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 1fae_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSPANKVYQ DRFESMYSKI KDPANGYFSE QGIPYHSIET LMVEAPDYGH DATA SEQUENCE VTTSEAMSYY MWLEAMHGRF SGDFTGFDKS WSVTEQYLIP TEKDQPNTSM DATA SEQUENCE SRYDANKPAT YAPEFQDPSK YPSPLDTSQP VGRDPINSQL TSAYGTSMLY DATA SEQUENCE GMHWILDVDN WYGFGARADG TSKPSYINTF QRGEQESTWE TIPQPCWDEH DATA SEQUENCE KFGGQYGFLD LFTKDTGTPA KQFKYTNAPD ADARAVQATY WADQWAKEQG DATA SEQUENCE KSVSTSVGKA TKMGDYLRYS FFDKYFRKIG QPSQAGTGYD AAHYLLSWYY DATA SEQUENCE AWGGGIDSTW SWIIGSSHNH FGYQNPFAAW VLSTDANFKP KSSNGASDWA DATA SEQUENCE KSLDRQLEFY QWLQSAEGAI AGGATNSWNG RYEAVPSGTS TFYGMGYVEN DATA SEQUENCE PVYADPGSNT WFGMQVWSMQ RVAELYYKTG DARAKKLLDK WAKWINGEIK DATA SEQUENCE FNADGTFQIP STIDWEGQPD TWNPTQGYTG NANLHVKVVN YGTDLGCASS DATA SEQUENCE LANTLTYYAA KSGDETSRQN AQKLLDAMWN NYSDSKGIST VEQRGDYHRF DATA SEQUENCE LDQEVFVPAG WTGKMPNGDV IKSGVKFIDI RSKYKQDPEW QTMVAALQAG DATA SEQUENCE QVPTQRLHRF WAQSEFAVAN GVYAILFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 S N 1.566 117.287 115.700 0.036 0.000 2.572 2 S HA 0.480 4.950 4.470 -0.000 0.000 0.279 2 S C 1.098 175.708 174.600 0.016 0.000 1.341 2 S CA 0.300 58.519 58.200 0.031 0.000 1.043 2 S CB 0.562 63.761 63.200 -0.003 0.000 0.887 2 S HN 1.562 nan 8.310 nan 0.000 0.516 3 S N 2.732 118.442 115.700 0.016 0.000 2.573 3 S HA 0.257 4.727 4.470 -0.000 0.000 0.277 3 S C -2.627 171.969 174.600 -0.007 0.000 1.346 3 S CA -1.134 57.069 58.200 0.005 0.000 1.034 3 S CB -0.680 62.524 63.200 0.006 0.000 0.879 3 S HN 0.404 nan 8.310 nan 0.000 0.528 4 P HA 0.434 nan 4.420 nan 0.000 0.268 4 P C -0.937 176.355 177.300 -0.013 0.000 1.205 4 P CA -0.158 62.937 63.100 -0.008 0.000 0.771 4 P CB 0.441 32.134 31.700 -0.012 0.000 0.858 5 A N 2.367 125.187 122.820 -0.001 0.000 2.356 5 A HA 0.398 4.718 4.320 -0.000 0.000 0.323 5 A C -0.044 177.524 177.584 -0.025 0.000 1.119 5 A CA -0.716 51.321 52.037 0.000 0.000 0.790 5 A CB 0.654 19.711 19.000 0.094 0.000 1.273 5 A HN 0.544 nan 8.150 nan 0.000 0.452 6 N N 1.111 119.810 118.700 -0.002 0.000 2.417 6 N HA -0.063 4.677 4.740 -0.000 0.000 0.272 6 N C 0.875 176.376 175.510 -0.015 0.000 1.304 6 N CA 0.403 53.480 53.050 0.045 0.000 0.906 6 N CB 0.695 39.289 38.487 0.179 0.000 1.135 6 N HN 0.747 nan 8.380 nan 0.000 0.483 7 K N 2.999 123.364 120.400 -0.058 0.000 2.113 7 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 7 K C 1.576 178.065 176.600 -0.185 0.000 1.047 7 K CA 1.183 57.396 56.287 -0.124 0.000 0.928 7 K CB 0.111 32.554 32.500 -0.095 0.000 0.716 7 K HN 0.397 nan 8.250 nan 0.000 0.446 8 V N 0.237 120.035 119.914 -0.194 0.000 2.255 8 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 8 V C 1.868 177.596 176.094 -0.611 0.000 1.051 8 V CA 1.893 63.948 62.300 -0.408 0.000 1.018 8 V CB -0.601 30.928 31.823 -0.489 0.000 0.641 8 V HN 0.327 nan 8.190 nan 0.000 0.445 9 Y N -0.067 120.102 120.300 -0.218 0.000 2.373 9 Y HA -0.162 4.388 4.550 -0.000 0.000 0.293 9 Y C 2.650 178.373 175.900 -0.294 0.000 1.129 9 Y CA 1.520 59.471 58.100 -0.249 0.000 1.226 9 Y CB -0.343 38.066 38.460 -0.085 0.000 1.000 9 Y HN 0.276 nan 8.280 nan 0.000 0.549 10 Q N 0.607 120.245 119.800 -0.270 0.000 2.079 10 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 10 Q C 1.188 176.960 176.000 -0.379 0.000 0.974 10 Q CA 1.861 57.320 55.803 -0.573 0.000 0.840 10 Q CB -0.025 28.263 28.738 -0.750 0.000 0.898 10 Q HN 0.357 nan 8.270 nan 0.000 0.430 11 D N 0.161 120.373 120.400 -0.313 0.000 2.144 11 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 11 D C 1.919 178.070 176.300 -0.249 0.000 0.984 11 D CA 1.023 54.880 54.000 -0.237 0.000 0.834 11 D CB -0.056 40.607 40.800 -0.229 0.000 0.955 11 D HN 0.309 nan 8.370 nan 0.000 0.465 12 R N -0.416 119.823 120.500 -0.435 0.000 2.092 12 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 12 R C 2.276 178.457 176.300 -0.199 0.000 1.119 12 R CA 0.595 56.349 56.100 -0.576 0.000 0.970 12 R CB -0.485 29.227 30.300 -0.981 0.000 0.864 12 R HN 0.211 nan 8.270 nan 0.000 0.440 13 F N 2.511 122.319 119.950 -0.237 0.000 2.102 13 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 13 F C 1.941 177.760 175.800 0.031 0.000 1.105 13 F CA 1.596 59.537 58.000 -0.098 0.000 1.239 13 F CB -0.100 38.852 39.000 -0.081 0.000 0.991 13 F HN -0.062 nan 8.300 nan 0.000 0.474 14 E N -0.491 119.679 120.200 -0.050 0.000 2.118 14 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 14 E C 2.384 178.983 176.600 -0.000 0.000 0.992 14 E CA 1.369 57.764 56.400 -0.008 0.000 0.804 14 E CB -0.408 29.333 29.700 0.068 0.000 0.741 14 E HN 0.420 nan 8.360 nan 0.000 0.458 15 S N 0.100 115.816 115.700 0.027 0.000 2.355 15 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 15 S C 1.969 176.626 174.600 0.095 0.000 1.031 15 S CA 0.914 59.187 58.200 0.121 0.000 0.993 15 S CB 0.020 63.398 63.200 0.296 0.000 0.859 15 S HN 0.113 nan 8.310 nan 0.000 0.453 16 M N 0.040 119.676 119.600 0.061 0.000 2.132 16 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 16 M C 2.002 178.234 176.300 -0.114 0.000 1.065 16 M CA 1.377 56.693 55.300 0.027 0.000 1.122 16 M CB -1.450 31.170 32.600 0.033 0.000 1.365 16 M HN 0.579 nan 8.290 nan 0.000 0.411 17 Y N 0.858 120.919 120.300 -0.397 0.000 2.181 17 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 17 Y C 2.494 178.297 175.900 -0.162 0.000 1.146 17 Y CA 2.007 59.884 58.100 -0.371 0.000 1.164 17 Y CB -0.250 37.885 38.460 -0.541 0.000 0.982 17 Y HN 0.181 nan 8.280 nan 0.000 0.515 18 S N 0.029 115.705 115.700 -0.041 0.000 2.383 18 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 18 S C 1.850 176.413 174.600 -0.062 0.000 1.026 18 S CA 1.448 59.622 58.200 -0.043 0.000 0.981 18 S CB -0.192 63.039 63.200 0.051 0.000 0.818 18 S HN 0.441 nan 8.310 nan 0.000 0.472 19 K N 0.804 121.188 120.400 -0.026 0.000 2.057 19 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 19 K C 1.938 178.568 176.600 0.050 0.000 1.050 19 K CA 1.069 57.375 56.287 0.032 0.000 0.935 19 K CB -0.269 32.272 32.500 0.068 0.000 0.715 19 K HN 0.317 nan 8.250 nan 0.000 0.439 20 I N 1.240 121.742 120.570 -0.114 0.000 2.315 20 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 20 I C 1.744 177.890 176.117 0.050 0.000 1.117 20 I CA 1.111 62.267 61.300 -0.240 0.000 1.404 20 I CB -0.029 37.734 38.000 -0.395 0.000 1.071 20 I HN 0.028 nan 8.210 nan 0.000 0.419 21 K N 0.182 120.497 120.400 -0.142 0.000 2.426 21 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 21 K C 0.212 176.772 176.600 -0.066 0.000 1.028 21 K CA 0.158 56.343 56.287 -0.169 0.000 1.047 21 K CB -0.560 31.657 32.500 -0.471 0.000 0.821 21 K HN 0.165 nan 8.250 nan 0.000 0.513 22 D N 3.128 123.535 120.400 0.010 0.000 2.389 22 D HA -0.014 4.625 4.640 -0.000 0.000 0.263 22 D C -1.345 174.991 176.300 0.060 0.000 1.255 22 D CA -1.755 52.262 54.000 0.029 0.000 0.914 22 D CB 1.174 41.999 40.800 0.043 0.000 1.116 22 D HN -0.043 nan 8.370 nan 0.000 0.502 23 P HA -0.150 nan 4.420 nan 0.000 0.221 23 P C 0.859 178.179 177.300 0.032 0.000 1.145 23 P CA 0.793 63.912 63.100 0.031 0.000 0.795 23 P CB 0.157 31.859 31.700 0.003 0.000 0.775 24 A N -0.205 122.628 122.820 0.021 0.000 2.119 24 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 24 A C 2.012 179.589 177.584 -0.011 0.000 1.153 24 A CA 1.043 53.083 52.037 0.005 0.000 0.692 24 A CB -0.914 18.086 19.000 0.000 0.000 0.799 24 A HN 0.115 nan 8.150 nan 0.000 0.458 25 N N -0.502 118.201 118.700 0.006 0.000 2.424 25 N HA 0.082 4.822 4.740 -0.000 0.000 0.178 25 N C 1.194 176.616 175.510 -0.147 0.000 1.060 25 N CA 1.051 54.065 53.050 -0.061 0.000 0.901 25 N CB 0.016 38.523 38.487 0.034 0.000 0.979 25 N HN 0.572 nan 8.380 nan 0.000 0.451 26 G N 0.381 109.169 108.800 -0.020 0.000 2.221 26 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.265 26 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.265 26 G C 0.480 175.376 174.900 -0.006 0.000 1.041 26 G CA 0.339 45.439 45.100 0.001 0.000 0.807 26 G HN 0.428 nan 8.290 nan 0.000 0.502 27 Y N -1.448 118.887 120.300 0.058 0.000 2.457 27 Y HA 0.378 4.928 4.550 -0.000 0.000 0.292 27 Y C 1.407 177.010 175.900 -0.496 0.000 1.125 27 Y CA 0.734 58.775 58.100 -0.097 0.000 1.254 27 Y CB 0.185 38.611 38.460 -0.056 0.000 1.012 27 Y HN 0.322 nan 8.280 nan 0.000 0.555 28 F N -1.021 118.817 119.950 -0.187 0.000 2.556 28 F HA 0.369 4.896 4.527 -0.000 0.000 0.327 28 F C 0.581 176.012 175.800 -0.615 0.000 1.059 28 F CA -1.574 56.114 58.000 -0.519 0.000 0.953 28 F CB 1.027 39.810 39.000 -0.362 0.000 1.227 28 F HN -0.350 nan 8.300 nan 0.000 0.478 29 S N -0.088 115.211 115.700 -0.668 0.000 2.655 29 S HA 0.168 4.637 4.470 -0.000 0.000 0.265 29 S C 0.974 175.484 174.600 -0.150 0.000 1.240 29 S CA -0.170 57.776 58.200 -0.423 0.000 0.986 29 S CB 0.798 63.719 63.200 -0.466 0.000 0.985 29 S HN 0.816 nan 8.310 nan 0.000 0.562 30 E N -0.112 120.045 120.200 -0.071 0.000 2.268 30 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 30 E C 1.470 178.037 176.600 -0.056 0.000 0.995 30 E CA 0.997 57.372 56.400 -0.041 0.000 0.836 30 E CB -0.431 29.263 29.700 -0.011 0.000 0.763 30 E HN 0.783 nan 8.360 nan 0.000 0.491 31 Q N 0.082 119.818 119.800 -0.108 0.000 2.403 31 Q HA 0.126 4.465 4.340 -0.000 0.000 0.203 31 Q C 0.736 176.699 176.000 -0.061 0.000 0.932 31 Q CA 0.376 56.117 55.803 -0.103 0.000 0.945 31 Q CB 0.701 29.272 28.738 -0.277 0.000 1.045 31 Q HN 0.557 nan 8.270 nan 0.000 0.511 32 G N 1.208 109.962 108.800 -0.078 0.000 2.132 32 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.234 32 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.234 32 G C -0.007 174.920 174.900 0.046 0.000 0.989 32 G CA -0.308 44.777 45.100 -0.024 0.000 0.676 32 G HN 0.296 nan 8.290 nan 0.000 0.522 33 I N 2.662 123.152 120.570 -0.134 0.000 2.331 33 I HA 0.323 4.492 4.170 -0.000 0.000 0.292 33 I C -1.684 174.095 176.117 -0.563 0.000 0.998 33 I CA -2.480 58.663 61.300 -0.262 0.000 1.267 33 I CB 1.655 39.439 38.000 -0.359 0.000 1.386 33 I HN -0.085 nan 8.210 nan 0.000 0.476 34 P HA 0.109 nan 4.420 nan 0.000 0.276 34 P C -1.190 175.579 177.300 -0.885 0.000 1.230 34 P CA 0.060 62.292 63.100 -1.447 0.000 0.776 34 P CB 0.488 30.859 31.700 -2.216 0.000 0.888 35 Y N 0.330 120.263 120.300 -0.613 0.000 2.298 35 Y HA 0.068 4.617 4.550 -0.000 0.000 0.329 35 Y C 2.524 178.333 175.900 -0.153 0.000 1.293 35 Y CA -0.185 57.704 58.100 -0.351 0.000 1.388 35 Y CB 0.295 38.484 38.460 -0.452 0.000 1.309 35 Y HN 0.506 nan 8.280 nan 0.000 0.544 36 H N 0.268 119.405 119.070 0.113 0.000 2.353 36 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 36 H C -0.039 175.419 175.328 0.218 0.000 1.090 36 H CA 1.200 57.356 56.048 0.180 0.000 1.327 36 H CB 0.197 30.052 29.762 0.155 0.000 1.383 36 H HN 0.468 nan 8.280 nan 0.000 0.508 37 S N -2.105 113.694 115.700 0.166 0.000 2.570 37 S HA 0.254 4.724 4.470 -0.000 0.000 0.270 37 S C 0.766 175.419 174.600 0.088 0.000 1.149 37 S CA -0.503 57.763 58.200 0.110 0.000 0.837 37 S CB 0.650 63.911 63.200 0.102 0.000 1.124 37 S HN 0.177 nan 8.310 nan 0.000 0.465 38 I N 0.607 121.182 120.570 0.009 0.000 2.179 38 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 38 I C 0.566 176.693 176.117 0.017 0.000 1.088 38 I CA 1.166 62.421 61.300 -0.075 0.000 1.357 38 I CB -0.318 37.504 38.000 -0.298 0.000 1.051 38 I HN 0.656 nan 8.210 nan 0.000 0.409 39 E N 0.813 121.009 120.200 -0.008 0.000 2.384 39 E HA -0.008 4.341 4.350 -0.000 0.000 0.266 39 E C 1.218 177.711 176.600 -0.178 0.000 1.012 39 E CA 0.367 56.735 56.400 -0.054 0.000 0.901 39 E CB 0.559 30.272 29.700 0.021 0.000 0.967 39 E HN 0.252 nan 8.360 nan 0.000 0.435 40 T N 0.335 114.691 114.554 -0.330 0.000 3.009 40 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 40 T C 0.898 175.485 174.700 -0.189 0.000 1.063 40 T CA -0.190 61.550 62.100 -0.600 0.000 1.139 40 T CB 0.050 68.490 68.868 -0.714 0.000 0.890 40 T HN 0.214 nan 8.240 nan 0.000 0.471 41 L N 2.537 123.815 121.223 0.092 0.000 2.448 41 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 41 L C -0.514 176.531 176.870 0.293 0.000 1.201 41 L CA -0.053 54.965 54.840 0.297 0.000 1.036 41 L CB -0.134 42.059 42.059 0.224 0.000 1.325 41 L HN 0.378 nan 8.230 nan 0.000 0.441 42 M N 5.238 125.011 119.600 0.288 0.000 2.206 42 M HA 0.571 5.051 4.480 -0.000 0.000 0.272 42 M C -2.010 174.389 176.300 0.165 0.000 1.012 42 M CA -0.362 55.097 55.300 0.264 0.000 0.986 42 M CB 1.789 34.491 32.600 0.170 0.000 1.740 42 M HN -0.029 nan 8.290 nan 0.000 0.472 43 V N 6.233 126.218 119.914 0.120 0.000 2.524 43 V HA 0.624 4.744 4.120 -0.000 0.000 0.297 43 V C -0.146 175.890 176.094 -0.098 0.000 1.035 43 V CA -0.034 62.132 62.300 -0.223 0.000 0.867 43 V CB 1.356 32.581 31.823 -0.996 0.000 1.004 43 V HN 0.987 nan 8.190 nan 0.000 0.426 44 E N 3.917 124.044 120.200 -0.121 0.000 2.349 44 E HA 0.324 4.674 4.350 -0.000 0.000 0.230 44 E C 0.829 177.420 176.600 -0.015 0.000 1.073 44 E CA 0.648 57.032 56.400 -0.026 0.000 1.635 44 E CB 0.726 30.470 29.700 0.074 0.000 3.361 44 E HN 0.580 nan 8.360 nan 0.000 1.066 45 A N 1.149 123.981 122.820 0.019 0.000 1.808 45 A HA 0.418 4.737 4.320 -0.000 0.000 0.190 45 A C -2.127 175.577 177.584 0.199 0.000 1.822 45 A CA 0.230 52.386 52.037 0.199 0.000 1.090 45 A CB -0.430 18.693 19.000 0.206 0.000 1.004 45 A HN 0.210 nan 8.150 nan 0.000 0.602 46 P HA 0.297 nan 4.420 nan 0.000 0.276 46 P C -1.285 175.973 177.300 -0.070 0.000 1.261 46 P CA 0.346 63.426 63.100 -0.033 0.000 0.800 46 P CB 0.838 32.435 31.700 -0.171 0.000 1.066 47 D N -1.729 118.674 120.400 0.006 0.000 2.462 47 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 47 D C -0.601 175.863 176.300 