469 175.313 176.870 -0.147 0.000 1.013 246 L CA -0.571 54.128 54.840 -0.235 0.000 0.816 246 L CB 0.560 42.239 42.059 -0.634 0.000 1.236 246 L HN 0.385 nan 8.230 nan 0.000 0.419 247 Y N 4.412 124.751 120.300 0.065 0.000 2.331 247 Y HA 0.599 5.148 4.550 -0.001 0.000 0.338 247 Y C -0.282 175.660 175.900 0.070 0.000 0.976 247 Y CA -0.848 57.298 58.100 0.076 0.000 1.137 247 Y CB 1.722 40.209 38.460 0.043 0.000 1.172 247 Y HN 0.254 nan 8.280 nan 0.000 0.478 248 V N 3.705 123.752 119.914 0.222 0.000 2.378 248 V HA 0.605 4.724 4.120 -0.002 0.000 0.288 248 V C 0.063 176.214 176.094 0.096 0.000 1.016 248 V CA -1.115 61.285 62.300 0.167 0.000 0.840 248 V CB 1.206 33.202 31.823 0.288 0.000 0.994 248 V HN 0.892 nan 8.190 nan 0.000 0.431 249 A N 7.086 129.927 122.820 0.034 0.000 2.440 249 A HA 0.676 4.995 4.320 -0.002 0.000 0.251 249 A C 0.027 177.616 177.584 0.007 0.000 1.089 249 A CA -0.225 51.830 52.037 0.030 0.000 0.779 249 A CB 0.153 19.172 19.000 0.033 0.000 1.022 249 A HN 0.690 nan 8.150 nan 0.000 0.492 250 M N 3.311 122.918 119.600 0.013 0.000 2.055 250 M HA 0.149 4.628 4.480 -0.002 0.000 0.347 250 M C -0.725 175.594 176.300 0.032 0.000 1.123 250 M CA -0.606 54.686 55.300 -0.013 0.000 1.035 250 M CB 0.163 32.761 32.600 -0.003 0.000 1.484 250 M HN 0.676 nan 8.290 nan 0.000 0.428 251 Y N 2.328 122.590 120.300 -0.064 0.000 2.632 251 Y HA 0.338 4.886 4.550 -0.003 0.000 0.329 251 Y C 1.361 177.224 175.900 -0.062 0.000 1.174 251 Y CA 1.889 59.964 58.100 -0.041 0.000 1.469 251 Y CB 0.471 38.915 38.460 -0.026 0.000 1.242 251 Y HN 1.001 nan 8.280 nan 0.000 0.540 252 G N 4.312 112.722 108.800 -0.651 0.000 2.179 252 G HA2 -0.305 3.655 3.960 -0.002 0.000 0.260 252 G HA3 -0.305 3.655 3.960 -0.002 0.000 0.260 252 G C 0.661 175.455 174.900 -0.176 0.000 0.977 252 G CA 0.610 45.430 45.100 -0.468 0.000 0.641 252 G HN 0.653 nan 8.290 nan 0.000 0.533 253 Q N -0.554 119.174 119.800 -0.120 0.000 2.246 253 Q HA 0.413 4.752 4.340 -0.002 0.000 0.222 253 Q C 1.603 177.578 176.000 -0.041 0.000 0.851 253 Q CA 0.201 55.978 55.803 -0.043 0.000 0.945 253 Q CB 1.034 29.769 28.738 -0.004 0.000 1.122 253 Q HN 1.453 nan 8.270 nan 0.000 0.508 254 G N 3.095 111.856 108.800 -0.065 0.000 2.338 254 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.296 254 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.296 254 G C -0.071 174.789 174.900 -0.067 0.000 1.040 254 G CA 1.077 46.135 45.100 -0.070 0.000 1.004 254 G HN 0.438 nan 8.290 nan 0.000 0.509 255 R N -2.984 117.491 120.500 -0.042 0.000 2.728 255 R HA 0.744 5.083 4.340 -0.002 0.000 0.274 255 R C -1.612 174.687 176.300 -0.002 0.000 1.030 255 R CA -1.123 54.959 56.100 -0.029 0.000 0.876 255 R CB 1.200 31.495 30.300 -0.008 0.000 1.259 255 R HN 0.430 nan 8.270 nan 0.000 0.468 256 V N 1.847 121.763 119.914 0.005 0.000 2.577 256 V HA 0.454 4.573 4.120 -0.002 0.000 0.303 256 V C -0.551 175.555 176.094 0.020 0.000 1.042 256 V CA -0.763 61.557 62.300 0.034 0.000 0.872 256 V CB 1.755 33.605 31.823 0.046 0.000 0.998 256 V HN 0.534 nan 8.190 nan 0.000 0.423 257 L N 4.660 125.905 121.223 0.037 0.000 2.322 257 L HA 0.721 5.060 4.340 -0.002 0.000 0.279 257 L C -0.691 176.022 176.870 -0.260 0.000 1.036 257 L CA -0.778 53.992 54.840 -0.116 0.000 0.807 257 L CB 2.060 44.099 42.059 -0.034 0.000 1.226 257 L HN 0.381 nan 8.230 nan 0.000 0.433 258 V N 2.467 122.072 119.914 -0.514 0.000 2.495 258 V HA 0.497 4.616 4.120 -0.002 0.000 0.298 258 V C -0.642 174.955 176.094 -0.830 0.000 1.031 258 V CA -0.574 61.389 62.300 -0.562 0.000 0.871 258 V CB 1.624 33.221 31.823 -0.377 0.000 0.988 258 V HN 0.387 nan 8.190 nan 0.000 0.432 259 F N 2.572 122.284 119.950 -0.396 0.000 2.561 259 F HA 0.577 5.103 4.527 -0.002 0.000 0.321 259 F C 0.508 176.087 175.800 -0.368 0.000 1.065 259 F CA -0.886 56.888 58.000 -0.376 0.000 0.934 259 F CB 1.623 40.351 39.000 -0.453 0.000 1.215 259 F HN 0.644 nan 8.300 nan 0.000 0.471 260 N N 0.840 119.498 118.700 -0.070 0.000 2.366 260 N HA 0.145 4.884 4.740 -0.002 0.000 0.277 260 N C 0.577 176.086 175.510 -0.002 0.000 1.275 260 N CA -0.669 52.333 53.050 -0.081 0.000 0.964 260 N CB 0.250 38.705 38.487 -0.054 0.000 1.167 260 N HN 0.697 nan 8.380 nan 0.000 0.568 261 K N -0.773 119.658 120.400 0.052 0.000 2.281 261 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 261 K C 0.983 177.788 176.600 0.343 0.000 1.046 261 K CA 1.133 57.532 56.287 0.186 0.000 0.938 261 K CB -0.113 32.469 32.500 0.136 0.000 0.737 261 K HN 0.407 nan 8.250 nan 0.000 0.458 262 R N 0.048 120.722 120.500 0.289 0.000 2.317 262 R HA 0.085 4.424 4.340 -0.002 0.000 0.208 262 R C 0.514 177.074 176.300 0.432 0.000 0.914 262 R CA 0.440 56.761 56.100 0.369 0.000 1.060 262 R CB 0.542 31.051 30.300 0.348 0.000 1.015 262 R HN 0.564 nan 8.270 nan 0.000 0.498 263 G N 0.373 109.391 108.800 0.363 0.000 2.132 263 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.234 263 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.234 263 G C -0.333 174.581 174.900 0.024 0.000 0.989 263 G CA -0.284 44.901 45.100 0.142 0.000 0.676 263 G HN 0.300 nan 8.290 nan 0.000 0.522 264 Y N 1.311 121.678 120.300 0.112 0.000 2.323 264 Y HA 0.496 5.046 4.550 -0.000 0.000 0.331 264 Y C -1.598 174.310 175.900 0.015 0.000 1.092 264 Y CA -2.186 55.967 58.100 0.088 0.000 1.150 264 Y CB 1.686 40.168 38.460 0.037 0.000 1.200 264 Y HN -0.010 nan 8.280 nan 0.000 0.472 265 P HA 0.065 nan 4.420 nan 0.000 0.271 265 P C 0.142 177.308 177.300 -0.222 0.000 1.220 265 P CA 0.470 63.303 63.100 -0.445 0.000 0.768 265 P CB 0.894 32.303 31.700 -0.485 0.000 0.848 266 I N 0.110 120.509 120.570 -0.284 0.000 4.557 266 I HA 0.518 4.687 4.170 -0.002 0.000 0.333 266 I C 0.377 176.516 176.117 0.036 