0.273 0.000 1.173 47 D CA -0.306 53.737 54.000 0.072 0.000 0.831 47 D CB -0.501 40.379 40.800 0.133 0.000 1.001 47 D HN 0.238 nan 8.370 nan 0.000 0.499 48 Y N -0.430 119.855 120.300 -0.026 0.000 2.482 48 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 48 Y C 1.129 176.934 175.900 -0.158 0.000 1.091 48 Y CA -1.033 56.934 58.100 -0.223 0.000 1.027 48 Y CB 1.883 39.967 38.460 -0.628 0.000 1.306 48 Y HN -0.138 nan 8.280 nan 0.000 0.446 49 G N 2.215 110.587 108.800 -0.712 0.000 2.432 49 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 49 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 49 G C 0.696 175.391 174.900 -0.342 0.000 1.135 49 G CA 0.832 45.680 45.100 -0.420 0.000 0.767 49 G HN 0.846 nan 8.290 nan 0.000 0.550 50 H N -0.430 117.980 119.070 -1.100 0.000 2.567 50 H HA 0.287 4.843 4.556 -0.000 0.000 0.294 50 H C 0.528 175.796 175.328 -0.100 0.000 1.050 50 H CA -0.642 54.999 56.048 -0.679 0.000 1.168 50 H CB 0.286 29.449 29.762 -0.998 0.000 1.422 50 H HN 0.274 nan 8.280 nan 0.000 0.562 51 V N -1.520 118.435 119.914 0.069 0.000 2.837 51 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 51 V C 0.407 176.561 176.094 0.100 0.000 1.059 51 V CA -0.614 61.760 62.300 0.123 0.000 1.004 51 V CB 2.070 33.955 31.823 0.102 0.000 1.045 51 V HN 0.015 nan 8.190 nan 0.000 0.465 52 T N 1.397 115.978 114.554 0.044 0.000 2.926 52 T HA 0.810 5.160 4.350 -0.000 0.000 0.289 52 T C -0.235 174.469 174.700 0.006 0.000 1.054 52 T CA 0.305 62.425 62.100 0.035 0.000 1.015 52 T CB 1.703 70.539 68.868 -0.053 0.000 1.167 52 T HN 1.410 nan 8.240 nan 0.000 0.526 53 T N -1.166 113.432 114.554 0.073 0.000 2.901 53 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 53 T C 1.327 176.096 174.700 0.115 0.000 1.084 53 T CA -0.080 62.073 62.100 0.087 0.000 1.008 53 T CB 1.232 70.245 68.868 0.242 0.000 1.170 53 T HN 0.535 nan 8.240 nan 0.000 0.509 54 S N -0.333 115.443 115.700 0.127 0.000 2.447 54 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 54 S C 1.649 176.314 174.600 0.108 0.000 1.006 54 S CA 1.051 59.308 58.200 0.096 0.000 0.957 54 S CB -0.675 62.579 63.200 0.089 0.000 0.773 54 S HN 0.868 nan 8.310 nan 0.000 0.507 55 E N 2.134 122.429 120.200 0.158 0.000 2.051 55 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 55 E C 2.156 178.966 176.600 0.350 0.000 0.991 55 E CA 1.095 57.600 56.400 0.174 0.000 0.799 55 E CB -0.531 29.273 29.700 0.174 0.000 0.748 55 E HN 0.612 nan 8.360 nan 0.000 0.449 56 A N 1.082 124.113 122.820 0.351 0.000 1.902 56 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 56 A C 2.196 180.013 177.584 0.388 0.000 1.181 56 A CA 1.767 54.059 52.037 0.424 0.000 0.623 56 A CB -0.435 18.686 19.000 0.202 0.000 0.818 56 A HN 0.304 nan 8.150 nan 0.000 0.443 57 M N 0.865 120.596 119.600 0.218 0.000 2.117 57 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 57 M C 2.446 178.861 176.300 0.192 0.000 1.065 57 M CA 2.057 57.473 55.300 0.195 0.000 1.114 57 M CB -1.711 30.918 32.600 0.049 0.000 1.361 57 M HN 0.670 nan 8.290 nan 0.000 0.408 58 S N -0.926 114.854 115.700 0.132 0.000 2.423 58 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 58 S C 1.974 176.671 174.600 0.162 0.000 1.014 58 S CA 0.779 59.000 58.200 0.035 0.000 0.965 58 S CB -0.846 62.297 63.200 -0.095 0.000 0.785 58 S HN 0.448 nan 8.310 nan 0.000 0.495 59 Y N -0.051 120.477 120.300 0.381 0.000 2.337 59 Y HA 0.062 4.612 4.550 -0.000 0.000 0.293 59 Y C 2.491 178.778 175.900 0.645 0.000 1.123 59 Y CA 0.984 59.402 58.100 0.530 0.000 1.201 59 Y CB -0.403 38.353 38.460 0.493 0.000 1.011 59 Y HN 0.329 nan 8.280 nan 0.000 0.545 60 Y N 0.342 121.057 120.300 0.691 0.000 2.181 60 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 60 Y C 2.009 178.204 175.900 0.492 0.000 1.146 60 Y CA 1.282 59.772 58.100 0.650 0.000 1.164 60 Y CB -0.638 38.084 38.460 0.436 0.000 0.982 60 Y HN 0.123 nan 8.280 nan 0.000 0.515 61 M N -2.032 117.748 119.600 0.300 0.000 2.086 61 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 61 M C 2.041 178.720 176.300 0.631 0.000 1.067 61 M CA 1.865 57.313 55.300 0.246 0.000 1.116 61 M CB -0.840 31.800 32.600 0.065 0.000 1.348 61 M HN 0.350 nan 8.290 nan 0.000 0.407 62 W N 1.243 122.760 121.300 0.363 0.000 2.338 62 W HA -0.187 4.473 4.660 -0.000 0.000 0.304 62 W C 2.153 178.938 176.519 0.443 0.000 1.212 62 W CA 1.341 58.903 57.345 0.361 0.000 1.264 62 W CB -0.919 28.664 29.460 0.205 0.000 1.142 62 W HN 0.160 nan 8.180 nan 0.000 0.512 63 L N 1.310 122.937 121.223 0.673 0.000 2.012 63 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 63 L C 2.341 179.628 176.870 0.694 0.000 1.073 63 L CA 2.257 57.473 54.840 0.627 0.000 0.748 63 L CB -1.029 41.390 42.059 0.600 0.000 0.891 63 L HN -0.175 nan 8.230 nan 0.000 0.431 64 E N -0.097 120.512 120.200 0.682 0.000 2.150 64 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 64 E C 2.173 179.113 176.600 0.567 0.000 0.985 64 E CA 1.123 57.909 56.400 0.643 0.000 0.814 64 E CB -0.397 29.626 29.700 0.538 0.000 0.752 64 E HN 0.657 nan 8.360 nan 0.000 0.466 65 A N 1.257 124.454 122.820 0.628 0.000 1.877 65 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 65 A C 2.224 180.043 177.584 0.391 0.000 1.186 65 A CA 1.872 54.185 52.037 0.459 0.000 0.620 65 A CB -0.457 18.841 19.000 0.496 0.000 0.822 65 A HN 0.208 nan 8.150 nan 0.000 0.443 66 M N -0.821 118.963 119.600 0.308 0.000 2.159 66 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 66 M C 1.875 177.845 176.300 -0.550 0.000 1.063 66 M CA 2.375 57.477 55.300 -0.330 0.000 1.110 66 M CB -0.700 31.665 32.600 -0.391 0.000 1.374 66 M HN 0.670 nan 8.290 nan 0.000 0.411 67 H N -0.901 118.076 119.070 -0.155 0.000 2.389 67 H HA 0.102 4.658 4.556 -0.000 0.000 0.299 67 H C 1.890 176.988 175.328 -0.383 0.000 1.081 67 H CA 2.106 58.047 56.048 -0.179 0.000 1.345 67 H CB -0.705 28.831 29.762 -0.378 0.000 1.393 67 H HN 0.420 nan 8.280 nan 0.000 0.520 68 G N 0.091 108.492 108.800 -0.664 0.000 2.432 68 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.219 68 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.219 68 G C 1.862 176.107 174.900 -1.091 0.000 1.135 68 G CA 0.778 45.016 45.100 -1.437 0.000 0.767 68 G HN 0.396 nan 8.290 nan 0.000 0.550 69 R N 0.206 120.276 120.500 -0.717 0.000 2.096 69 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 69 R C 1.967 177.844 176.300 -0.704 0.000 1.127 69 R CA 1.429 57.097 56.100 -0.720 0.000 0.968 69 R CB -0.738 28.685 30.300 -1.462 0.000 0.861 69 R HN 0.446 nan 8.270 nan 0.000 0.440 70 F N -0.760 118.904 119.950 -0.477 0.000 2.530 70 F HA 0.106 4.633 4.527 -0.000 0.000 0.292 70 F C 2.208 177.834 175.800 -0.291 0.000 1.109 70 F CA 0.547 58.338 58.000 -0.348 0.000 1.450 70 F CB 0.187 39.006 39.000 -0.301 0.000 1.114 70 F HN 0.194 nan 8.300 nan 0.000 0.560 71 S N -1.038 114.496 115.700 -0.276 0.000 2.502 71 S HA 0.347 4.817 4.470 -0.000 0.000 0.215 71 S C 1.742 176.211 174.600 -0.218 0.000 1.009 71 S CA 0.479 58.519 58.200 -0.266 0.000 0.908 71 S CB 0.517 63.424 63.200 -0.489 0.000 0.801 71 S HN 0.462 nan 8.310 nan 0.000 0.505 72 G N 1.224 109.864 108.800 -0.267 0.000 2.184 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 72 G C -0.271 174.588 174.900 -0.067 0.000 0.975 72 G CA 0.321 45.368 45.100 -0.087 0.000 0.642 72 G HN 0.676 nan 8.290 nan 0.000 0.536 73 D N -0.620 119.619 120.400 -0.269 0.000 2.329 73 D HA 0.615 5.255 4.640 -0.000 0.000 0.232 73 D C 0.450 176.622 176.300 -0.213 0.000 1.088 73 D CA -0.896 53.041 54.000 -0.105 0.000 0.835 73 D CB 0.272 41.050 40.800 -0.036 0.000 1.078 73 D HN 0.000 nan 8.370 nan 0.000 0.495 74 F N 1.053 121.071 119.950 0.114 0.000 2.661 74 F HA 0.054 4.581 4.527 -0.000 0.000 0.306 74 F C 2.405 178.367 175.800 0.270 0.000 1.094 74 F CA -0.020 58.100 58.000 0.200 0.000 1.254 74 F CB 0.347 39.444 39.000 0.162 0.000 1.040 74 F HN 0.387 nan 8.300 nan 0.000 0.562 75 T N -2.970 111.786 114.554 0.337 0.000 2.881 75 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 75 T C 2.322 177.186 174.700 0.274 0.000 1.068 75 T CA 1.353 63.617 62.100 0.275 0.000 1.131 75 T CB -0.656 68.331 68.868 0.199 0.000 0.871 75 T HN 0.301 nan 8.240 nan 0.000 0.479 76 G N 0.085 109.076 108.800 0.318 0.000 2.403 76 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 76 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 76 G C 1.177 176.248 174.900 0.286 0.000 1.154 76 G CA 0.413 45.697 45.100 0.307 0.000 0.784 76 G HN 0.497 nan 8.290 nan 0.000 0.538 77 F N 2.012 122.118 119.950 0.259 0.000 2.113 77 F HA -0.018 4.508 4.527 -0.000 0.000 0.297 77 F C 2.154 178.117 175.800 0.271 0.000 1.103 77 F CA 1.664 59.829 58.000 0.274 0.000 1.248 77 F CB -0.049 39.204 39.000 0.422 0.000 0.999 77 F HN 0.054 nan 8.300 nan 0.000 0.475 78 D N 0.409 120.975 120.400 0.277 0.000 2.144 78 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 78 D C 2.117 178.470 176.300 0.088 0.000 0.984 78 D CA 1.331 55.429 54.000 0.163 0.000 0.834 78 D CB -0.312 40.615 40.800 0.212 0.000 0.955 78 D HN 0.230 nan 8.370 nan 0.000 0.465 79 K N 0.941 121.393 120.400 0.087 0.000 2.097 79 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 79 K C 1.986 178.582 176.600 -0.007 0.000 1.050 79 K CA 1.538 57.868 56.287 0.072 0.000 0.938 79 K CB -0.274 32.292 32.500 0.110 0.000 0.718 79 K HN 0.076 nan 8.250 nan 0.000 0.442 80 S N -1.038 114.528 115.700 -0.223 0.000 2.399 80 S HA -0.159 4.310 4.470 -0.000 0.000 0.231 80 S C 2.041 176.445 174.600 -0.326 0.000 1.022 80 S CA 0.894 58.782 58.200 -0.521 0.000 0.983 80 S CB -0.830 61.745 63.200 -1.042 0.000 0.803 80 S HN 0.531 nan 8.310 nan 0.000 0.480 81 W N 1.868 122.994 121.300 -0.289 0.000 2.418 81 W HA 0.124 4.784 4.660 -0.000 0.000 0.292 81 W C 2.913 179.391 176.519 -0.069 0.000 1.213 81 W CA 0.931 58.166 57.345 -0.182 0.000 1.283 81 W CB -0.273 29.052 29.460 -0.224 0.000 1.119 81 W HN 0.281 nan 8.180 nan 0.000 0.542 82 S N -0.002 115.802 115.700 0.174 0.000 2.355 82 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 82 S C 1.816 176.463 174.600 0.077 0.000 1.031 82 S CA 1.483 59.753 58.200 0.118 0.000 0.993 82 S CB -0.830 62.422 63.200 0.086 0.000 0.859 82 S HN 0.026 nan 8.310 nan 0.000 0.453 83 V N 1.850 121.830 119.914 0.109 0.000 2.343 83 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 83 V C 2.526 178.714 176.094 0.157 0.000 1.051 83 V CA 2.041 64.455 62.300 0.191 0.000 1.036 83 V CB -1.311 30.690 31.823 0.297 0.000 0.654 83 V HN 0.506 nan 8.190 nan 0.000 0.451 84 T N -0.561 114.032 114.554 0.064 0.000 2.674 84 T HA -0.260 4.090 4.350 -0.000 0.000 0.265 84 T C 1.900 176.615 174.700 0.026 0.000 1.039 84 T CA 1.959 64.059 62.100 -0.001 0.000 1.150 84 T CB -0.211 68.526 68.868 -0.220 0.000 0.864 84 T HN 0.625 nan 8.240 nan 0.000 0.427 85 E N 0.509 120.754 120.200 0.075 0.000 2.110 85 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 85 E C 2.312 178.893 176.600 -0.032 0.000 0.988 85 E CA 0.993 57.431 56.400 0.065 0.000 0.804 85 E CB -0.050 29.755 29.700 0.175 0.000 0.745 85 E HN 0.519 nan 8.360 nan 0.000 0.458 86 Q N -1.135 118.587 119.800 -0.129 0.000 2.123 86 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 86 Q C 0.966 176.681 176.000 -0.477 0.000 0.966 86 Q CA 1.512 57.084 55.803 -0.384 0.000 0.845 86 Q CB 0.140 28.495 28.738 -0.637 0.000 0.907 86 Q HN 0.443 nan 8.270 nan 0.000 0.439 87 Y N -2.169 118.122 120.300 -0.015 0.000 2.467 87 Y HA 0.140 4.690 4.550 -0.000 0.000 0.259 87 Y C 1.364 177.220 175.900 -0.072 0.000 1.084 87 Y CA -0.452 57.600 58.100 -0.079 0.000 1.275 87 Y CB 0.920 39.319 38.460 -0.102 0.000 1.208 87 Y HN 0.065 nan 8.280 nan 0.000 0.511 88 L N -0.065 121.256 121.223 0.164 0.000 2.575 88 L HA 0.293 4.632 4.340 -0.000 0.000 0.228 88 L C 0.094 177.093 176.870 0.214 0.000 1.075 88 L CA 0.703 55.668 54.840 0.209 0.000 0.867 88 L CB 0.132 42.258 42.059 0.112 0.000 1.097 88 L HN 0.096 nan 8.230 nan 0.000 0.485 89 I N 1.992 122.607 120.570 0.074 0.000 2.307 89 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 89 I C -2.074 174.012 176.117 -0.052 0.000 1.021 89 I CA -1.783 59.480 61.300 -0.062 0.000 1.224 89 I CB 1.348 39.180 38.000 -0.279 0.000 1.376 89 I HN -0.181 nan 8.210 nan 0.000 0.470 90 P HA -0.032 nan 4.420 nan 0.000 0.261 90 P C 0.207 177.399 177.300 -0.180 0.000 1.183 90 P CA 0.122 62.990 63.100 -0.387 0.000 0.761 90 P CB 0.292 31.396 31.700 -0.994 0.000 0.785 91 T N -0.128 114.358 114.554 -0.113 0.000 2.729 91 T HA 0.136 4.486 4.350 -0.000 0.000 0.298 91 T C 1.225 175.870 174.700 -0.091 0.000 1.013 91 T CA -0.198 61.856 62.100 -0.076 0.000 0.957 91 T CB 0.417 69.248 68.868 -0.061 0.000 1.130 91 T HN 0.199 nan 8.240 nan 0.000 0.526 92 E N 0.030 120.193 120.200 -0.061 0.000 2.118 92 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 92 E C 2.200 178.757 176.600 -0.071 0.000 0.992 92 E CA 1.416 57.785 56.400 -0.051 0.000 0.804 92 E CB -0.171 29.512 29.700 -0.028 0.000 0.741 92 E HN 0.618 nan 8.360 nan 0.000 0.458 93 K N 0.273 120.618 120.400 -0.092 0.000 2.155 93 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 93 K C 1.198 177.669 176.600 -0.215 0.000 1.052 93 K CA 1.195 57.403 56.287 -0.133 0.000 0.948 93 K CB 0.114 32.523 32.500 -0.151 0.000 0.728 93 K HN 0.162 nan 8.250 nan 0.000 0.448 94 D N 0.839 121.119 120.400 -0.200 0.000 2.213 94 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 94 D C 0.596 176.743 176.300 -0.255 0.000 0.961 94 D CA 0.934 54.816 54.000 -0.196 0.000 0.853 94 D CB 0.271 40.944 40.800 -0.211 0.000 0.967 94 D HN 0.403 nan 8.370 nan 0.000 0.496 95 Q N 0.474 120.071 119.800 -0.338 0.000 3.075 95 Q HA 0.392 4.732 4.340 -0.000 0.000 0.318 95 Q C -2.883 172.963 