0.000 1.332 266 I CA -0.312 60.910 61.300 -0.130 0.000 1.240 266 I CB 0.949 38.795 38.000 -0.257 0.000 1.312 266 I HN 0.305 nan 8.210 nan 0.000 0.457 267 G N 1.155 109.926 108.800 -0.049 0.000 2.677 267 G HA2 0.603 4.562 3.960 -0.002 0.000 0.291 267 G HA3 0.603 4.562 3.960 -0.002 0.000 0.291 267 G C -2.138 172.709 174.900 -0.089 0.000 1.435 267 G CA -0.441 44.688 45.100 0.049 0.000 0.826 267 G HN 0.189 nan 8.290 nan 0.000 0.491 268 Q N 0.014 119.781 119.800 -0.055 0.000 2.284 268 Q HA 0.596 4.935 4.340 -0.002 0.000 0.269 268 Q C -1.694 174.279 176.000 -0.044 0.000 1.026 268 Q CA -0.645 55.125 55.803 -0.056 0.000 0.831 268 Q CB 2.145 30.860 28.738 -0.038 0.000 1.322 268 Q HN 0.520 nan 8.270 nan 0.000 0.419 269 I N 4.926 125.475 120.570 -0.037 0.000 2.410 269 I HA 0.358 4.527 4.170 -0.002 0.000 0.286 269 I C -0.674 175.412 176.117 -0.051 0.000 1.009 269 I CA -0.633 60.641 61.300 -0.044 0.000 1.111 269 I CB 1.358 39.336 38.000 -0.037 0.000 1.262 269 I HN 0.468 nan 8.210 nan 0.000 0.443 270 L N 6.049 127.236 121.223 -0.061 0.000 2.343 270 L HA 0.514 4.853 4.340 -0.002 0.000 0.275 270 L C -0.309 176.476 176.870 -0.141 0.000 1.056 270 L CA -0.902 53.892 54.840 -0.077 0.000 0.804 270 L CB 1.298 43.325 42.059 -0.053 0.000 1.203 270 L HN 0.371 nan 8.230 nan 0.000 0.440 271 I N 2.903 123.358 120.570 -0.192 0.000 2.331 271 I HA 0.317 4.486 4.170 -0.002 0.000 0.292 271 I C -2.091 173.865 176.117 -0.269 0.000 0.998 271 I CA -2.613 58.460 61.300 -0.378 0.000 1.267 271 I CB 1.033 38.783 38.000 -0.416 0.000 1.386 271 I HN 0.213 nan 8.210 nan 0.000 0.476 272 P HA 0.129 nan 4.420 nan 0.000 0.262 272 P C 0.867 178.145 177.300 -0.037 0.000 1.182 272 P CA 0.796 63.842 63.100 -0.090 0.000 0.761 272 P CB 0.537 32.236 31.700 -0.001 0.000 0.795 273 G N 3.385 112.191 108.800 0.010 0.000 2.195 273 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.246 273 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.246 273 G C 1.279 176.233 174.900 0.089 0.000 0.984 273 G CA 0.435 45.581 45.100 0.078 0.000 0.633 273 G HN 0.652 nan 8.290 nan 0.000 0.525 274 R N 0.370 120.882 120.500 0.020 0.000 2.103 274 R HA -0.095 4.244 4.340 -0.002 0.000 0.242 274 R C 1.589 177.895 176.300 0.010 0.000 1.142 274 R CA 1.918 58.020 56.100 0.003 0.000 0.960 274 R CB -0.694 29.590 30.300 -0.027 0.000 0.858 274 R HN 0.297 nan 8.270 nan 0.000 0.439 275 D N 0.951 121.360 120.400 0.016 0.000 2.221 275 D HA -0.128 4.511 4.640 -0.002 0.000 0.204 275 D C 1.004 177.314 176.300 0.017 0.000 0.982 275 D CA 1.267 55.276 54.000 0.015 0.000 0.857 275 D CB -0.033 40.777 40.800 0.018 0.000 0.934 275 D HN 0.438 nan 8.370 nan 0.000 0.475 276 E N -0.890 119.335 120.200 0.043 0.000 2.479 276 E HA 0.271 4.620 4.350 -0.002 0.000 0.193 276 E C 1.293 177.844 176.600 -0.081 0.000 1.049 276 E CA 0.352 56.775 56.400 0.038 0.000 0.870 276 E CB 0.460 30.261 29.700 0.167 0.000 0.944 276 E HN 0.236 nan 8.360 nan 0.000 0.492 277 G N 0.549 109.302 108.800 -0.080 0.000 2.157 277 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.239 277 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.239 277 G C -0.073 174.704 174.900 -0.206 0.000 0.982 277 G CA -0.232 44.778 45.100 -0.150 0.000 0.650 277 G HN 0.342 nan 8.290 nan 0.000 0.527 278 H N -0.066 119.004 119.070 0.000 0.000 2.481 278 H HA 0.431 4.986 4.556 -0.001 0.000 0.339 278 H C 1.600 176.927 175.328 -0.001 0.000 1.131 278 H CA 0.260 56.314 56.048 0.010 0.000 1.301 278 H CB 0.851 30.625 29.762 0.021 0.000 1.476 278 H HN 0.189 nan 8.280 nan 0.000 0.529 279 M N 2.288 121.982 119.600 0.158 0.000 2.333 279 M HA -0.244 4.235 4.480 -0.002 0.000 0.199 279 M C 0.716 177.023 176.300 0.012 0.000 0.376 279 M CA 0.404 55.762 55.300 0.096 0.000 0.440 279 M CB -1.867 30.793 32.600 0.101 0.000 1.506 279 M HN 0.605 nan 8.290 nan 0.000 0.889 280 L N -0.954 120.257 121.223 -0.020 0.000 2.376 280 L HA -0.074 4.265 4.340 -0.002 0.000 0.219 280 L C 1.559 178.336 176.870 -0.156 0.000 1.133 280 L CA 0.780 55.570 54.840 -0.084 0.000 0.816 280 L CB -0.232 41.769 42.059 -0.097 0.000 0.933 280 L HN 0.348 nan 8.230 nan 0.000 0.449 281 R N 1.177 121.603 120.500 -0.123 0.000 4.792 281 R HA 0.065 4.404 4.340 -0.002 0.000 0.205 281 R C 0.206 176.543 176.300 0.061 0.000 1.875 281 R CA -0.212 55.806 56.100 -0.138 0.000 1.588 281 R CB -0.384 29.925 30.300 0.014 0.000 1.401 281 R HN 0.193 nan 8.270 nan 0.000 0.834 282 S N -0.233 115.486 115.700 0.033 0.000 2.430 282 S HA 0.048 4.517 4.470 -0.002 0.000 0.282 282 S C 1.291 175.989 174.600 0.163 0.000 1.186 282 S CA -0.616 57.635 58.200 0.086 0.000 1.060 282 S CB 1.295 64.510 63.200 0.024 0.000 0.966 282 S HN 0.459 nan 8.310 nan 0.000 0.501 283 T N -0.926 113.742 114.554 0.189 0.000 2.978 283 T HA 0.262 4.611 4.350 -0.002 0.000 0.248 283 T C 0.150 174.948 174.700 0.163 0.000 1.018 283 T CA 0.107 62.325 62.100 0.198 0.000 1.026 283 T CB -0.305 68.678 68.868 0.191 0.000 1.032 283 T HN 0.770 nan 8.240 nan 0.000 0.485 284 H N 1.439 120.549 119.070 0.067 0.000 3.029 284 H HA 0.541 5.096 4.556 -0.001 0.000 0.358 284 H C -3.194 172.153 175.328 0.033 0.000 1.129 284 H CA -1.378 54.702 56.048 0.052 0.000 1.230 284 H CB 2.992 32.780 29.762 0.042 0.000 1.827 284 H HN 0.020 nan 8.280 nan 0.000 0.530 285 P HA 0.335 nan 4.420 nan 0.000 0.308 285 P C -1.637 175.726 177.300 0.104 0.000 1.416 285 P CA -0.896 62.231 63.100 0.045 0.000 1.059 285 P CB 3.069 34.754 31.700 -0.024 0.000 1.289 286 Q N 1.314 121.091 119.800 -0.039 0.000 2.438 286 Q HA 0.510 4.849 4.340 -0.002 0.000 0.272 286 Q C -1.907 174.060 176.000 -0.054 0.000 0.994 286 Q CA -0.314 55.546 55.803 0.095 0.000 0.887 286 Q CB 1.215 30.146 28.738 0.323 0.000 1.432 286 Q HN 0.241 nan 8.270 nan 