176.000 -0.256 0.000 0.907 95 Q CA -1.869 53.608 55.803 -0.543 0.000 0.882 95 Q CB 1.121 29.819 28.738 -0.066 0.000 1.386 95 Q HN -0.236 nan 8.270 nan 0.000 0.408 96 P HA -0.124 nan 4.420 nan 0.000 0.255 96 P C 0.130 177.461 177.300 0.053 0.000 1.151 96 P CA 0.598 63.691 63.100 -0.012 0.000 0.767 96 P CB 0.480 32.222 31.700 0.069 0.000 0.736 97 N N 2.690 121.418 118.700 0.047 0.000 2.348 97 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 97 N C 1.339 176.900 175.510 0.084 0.000 1.019 97 N CA 1.792 54.882 53.050 0.067 0.000 0.880 97 N CB -0.239 38.278 38.487 0.051 0.000 0.965 97 N HN 0.405 nan 8.380 nan 0.000 0.437 98 T N -3.499 111.104 114.554 0.081 0.000 2.720 98 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 98 T C 2.024 176.784 174.700 0.099 0.000 1.037 98 T CA 1.633 63.784 62.100 0.084 0.000 1.144 98 T CB -0.571 68.344 68.868 0.079 0.000 0.864 98 T HN 0.014 nan 8.240 nan 0.000 0.444 99 S N 0.762 116.530 115.700 0.114 0.000 2.388 99 S HA 0.153 4.623 4.470 -0.000 0.000 0.223 99 S C 2.107 176.789 174.600 0.137 0.000 1.034 99 S CA 0.695 58.955 58.200 0.100 0.000 0.963 99 S CB -0.279 62.971 63.200 0.082 0.000 0.827 99 S HN 0.261 nan 8.310 nan 0.000 0.481 100 M N 2.068 121.773 119.600 0.175 0.000 2.213 100 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 100 M C 2.246 178.644 176.300 0.163 0.000 1.062 100 M CA 1.252 56.651 55.300 0.166 0.000 1.105 100 M CB -1.815 30.870 32.600 0.141 0.000 1.385 100 M HN 0.438 nan 8.290 nan 0.000 0.417 101 S N -0.586 115.198 115.700 0.140 0.000 2.555 101 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 101 S C 1.589 176.282 174.600 0.154 0.000 0.978 101 S CA 0.378 58.660 58.200 0.136 0.000 0.934 101 S CB -0.195 63.066 63.200 0.102 0.000 0.766 101 S HN 0.342 nan 8.310 nan 0.000 0.533 102 R N 0.342 120.946 120.500 0.173 0.000 2.334 102 R HA 0.258 4.598 4.340 -0.000 0.000 0.220 102 R C -0.277 176.150 176.300 0.212 0.000 0.917 102 R CA -0.300 55.904 56.100 0.173 0.000 1.073 102 R CB -0.842 29.565 30.300 0.178 0.000 1.056 102 R HN 0.602 nan 8.270 nan 0.000 0.506 103 Y N 1.889 122.253 120.300 0.106 0.000 2.597 103 Y HA -0.045 4.505 4.550 -0.000 0.000 0.336 103 Y C -0.083 175.866 175.900 0.082 0.000 1.216 103 Y CA -0.384 57.780 58.100 0.107 0.000 1.463 103 Y CB 0.440 38.949 38.460 0.081 0.000 1.303 103 Y HN -0.092 nan 8.280 nan 0.000 0.576 104 D N 4.816 124.872 120.400 -0.572 0.000 2.453 104 D HA 0.352 4.992 4.640 -0.000 0.000 0.238 104 D C 0.370 176.197 176.300 -0.787 0.000 1.088 104 D CA 0.051 53.771 54.000 -0.466 0.000 0.854 104 D CB 1.247 41.918 40.800 -0.216 0.000 1.076 104 D HN 0.739 nan 8.370 nan 0.000 0.533 105 A N 4.202 126.671 122.820 -0.583 0.000 2.125 105 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 105 A C 1.542 178.930 177.584 -0.327 0.000 1.156 105 A CA 0.873 52.657 52.037 -0.421 0.000 0.671 105 A CB -0.162 18.751 19.000 -0.145 0.000 0.794 105 A HN 0.578 nan 8.150 nan 0.000 0.459 106 N N -0.836 117.713 118.700 -0.252 0.000 2.353 106 N HA 0.027 4.767 4.740 -0.000 0.000 0.185 106 N C 0.129 175.552 175.510 -0.146 0.000 1.098 106 N CA 0.509 53.454 53.050 -0.175 0.000 0.872 106 N CB 0.398 38.815 38.487 -0.117 0.000 0.970 106 N HN 0.118 nan 8.380 nan 0.000 0.467 107 K N 0.558 120.857 120.400 -0.170 0.000 3.050 107 K HA 0.278 4.598 4.320 -0.000 0.000 0.185 107 K C -2.140 174.414 176.600 -0.076 0.000 1.147 107 K CA -1.574 54.665 56.287 -0.080 0.000 0.916 107 K CB 1.676 34.145 32.500 -0.051 0.000 1.119 107 K HN -0.177 nan 8.250 nan 0.000 0.605 108 P HA -0.117 nan 4.420 nan 0.000 0.216 108 P C -0.089 177.463 177.300 0.419 0.000 1.153 108 P CA 0.927 64.108 63.100 0.135 0.000 0.858 108 P CB 0.476 32.297 31.700 0.203 0.000 0.789 109 A N -3.175 119.886 122.820 0.401 0.000 2.557 109 A HA 0.618 4.938 4.320 -0.000 0.000 0.292 109 A C -1.117 176.625 177.584 0.263 0.000 1.139 109 A CA -0.398 51.897 52.037 0.429 0.000 0.665 109 A CB 0.523 19.877 19.000 0.590 0.000 1.285 109 A HN -0.186 nan 8.150 nan 0.000 0.433 110 T N 0.903 115.540 114.554 0.139 0.000 2.794 110 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 110 T C -0.621 173.993 174.700 -0.144 0.000 0.987 110 T CA 0.072 62.172 62.100 0.001 0.000 0.993 110 T CB 0.585 69.420 68.868 -0.054 0.000 0.939 110 T HN 0.550 nan 8.240 nan 0.000 0.449 111 Y N 2.806 122.825 120.300 -0.469 0.000 2.597 111 Y HA 0.394 4.943 4.550 -0.000 0.000 0.336 111 Y C -0.110 175.549 175.900 -0.401 0.000 1.216 111 Y CA -0.299 57.279 58.100 -0.870 0.000 1.463 111 Y CB 0.210 38.310 38.460 -0.599 0.000 1.303 111 Y HN 0.740 nan 8.280 nan 0.000 0.576 112 A N 8.247 130.333 122.820 -1.224 0.000 2.488 112 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 112 A C -2.973 173.993 177.584 -1.029 0.000 1.044 112 A CA -1.701 49.860 52.037 -0.794 0.000 0.693 112 A CB 1.331 20.151 19.000 -0.300 0.000 1.272 112 A HN 0.570 nan 8.150 nan 0.000 0.402 113 P HA 0.335 nan 4.420 nan 0.000 0.274 113 P C -0.682 176.188 177.300 -0.717 0.000 1.246 113 P CA 0.035 62.736 63.100 -0.665 0.000 0.795 113 P CB 1.009 32.370 31.700 -0.564 0.000 1.006 114 E N 0.364 120.203 120.200 -0.601 0.000 2.202 114 E HA 0.507 4.857 4.350 -0.000 0.000 0.272 114 E C -0.814 175.399 176.600 -0.645 0.000 0.951 114 E CA -0.468 55.691 56.400 -0.402 0.000 0.813 114 E CB 1.104 30.742 29.700 -0.103 0.000 1.151 114 E HN 0.368 nan 8.360 nan 0.000 0.398 115 F N 0.584 120.536 119.950 0.003 0.000 2.579 115 F HA 0.202 4.728 4.527 -0.000 0.000 0.324 115 F C 0.977 176.835 175.800 0.097 0.000 1.058 115 F CA -0.817 57.170 58.000 -0.021 0.000 0.944 115 F CB 1.651 40.537 39.000 -0.190 0.000 1.245 115 F HN 0.296 nan 8.300 nan 0.000 0.477 116 Q N 0.270 120.219 119.800 0.247 0.000 2.365 116 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 116 Q C -0.885 175.191 176.000 0.126 0.000 0.929 116 Q CA 0.442 56.322 55.803 0.129 0.000 0.948 116 Q CB 0.183 28.956 28.738 0.059 0.000 1.043 116 Q HN 0.357 nan 8.270 nan 0.000 0.505 117 D N -1.668 118.836 120.400 0.172 0.000 2.990 117 D HA 0.148 4.788 4.640 -0.000 0.000 0.227 117 D C -2.330 174.055 176.300 0.143 0.000 1.249 117 D CA -1.863 52.193 54.000 0.093 0.000 0.891 117 D CB 2.188 42.987 40.800 -0.001 0.000 1.647 117 D HN -0.247 nan 8.370 nan 0.000 0.530 118 P HA -0.121 nan 4.420 nan 0.000 0.221 118 P C 1.327 178.536 177.300 -0.152 0.000 1.145 118 P CA 0.963 64.122 63.100 0.098 0.000 0.795 118 P CB 0.202 31.946 31.700 0.073 0.000 0.775 119 S N -0.876 114.496 115.700 -0.548 0.000 2.481 119 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 119 S C 1.589 175.770 174.600 -0.700 0.000 0.996 119 S CA 0.759 58.140 58.200 -1.365 0.000 0.942 119 S CB -0.735 61.881 63.200 -0.974 0.000 0.768 119 S HN 0.194 nan 8.310 nan 0.000 0.520 120 K N -0.118 120.070 120.400 -0.354 0.000 2.487 120 K HA 0.167 4.487 4.320 -0.000 0.000 0.192 120 K C -0.592 175.763 176.600 -0.408 0.000 1.027 120 K CA 0.109 56.093 56.287 -0.506 0.000 1.054 120 K CB 0.022 31.997 32.500 -0.876 0.000 0.824 120 K HN 0.441 nan 8.250 nan 0.000 0.510 121 Y N 1.690 121.947 120.300 -0.072 0.000 2.335 121 Y HA 0.158 4.708 4.550 -0.000 0.000 0.323 121 Y C -1.927 174.052 175.900 0.131 0.000 1.224 121 Y CA -2.988 55.186 58.100 0.123 0.000 1.241 121 Y CB 0.179 38.772 38.460 0.221 0.000 1.235 121 Y HN -0.019 nan 8.280 nan 0.000 0.492 122 P HA -0.043 nan 4.420 nan 0.000 0.268 122 P C -0.470 176.918 177.300 0.146 0.000 1.205 122 P CA -0.044 63.200 63.100 0.240 0.000 0.771 122 P CB 1.087 32.867 31.700 0.133 0.000 0.858 123 S N 3.817 119.619 115.700 0.171 0.000 2.523 123 S HA 0.345 4.815 4.470 -0.000 0.000 0.275 123 S C -2.198 172.445 174.600 0.072 0.000 1.281 123 S CA -1.631 56.636 58.200 0.111 0.000 1.050 123 S CB -0.191 62.992 63.200 -0.029 0.000 0.937 123 S HN 0.297 nan 8.310 nan 0.000 0.492 124 P HA 0.246 nan 4.420 nan 0.000 0.286 124 P C -0.615 176.676 177.300 -0.015 0.000 1.269 124 P CA -0.488 62.630 63.100 0.030 0.000 0.787 124 P CB 0.575 32.305 31.700 0.050 0.000 0.920 125 L N 3.044 124.245 121.223 -0.036 0.000 2.456 125 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 125 L C 0.868 177.728 176.870 -0.016 0.000 1.189 125 L CA 0.634 55.437 54.840 -0.062 0.000 0.846 125 L CB 0.068 42.079 42.059 -0.080 0.000 1.111 125 L HN 0.378 nan 8.230 nan 0.000 0.475 126 D N 0.684 121.096 120.400 0.020 0.000 2.402 126 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 126 D C 0.867 177.185 176.300 0.030 0.000 1.294 126 D CA -0.386 53.647 54.000 0.055 0.000 0.948 126 D CB 1.461 42.345 40.800 0.140 0.000 1.202 126 D HN 0.596 nan 8.370 nan 0.000 0.561 127 T N -0.485 114.064 114.554 -0.008 0.000 3.051 127 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 127 T C 1.602 176.287 174.700 -0.026 0.000 1.127 127 T CA 1.138 63.225 62.100 -0.022 0.000 1.107 127 T CB -0.091 68.756 68.868 -0.034 0.000 0.898 127 T HN 0.239 nan 8.240 nan 0.000 0.517 128 S N -0.016 115.668 115.700 -0.026 0.000 2.501 128 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 128 S C 0.878 175.436 174.600 -0.071 0.000 0.997 128 S CA -0.402 57.774 58.200 -0.040 0.000 0.919 128 S CB -0.269 62.912 63.200 -0.032 0.000 0.778 128 S HN 0.338 nan 8.310 nan 0.000 0.523 129 Q N 3.323 123.066 119.800 -0.095 0.000 2.304 129 Q HA 0.387 4.727 4.340 -0.000 0.000 0.260 129 Q C -2.455 173.446 176.000 -0.166 0.000 0.965 129 Q CA -2.303 53.375 55.803 -0.208 0.000 0.898 129 Q CB 0.381 28.844 28.738 -0.458 0.000 1.196 129 Q HN 0.333 nan 8.270 nan 0.000 0.402 130 P HA 0.070 nan 4.420 nan 0.000 0.268 130 P C -0.694 176.566 177.300 -0.066 0.000 1.205 130 P CA -0.010 63.027 63.100 -0.105 0.000 0.771 130 P CB 0.736 32.370 31.700 -0.110 0.000 0.858 131 V N 2.680 122.600 119.914 0.010 0.000 2.577 131 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 131 V C 0.972 177.127 176.094 0.102 0.000 1.042 131 V CA -0.510 61.862 62.300 0.120 0.000 0.872 131 V CB 1.775 33.697 31.823 0.165 0.000 0.998 131 V HN 0.830 nan 8.190 nan 0.000 0.423 132 G N 3.886 112.789 108.800 0.172 0.000 2.570 132 G HA2 0.465 4.425 3.960 -0.000 0.000 0.276 132 G HA3 0.465 4.425 3.960 -0.000 0.000 0.276 132 G C -0.111 174.778 174.900 -0.018 0.000 1.346 132 G CA -0.608 44.561 45.100 0.115 0.000 1.034 132 G HN 0.849 nan 8.290 nan 0.000 0.512 133 R N -0.652 119.780 120.500 -0.113 0.000 2.604 133 R HA 0.447 4.786 4.340 -0.000 0.000 0.287 133 R C -1.411 174.533 176.300 -0.594 0.000 0.970 133 R CA -0.845 55.069 56.100 -0.310 0.000 0.946 133 R CB 1.679 31.864 30.300 -0.191 0.000 1.127 133 R HN 0.338 nan 8.270 nan 0.000 0.473 134 D N 3.321 123.256 120.400 -0.775 0.000 2.339 134 D HA 0.139 4.779 4.640 -0.000 0.000 0.241 134 D C -1.443 174.573 176.300 -0.475 0.000 1.183 134 D CA -2.448 51.029 54.000 -0.870 0.000 0.859 134 D CB 1.480 41.931 40.800 -0.582 0.000 1.067 134 D HN 0.414 nan 8.370 nan 0.000 0.484 135 P HA 0.034 nan 4.420 nan 0.000 0.245 135 P C 1.372 178.484 177.300 -0.313 0.000 1.203 135 P CA 0.343 63.219 63.100 -0.373 0.000 0.792 135 P CB 0.105 31.510 31.700 -0.490 0.000 0.997 136 I N -4.324 116.002 120.570 -0.407 0.000 3.783 136 I HA 0.191 4.361 4.170 -0.000 0.000 0.310 136 I C 1.863 177.844 176.117 -0.228 0.000 1.274 136 I CA 0.262 61.375 61.300 -0.311 0.000 1.294 136 I CB -0.771 36.976 38.000 -0.421 0.000 1.051 136 I HN -0.260 nan 8.210 nan 0.000 0.435 137 N N 2.422 121.051 118.700 -0.118 0.000 2.104 137 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 137 N C 2.083 177.606 175.510 0.021 0.000 1.024 137 N CA 2.328 55.403 53.050 0.041 0.000 0.853 137 N CB -0.046 38.585 38.487 0.239 0.000 1.008 137 N HN 0.590 nan 8.380 nan 0.000 0.424 138 S N -0.537 115.162 115.700 -0.001 0.000 2.419 138 S HA -0.159 4.310 4.470 -0.000 0.000 0.233 138 S C 1.767 176.352 174.600 -0.025 0.000 1.016 138 S CA 0.825 59.025 58.200 -0.001 0.000 0.974 138 S CB -0.441 62.754 63.200 -0.009 0.000 0.786 138 S HN 0.429 nan 8.310 nan 0.000 0.492 139 Q N 0.879 120.648 119.800 -0.051 0.000 2.079 139 Q HA 0.108 4.448 4.340 -0.000 0.000 0.200 139 Q C 2.264 178.210 176.000 -0.090 0.000 0.974 139 Q CA 1.403 57.165 55.803 -0.068 0.000 0.840 139 Q CB -0.438 28.261 28.738 -0.066 0.000 0.898 139 Q HN 0.538 nan 8.270 nan 0.000 0.430 140 L N 0.382 121.553 121.223 -0.086 0.000 2.072 140 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 140 L C 2.756 179.685 176.870 0.097 0.000 1.079 140 L CA 1.543 56.361 54.840 -0.037 0.000 0.752 140 L CB -0.798 41.145 42.059 -0.194 0.000 0.906 140 L HN 0.376 nan 8.230 nan 0.000 0.436 141 T N -4.308 110.291 114.554 0.075 0.000 2.867 141 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 141 T C 2.068 176.788 174.700 0.034 0.000 1.057 141 T CA 1.357 63.514 62.100 0.094 0.000 1.136 141 T CB -0.318 68.600 68.868 0.084 0.000 0.874 141 T HN 0.215 nan 8.240 nan 0.000 0.466 142 S N 1.295 116.984 115.700 -0.018 0.000 2.368 142 S HA 0.131 4.601 4.470 -0.000 0.000 0.224 142 S C 2.400 176.922 174.600 -0.131 0.000 1.029 142 S CA 1.062 59.227 58.200 -0.058 0.000 0.988 142 S CB -0.815 62.349 63.200 -0.059 0.000 0.838 142 S HN 0.726 nan 8.310 nan 0.000 0.462 143 A N -0.563 122.113 122.820 -0.240 0.000 1.930 143 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 143 A C 1.644 178.855 177.584 -0.623 0.000 1.176 143 A CA 0.959 52.697 52.037 -0.499 0.000 0.632 143 A CB -0.598 17.945 19.000 -0.761 0.000 0.819 143 A HN 0.723 nan 8.150 nan 0.000 0.445 144 Y N -1.517 118.777 120.300 -0.010 0.000 2.458 144 Y HA 0.365 4.915 4.550 -0.000 0.000 0.254 144 Y C 1.782 177.688 175.900 0.010 0.000 1.120 144 Y CA 0.254 58.359 58.100 0.009 0.000 1.282 144 Y CB 0.375 38.882 38.460 0.079 0.000 1.109 144 Y HN 0.403 nan 8.280 nan 0.000 0.526 145 G N 1.163 110.023 108.800 0.099 0.000 