0.000 0.392 287 F N 2.466 122.421 119.950 0.007 0.000 2.379 287 F HA 0.501 5.027 4.527 -0.002 0.000 0.332 287 F C 0.525 175.999 175.800 -0.542 0.000 1.096 287 F CA -0.603 57.273 58.000 -0.207 0.000 1.105 287 F CB 0.859 39.729 39.000 -0.216 0.000 1.189 287 F HN 0.415 nan 8.300 nan 0.000 0.515 288 I N 4.697 124.985 120.570 -0.469 0.000 2.517 288 I HA 0.119 4.288 4.170 -0.002 0.000 0.285 288 I C -2.081 173.694 176.117 -0.569 0.000 1.106 288 I CA -1.734 59.007 61.300 -0.932 0.000 1.402 288 I CB 0.435 38.163 38.000 -0.453 0.000 1.399 288 I HN 0.249 nan 8.210 nan 0.000 0.535 289 P HA -0.100 nan 4.420 nan 0.000 0.261 289 P C 0.787 177.874 177.300 -0.355 0.000 1.165 289 P CA 0.891 63.700 63.100 -0.484 0.000 0.759 289 P CB 0.372 31.804 31.700 -0.446 0.000 0.772 290 G N 1.432 110.022 108.800 -0.351 0.000 2.155 290 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.257 290 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.257 290 G C 0.279 175.069 174.900 -0.184 0.000 0.983 290 G CA 0.564 45.519 45.100 -0.242 0.000 0.676 290 G HN 0.896 nan 8.290 nan 0.000 0.528 291 T N -3.091 111.346 114.554 -0.194 0.000 2.838 291 T HA 0.604 4.953 4.350 -0.002 0.000 0.292 291 T C 0.520 175.140 174.700 -0.134 0.000 1.113 291 T CA 0.176 62.194 62.100 -0.138 0.000 1.008 291 T CB 1.602 70.406 68.868 -0.107 0.000 1.259 291 T HN 0.509 nan 8.240 nan 0.000 0.520 292 N N -0.107 118.550 118.700 -0.071 0.000 2.238 292 N HA 0.059 4.798 4.740 -0.002 0.000 0.222 292 N C 0.020 175.637 175.510 0.179 0.000 1.133 292 N CA -0.458 52.593 53.050 0.003 0.000 0.854 292 N CB 0.226 38.681 38.487 -0.053 0.000 1.041 292 N HN 0.778 nan 8.380 nan 0.000 0.510 293 Q N 1.147 120.994 119.800 0.078 0.000 2.314 293 Q HA 0.257 4.596 4.340 -0.002 0.000 0.257 293 Q C -1.188 174.716 176.000 -0.160 0.000 0.975 293 Q CA -0.634 55.130 55.803 -0.066 0.000 0.933 293 Q CB 0.777 29.433 28.738 -0.137 0.000 1.195 293 Q HN 0.284 nan 8.270 nan 0.000 0.426 294 L N 5.202 126.212 121.223 -0.356 0.000 2.325 294 L HA 0.450 4.789 4.340 -0.002 0.000 0.279 294 L C -1.068 175.536 176.870 -0.443 0.000 1.054 294 L CA -0.347 54.102 54.840 -0.651 0.000 0.804 294 L CB 1.130 42.681 42.059 -0.846 0.000 1.200 294 L HN 0.597 nan 8.230 nan 0.000 0.436 295 I N 6.038 126.385 120.570 -0.372 0.000 2.441 295 I HA 0.426 4.595 4.170 -0.002 0.000 0.295 295 I C -0.356 175.683 176.117 -0.129 0.000 0.994 295 I CA -0.407 60.724 61.300 -0.282 0.000 1.144 295 I CB 1.593 39.442 38.000 -0.251 0.000 1.314 295 I HN 0.517 nan 8.210 nan 0.000 0.445 296 I N 5.416 125.969 120.570 -0.029 0.000 2.478 296 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 296 I C -0.137 176.070 176.117 0.151 0.000 1.042 296 I CA -0.616 60.720 61.300 0.059 0.000 1.067 296 I CB 2.002 40.035 38.000 0.055 0.000 1.233 296 I HN 0.616 nan 8.210 nan 0.000 0.431 297 C N 2.948 122.331 119.300 0.139 0.000 2.365 297 C HA 0.896 5.355 4.460 -0.002 0.000 0.351 297 C C 0.312 175.408 174.990 0.177 0.000 1.240 297 C CA -0.372 58.734 59.018 0.146 0.000 2.062 297 C CB 0.823 28.616 27.740 0.088 0.000 2.387 297 C HN 0.836 nan 8.230 nan 0.000 0.537 298 S N 1.359 117.183 115.700 0.206 0.000 2.656 298 S HA 0.839 5.308 4.470 -0.002 0.000 0.273 298 S C -1.297 173.405 174.600 0.170 0.000 1.168 298 S CA -0.542 57.774 58.200 0.192 0.000 0.817 298 S CB 1.689 65.014 63.200 0.208 0.000 1.146 298 S HN 1.235 nan 8.310 nan 0.000 0.475 299 N N 0.068 118.855 118.700 0.145 0.000 2.494 299 N HA 0.462 5.201 4.740 -0.002 0.000 0.270 299 N C -1.743 173.842 175.510 0.125 0.000 1.285 299 N CA -0.616 52.511 53.050 0.127 0.000 0.812 299 N CB 1.493 40.048 38.487 0.113 0.000 1.557 299 N HN 0.334 nan 8.380 nan 0.000 0.487 300 D N 0.448 120.923 120.400 0.126 0.000 2.643 300 D HA 0.367 5.006 4.640 -0.002 0.000 0.244 300 D C 0.798 177.171 176.300 0.121 0.000 1.257 300 D CA -0.371 53.711 54.000 0.136 0.000 0.831 300 D CB -0.229 40.677 40.800 0.176 0.000 1.043 300 D HN 0.636 nan 8.370 nan 0.000 0.488 301 I N 0.240 120.883 120.570 0.123 0.000 2.194 301 I HA -0.294 3.875 4.170 -0.002 0.000 0.246 301 I C 1.902 178.077 176.117 0.097 0.000 1.093 301 I CA 1.226 62.602 61.300 0.127 0.000 1.355 301 I CB 0.020 38.129 38.000 0.181 0.000 1.046 301 I HN 0.159 nan 8.210 nan 0.000 0.413 302 E N 0.075 120.323 120.200 0.079 0.000 2.209 302 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 302 E C 1.563 178.175 176.600 0.020 0.000 0.993 302 E CA 1.018 57.443 56.400 0.042 0.000 0.819 302 E CB 0.016 29.725 29.700 0.015 0.000 0.745 302 E HN 0.424 nan 8.360 nan 0.000 0.477 303 M N -0.966 118.657 119.600 0.038 0.000 2.405 303 M HA 0.219 4.698 4.480 -0.002 0.000 0.292 303 M C 0.929 177.286 176.300 0.096 0.000 1.111 303 M CA 0.329 55.653 55.300 0.040 0.000 0.979 303 M CB 0.725 33.334 32.600 0.014 0.000 1.426 303 M HN 0.193 nan 8.290 nan 0.000 0.509 304 G N 0.892 109.742 108.800 0.085 0.000 2.160 304 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.251 304 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.251 304 G C 0.461 175.414 174.900 0.087 0.000 1.008 304 G CA 0.146 45.294 45.100 0.079 0.000 0.724 304 G HN 0.638 nan 8.290 nan 0.000 0.514 305 G N -0.851 108.015 108.800 0.109 0.000 2.583 305 G HA2 0.803 4.762 3.960 -0.002 0.000 0.280 305 G HA3 0.803 4.762 3.960 -0.002 0.000 0.280 305 G C 0.836 175.781 174.900 0.075 0.000 1.376 305 G CA 0.066 45.223 45.100 0.095 0.000 1.043 305 G HN 1.099 nan 8.290 nan 0.000 0.538 306 G N -1.302 107.532 108.800 0.056 0.000 2.543 306 G HA2 0.467 4.426 3.960 -0.002 0.000 0.267 306 G HA3 0.467 4.426 3.960 -0.002 0.000 0.267 306 G C -0.544 174.382 174.900 0.043 0.000 1.406 306 G CA -0.210 44.912 45.100 0.036 0.000 1.048 306 G HN 0.702 nan 8.290 nan 0.000 0.548 307 S N -0.263 