2.160 145 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 145 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 145 G C 0.134 175.086 174.900 0.087 0.000 1.008 145 G CA 0.776 45.917 45.100 0.068 0.000 0.724 145 G HN 0.427 nan 8.290 nan 0.000 0.514 146 T N -2.302 112.328 114.554 0.126 0.000 2.821 146 T HA 0.628 4.977 4.350 -0.000 0.000 0.306 146 T C 0.937 175.708 174.700 0.119 0.000 1.313 146 T CA 0.697 62.859 62.100 0.104 0.000 1.012 146 T CB 1.461 70.379 68.868 0.083 0.000 1.298 146 T HN 0.262 nan 8.240 nan 0.000 0.502 147 S N 1.400 117.153 115.700 0.087 0.000 2.535 147 S HA 0.320 4.790 4.470 -0.000 0.000 0.214 147 S C 0.812 175.424 174.600 0.020 0.000 0.980 147 S CA -0.167 58.079 58.200 0.077 0.000 0.907 147 S CB -0.179 63.074 63.200 0.089 0.000 0.790 147 S HN 0.595 nan 8.310 nan 0.000 0.510 148 M N 1.933 121.535 119.600 0.003 0.000 2.243 148 M HA 0.230 4.709 4.480 -0.000 0.000 0.341 148 M C -0.448 175.700 176.300 -0.253 0.000 1.130 148 M CA 0.408 55.663 55.300 -0.076 0.000 1.162 148 M CB 0.325 32.899 32.600 -0.045 0.000 1.497 148 M HN 0.063 nan 8.290 nan 0.000 0.456 149 L N 2.105 123.028 121.223 -0.500 0.000 2.334 149 L HA 0.296 4.636 4.340 -0.000 0.000 0.277 149 L C -0.873 175.504 176.870 -0.822 0.000 1.075 149 L CA -0.608 53.703 54.840 -0.881 0.000 0.804 149 L CB 0.553 41.851 42.059 -1.268 0.000 1.174 149 L HN 0.580 nan 8.230 nan 0.000 0.438 150 Y N 2.214 121.669 120.300 -1.407 0.000 2.841 150 Y HA 0.599 5.149 4.550 -0.000 0.000 0.329 150 Y C 0.224 175.946 175.900 -0.296 0.000 1.062 150 Y CA -0.400 57.260 58.100 -0.734 0.000 1.281 150 Y CB 0.853 38.871 38.460 -0.736 0.000 1.147 150 Y HN 0.570 nan 8.280 nan 0.000 0.521 151 G N 4.018 112.654 108.800 -0.272 0.000 2.692 151 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 151 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 151 G C -1.545 173.360 174.900 0.009 0.000 1.423 151 G CA -1.164 43.931 45.100 -0.008 0.000 0.843 151 G HN 0.335 nan 8.290 nan 0.000 0.486 152 M N 1.264 120.894 119.600 0.050 0.000 2.216 152 M HA 0.236 4.716 4.480 -0.000 0.000 0.356 152 M C 0.118 176.517 176.300 0.165 0.000 1.205 152 M CA -0.657 54.690 55.300 0.078 0.000 1.122 152 M CB 1.236 33.862 32.600 0.042 0.000 1.571 152 M HN 0.748 nan 8.290 nan 0.000 0.464 153 H N 3.620 122.763 119.070 0.122 0.000 2.652 153 H HA -0.008 4.548 4.556 -0.000 0.000 0.349 153 H C 0.569 176.018 175.328 0.200 0.000 1.099 153 H CA 0.044 56.174 56.048 0.137 0.000 1.417 153 H CB 0.669 30.467 29.762 0.060 0.000 1.457 153 H HN 0.732 nan 8.280 nan 0.000 0.568 154 W N 5.719 126.650 121.300 -0.615 0.000 2.518 154 W HA 0.092 4.752 4.660 -0.000 0.000 0.273 154 W C -0.652 175.769 176.519 -0.163 0.000 1.247 154 W CA 0.040 57.206 57.345 -0.299 0.000 1.288 154 W CB -0.051 29.289 29.460 -0.200 0.000 1.107 154 W HN 0.407 nan 8.180 nan 0.000 0.586 155 I N 1.292 121.220 120.570 -1.070 0.000 2.686 155 I HA 0.492 4.661 4.170 -0.000 0.000 0.295 155 I C -1.752 174.247 176.117 -0.196 0.000 1.114 155 I CA -1.218 59.597 61.300 -0.807 0.000 1.038 155 I CB 2.165 39.224 38.000 -1.568 0.000 1.238 155 I HN -0.157 nan 8.210 nan 0.000 0.420 156 L N 6.609 127.766 121.223 -0.111 0.000 2.438 156 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 156 L C -1.163 175.706 176.870 -0.001 0.000 0.972 156 L CA -0.251 54.571 54.840 -0.029 0.000 0.831 156 L CB 1.712 43.727 42.059 -0.074 0.000 1.273 156 L HN 0.516 nan 8.230 nan 0.000 0.405 157 D N 3.761 124.192 120.400 0.051 0.000 2.508 157 D HA 0.124 4.764 4.640 -0.000 0.000 0.224 157 D C 1.168 177.516 176.300 0.080 0.000 1.171 157 D CA 0.043 54.129 54.000 0.143 0.000 1.006 157 D CB 0.679 41.627 40.800 0.245 0.000 1.073 157 D HN 0.395 nan 8.370 nan 0.000 0.513 158 V N 2.822 122.777 119.914 0.069 0.000 2.278 158 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 158 V C 1.366 177.486 176.094 0.043 0.000 1.062 158 V CA 1.847 64.156 62.300 0.015 0.000 1.038 158 V CB -0.192 31.673 31.823 0.070 0.000 0.646 158 V HN 0.524 nan 8.190 nan 0.000 0.447 159 D N -0.952 119.534 120.400 0.144 0.000 2.402 159 D HA 0.127 4.767 4.640 -0.000 0.000 0.216 159 D C 0.656 177.016 176.300 0.100 0.000 1.128 159 D CA 0.072 54.149 54.000 0.128 0.000 0.833 159 D CB -0.180 40.734 40.800 0.190 0.000 0.971 159 D HN 0.484 nan 8.370 nan 0.000 0.503 160 N N -0.019 118.736 118.700 0.093 0.000 2.758 160 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 160 N C 0.424 175.944 175.510 0.018 0.000 1.076 160 N CA 0.251 53.333 53.050 0.053 0.000 0.696 160 N CB -1.549 36.944 38.487 0.010 0.000 0.979 160 N HN 0.377 nan 8.380 nan 0.000 0.550 161 W N -0.033 121.155 121.300 -0.188 0.000 2.388 161 W HA 0.008 4.668 4.660 -0.000 0.000 0.294 161 W C 1.502 177.678 176.519 -0.571 0.000 1.212 161 W CA 1.515 58.600 57.345 -0.434 0.000 1.271 161 W CB -0.554 28.483 29.460 -0.706 0.000 1.126 161 W HN 0.476 nan 8.180 nan 0.000 0.535 162 Y N -0.184 119.921 120.300 -0.325 0.000 2.516 162 Y HA 0.131 4.681 4.550 -0.000 0.000 0.291 162 Y C 2.295 177.710 175.900 -0.808 0.000 1.131 162 Y CA 1.166 58.886 58.100 -0.633 0.000 1.281 162 Y CB -0.337 37.866 38.460 -0.429 0.000 1.013 162 Y HN 0.076 nan 8.280 nan 0.000 0.554 163 G N -0.852 107.691 108.800 -0.428 0.000 2.143 163 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.249 163 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.249 163 G C 0.672 175.243 174.900 -0.547 0.000 0.981 163 G CA 0.337 45.169 45.100 -0.447 0.000 0.665 163 G HN 0.468 nan 8.290 nan 0.000 0.528 164 F N 1.011 120.761 119.950 -0.333 0.000 2.456 164 F HA 0.330 4.857 4.527 -0.000 0.000 0.298 164 F C 2.232 177.958 175.800 -0.124 0.000 1.104 164 F CA 1.341 59.077 58.000 -0.441 0.000 1.435 164 F CB 0.008 38.857 39.000 -0.252 0.000 1.078 164 F HN 0.796 nan 8.300 nan 0.000 0.546 165 G N 0.543 109.402 108.800 0.099 0.000 2.645 165 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.246 165 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.246 165 G C -0.501 174.464 174.900 0.108 0.000 1.322 165 G CA -0.608 44.551 45.100 0.099 0.000 0.898 165 G HN 0.660 nan 8.290 nan 0.000 0.573 166 A N -0.453 122.403 122.820 0.060 0.000 2.276 166 A HA 0.796 5.116 4.320 -0.000 0.000 0.316 166 A C 1.042 178.580 177.584 -0.076 0.000 1.229 166 A CA 0.731 52.769 52.037 0.002 0.000 0.851 166 A CB 0.389 19.371 19.000 -0.029 0.000 1.165 166 A HN 1.743 nan 8.150 nan 0.000 0.513 167 R N 1.250 121.619 120.500 -0.218 0.000 3.322 167 R HA -0.211 4.129 4.340 -0.000 0.000 0.253 167 R C 0.817 177.075 176.300 -0.071 0.000 0.987 167 R CA 0.847 56.545 56.100 -0.670 0.000 0.666 167 R CB -2.161 27.471 30.300 -1.114 0.000 1.072 167 R HN 2.335 nan 8.270 nan 0.000 0.447 168 A N -0.349 122.638 122.820 0.278 0.000 2.887 168 A HA -0.271 4.048 4.320 -0.000 0.000 0.257 168 A C 1.192 178.993 177.584 0.362 0.000 1.372 168 A CA 1.712 54.029 52.037 0.467 0.000 0.879 168 A CB -1.338 17.942 19.000 0.467 0.000 1.082 168 A HN 0.792 nan 8.150 nan 0.000 0.703 169 D N -1.421 119.125 120.400 0.244 0.000 2.348 169 D HA 0.332 4.972 4.640 -0.000 0.000 0.211 169 D C 1.640 178.082 176.300 0.237 0.000 0.998 169 D CA 1.154 55.266 54.000 0.186 0.000 0.873 169 D CB -0.851 40.002 40.800 0.089 0.000 0.925 169 D HN 1.781 nan 8.370 nan 0.000 0.524 170 G N -0.483 108.505 108.800 0.314 0.000 2.205 170 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 170 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 170 G C 1.125 176.075 174.900 0.084 0.000 0.977 170 G CA 1.270 46.507 45.100 0.228 0.000 0.652 170 G HN 0.573 nan 8.290 nan 0.000 0.539 171 T N -1.016 113.585 114.554 0.078 0.000 2.964 171 T HA 0.438 4.788 4.350 -0.000 0.000 0.249 171 T C 1.374 176.089 174.700 0.025 0.000 1.000 171 T CA 1.316 63.439 62.100 0.038 0.000 0.992 171 T CB 0.070 68.963 68.868 0.041 0.000 1.087 171 T HN 0.324 nan 8.240 nan 0.000 0.489 172 S N 2.281 118.000 115.700 0.031 0.000 2.603 172 S HA 0.487 4.957 4.470 -0.000 0.000 0.268 172 S C -0.448 174.157 174.600 0.010 0.000 1.317 172 S CA -0.550 57.661 58.200 0.018 0.000 1.012 172 S CB 0.835 64.044 63.200 0.015 0.000 0.926 172 S HN 0.622 nan 8.310 nan 0.000 0.539 173 K N 0.140 120.538 120.400 -0.003 0.000 2.422 173 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 173 K C -3.386 173.179 176.600 -0.059 0.000 0.933 173 K CA -2.107 54.163 56.287 -0.030 0.000 0.798 173 K CB 1.139 33.623 32.500 -0.027 0.000 1.238 173 K HN 0.198 nan 8.250 nan 0.000 0.428 174 P HA 0.136 nan 4.420 nan 0.000 0.277 174 P C -0.941 176.290 177.300 -0.115 0.000 1.271 174 P CA -0.815 62.195 63.100 -0.150 0.000 0.795 174 P CB 0.983 32.521 31.700 -0.269 0.000 1.101 175 S N -0.266 115.383 115.700 -0.085 0.000 2.605 175 S HA 0.430 4.900 4.470 -0.000 0.000 0.308 175 S C -1.280 173.311 174.600 -0.015 0.000 1.113 175 S CA -0.573 57.619 58.200 -0.013 0.000 1.049 175 S CB -0.227 63.028 63.200 0.092 0.000 1.001 175 S HN 0.228 nan 8.310 nan 0.000 0.480 176 Y N 5.471 125.793 120.300 0.036 0.000 2.496 176 Y HA 0.382 4.931 4.550 -0.000 0.000 0.334 176 Y C 0.663 176.519 175.900 -0.074 0.000 1.080 176 Y CA -0.020 58.072 58.100 -0.014 0.000 1.355 176 Y CB 0.331 38.785 38.460 -0.010 0.000 1.193 176 Y HN 0.616 nan 8.280 nan 0.000 0.523 177 I N 0.338 120.967 120.570 0.098 0.000 3.174 177 I HA 0.692 4.862 4.170 -0.000 0.000 0.313 177 I C -1.257 174.856 176.117 -0.007 0.000 1.155 177 I CA -1.151 60.116 61.300 -0.055 0.000 0.977 177 I CB 2.573 40.535 38.000 -0.063 0.000 1.248 177 I HN 0.371 nan 8.210 nan 0.000 0.453 178 N N -0.041 118.590 118.700 -0.115 0.000 2.525 178 N HA 0.600 5.340 4.740 -0.000 0.000 0.270 178 N C -0.426 175.002 175.510 -0.137 0.000 1.321 178 N CA 0.180 53.219 53.050 -0.018 0.000 0.797 178 N CB 2.569 41.103 38.487 0.078 0.000 1.529 178 N HN 0.965 nan 8.380 nan 0.000 0.491 179 T N -2.165 112.353 114.554 -0.059 0.000 3.429 179 T HA 0.369 4.719 4.350 -0.000 0.000 0.212 179 T C 0.437 174.996 174.700 -0.235 0.000 0.980 179 T CA -0.007 61.950 62.100 -0.238 0.000 1.201 179 T CB -0.630 67.992 68.868 -0.411 0.000 1.289 179 T HN 0.204 nan 8.240 nan 0.000 0.346 180 F N 3.223 123.211 119.950 0.063 0.000 2.602 180 F HA 0.363 4.890 4.527 -0.000 0.000 0.385 180 F C 1.673 177.380 175.800 -0.155 0.000 1.063 180 F CA 0.085 58.077 58.000 -0.013 0.000 1.233 180 F CB 0.342 39.402 39.000 0.099 0.000 1.067 180 F HN 0.280 nan 8.300 nan 0.000 0.564 181 Q N 1.858 121.588 119.800 -0.116 0.000 1.985 181 Q HA 0.119 4.459 4.340 -0.000 0.000 0.221 181 Q C 0.482 176.272 176.000 -0.350 0.000 0.728 181 Q CA 0.133 55.719 55.803 -0.360 0.000 0.882 181 Q CB 0.584 28.681 28.738 -1.068 0.000 1.203 181 Q HN 0.647 nan 8.270 nan 0.000 0.441 182 R N 1.046 121.333 120.500 -0.356 0.000 3.130 182 R HA 0.481 4.821 4.340 -0.000 0.000 0.348 182 R C 0.354 176.425 176.300 -0.382 0.000 1.241 182 R CA 0.394 55.993 56.100 -0.834 0.000 1.141 182 R CB 0.753 30.613 30.300 -0.733 0.000 1.453 182 R HN 0.216 nan 8.270 nan 0.000 0.590 183 G N 1.818 110.577 108.800 -0.069 0.000 2.782 183 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.228 183 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.228 183 G C 0.733 175.701 174.900 0.113 0.000 1.372 183 G CA 0.050 45.207 45.100 0.094 0.000 0.862 183 G HN 0.561 nan 8.290 nan 0.000 0.547 184 E N -1.188 119.029 120.200 0.029 0.000 2.160 184 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 184 E C 1.759 178.427 176.600 0.115 0.000 0.991 184 E CA 1.658 58.074 56.400 0.026 0.000 0.810 184 E CB -0.051 29.568 29.700 -0.134 0.000 0.742 184 E HN 0.382 nan 8.360 nan 0.000 0.466 185 Q N 0.708 120.567 119.800 0.098 0.000 2.403 185 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 185 Q C -0.170 175.898 176.000 0.114 0.000 0.932 185 Q CA 0.291 56.151 55.803 0.096 0.000 0.945 185 Q CB 0.520 29.306 28.738 0.080 0.000 1.045 185 Q HN 0.443 nan 8.270 nan 0.000 0.511 186 E N 1.740 122.019 120.200 0.131 0.000 1.963 186 E HA 0.133 4.483 4.350 -0.000 0.000 0.274 186 E C -0.309 176.388 176.600 0.161 0.000 1.061 186 E CA -0.221 56.268 56.400 0.148 0.000 0.847 186 E CB 0.481 30.265 29.700 0.140 0.000 1.083 186 E HN 0.119 nan 8.360 nan 0.000 0.402 187 S N 2.459 118.257 115.700 0.164 0.000 2.626 187 S HA 0.061 4.531 4.470 -0.000 0.000 0.257 187 S C 1.249 175.992 174.600 0.239 0.000 1.288 187 S CA -0.194 58.112 58.200 0.177 0.000 0.980 187 S CB 1.157 64.505 63.200 0.247 0.000 0.975 187 S HN 0.455 nan 8.310 nan 0.000 0.577 188 T N -0.043 114.602 114.554 0.152 0.000 2.881 188 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 188 T C 0.934 175.506 174.700 -0.214 0.000 1.068 188 T CA 1.495 63.518 62.100 -0.128 0.000 1.131 188 T CB -0.496 68.176 68.868 -0.326 0.000 0.871 188 T HN 0.742 nan 8.240 nan 0.000 0.479 189 W N 1.697 123.013 121.300 0.026 0.000 2.800 189 W HA 0.196 4.855 4.660 -0.000 0.000 0.249 189 W C 1.729 178.372 176.519 0.207 0.000 1.294 189 W CA -0.076 57.284 57.345 0.026 0.000 1.402 189 W CB -0.049 29.299 29.460 -0.187 0.000 1.126 189 W HN 0.300 nan 8.180 nan 0.000 0.652 190 E N -0.405 119.979 120.200 0.307 0.000 2.548 190 E HA 0.036 4.386 4.350 -0.000 0.000 0.206 190 E C 0.866 177.566 176.600 0.168 0.000 1.005 190 E CA -0.011 56.537 56.400 0.247 0.000 0.951 190 E CB 0.261 30.092 29.700 0.218 0.000 1.035 190 E HN -0.008 nan 8.360 nan 0.000 0.470 191 T N -1.648 112.962 114.554 0.093 0.000 2.881 191 T HA 0.521 4.871 4.350 -0.000 0.000 0.278 191 T C 0.261 174.985 174.700 0.039 0.000 0.982 191 T CA -0.633 61.474 62.100 0.011 0.000 0.989 191 T CB 1.229 69.981 68.868 -0.194 0.000 1.058 191 T HN -0.039 nan 8.240 nan 0.000 0.529 192 I N 2.077 122.687 120.570 0.066 0.000 2.495 192 I HA 0.307 4.477 4.170 -0.000 0.000 0.277 192 I C -2.541 173.571 176.117 -0.008 0.000 1.045 192 I CA -2.618 58.736 61.300 0.090 0.000 1.135 192 I CB 1.814 39.925 38.000 0.186 0.000 1.241 192 I HN 0.429 nan 8.210 nan 0.000 0.469 193 P HA -0.050 nan 4.420 nan 0.000 0.262 193 P C -0.936 176.066 177.300 -0.496 0.000 1.182 193 P CA 0.256 63.118 63.100 -0.396 0.000 0.761 193 P CB 0.371 31.596 31.700 -0.792 0.000 0.795 194 Q N 4.980 124.403 119.800 -0.628 0.000 2.451 194 Q HA 0.556 4.896 4.340 -0.000 0.000 0.281 194 Q C -3.138 172.252 176.000 -1.017 0.000 1.099 194 Q CA -2.596 52.544 55.803 -1.106 0.000 0.806 194 Q CB 2.234 30.589 28.738 -0.638 0.000 1.419 194 Q HN 0.160 nan 8.270 nan 0.000 0.427 195 P HA 0.221 nan 4.420 nan 0.000 0.282 195 P C 0.260 177.365 177.300 -0.324 0.000 1.249 195 P CA -0.279 62.361 63.100 -0.767 0.000 0.806 195 P CB 1.290 32.563 31.700 -0.711 0.000 0.984 196 C N 0.945 120.120 119.300 -0.207 0.000 2.435 196 C HA -0.017 4.442 4.460 -0.000 0.000 0.279 196 C C 1.217 176.121 174.990 -0.144 0.000 1.321 196 C CA 0.010 58.853 59.018 -0.291 0.000 1.752 196 C CB -0.957 26.491 27.740 -0.487 0.000 1.959 196 C HN 0.588 nan 8.230 nan 0.000 0.500 197 W N 2.838 124.053 121.300 -0.141 0.000 2.317 197 W HA 0.335 4.995 4.660 -0.000 0.000 0.327 197 W C -1.066 175.484 176.519 0.052 0.000 1.036 197 W CA 0.035 57.376 57.345 -0.006 0.000 1.419 197 W CB 0.186 29.681 29.460 0.059 0.000 1.253 197 W HN 0.184 nan 8.180 nan 0.000 0.392 198 D N 4.306 124.693 120.400 -0.022 0.000 2.454 198 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 198 D C 0.252 176.574 176.300 0.036 0.000 1.081 198 D CA 0.078 54.147 54.000 0.116 0.000 0.864 198 D CB 0.917 41.836 40.800 0.197 0.000 1.040 198 D HN 0.488 nan 8.370 nan 0.000 0.517 199 E N 1.612 121.876 120.200 0.107 0.000 2.463 199 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 199 E C -0.084 176.538 176.600 0.036 0.000 1.041 199 E CA -0.146 56.239 56.400 -0.024 0.000 0.879 199 E CB 0.096 29.862 29.700 0.111 0.000 0.997 199 E HN 0.641 nan 8.360 nan 0.000 0.478 200 H N -1.476 117.667 119.070 0.122 0.000 3.109 200 H HA -0.132 4.424 4.556 -0.000 0.000 0.245 200 H C 1.001 176.327 175.328 -0.003 0.000 1.187 200 H CA 0.292 56.393 56.048 0.088 0.000 1.136 200 H CB -0.590 29.212 29.762 0.067 0.000 1.243 200 H HN 0.010 nan 8.280 nan 0.000 0.328 201 K N 0.321 120.757 120.400 0.060 0.000 2.365 201 K HA 0.127 4.447 4.320 -0.000 0.000 0.197 201 K C 0.338 176.625 176.600 -0.523 0.000 1.042 201 K CA 0.853 56.964 56.287 -0.293 0.000 0.987 201 K CB 0.313 32.524 32.500 -0.481 0.000 0.779 201 K HN 0.166 nan 8.250 nan 0.000 0.484 202 F N -0.795 119.313 119.950 0.263 0.000 2.620 202 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 202 F C 1.289 177.177 175.800 0.147 0.000 1.069 202 F CA -0.292 57.890 58.000 0.303 0.000 0.953 202 F CB 1.725 41.099 39.000 0.623 0.000 1.322 202 F HN 0.172 nan 8.300 nan 0.000 0.479 203 G N 0.607 109.497 108.800 0.150 0.000 2.527 203 G HA2 0.082 4.042 3.960 -0.000 0.000 0.262 203 G HA3 0.082 4.042 3.960 -0.000 0.000 0.262 203 G C 0.196 174.864 174.900 -0.387 0.000 1.153 203 G CA -0.307 44.478 45.100 -0.525 0.000 0.954 203 G HN 1.319 nan 8.290 nan 0.000 0.552 204 G N -1.850 106.647 108.800 -0.506 0.000 2.702 204 G HA2 0.534 4.494 3.960 -0.000 0.000 0.254 204 G HA3 0.534 4.494 3.960 -0.000 0.000 0.254 204 G C 0.848 175.434 174.900 -0.522 0.000 1.380 204 G CA 1.068 45.718 45.100 -0.749 0.000 1.042 204 G HN 0.954 nan 8.290 nan 0.000 0.557 205 Q N -1.594 117.817 119.800 -0.647 0.000 2.197 205 Q HA -0.108 4.232 4.340 -0.000 0.000 0.207 205 Q C 0.416 175.894 176.000 -0.871 0.000 0.984 205 Q CA 1.531 56.896 55.803 -0.731 0.000 0.869 205 Q CB -0.143 28.050 28.738 -0.908 0.000 0.906 205 Q HN 0.601 nan 8.270 nan 0.000 0.426 206 Y N -0.589 119.504 120.300 -0.345 0.000 2.722 206 Y HA 0.337 4.887 4.550 -0.000 0.000 0.314 206 Y C 0.925 176.538 175.900 -0.477 0.000 1.008 206 Y CA -0.458 57.241 58.100 -0.668 0.000 1.294 206 Y CB 0.707 38.909 38.460 -0.429 0.000 1.231 206 Y HN 0.307 nan 8.280 nan 0.000 0.558 207 G N 0.922 109.647 108.800 -0.126 0.000 2.556 207 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.283 207 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.283 207 G C 0.157 175.110 174.900 0.089 0.000 1.177 207 G CA 0.771 45.953 45.100 0.137 0.000 0.978 207 G HN 0.302 nan 8.290 nan 0.000 0.554 208 F N 1.175 121.262 119.950 0.228 0.000 2.682 208 F HA 0.442 4.969 4.527 -0.000 0.000 0.308 208 F C 2.371 178.176 175.800 0.009 0.000 1.093 208 F CA 0.164 58.258 58.000 0.157 0.000 1.244 208 F CB 0.061 39.149 39.000 0.145 0.000 1.052 208 F HN 0.237 nan 8.300 nan 0.000 0.573 209 L N 0.552 121.939 121.223 0.273 0.000 2.012 209 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 209 L C 2.026 178.957 176.870 0.101 0.000 1.073 209 L CA 1.761 56.732 54.840 0.219 0.000 0.748 209 L CB -0.630 41.554 42.059 0.210 0.000 0.891 209 L HN 0.174 nan 8.230 nan 0.000 0.431 210 D N -0.211 120.253 120.400 0.106 0.000 2.352 210 D HA -0.103 4.537 4.640 -0.000 0.000 0.232 210 D C 1.886 178.131 176.300 -0.093 0.000 1.055 210 D CA 0.543 54.593 54.000 0.082 0.000 0.891 210 D CB -0.224 40.693 40.800 0.194 0.000 0.897 210 D HN 0.366 nan 8.370 nan 0.000 0.529 211 L N -1.332 119.622 121.223 -0.449 0.000 2.270 211 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 211 L C 1.557 178.087 176.870 -0.567 0.000 1.104 211 L CA 0.685 55.013 54.840 -0.854 0.000 0.804 211 L CB -0.108 41.038 42.059 -1.522 0.000 0.937 211 L HN -0.020 nan 8.230 nan 0.000 0.450 212 F N -2.134 117.866 119.950 0.084 0.000 2.592 212 F HA 0.174 4.701 4.527 -0.000 0.000 0.280 212 F C 0.879 176.794 175.800 0.192 0.000 1.083 212 F CA -0.183 57.914 58.000 0.162 0.000 1.365 212 F CB 0.333 39.389 39.000 0.093 0.000 1.100 212 F HN -0.268 nan 8.300 nan 0.000 0.633 213 T N 1.250 115.959 114.554 0.258 0.000 2.861 213 T HA 0.313 4.662 4.350 -0.000 0.000 0.287 213 T C -0.983 173.766 174.700 0.080 0.000 1.003 213 T CA -0.767 61.421 62.100 0.146 0.000 0.977 213 T CB 2.432 71.355 68.868 0.091 0.000 0.996 213 T HN -0.092 nan 8.240 nan 0.000 0.448 214 K N 2.467 122.897 120.400 0.050 0.000 2.292 214 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 214 K C -1.308 175.285 176.600 -0.012 0.000 0.940 214 K CA -0.591 55.710 56.287 0.023 0.000 0.811 214 K CB 1.274 33.795 32.500 0.034 0.000 1.120 214 K HN 0.537 nan 8.250 nan 0.000 0.428 215 D N 0.532 120.909 120.400 -0.039 0.000 2.450 215 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 215 D C 0.955 177.219 176.300 -0.061 0.000 1.020 215 D CA -0.240 53.722 54.000 -0.063 0.000 1.010 215 D CB 2.095 42.838 40.800 -0.096 0.000 1.342 215 D HN 0.629 nan 8.370 nan 0.000 0.530 216 T N -1.883 112.632 114.554 -0.064 0.000 2.904 216 T HA 0.176 4.526 4.350 -0.000 0.000 0.267 216 T C 1.164 175.824 174.700 -0.067 0.000 1.059 216 T CA 0.613 62.680 62.100 -0.054 0.000 1.137 216 T CB -0.144 68.694 68.868 -0.050 0.000 0.879 216 T HN 0.317 nan 8.240 nan 0.000 0.467 217 G N 0.297 109.043 108.800 -0.090 0.000 2.671 217 G HA2 0.479 4.439 3.960 -0.000 0.000 0.275 217 G HA3 0.479 4.439 3.960 -0.000 0.000 0.275 217 G C -0.720 174.087 174.900 -0.155 0.000 1.368 217 G CA -0.495 44.544 45.100 -0.103 0.000 1.044 217 G HN 0.250 nan 8.290 nan 0.000 0.543 218 T N 0.954 115.401 114.554 -0.177 0.000 2.832 218 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 218 T C -2.177 172.355 174.700 -0.280 0.000 0.968 218 T CA -0.988 60.916 62.100 -0.327 0.000 1.107 218 T CB 0.520 69.243 68.868 -0.241 0.000 0.916 218 T HN 0.169 nan 8.240 nan 0.000 0.517 219 P HA 0.343 nan 4.420 nan 0.000 0.267 219 P C -0.998 176.370 177.300 0.112 0.000 1.205 219 P CA -0.290 62.734 63.100 -0.126 0.000 0.765 219 P CB 0.430 32.043 31.700 -0.144 0.000 0.828 220 A N 3.496 126.424 122.820 0.181 0.000 2.271 220 A HA 0.328 4.648 4.320 -0.000 0.000 0.288 220 A C 0.030 177.774 177.584 0.266 0.000 1.094 220 A CA -0.627 51.555 52.037 0.242 0.000 0.828 220 A CB 0.346 19.524 19.000 0.297 0.000 1.091 220 A HN 0.468 nan 8.150 nan 0.000 0.493 221 K N 0.972 121.372 120.400 0.000 0.000 2.350 221 K HA 0.314 4.634 4.320 -0.000 0.000 0.279 221 K C -0.144 176.389 176.600 -0.113 0.000 1.027 221 K CA 0.228 56.395 56.287 -0.201 0.000 0.969 221 K CB 0.346 32.632 32.500 -0.358 0.000 0.954 221 K HN 0.811 nan 8.250 nan 0.000 0.474 222 Q N 1.863 121.559 119.800 -0.173 0.000 2.578 222 Q HA 0.412 4.751 4.340 -0.000 0.000 0.284 222 Q C -1.223 174.560 176.000 -0.362 0.000 0.960 222 Q CA -1.062 54.552 55.803 -0.315 0.000 0.809 222 Q CB 0.920 29.595 28.738 -0.106 0.000 1.462 222 Q HN 0.485 nan 8.270 nan 0.000 0.392 223 F N -0.597 119.071 119.950 -0.470 0.000 2.523 223 F HA 0.887 5.413 4.527 -0.000 0.000 0.329 223 F C -0.949 174.537 175.800 -0.523 0.000 1.061 223 F CA -0.810 56.895 58.000 -0.491 0.000 0.967 223 F CB 1.696 40.466 39.000 -0.384 0.000 1.218 223 F HN 0.583 nan 8.300 nan 0.000 0.480 224 K N 1.707 121.717 120.400 -0.649 0.000 2.570 224 K HA 0.388 4.708 4.320 -0.000 0.000 0.256 224 K C -2.465 173.501 176.600 -1.057 0.000 0.939 224 K CA -0.638 55.252 56.287 -0.662 0.000 0.833 224 K CB 1.324 33.757 32.500 -0.112 0.000 1.318 224 K HN 0.948 nan 8.250 nan 0.000 0.433 225 Y N 0.123 120.024 120.300 -0.665 0.000 2.536 225 Y HA 0.575 5.125 4.550 -0.000 0.000 0.347 225 Y C -0.110 175.577 175.900 -0.355 0.000 1.000 225 Y CA -0.836 56.862 58.100 -0.670 0.000 1.051 225 Y CB 3.008 40.661 38.460 -1.346 0.000 1.259 225 Y HN 0.547 nan 8.280 nan 0.000 0.468 226 T N 2.043 116.750 114.554 0.255 0.000 2.881 226 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 226 T C -1.023 173.785 174.700 0.181 0.000 1.000 226 T CA -1.047 61.171 62.100 0.196 0.000 0.978 226 T CB 1.108 70.094 68.868 0.197 0.000 0.997 226 T HN 0.569 nan 8.240 nan 0.000 0.443 227 N N 1.570 120.301 118.700 0.052 0.000 2.508 227 N HA 0.546 5.286 4.740 -0.000 0.000 0.285 227 N C -0.921 174.588 175.510 -0.000 0.000 1.144 227 N CA -0.494 52.515 53.050 -0.068 0.000 0.978 227 N CB 1.405 39.498 38.487 -0.657 0.000 1.180 227 N HN 0.730 nan 8.380 nan 0.000 0.484 228 A N 4.040 126.868 122.820 0.013 0.000 2.508 228 A HA 0.428 4.748 4.320 -0.000 0.000 0.336 228 A C -1.821 175.735 177.584 -0.047 0.000 1.360 228 A CA -1.472 50.525 52.037 -0.067 0.000 0.841 228 A CB 1.025 19.983 19.000 -0.070 0.000 1.136 228 A HN 0.543 nan 8.150 nan 0.000 0.489 229 P HA -0.224 nan 4.420 nan 0.000 0.217 229 P C 1.059 178.360 177.300 0.002 0.000 1.148 229 P CA 1.746 64.931 63.100 0.141 0.000 0.828 229 P CB 0.213 32.089 31.700 0.294 0.000 0.783 230 D N -0.314 119.901 120.400 -0.308 0.000 2.178 230 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 230 D C 1.745 177.881 176.300 -0.273 0.000 0.980 230 D CA 1.620 55.383 54.000 -0.394 0.000 0.842 230 D CB -1.000 39.269 40.800 -0.886 0.000 0.948 230 D HN 0.141 nan 8.370 nan 0.000 0.472 231 A N 0.982 123.660 122.820 -0.237 0.000 1.897 231 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 231 A C 1.864 179.405 177.584 -0.071 0.000 1.181 231 A CA 1.638 53.586 52.037 -0.148 0.000 0.620 231 A CB -0.481 18.476 19.000 -0.073 0.000 0.821 231 A HN 0.059 nan 8.150 nan 0.000 0.443 232 D N 0.136 120.538 120.400 0.004 0.000 2.144 232 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 232 D C 2.128 178.479 176.300 0.085 0.000 0.984 232 D CA 1.444 55.494 54.000 0.083 0.000 0.834 232 D CB -0.243 40.664 40.800 0.179 0.000 0.955 232 D HN 0.422 nan 8.370 nan 0.000 0.465 233 A N 0.413 123.269 122.820 0.060 0.000 1.929 233 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 233 A C 2.131 179.682 177.584 -0.056 0.000 1.176 233 A CA 1.228 53.287 52.037 0.035 0.000 0.628 233 A CB -0.424 18.630 19.000 0.091 0.000 0.816 233 A HN 0.108 nan 8.150 nan 0.000 0.444 234 R N -0.276 120.143 120.500 -0.136 0.000 2.120 234 R HA -0.072 4.267 4.340 -0.000 0.000 0.234 234 R C 2.177 178.357 176.300 -0.200 0.000 1.123 234 R CA 1.273 57.210 56.100 -0.272 0.000 0.975 234 R CB -0.339 29.719 30.300 -0.402 0.000 0.866 234 R HN 0.436 nan 8.270 nan 0.000 0.446 235 A N 0.214 122.989 122.820 -0.074 0.000 1.933 235 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 235 A C 2.196 179.908 177.584 0.214 0.000 1.175 235 A CA 1.432 53.492 52.037 0.039 0.000 0.628 235 A CB -0.398 18.614 19.000 0.019 0.000 0.814 235 A HN 0.216 nan 8.150 nan 0.000 0.444 236 V N 0.039 120.045 119.914 0.153 0.000 2.307 236 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 236 V C 2.728 178.843 176.094 0.035 0.000 1.045 236 V CA 2.241 64.624 62.300 0.138 0.000 1.024 236 V CB -0.806 31.006 31.823 -0.017 0.000 0.651 236 V HN 0.798 nan 8.190 nan 0.000 0.449 237 Q N 0.167 119.951 119.800 -0.027 0.000 2.096 237 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 237 Q C 2.196 178.212 176.000 0.027 0.000 0.982 237 Q CA 2.288 58.097 55.803 0.010 0.000 0.850 237 Q CB -0.290 28.381 28.738 -0.110 0.000 0.901 237 Q HN 0.620 nan 8.270 nan 0.000 0.422 238 A N -0.137 122.644 122.820 -0.064 0.000 1.930 238 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 238 A C 2.188 179.943 177.584 0.285 0.000 1.175 238 A CA 1.744 53.811 52.037 0.051 0.000 0.627 238 A CB -0.785 18.272 19.000 0.094 0.000 0.815 238 A HN 0.503 nan 8.150 nan 0.000 0.443 239 T N -1.501 113.295 114.554 0.405 0.000 2.821 239 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 239 T C 1.741 176.587 174.700 0.244 0.000 1.046 239 T CA 1.500 63.923 62.100 0.537 0.000 1.139 239 T CB -0.407 68.923 68.868 0.770 0.000 0.871 239 T HN 0.592 nan 8.240 nan 0.000 0.454 240 Y N 0.457 120.686 120.300 -0.118 0.000 2.128 240 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 240 Y C 1.957 177.565 175.900 -0.487 0.000 1.154 240 Y CA 1.097 58.901 58.100 -0.492 0.000 1.149 240 Y CB -0.564 37.413 38.460 -0.805 0.000 0.976 240 Y HN 0.252 nan 8.280 nan 0.000 0.505 241 W N 0.039 121.105 121.300 -0.390 0.000 2.363 241 W HA -0.137 4.523 4.660 -0.000 0.000 0.296 241 W C 2.692 178.551 176.519 -1.100 0.000 1.212 241 W CA 1.438 58.172 57.345 -1.019 0.000 1.260 241 W CB -0.609 28.185 29.460 -1.111 0.000 1.131 241 W HN 0.172 nan 8.180 nan 0.000 0.530 242 A N 0.020 122.615 122.820 -0.374 0.000 1.933 242 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 242 A C 1.587 178.951 177.584 -0.366 0.000 1.175 242 A CA 2.184 54.032 52.037 -0.315 0.000 0.628 242 A CB -0.954 17.432 19.000 -1.024 0.000 0.814 242 A HN 0.322 nan 8.150 nan 0.000 0.444 243 D N -1.285 118.903 120.400 -0.354 0.000 2.117 243 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 243 D C 2.136 178.225 176.300 -0.352 0.000 0.982 243 D CA 1.302 55.118 54.000 -0.306 0.000 0.828 243 D CB -0.037 40.690 40.800 -0.122 0.000 0.967 243 D HN 0.303 nan 8.370 nan 0.000 0.464 244 Q N -0.382 119.109 119.800 -0.515 0.000 2.020 244 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 244 Q C 2.218 178.163 176.000 -0.092 0.000 0.982 244 Q CA 1.036 56.601 55.803 -0.397 0.000 0.838 244 Q CB -0.663 27.728 28.738 -0.578 0.000 0.899 244 Q HN 0.553 nan 8.270 nan 0.000 0.423 245 W N 0.555 121.844 121.300 -0.018 0.000 2.363 245 W HA 0.001 4.661 4.660 -0.000 0.000 0.296 245 W C 2.367 178.885 176.519 -0.002 0.000 1.212 245 W CA 0.806 58.186 57.345 0.057 0.000 1.260 245 W CB -1.233 28.322 29.460 0.158 0.000 1.131 245 W HN 0.182 nan 8.180 nan 0.000 0.530 246 A N 0.518 123.236 122.820 -0.169 0.000 1.877 246 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 246 A C 2.035 179.485 177.584 -0.224 0.000 1.186 246 A CA 2.169 53.821 52.037 -0.642 0.000 0.620 246 A CB -0.789 17.555 19.000 -1.093 0.000 0.822 246 A HN 0.189 nan 8.150 nan 0.000 0.443 247 K N -0.098 120.202 120.400 -0.167 0.000 2.147 247 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 247 K C 1.821 178.408 176.600 -0.021 0.000 1.049 247 K CA 1.510 57.740 56.287 -0.094 0.000 0.936 247 K CB -0.126 32.313 32.500 -0.100 0.000 0.722 247 K HN 0.649 nan 8.250 nan 0.000 0.446 248 E N -0.053 120.167 120.200 0.034 0.000 2.268 248 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 248 E C 0.891 177.526 176.600 0.058 0.000 0.995 248 E CA 0.797 57.237 56.400 0.067 0.000 0.836 248 E CB 0.189 29.967 29.700 0.129 0.000 0.763 248 E HN 0.372 nan 8.360 nan 0.000 0.491 249 Q N -0.809 119.029 119.800 0.063 0.000 2.172 249 Q HA 0.186 4.525 4.340 -0.000 0.000 0.217 249 Q C 0.511 176.536 176.000 0.042 0.000 0.832 249 Q CA 0.206 56.051 55.803 0.069 0.000 1.010 249 Q CB 1.460 30.278 28.738 0.134 0.000 1.133 249 Q HN 0.296 nan 8.270 nan 0.000 0.489 250 G N 1.655 110.461 108.800 0.009 0.000 2.179 250 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.257 250 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.257 250 G C 0.088 174.977 174.900 -0.018 0.000 1.010 250 G CA 0.430 45.526 45.100 -0.006 0.000 0.736 250 G HN 0.085 nan 8.290 nan 0.000 0.513 251 K N -0.436 119.936 120.400 -0.048 0.000 2.245 251 K HA 0.795 5.115 4.320 -0.000 0.000 0.234 251 K C -0.198 176.299 176.600 -0.173 0.000 1.021 251 K CA -0.311 55.928 56.287 -0.079 0.000 0.898 251 K CB 1.874 34.347 32.500 -0.045 0.000 1.163 251 K HN 0.325 nan 8.250 nan 0.000 0.459 252 S N -0.210 115.390 115.700 -0.167 0.000 2.548 252 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 252 S C -0.737 173.774 174.600 -0.147 0.000 1.129 252 S CA -0.704 57.393 58.200 -0.172 0.000 0.931 252 S CB 1.022 64.160 63.200 -0.103 0.000 1.068 252 S HN 0.339 nan 8.310 nan 0.000 0.480 253 V N 2.262 122.080 119.914 -0.159 0.000 2.838 253 V HA 0.450 4.570 4.120 -0.000 0.000 0.363 253 V C 1.168 177.222 176.094 -0.067 0.000 1.324 253 V CA -0.052 62.227 62.300 -0.034 0.000 1.220 253 V CB -0.324 31.518 31.823 0.032 0.000 1.328 253 V HN 0.637 nan 8.190 nan 0.000 0.595 254 S N 1.225 116.859 115.700 -0.110 0.000 2.365 254 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 254 S C 1.966 176.466 174.600 -0.168 0.000 1.039 254 S CA 2.696 60.805 58.200 -0.152 0.000 1.033 254 S CB -0.293 62.829 63.200 -0.129 0.000 0.887 254 S HN 0.828 nan 8.310 nan 0.000 0.447 255 T N 0.972 115.453 114.554 -0.121 0.000 2.788 255 T HA -0.067 4.282 4.350 -0.000 0.000 0.268 255 T C 1.932 176.492 174.700 -0.233 0.000 1.044 255 T CA 1.751 63.765 62.100 -0.142 0.000 1.139 255 T CB -0.351 68.468 68.868 -0.081 0.000 0.867 255 T HN 0.349 nan 8.240 nan 0.000 0.454 256 S N 0.252 115.826 115.700 -0.211 0.000 2.406 256 S HA -0.011 4.458 4.470 -0.000 0.000 0.228 256 S C 2.077 176.358 174.600 -0.532 0.000 1.020 256 S CA 0.856 58.781 58.200 -0.458 0.000 0.965 256 S CB -0.260 62.882 63.200 -0.097 0.000 0.798 256 S HN 0.389 nan 8.310 nan 0.000 0.488 257 V N 1.683 121.401 119.914 -0.326 0.000 2.407 257 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 257 V C 2.575 178.372 176.094 -0.495 0.000 1.055 257 V CA 1.909 63.931 62.300 -0.464 0.000 1.049 257 V CB -1.365 30.095 31.823 -0.604 0.000 0.662 257 V HN 0.580 nan 8.190 nan 0.000 0.455 258 G N -0.248 108.312 108.800 -0.399 0.000 2.408 258 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 258 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 258 G C 1.656 176.353 174.900 -0.339 0.000 1.150 258 G CA 0.654 45.562 45.100 -0.321 0.000 0.776 258 G HN 0.487 nan 8.290 nan 0.000 0.542 259 K N 0.610 120.724 120.400 -0.477 0.000 2.057 259 K HA 0.121 4.440 4.320 -0.000 0.000 0.206 259 K C 2.942 179.317 176.600 -0.374 0.000 1.050 259 K CA 0.911 56.897 56.287 -0.501 0.000 0.935 259 K CB -0.214 31.832 32.500 -0.758 0.000 0.715 259 K HN 0.236 nan 8.250 nan 0.000 0.439 260 A N 1.152 123.654 122.820 -0.531 0.000 1.933 260 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 260 A C 2.206 179.863 177.584 0.121 0.000 1.175 260 A CA 2.023 54.069 52.037 0.014 0.000 0.628 260 A CB -0.936 18.200 19.000 0.226 0.000 0.814 260 A HN 0.250 nan 8.150 nan 0.000 0.444 261 T N -0.643 113.904 114.554 -0.011 0.000 2.821 261 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 261 T C 1.969 176.709 174.700 0.066 0.000 1.046 261 T CA 1.617 63.732 62.100 0.025 0.000 1.139 261 T CB -0.117 68.692 68.868 -0.098 0.000 0.871 261 T HN 0.635 nan 8.240 nan 0.000 0.454 262 K N 0.898 121.296 120.400 -0.004 0.000 2.057 262 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 262 K C 2.408 179.131 176.600 0.205 0.000 1.050 262 K CA 1.067 57.318 56.287 -0.059 0.000 0.935 262 K CB -0.241 31.975 32.500 -0.474 0.000 0.715 262 K HN 0.259 nan 8.250 nan 0.000 0.439 263 M N 0.094 119.913 119.600 0.365 0.000 2.108 263 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 263 M C 1.875 178.399 176.300 0.374 0.000 1.066 263 M CA 2.198 57.790 55.300 0.486 0.000 1.107 263 M CB -0.363 32.538 32.600 0.502 0.000 1.356 263 M HN 0.312 nan 8.290 nan 0.000 0.406 264 G N -0.472 108.492 108.800 0.273 0.000 2.443 264 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 264 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 264 G C 1.140 176.275 174.900 0.392 0.000 1.131 264 G CA 1.026 46.269 45.100 0.238 0.000 0.775 264 G HN 0.466 nan 8.290 nan 0.000 0.547 265 D N -0.194 120.369 120.400 0.272 0.000 2.103 265 D HA -0.063 4.576 4.640 -0.000 0.000 0.199 265 D C 1.942 178.221 176.300 -0.034 0.000 0.978 265 D CA 0.592 54.690 54.000 0.164 0.000 0.829 265 D CB -0.122 40.751 40.800 0.122 0.000 0.981 265 D HN 0.385 nan 8.370 nan 0.000 0.464 266 Y N 0.086 120.416 120.300 0.051 0.000 2.373 266 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 266 Y C 2.028 177.842 175.900 -0.144 0.000 1.129 266 Y CA 0.186 58.261 58.100 -0.041 0.000 1.226 266 Y CB -0.148 38.328 38.460 0.026 0.000 1.000 266 Y HN -0.002 nan 8.280 nan 0.000 0.549 267 L N 0.733 122.065 121.223 0.182 0.000 2.349 267 L HA -0.180 4.159 4.340 -0.000 0.000 0.220 267 L C 1.950 178.650 176.870 -0.283 0.000 1.130 267 L CA 1.459 56.403 54.840 0.173 0.000 0.791 267 L CB -0.461 41.855 42.059 0.428 0.000 0.918 267 L HN 0.087 nan 8.230 nan 0.000 0.444 268 R N -2.051 118.110 120.500 -0.565 0.000 2.241 268 R HA -0.189 4.151 4.340 -0.000 0.000 0.224 268 R C 1.915 177.774 176.300 -0.734 0.000 1.101 268 R CA 1.333 56.692 56.100 -1.235 0.000 0.995 268 R CB -0.487 29.303 30.300 -0.850 0.000 0.870 268 R HN 0.429 nan 8.270 nan 0.000 0.463 269 Y N 0.624 120.627 120.300 -0.494 0.000 2.403 269 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 269 Y C 2.598 178.439 175.900 -0.098 0.000 1.143 269 Y CA 1.370 59.289 58.100 -0.302 0.000 1.257 269 Y CB 0.108 38.148 38.460 -0.699 0.000 0.984 269 Y HN 0.154 nan 8.280 nan 0.000 0.550 270 S N -0.987 114.715 115.700 0.004 0.000 2.561 270 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 270 S C 1.449 176.154 174.600 0.175 0.000 0.977 270 S CA 0.271 58.589 58.200 0.196 0.000 0.926 270 S CB -1.064 62.327 63.200 0.318 0.000 0.769 270 S HN 0.510 nan 8.310 nan 0.000 0.533 271 F N 0.532 120.312 119.950 -0.284 0.000 2.661 271 F HA 0.295 4.822 4.527 -0.000 0.000 0.298 271 F C 0.184 175.122 175.800 -1.437 0.000 1.137 271 F CA -0.433 57.098 58.000 -0.781 0.000 1.454 271 F CB 0.082 38.494 39.000 -0.980 0.000 1.103 271 F HN 0.180 nan 8.300 nan 0.000 0.577 272 F N 0.347 119.996 119.950 -0.502 0.000 2.425 272 F HA 0.209 4.736 4.527 -0.000 0.000 0.331 272 F C 0.331 175.849 175.800 -0.470 0.000 1.085 272 F CA -1.411 56.233 58.000 -0.594 0.000 1.028 272 F CB 0.551 39.166 39.000 -0.642 0.000 1.177 272 F HN -0.266 nan 8.300 nan 0.000 0.487 273 D N 2.022 122.317 120.400 -0.175 0.000 2.472 273 D HA -0.030 4.610 4.640 -0.000 0.000 0.237 273 D C 1.332 177.515 176.300 -0.195 0.000 1.141 273 D CA 0.276 54.256 54.000 -0.033 0.000 0.875 273 D CB 0.868 41.721 40.800 0.088 0.000 1.192 273 D HN 0.602 nan 8.370 nan 0.000 0.450 274 K N 2.109 122.426 120.400 -0.137 0.000 2.052 274 K HA -0.268 4.052 4.320 -0.000 0.000 0.215 274 K C 0.474 176.884 176.600 -0.318 0.000 1.053 274 K CA 1.590 57.715 56.287 -0.271 0.000 0.934 274 K CB -0.184 32.112 32.500 -0.340 0.000 0.717 274 K HN 0.661 nan 8.250 nan 0.000 0.450 275 Y N -0.734 119.711 120.300 0.241 0.000 2.751 275 Y HA 0.211 4.761 4.550 -0.000 0.000 0.289 275 Y C -0.721 175.398 175.900 0.363 0.000 1.110 275 Y CA -0.794 57.513 58.100 0.346 0.000 1.251 275 Y CB 0.110 38.813 38.460 0.406 0.000 1.178 275 Y HN 0.008 nan 8.280 nan 0.000 0.540 276 F N -0.052 120.043 119.950 0.242 0.000 3.048 276 F HA -0.310 4.217 4.527 -0.000 0.000 0.269 276 F C 0.542 176.409 175.800 0.112 0.000 0.960 276 F CA 0.132 58.230 58.000 0.164 0.000 0.909 276 F CB -1.151 37.904 39.000 0.092 0.000 0.837 276 F HN 0.161 nan 8.300 nan 0.000 0.768 277 R N 0.809 121.418 120.500 0.181 0.000 2.500 277 R HA 0.369 4.709 4.340 -0.000 0.000 0.275 277 R C 0.613 176.962 176.300 0.081 0.000 1.051 277 R CA -0.873 55.252 56.100 0.042 0.000 1.088 277 R CB 0.675 30.859 30.300 -0.195 0.000 1.063 277 R HN 0.250 nan 8.270 nan 0.000 0.511 278 K N 1.685 122.117 120.400 0.053 0.000 2.489 278 K HA 0.065 4.384 4.320 -0.000 0.000 0.278 278 K C 0.321 176.970 176.600 0.082 0.000 1.000 278 K CA -0.047 56.282 56.287 0.070 0.000 1.012 278 K CB 0.375 32.906 32.500 0.051 0.000 0.903 278 K HN 0.259 nan 8.250 nan 0.000 0.485 279 I N 2.484 123.107 120.570 0.088 0.000 2.533 279 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 279 I C 1.561 177.740 176.117 0.104 0.000 1.109 279 I CA 0.878 62.242 61.300 0.107 0.000 1.412 279 I CB -0.210 37.844 38.000 0.090 0.000 1.396 279 I HN 1.041 nan 8.210 nan 0.000 0.543 280 G N 5.825 114.695 108.800 0.117 0.000 2.225 280 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 280 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 280 G C 0.397 175.341 174.900 0.073 0.000 0.988 280 G CA -0.190 44.967 45.100 0.095 0.000 0.625 280 G HN 0.598 nan 8.290 nan 0.000 0.527 281 Q N 0.144 119.985 119.800 0.069 0.000 3.180 281 Q HA 0.216 4.556 4.340 -0.000 0.000 0.317 281 Q C -1.804 174.213 176.000 0.028 0.000 0.824 281 Q CA -1.209 54.620 55.803 0.043 0.000 0.926 281 Q CB 2.055 30.810 28.738 0.028 0.000 1.487 281 Q HN 0.352 nan 8.270 nan 0.000 0.389 282 P HA -0.244 nan 4.420 nan 0.000 0.220 282 P C 1.225 178.428 177.300 -0.163 0.000 1.144 282 P CA 1.550 64.656 63.100 0.011 0.000 0.800 282 P CB 0.279 32.133 31.700 0.258 0.000 0.772 283 S N -2.164 113.490 115.700 -0.076 0.000 2.489 283 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 283 S C 1.024 175.550 174.600 -0.124 0.000 0.995 283 S CA -0.007 58.129 58.200 -0.108 0.000 0.934 283 S CB -0.637 62.536 63.200 -0.044 0.000 0.771 283 S HN 0.244 nan 8.310 nan 0.000 0.522 284 Q N 1.186 120.931 119.800 -0.092 0.000 2.271 284 Q HA 0.696 5.036 4.340 -0.000 0.000 0.258 284 Q C -0.509 175.454 176.000 -0.062 0.000 0.936 284 Q CA -0.585 55.179 55.803 -0.066 0.000 0.909 284 Q CB 1.751 30.472 28.738 -0.028 0.000 1.253 284 Q HN 0.452 nan 8.270 nan 0.000 0.440 285 A N 1.920 124.711 122.820 -0.048 0.000 2.498 285 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 285 A C 0.536 178.135 177.584 0.025 0.000 1.068 285 A CA 0.298 52.329 52.037 -0.011 0.000 0.766 285 A CB 0.100 19.094 19.000 -0.010 0.000 1.003 285 A HN 0.778 nan 8.150 nan 0.000 0.497 286 G N -0.078 108.767 108.800 0.075 0.000 2.572 286 G HA2 0.419 4.379 3.960 -0.000 0.000 0.261 286 G HA3 0.419 4.379 3.960 -0.000 0.000 0.261 286 G C 0.766 175.704 174.900 0.063 0.000 1.197 286 G CA 0.418 45.575 45.100 0.094 0.000 0.870 286 G HN 1.268 nan 8.290 nan 0.000 0.548 287 T N -2.607 111.984 114.554 0.062 0.000 3.129 287 T HA 0.550 4.900 4.350 -0.000 0.000 0.267 287 T C 1.136 175.857 174.700 0.036 0.000 1.018 287 T CA 