115.439 115.700 0.003 0.000 2.596 307 S HA 0.555 5.024 4.470 -0.002 0.000 0.318 307 S C -0.581 173.984 174.600 -0.057 0.000 1.097 307 S CA -0.353 57.843 58.200 -0.006 0.000 1.080 307 S CB 1.463 64.641 63.200 -0.036 0.000 0.991 307 S HN 0.570 nan 8.310 nan 0.000 0.471 308 M N 3.822 123.402 119.600 -0.034 0.000 2.530 308 M HA 0.603 5.082 4.480 -0.002 0.000 0.307 308 M C -2.129 174.071 176.300 -0.168 0.000 1.161 308 M CA -0.625 54.573 55.300 -0.171 0.000 0.903 308 M CB 1.292 33.703 32.600 -0.315 0.000 1.711 308 M HN 0.574 nan 8.290 nan 0.000 0.451 309 L N 4.612 125.711 121.223 -0.207 0.000 2.307 309 L HA 0.519 4.858 4.340 -0.002 0.000 0.284 309 L C -1.358 175.418 176.870 -0.155 0.000 1.023 309 L CA -0.656 54.170 54.840 -0.024 0.000 0.810 309 L CB 1.091 43.268 42.059 0.195 0.000 1.231 309 L HN 0.701 nan 8.230 nan 0.000 0.423 310 Y N 0.751 121.108 120.300 0.093 0.000 2.602 310 Y HA 0.645 5.194 4.550 -0.001 0.000 0.330 310 Y C 0.443 176.322 175.900 -0.036 0.000 1.114 310 Y CA -0.591 57.548 58.100 0.065 0.000 1.182 310 Y CB 2.292 40.767 38.460 0.024 0.000 1.305 310 Y HN 0.414 nan 8.280 nan 0.000 0.502 311 T N 1.008 115.631 114.554 0.115 0.000 2.889 311 T HA 0.710 5.059 4.350 -0.002 0.000 0.315 311 T C -1.747 172.915 174.700 -0.063 0.000 1.291 311 T CA -0.480 61.562 62.100 -0.096 0.000 1.028 311 T CB 0.818 69.509 68.868 -0.295 0.000 1.235 311 T HN 0.871 nan 8.240 nan 0.000 0.491 312 V N 1.244 121.077 119.914 -0.137 0.000 3.253 312 V HA 0.744 4.863 4.120 -0.002 0.000 0.300 312 V C -1.565 174.431 176.094 -0.164 0.000 1.398 312 V CA -1.251 60.975 62.300 -0.124 0.000 1.067 312 V CB 2.128 33.880 31.823 -0.118 0.000 1.102 312 V HN 0.803 nan 8.190 nan 0.000 0.455 313 N N 1.250 119.850 118.700 -0.168 0.000 2.419 313 N HA 0.666 5.405 4.740 -0.002 0.000 0.277 313 N C 0.193 175.583 175.510 -0.199 0.000 1.006 313 N CA 0.474 53.425 53.050 -0.165 0.000 0.923 313 N CB 1.946 40.319 38.487 -0.190 0.000 1.140 313 N HN 1.224 nan 8.380 nan 0.000 0.488 314 G N 0.387 109.167 108.800 -0.035 0.000 2.563 314 G HA2 0.266 4.225 3.960 -0.002 0.000 0.283 314 G HA3 0.266 4.225 3.960 -0.002 0.000 0.283 314 G C 0.630 175.484 174.900 -0.077 0.000 1.309 314 G CA -0.388 44.755 45.100 0.073 0.000 1.022 314 G HN 0.467 nan 8.290 nan 0.000 0.501 315 F N 0.568 120.559 119.950 0.067 0.000 2.234 315 F HA 0.256 4.782 4.527 -0.002 0.000 0.299 315 F C 1.710 177.445 175.800 -0.107 0.000 1.087 315 F CA 1.625 59.495 58.000 -0.217 0.000 1.340 315 F CB 0.040 38.826 39.000 -0.356 0.000 1.031 315 F HN 0.519 nan 8.300 nan 0.000 0.500 316 A N -0.977 121.938 122.820 0.159 0.000 2.567 316 A HA 0.513 4.832 4.320 -0.002 0.000 0.289 316 A C -0.673 176.775 177.584 -0.226 0.000 1.177 316 A CA -1.006 51.045 52.037 0.023 0.000 0.694 316 A CB 0.808 19.865 19.000 0.095 0.000 1.292 316 A HN -0.062 nan 8.150 nan 0.000 0.425 317 K N 