0.793 62.914 62.100 0.035 0.000 0.903 287 T CB 0.156 69.046 68.868 0.037 0.000 1.067 287 T HN 1.860 nan 8.240 nan 0.000 0.549 288 G N 1.089 109.922 108.800 0.055 0.000 1.930 288 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.054 288 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.054 288 G C -0.075 174.901 174.900 0.126 0.000 0.902 288 G CA -0.234 44.877 45.100 0.018 0.000 1.168 288 G HN 0.138 nan 8.290 nan 0.000 0.383 289 Y N 3.040 123.452 120.300 0.188 0.000 2.571 289 Y HA 0.060 4.609 4.550 -0.000 0.000 0.294 289 Y C 2.557 178.512 175.900 0.091 0.000 1.141 289 Y CA 1.677 59.888 58.100 0.184 0.000 1.308 289 Y CB 0.090 38.641 38.460 0.151 0.000 1.002 289 Y HN 0.489 nan 8.280 nan 0.000 0.551 290 D N -0.828 119.709 120.400 0.228 0.000 2.371 290 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 290 D C 1.522 177.889 176.300 0.112 0.000 0.986 290 D CA 0.910 54.997 54.000 0.146 0.000 0.899 290 D CB -0.289 40.580 40.800 0.115 0.000 0.902 290 D HN 0.222 nan 8.370 nan 0.000 0.530 291 A N -0.351 122.562 122.820 0.155 0.000 2.387 291 A HA 0.605 4.925 4.320 -0.000 0.000 0.234 291 A C 0.957 178.520 177.584 -0.035 0.000 1.253 291 A CA 0.001 52.130 52.037 0.153 0.000 0.894 291 A CB -0.001 19.195 19.000 0.326 0.000 0.963 291 A HN 0.294 nan 8.150 nan 0.000 0.508 292 A N 0.345 122.980 122.820 -0.308 0.000 2.260 292 A HA 0.550 4.870 4.320 -0.000 0.000 0.314 292 A C 0.499 177.608 177.584 -0.792 0.000 1.257 292 A CA -0.322 51.102 52.037 -1.021 0.000 0.871 292 A CB -0.053 18.022 19.000 -1.542 0.000 1.166 292 A HN 0.658 nan 8.150 nan 0.000 0.522 293 H N -0.002 118.751 119.070 -0.527 0.000 2.563 293 H HA 0.184 4.740 4.556 -0.000 0.000 0.264 293 H C -0.175 174.962 175.328 -0.318 0.000 0.957 293 H CA 0.319 56.178 56.048 -0.316 0.000 1.173 293 H CB -0.642 28.995 29.762 -0.209 0.000 1.420 293 H HN 0.748 nan 8.280 nan 0.000 0.551 294 Y N -0.672 119.299 120.300 -0.548 0.000 4.409 294 Y HA -0.235 4.315 4.550 -0.000 0.000 0.228 294 Y C -0.377 175.079 175.900 -0.740 0.000 1.108 294 Y CA 0.306 57.875 58.100 -0.886 0.000 1.955 294 Y CB -2.155 35.868 38.460 -0.729 0.000 1.615 294 Y HN 0.239 nan 8.280 nan 0.000 0.665 295 L N 0.098 121.282 121.223 -0.065 0.000 2.322 295 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 295 L C 0.352 177.330 176.870 0.179 0.000 1.012 295 L CA -1.192 53.605 54.840 -0.070 0.000 0.815 295 L CB 1.327 43.190 42.059 -0.327 0.000 1.295 295 L HN -0.044 nan 8.230 nan 0.000 0.438 296 L N 1.904 123.248 121.223 0.201 0.000 2.385 296 L HA 0.162 4.502 4.340 -0.000 0.000 0.285 296 L C 0.700 177.702 176.870 0.219 0.000 1.125 296 L CA -0.187 54.847 54.840 0.324 0.000 0.890 296 L CB 0.365 42.641 42.059 0.361 0.000 1.251 296 L HN 0.744 nan 8.230 nan 0.000 0.445 297 S N 1.955 117.777 115.700 0.203 0.000 2.626 297 S HA 0.034 4.504 4.470 -0.000 0.000 0.257 297 S C 1.073 175.700 174.600 0.046 0.000 1.288 297 S CA -0.606 57.622 58.200 0.047 0.000 0.980 297 S CB 0.637 63.851 63.200 0.024 0.000 0.975 297 S HN 0.720 nan 8.310 nan 0.000 0.577 298 W N 1.198 122.312 121.300 -0.310 0.000 2.350 298 W HA -0.030 4.630 4.660 -0.000 0.000 0.289 298 W C 0.031 176.564 176.519 0.024 0.000 1.215 298 W CA 1.749 58.901 57.345 -0.322 0.000 1.236 298 W CB -0.144 29.116 29.460 -0.333 0.000 1.130 298 W HN 0.841 nan 8.180 nan 0.000 0.541 299 Y N -2.948 117.473 120.300 0.202 0.000 2.814 299 Y HA 0.390 4.940 4.550 -0.000 0.000 0.348 299 Y C -1.708 174.368 175.900 0.295 0.000 1.245 299 Y CA -2.529 55.673 58.100 0.170 0.000 1.086 299 Y CB -0.212 38.318 38.460 0.117 0.000 1.373 299 Y HN -0.006 nan 8.280 nan 0.000 0.451 300 Y N 0.183 120.782 120.300 0.497 0.000 2.470 300 Y HA 1.029 5.579 4.550 -0.000 0.000 0.341 300 Y C -1.232 174.995 175.900 0.545 0.000 1.021 300 Y CA -1.421 56.943 58.100 0.440 0.000 1.025 300 Y CB 1.694 40.345 38.460 0.319 0.000 1.266 300 Y HN 1.171 nan 8.280 nan 0.000 0.448 301 A N 3.351 126.571 122.820 0.667 0.000 2.515 301 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 301 A C -1.898 175.973 177.584 0.479 0.000 1.094 301 A CA -0.585 51.770 52.037 0.529 0.000 0.718 301 A CB 1.261 20.513 19.000 0.421 0.000 1.307 301 A HN 1.332 nan 8.150 nan 0.000 0.408 302 W N -0.072 121.082 121.300 -0.243 0.000 3.137 302 W HA 0.772 5.431 4.660 -0.000 0.000 0.324 302 W C -0.269 175.599 176.519 -1.085 0.000 1.253 302 W CA -0.290 56.583 57.345 -0.786 0.000 1.183 302 W CB 0.804 30.050 29.460 -0.356 0.000 1.424 302 W HN 1.469 nan 8.180 nan 0.000 0.566 303 G N 0.003 107.847 108.800 -1.594 0.000 2.488 303 G HA2 0.751 4.710 3.960 -0.000 0.000 0.301 303 G HA3 0.751 4.710 3.960 -0.000 0.000 0.301 303 G C -0.954 173.083 174.900 -1.438 0.000 1.339 303 G CA -0.052 44.221 45.100 -1.378 0.000 0.803 303 G HN 1.723 nan 8.290 nan 0.000 0.482 304 G N -2.052 105.618 108.800 -1.884 0.000 2.430 304 G HA2 0.663 4.623 3.960 -0.000 0.000 0.300 304 G HA3 0.663 4.623 3.960 -0.000 0.000 0.300 304 G C -0.137 173.578 174.900 -1.976 0.000 1.330 304 G CA 0.397 44.451 45.100 -1.743 0.000 0.813 304 G HN 1.542 nan 8.290 nan 0.000 0.487 305 G N -1.179 106.384 108.800 -2.062 0.000 2.483 305 G HA2 0.485 4.445 3.960 -0.000 0.000 0.248 305 G HA3 0.485 4.445 3.960 -0.000 0.000 0.248 305 G C 0.712 175.354 174.900 -0.430 0.000 1.248 305 G CA -0.389 44.024 45.100 -1.146 0.000 0.838 305 G HN 0.542 nan 8.290 nan 0.000 0.566 306 I N 0.341 120.738 120.570 -0.289 0.000 2.556 306 I HA 0.047 4.217 4.170 -0.000 0.000 0.251 306 I C 1.760 177.836 176.117 -0.069 0.000 1.105 306 I CA 0.731 61.885 61.300 -0.244 0.000 1.436 306 I CB 0.186 37.881 38.000 -0.508 0.000 1.139 306 I HN 0.586 nan 8.210 nan 0.000 0.438 307 D N -0.315 120.064 120.400 -0.035 0.000 2.398 307 D HA 0.031 4.671 4.640 -0.000 0.000 0.210 307 D C 0.397 176.745 176.300 0.080 0.000 1.094 307 D CA 0.138 54.157 54.000 0.032 0.000 0.839 307 D CB 0.071 40.885 40.800 0.023 0.000 0.963 307 D HN 0.230 nan 8.370 nan 0.000 0.506 308 S N -1.604 114.165 115.700 0.116 0.000 2.549 308 S HA 0.514 4.984 4.470 -0.000 0.000 0.280 308 S C -0.563 174.146 174.600 0.182 0.000 1.109 308 S CA -0.830 57.496 58.200 0.209 0.000 0.905 308 S CB 1.819 65.217 63.200 0.331 0.000 1.081 308 S HN -0.079 nan 8.310 nan 0.000 0.477 309 T N 4.408 119.093 114.554 0.217 0.000 2.747 309 T HA 0.595 4.945 4.350 -0.000 0.000 0.301 309 T C -0.940 173.939 174.700 0.299 0.000 0.952 309 T CA -0.285 61.906 62.100 0.153 0.000 0.983 309 T CB -0.611 68.333 68.868 0.127 0.000 0.930 309 T HN 0.663 nan 8.240 nan 0.000 0.494 310 W N 2.490 123.844 121.300 0.091 0.000 3.064 310 W HA 0.570 5.230 4.660 -0.000 0.000 0.328 310 W C -1.573 175.015 176.519 0.114 0.000 1.210 310 W CA -1.022 56.385 57.345 0.104 0.000 1.178 310 W CB 0.093 29.608 29.460 0.092 0.000 1.416 310 W HN 0.653 nan 8.180 nan 0.000 0.568 311 S N 0.319 116.265 115.700 0.410 0.000 2.611 311 S HA 0.826 5.296 4.470 -0.000 0.000 0.268 311 S C -1.329 173.599 174.600 0.546 0.000 1.156 311 S CA -0.803 57.532 58.200 0.225 0.000 0.817 311 S CB 2.333 65.589 63.200 0.094 0.000 1.122 311 S HN 1.254 nan 8.310 nan 0.000 0.466 312 W N -0.171 121.359 121.300 0.384 0.000 3.075 312 W HA 0.822 5.481 4.660 -0.000 0.000 0.334 312 W C -2.383 174.358 176.519 0.369 0.000 1.243 312 W CA -1.306 56.310 57.345 0.451 0.000 1.170 312 W CB 0.499 30.186 29.460 0.378 0.000 1.452 312 W HN 0.759 nan 8.180 nan 0.000 0.572 313 I N 3.002 123.966 120.570 0.657 0.000 2.692 313 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 313 I C -0.410 176.069 176.117 0.605 0.000 1.200 313 I CA -1.129 60.385 61.300 0.358 0.000 1.036 313 I CB 2.551 40.451 38.000 -0.166 0.000 1.258 313 I HN 0.477 nan 8.210 nan 0.000 0.421 314 I N 1.046 121.945 120.570 0.548 0.000 2.828 314 I HA 0.910 5.080 4.170 -0.000 0.000 0.302 314 I C -0.017 176.279 176.117 0.299 0.000 1.101 314 I CA -0.482 61.057 61.300 0.397 0.000 1.031 314 I CB 2.144 40.312 38.000 0.279 0.000 1.231 314 I HN 0.578 nan 8.210 nan 0.000 0.427 315 G N 1.786 110.617 108.800 0.052 0.000 2.945 315 G HA2 0.615 4.575 3.960 -0.000 0.000 0.156 315 G HA3 0.615 4.575 3.960 -0.000 0.000 0.156 315 G C -0.891 173.965 174.900 -0.074 0.000 1.375 315 G CA -0.469 44.662 45.100 0.051 0.000 1.039 315 G HN 0.765 nan 8.290 nan 0.000 0.586 316 S N -2.271 113.318 115.700 -0.185 0.000 2.533 316 S HA 0.475 4.945 4.470 -0.000 0.000 0.271 316 S C 0.365 174.813 174.600 -0.254 0.000 1.143 316 S CA -0.145 57.790 58.200 -0.442 0.000 0.891 316 S CB 1.665 64.350 63.200 -0.858 0.000 1.105 316 S HN 0.353 nan 8.310 nan 0.000 0.468 317 S N 2.248 117.695 115.700 -0.423 0.000 2.528 317 S HA 0.157 4.627 4.470 -0.000 0.000 0.219 317 S C 0.091 174.477 174.600 -0.358 0.000 0.985 317 S CA 0.158 58.166 58.200 -0.319 0.000 0.914 317 S CB -0.196 62.803 63.200 -0.336 0.000 0.776 317 S HN 0.746 nan 8.310 nan 0.000 0.526 318 H N 2.625 121.558 119.070 -0.228 0.000 2.489 318 H HA 0.453 5.009 4.556 -0.000 0.000 0.322 318 H C -0.266 174.928 175.328 -0.224 0.000 1.091 318 H CA -0.482 55.419 56.048 -0.245 0.000 1.291 318 H CB 0.352 29.919 29.762 -0.326 0.000 1.436 318 H HN 0.153 nan 8.280 nan 0.000 0.480 319 N N 2.159 120.818 118.700 -0.068 0.000 2.354 319 N HA 0.097 4.837 4.740 -0.000 0.000 0.287 319 N C -0.860 174.737 175.510 0.146 0.000 1.016 319 N CA -0.475 52.531 53.050 -0.073 0.000 0.871 319 N CB 2.421 40.683 38.487 -0.374 0.000 1.299 319 N HN 0.581 nan 8.380 nan 0.000 0.482 320 H N 2.262 121.380 119.070 0.080 0.000 2.489 320 H HA 0.130 4.686 4.556 -0.000 0.000 0.343 320 H C 0.557 175.982 175.328 0.162 0.000 1.086 320 H CA -0.699 55.418 56.048 0.114 0.000 1.198 320 H CB 1.076 30.888 29.762 0.083 0.000 1.490 320 H HN 0.585 nan 8.280 nan 0.000 0.504 321 F N 3.166 123.265 119.950 0.248 0.000 2.269 321 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 321 F C 1.786 177.694 175.800 0.181 0.000 1.082 321 F CA 1.299 59.319 58.000 0.033 0.000 1.360 321 F CB -0.604 38.185 39.000 -0.350 0.000 1.041 321 F HN 0.527 nan 8.300 nan 0.000 0.512 322 G N -0.723 107.585 108.800 -0.821 0.000 2.470 322 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 322 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 322 G C 1.105 175.985 174.900 -0.034 0.000 1.121 322 G CA 0.787 45.474 45.100 -0.687 0.000 0.766 322 G HN 0.490 nan 8.290 nan 0.000 0.553 323 Y N 0.580 120.789 120.300 -0.152 0.000 2.510 323 Y HA 0.199 4.749 4.550 -0.000 0.000 0.273 323 Y C 1.419 177.335 175.900 0.027 0.000 1.119 323 Y CA -0.587 57.472 58.100 -0.067 0.000 1.286 323 Y CB -0.013 38.405 38.460 -0.069 0.000 1.061 323 Y HN 0.127 nan 8.280 nan 0.000 0.542 324 Q N 0.947 120.864 119.800 0.194 0.000 2.432 324 Q HA 0.036 4.376 4.340 -0.000 0.000 0.264 324 Q C -0.118 176.050 176.000 0.280 0.000 1.035 324 Q CA 0.356 56.295 55.803 0.226 0.000 0.908 324 Q CB 0.494 29.311 28.738 0.132 0.000 1.280 324 Q HN 0.147 nan 8.270 nan 0.000 0.455 325 N N 1.672 120.554 118.700 0.304 0.000 2.710 325 N HA 0.226 4.966 4.740 -0.000 0.000 0.244 325 N C -2.436 173.237 175.510 0.271 0.000 1.321 325 N CA -1.561 51.641 53.050 0.253 0.000 0.758 325 N CB 1.160 39.743 38.487 0.159 0.000 1.284 325 N HN 0.052 nan 8.380 nan 0.000 0.530 326 P HA -0.007 nan 4.420 nan 0.000 0.222 326 P C 1.182 178.582 177.300 0.168 0.000 1.147 326 P CA 0.522 63.759 63.100 0.229 0.000 0.790 326 P CB 0.147 31.952 31.700 0.176 0.000 0.780 327 F N 0.969 120.932 119.950 0.022 0.000 2.113 327 F HA -0.064 4.462 4.527 -0.000 0.000 0.297 327 F C 2.234 177.985 175.800 -0.081 0.000 1.103 327 F CA 1.420 59.395 58.000 -0.042 0.000 1.248 327 F CB -0.772 38.169 39.000 -0.099 0.000 0.999 327 F HN -0.136 nan 8.300 nan 0.000 0.475 328 A N 0.265 123.054 122.820 -0.051 0.000 1.933 328 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 328 A C 2.362 179.691 177.584 -0.425 0.000 1.175 328 A CA 1.629 53.500 52.037 -0.277 0.000 0.628 328 A CB -1.494 17.395 19.000 -0.184 0.000 0.814 328 A HN 0.475 nan 8.150 nan 0.000 0.444 329 A N -1.506 121.230 122.820 -0.141 0.000 1.933 329 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 329 A C 1.967 179.519 177.584 -0.053 0.000 1.175 329 A CA 1.523 53.592 52.037 0.054 0.000 0.628 329 A CB -0.822 18.413 19.000 0.390 0.000 0.814 329 A HN 0.876 nan 8.150 nan 0.000 0.444 330 W N 0.587 121.697 121.300 -0.317 0.000 2.379 330 W HA -0.141 4.519 4.660 -0.000 0.000 0.307 330 W C 1.932 178.135 176.519 -0.526 0.000 1.200 330 W CA 2.060 59.175 57.345 -0.385 0.000 1.297 330 W CB -0.436 28.743 29.460 -0.469 0.000 1.140 330 W HN 0.086 nan 8.180 nan 0.000 0.507 331 V N 1.516 120.944 119.914 -0.810 0.000 2.255 331 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 331 V C 2.342 177.995 176.094 -0.736 0.000 1.051 331 V CA 2.274 63.933 62.300 -1.068 0.000 1.018 331 V CB -1.134 30.007 31.823 -1.137 0.000 0.641 331 V HN 0.238 nan 8.190 nan 0.000 0.445 332 L N 0.645 121.505 121.223 -0.605 0.000 2.362 332 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 332 L C 2.324 179.040 176.870 -0.256 0.000 1.134 332 L CA 1.493 56.065 54.840 -0.448 0.000 0.807 332 L CB -0.442 41.123 42.059 -0.824 0.000 0.927 332 L HN 0.548 nan 8.230 nan 0.000 0.447 333 S N -2.913 112.632 115.700 -0.258 0.000 2.502 333 S HA -0.012 4.458 4.470 -0.000 0.000 0.215 333 S C 1.627 176.078 174.600 -0.250 0.000 1.009 333 S CA 0.446 58.565 58.200 -0.136 0.000 0.908 333 S CB 0.075 63.264 63.200 -0.017 0.000 0.801 333 S HN 0.458 nan 8.310 nan 0.000 0.505 334 T N -2.285 111.983 114.554 -0.477 0.000 2.964 334 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 334 T C 0.177 174.594 174.700 -0.472 0.000 0.982 334 T CA -0.104 61.694 62.100 -0.503 0.000 0.959 334 T CB -0.297 68.141 68.868 -0.716 0.000 1.141 334 T HN 0.238 nan 8.240 nan 0.000 0.494 335 