0.368 120.627 120.400 -0.235 0.000 2.319 317 K HA 0.384 4.703 4.320 -0.002 0.000 0.265 317 K C 0.768 176.993 176.600 -0.626 0.000 1.000 317 K CA 0.474 56.535 56.287 -0.376 0.000 0.943 317 K CB 0.573 32.944 32.500 -0.216 0.000 0.950 317 K HN 0.863 nan 8.250 nan 0.000 0.485 318 G N 1.061 109.364 108.800 -0.828 0.000 2.559 318 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.235 318 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.235 318 G C -0.531 174.219 174.900 -0.250 0.000 1.266 318 G CA -0.086 44.575 45.100 -0.731 0.000 0.847 318 G HN 0.690 nan 8.290 nan 0.000 0.583 319 H N 0.422 119.408 119.070 -0.140 0.000 2.652 319 H HA 0.242 4.797 4.556 -0.001 0.000 0.349 319 H C 0.263 175.622 175.328 0.050 0.000 1.099 319 H CA -0.248 55.794 56.048 -0.012 0.000 1.417 319 H CB 0.909 30.722 29.762 0.086 0.000 1.457 319 H HN 0.213 nan 8.280 nan 0.000 0.568 320 Q N 3.951 123.403 119.800 -0.579 0.000 2.534 320 Q HA 0.134 4.473 4.340 -0.002 0.000 0.223 320 Q C 0.085 175.889 176.000 -0.326 0.000 1.239 320 Q CA -0.194 55.402 55.803 -0.345 0.000 0.936 320 Q CB -0.123 28.481 28.738 -0.223 0.000 1.457 320 Q HN 0.767 nan 8.270 nan 0.000 0.547 321 S N 0.287 116.054 115.700 0.112 0.000 2.626 321 S HA 0.165 4.635 4.470 -0.002 0.000 0.257 321 S C 1.039 175.782 174.600 0.240 0.000 1.288 321 S CA -0.662 57.674 58.200 0.226 0.000 0.980 321 S CB 0.341 63.755 63.200 0.355 0.000 0.975 321 S HN 0.516 nan 8.310 nan 0.000 0.577 322 F N 2.556 122.540 119.950 0.058 0.000 2.147 322 F HA -0.193 4.333 4.527 -0.001 0.000 0.301 322 F C 2.762 178.420 175.800 -0.236 0.000 1.084 322 F CA 2.307 60.254 58.000 -0.088 0.000 1.268 322 F CB -0.655 38.258 39.000 -0.145 0.000 1.009 322 F HN 0.740 nan 8.300 nan 0.000 0.486 323 Q N -0.941 118.623 119.800 -0.392 0.000 2.437 323 Q HA -0.192 4.148 4.340 -0.002 0.000 0.210 323 Q C 1.288 176.897 176.000 -0.652 0.000 0.972 323 Q CA 1.425 56.848 55.803 -0.632 0.000 0.903 323 Q CB -1.133 27.229 28.738 -0.627 0.000 0.967 323 Q HN 0.477 nan 8.270 nan 0.000 0.486 324 F N 0.980 120.852 119.950 -0.129 0.000 2.695 324 F HA 0.289 4.815 4.527 -0.002 0.000 0.303 324 F C 1.183 176.908 175.800 -0.125 0.000 1.091 324 F CA -0.731 57.210 58.000 -0.098 0.000 1.300 324 F CB 0.049 39.010 39.000 -0.065 0.000 1.071 324 F HN 0.039 nan 8.300 nan 0.000 0.578 325 Q N 1.483 121.235 119.800 -0.079 0.000 2.386 325 Q HA 0.195 4.534 4.340 -0.002 0.000 0.282 325 Q C -0.692 175.258 176.000 -0.083 0.000 1.050 325 Q CA 0.065 55.819 55.803 -0.082 0.000 0.918 325 Q CB 0.710 29.343 28.738 -0.175 0.000 1.266 325 Q HN 0.153 nan 8.270 nan 0.000 0.423 326 L N 0.000 121.206 121.223 -0.029 0.000 2.949 326 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 326 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 326 L CB 0.000 42.060 42.059 0.003 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502