D N 1.431 121.503 120.400 -0.546 0.000 2.317 335 D HA 0.455 5.095 4.640 -0.000 0.000 0.252 335 D C 1.362 177.579 176.300 -0.138 0.000 1.174 335 D CA 0.236 54.039 54.000 -0.328 0.000 0.866 335 D CB 1.807 42.424 40.800 -0.305 0.000 1.127 335 D HN 0.305 nan 8.370 nan 0.000 0.467 336 A N 4.986 127.743 122.820 -0.105 0.000 1.972 336 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 336 A C 1.804 179.348 177.584 -0.067 0.000 1.169 336 A CA 1.044 53.033 52.037 -0.080 0.000 0.635 336 A CB -0.213 18.741 19.000 -0.077 0.000 0.810 336 A HN 0.697 nan 8.150 nan 0.000 0.446 337 N N -1.180 117.498 118.700 -0.038 0.000 2.309 337 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 337 N C 0.058 175.408 175.510 -0.268 0.000 1.018 337 N CA 1.068 54.040 53.050 -0.131 0.000 0.876 337 N CB -0.161 38.257 38.487 -0.115 0.000 0.972 337 N HN 0.511 nan 8.380 nan 0.000 0.434 338 F N 1.036 120.892 119.950 -0.156 0.000 2.750 338 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 338 F C 0.710 176.415 175.800 -0.159 0.000 1.138 338 F CA -0.501 57.403 58.000 -0.160 0.000 1.346 338 F CB 0.161 39.044 39.000 -0.195 0.000 0.965 338 F HN -0.306 nan 8.300 nan 0.000 0.514 339 K N 2.497 122.882 120.400 -0.025 0.000 2.349 339 K HA 0.239 4.558 4.320 -0.000 0.000 0.289 339 K C -2.492 174.096 176.600 -0.019 0.000 1.064 339 K CA -1.701 54.566 56.287 -0.033 0.000 0.947 339 K CB 0.575 33.042 32.500 -0.054 0.000 1.007 339 K HN -0.059 nan 8.250 nan 0.000 0.478 340 P HA 0.010 nan 4.420 nan 0.000 0.268 340 P C -0.094 177.213 177.300 0.011 0.000 1.205 340 P CA -0.160 62.976 63.100 0.059 0.000 0.771 340 P CB 0.757 32.533 31.700 0.126 0.000 0.858 341 K N 0.866 121.261 120.400 -0.008 0.000 2.147 341 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 341 K C 1.041 177.538 176.600 -0.171 0.000 1.049 341 K CA 1.036 57.240 56.287 -0.139 0.000 0.936 341 K CB -0.345 31.971 32.500 -0.308 0.000 0.722 341 K HN 0.658 nan 8.250 nan 0.000 0.446 342 S N 0.627 116.244 115.700 -0.139 0.000 2.572 342 S HA -0.046 4.424 4.470 -0.000 0.000 0.267 342 S C 1.397 175.959 174.600 -0.063 0.000 1.361 342 S CA 0.073 58.201 58.200 -0.119 0.000 1.009 342 S CB 1.351 64.509 63.200 -0.070 0.000 0.888 342 S HN 0.302 nan 8.310 nan 0.000 0.553 343 S N 1.354 117.022 115.700 -0.053 0.000 2.368 343 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 343 S C 1.155 175.755 174.600 -0.001 0.000 1.030 343 S CA 1.181 59.364 58.200 -0.028 0.000 0.999 343 S CB -0.926 62.261 63.200 -0.023 0.000 0.844 343 S HN 0.840 nan 8.310 nan 0.000 0.459 344 N N 0.959 119.676 118.700 0.028 0.000 2.230 344 N HA 0.194 4.933 4.740 -0.000 0.000 0.202 344 N C 1.615 177.175 175.510 0.084 0.000 1.119 344 N CA 0.381 53.463 53.050 0.053 0.000 0.851 344 N CB 0.171 38.719 38.487 0.102 0.000 0.990 344 N HN 0.563 nan 8.380 nan 0.000 0.497 345 G N 1.873 110.727 108.800 0.089 0.000 2.586 345 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 345 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 345 G C 1.605 176.672 174.900 0.279 0.000 1.216 345 G CA 1.223 46.428 45.100 0.175 0.000 0.786 345 G HN 0.336 nan 8.290 nan 0.000 0.583 346 A N 0.900 123.822 122.820 0.171 0.000 1.902 346 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 346 A C 2.774 180.438 177.584 0.134 0.000 1.181 346 A CA 2.931 55.055 52.037 0.146 0.000 0.623 346 A CB -0.826 18.194 19.000 0.033 0.000 0.818 346 A HN 0.890 nan 8.150 nan 0.000 0.443 347 S N -0.176 115.563 115.700 0.066 0.000 2.402 347 S HA -0.153 4.316 4.470 -0.000 0.000 0.229 347 S C 1.361 175.958 174.600 -0.004 0.000 1.021 347 S CA 1.366 59.571 58.200 0.007 0.000 0.974 347 S CB -0.424 62.752 63.200 -0.039 0.000 0.800 347 S HN 0.489 nan 8.310 nan 0.000 0.484 348 D N 0.667 121.104 120.400 0.062 0.000 2.149 348 D HA 0.010 4.649 4.640 -0.000 0.000 0.201 348 D C 1.277 177.610 176.300 0.055 0.000 0.972 348 D CA 0.771 54.819 54.000 0.080 0.000 0.835 348 D CB -0.383 40.542 40.800 0.210 0.000 0.966 348 D HN 0.611 nan 8.370 nan 0.000 0.476 349 W N 1.378 122.778 121.300 0.167 0.000 2.467 349 W HA 0.036 4.696 4.660 -0.000 0.000 0.275 349 W C 2.400 178.917 176.519 -0.004 0.000 1.239 349 W CA 0.819 58.249 57.345 0.141 0.000 1.266 349 W CB 0.016 29.543 29.460 0.111 0.000 1.112 349 W HN -0.073 nan 8.180 nan 0.000 0.576 350 A N 0.254 123.162 122.820 0.147 0.000 1.929 350 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 350 A C 1.858 179.397 177.584 -0.074 0.000 1.176 350 A CA 1.325 53.380 52.037 0.031 0.000 0.628 350 A CB -0.423 18.569 19.000 -0.013 0.000 0.816 350 A HN 0.237 nan 8.150 nan 0.000 0.444 351 K N -0.512 119.762 120.400 -0.210 0.000 2.103 351 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 351 K C 2.368 178.707 176.600 -0.435 0.000 1.052 351 K CA 1.209 57.222 56.287 -0.457 0.000 0.945 351 K CB -0.174 31.774 32.500 -0.919 0.000 0.722 351 K HN 0.409 nan 8.250 nan 0.000 0.443 352 S N 1.215 116.706 115.700 -0.349 0.000 2.368 352 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 352 S C 1.899 176.468 174.600 -0.051 0.000 1.030 352 S CA 0.814 58.822 58.200 -0.320 0.000 0.999 352 S CB -0.203 62.697 63.200 -0.500 0.000 0.844 352 S HN 0.216 nan 8.310 nan 0.000 0.459 353 L N 2.268 123.532 121.223 0.068 0.000 2.013 353 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 353 L C 1.749 178.675 176.870 0.092 0.000 1.073 353 L CA 2.318 57.234 54.840 0.127 0.000 0.753 353 L CB -1.116 41.028 42.059 0.141 0.000 0.890 353 L HN 0.211 nan 8.230 nan 0.000 0.432 354 D N -0.854 119.566 120.400 0.032 0.000 2.097 354 D HA -0.192 4.447 4.640 -0.000 0.000 0.195 354 D C 2.322 178.669 176.300 0.078 0.000 0.989 354 D CA 1.156 55.186 54.000 0.049 0.000 0.827 354 D CB -0.149 40.650 40.800 -0.002 0.000 0.966 354 D HN 0.178 nan 8.370 nan 0.000 0.456 355 R N 1.020 121.518 120.500 -0.004 0.000 2.092 355 R HA -0.047 4.292 4.340 -0.000 0.000 0.231 355 R C 2.091 178.487 176.300 0.160 0.000 1.119 355 R CA 1.310 57.429 56.100 0.032 0.000 0.970 355 R CB -0.362 29.859 30.300 -0.131 0.000 0.864 355 R HN 0.256 nan 8.270 nan 0.000 0.440 356 Q N -0.324 119.559 119.800 0.138 0.000 2.079 356 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 356 Q C 2.120 178.362 176.000 0.402 0.000 0.974 356 Q CA 1.619 57.571 55.803 0.248 0.000 0.840 356 Q CB -0.133 28.775 28.738 0.284 0.000 0.898 356 Q HN 0.341 nan 8.270 nan 0.000 0.430 357 L N 0.596 122.003 121.223 0.306 0.000 2.131 357 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 357 L C 2.144 179.149 176.870 0.224 0.000 1.092 357 L CA 1.104 56.099 54.840 0.259 0.000 0.759 357 L CB -0.313 41.838 42.059 0.153 0.000 0.903 357 L HN 0.266 nan 8.230 nan 0.000 0.435 358 E N -0.528 119.811 120.200 0.232 0.000 2.106 358 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 358 E C 2.025 178.569 176.600 -0.093 0.000 0.984 358 E CA 1.007 57.489 56.400 0.135 0.000 0.806 358 E CB -0.089 29.840 29.700 0.382 0.000 0.750 358 E HN 0.306 nan 8.360 nan 0.000 0.458 359 F N 0.685 120.529 119.950 -0.176 0.000 2.102 359 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 359 F C 1.832 177.472 175.800 -0.266 0.000 1.105 359 F CA 1.437 59.101 58.000 -0.559 0.000 1.239 359 F CB -0.567 38.140 39.000 -0.487 0.000 0.991 359 F HN 0.008 nan 8.300 nan 0.000 0.474 360 Y N -0.122 120.100 120.300 -0.129 0.000 2.128 360 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 360 Y C 2.742 178.460 175.900 -0.303 0.000 1.154 360 Y CA 1.982 59.954 58.100 -0.212 0.000 1.149 360 Y CB -0.876 37.536 38.460 -0.081 0.000 0.976 360 Y HN 0.110 nan 8.280 nan 0.000 0.505 361 Q N -0.493 119.264 119.800 -0.072 0.000 2.084 361 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 361 Q C 1.980 177.876 176.000 -0.174 0.000 0.978 361 Q CA 1.960 57.641 55.803 -0.205 0.000 0.844 361 Q CB -0.776 27.916 28.738 -0.075 0.000 0.898 361 Q HN 0.599 nan 8.270 nan 0.000 0.426 362 W N 0.025 121.038 121.300 -0.478 0.000 2.363 362 W HA -0.090 4.569 4.660 -0.000 0.000 0.296 362 W C 0.928 177.309 176.519 -0.231 0.000 1.212 362 W CA 1.333 58.501 57.345 -0.296 0.000 1.260 362 W CB -0.153 28.999 29.460 -0.513 0.000 1.131 362 W HN 0.201 nan 8.180 nan 0.000 0.530 363 L N 0.591 121.490 121.223 -0.539 0.000 2.558 363 L HA 0.065 4.405 4.340 -0.000 0.000 0.225 363 L C 1.285 177.846 176.870 -0.515 0.000 1.128 363 L CA 0.099 54.487 54.840 -0.754 0.000 0.868 363 L CB -0.712 40.828 42.059 -0.864 0.000 1.006 363 L HN -0.123 nan 8.230 nan 0.000 0.454 364 Q N 1.610 121.214 119.800 -0.328 0.000 2.281 364 Q HA 0.086 4.425 4.340 -0.000 0.000 0.267 364 Q C 0.478 176.443 176.000 -0.059 0.000 1.053 364 Q CA -0.275 55.404 55.803 -0.206 0.000 0.905 364 Q CB 0.804 29.386 28.738 -0.261 0.000 1.195 364 Q HN 0.363 nan 8.270 nan 0.000 0.398 365 S N 2.965 118.615 115.700 -0.083 0.000 2.617 365 S HA 0.286 4.756 4.470 -0.000 0.000 0.259 365 S C 1.177 175.753 174.600 -0.039 0.000 1.301 365 S CA -0.238 57.921 58.200 -0.068 0.000 0.984 365 S CB 1.051 64.246 63.200 -0.009 0.000 0.954 365 S HN 0.770 nan 8.310 nan 0.000 0.572 366 A N 0.720 123.466 122.820 -0.122 0.000 1.917 366 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 366 A C 2.013 179.599 177.584 0.002 0.000 1.182 366 A CA 2.020 54.015 52.037 -0.070 0.000 0.633 366 A CB -1.230 17.684 19.000 -0.142 0.000 0.819 366 A HN 0.888 nan 8.150 nan 0.000 0.448 367 E N -2.038 118.136 120.200 -0.044 0.000 2.112 367 E HA 0.267 4.617 4.350 -0.000 0.000 0.190 367 E C 1.528 178.055 176.600 -0.122 0.000 0.979 367 E CA 1.224 57.589 56.400 -0.059 0.000 0.814 367 E CB -0.113 29.507 29.700 -0.134 0.000 0.762 367 E HN 0.749 nan 8.360 nan 0.000 0.460 368 G N -0.773 107.886 108.800 -0.234 0.000 2.813 368 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.194 368 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.194 368 G C 0.387 175.143 174.900 -0.241 0.000 1.010 368 G CA -0.271 44.745 45.100 -0.140 0.000 0.771 368 G HN 0.483 nan 8.290 nan 0.000 0.485 369 A N 1.569 123.924 122.820 -0.776 0.000 2.445 369 A HA 0.589 4.909 4.320 -0.000 0.000 0.242 369 A C 0.517 178.043 177.584 -0.097 0.000 1.075 369 A CA 0.161 51.843 52.037 -0.592 0.000 0.777 369 A CB 0.120 18.500 19.000 -1.032 0.000 1.013 369 A HN 0.567 nan 8.150 nan 0.000 0.493 370 I N 1.584 122.060 120.570 -0.157 0.000 2.342 370 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 370 I C 1.016 176.615 176.117 -0.863 0.000 1.010 370 I CA -0.149 60.765 61.300 -0.644 0.000 1.308 370 I CB 0.172 37.407 38.000 -1.275 0.000 1.400 370 I HN 0.721 nan 8.210 nan 0.000 0.488 371 A N 4.962 127.205 122.820 -0.961 0.000 2.280 371 A HA 0.586 4.906 4.320 -0.000 0.000 0.268 371 A C 1.432 178.474 177.584 -0.903 0.000 1.111 371 A CA 0.255 51.484 52.037 -1.347 0.000 0.814 371 A CB -0.274 18.138 19.000 -0.979 0.000 1.093 371 A HN 0.889 nan 8.150 nan 0.000 0.498 372 G N -0.663 107.638 108.800 -0.831 0.000 2.806 372 G HA2 0.291 4.251 3.960 -0.000 0.000 0.214 372 G HA3 0.291 4.251 3.960 -0.000 0.000 0.214 372 G C 0.890 175.468 174.900 -0.538 0.000 1.331 372 G CA 1.779 46.478 45.100 -0.668 0.000 0.807 372 G HN 2.081 nan 8.290 nan 0.000 0.644 373 G N -2.269 106.253 108.800 -0.464 0.000 2.452 373 G HA2 0.636 4.596 3.960 -0.000 0.000 0.224 373 G HA3 0.636 4.596 3.960 -0.000 0.000 0.224 373 G C -1.370 173.610 174.900 0.132 0.000 1.208 373 G CA 0.305 45.342 45.100 -0.106 0.000 0.946 373 G HN 1.617 nan 8.290 nan 0.000 0.481 374 A N -1.584 121.457 122.820 0.368 0.000 2.594 374 A HA 0.945 5.265 4.320 -0.000 0.000 0.291 374 A C -0.677 177.015 177.584 0.180 0.000 1.105 374 A CA 0.379 52.633 52.037 0.361 0.000 0.694 374 A CB 1.630 21.008 19.000 0.629 0.000 1.291 374 A HN 1.814 nan 8.150 nan 0.000 0.410 375 T N -0.835 113.846 114.554 0.212 0.000 2.909 375 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 375 T C 0.056 174.886 174.700 0.216 0.000 1.073 375 T CA -0.298 61.907 62.100 0.174 0.000 0.999 375 T CB 1.535 70.528 68.868 0.208 0.000 1.098 375 T HN 0.677 nan 8.240 nan 0.000 0.477 376 N N 1.611 120.401 118.700 0.150 0.000 2.280 376 N HA 0.201 4.941 4.740 -0.000 0.000 0.192 376 N C -0.292 175.382 175.510 0.274 0.000 1.109 376 N CA -0.010 53.172 53.050 0.220 0.000 0.855 376 N CB 0.526 39.140 38.487 0.212 0.000 0.974 376 N HN 0.338 nan 8.380 nan 0.000 0.482 377 S N 0.355 116.135 115.700 0.134 0.000 2.542 377 S HA 0.160 4.630 4.470 -0.000 0.000 0.245 377 S C -1.235 173.413 174.600 0.081 0.000 1.325 377 S CA -0.751 57.422 58.200 -0.045 0.000 1.176 377 S CB -0.298 62.577 63.200 -0.542 0.000 1.045 377 S HN 0.279 nan 8.310 nan 0.000 0.481 378 W N 4.592 125.913 121.300 0.034 0.000 2.322 378 W HA 0.023 4.682 4.660 -0.000 0.000 0.328 378 W C 0.164 176.687 176.519 0.006 0.000 1.395 378 W CA 0.566 57.933 57.345 0.036 0.000 1.267 378 W CB 0.069 29.566 29.460 0.061 0.000 1.259 378 W HN 0.838 nan 8.180 nan 0.000 0.560 379 N N 2.696 121.096 118.700 -0.500 0.000 2.713 379 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 379 N C 0.859 176.269 175.510 -0.166 0.000 1.117 379 N CA 2.005 54.873 53.050 -0.303 0.000 0.770 379 N CB -1.581 36.838 38.487 -0.113 0.000 1.137 379 N HN 0.867 nan 8.380 nan 0.000 0.566 380 G N -0.501 108.223 108.800 -0.128 0.000 2.168 380 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 380 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 380 G C 0.607 175.399 174.900 -0.180 0.000 0.997 380 G CA 0.819 45.851 45.100 -0.113 0.000 0.708 380 G HN 0.599 nan 8.290 nan 0.000 0.520 381 R N -1.506 118.924 120.500 -0.118 0.000 2.592 381 R HA 0.328 4.668 4.340 -0.000 0.000 0.439 381 R C 0.292 176.691 176.300 0.165 0.000 0.995 381 R CA -0.450 55.676 56.100 0.045 0.000 1.141 381 R CB 0.406 30.743 30.300 0.061 0.000 1.495 381 R HN 0.474 nan 8.270 nan 0.000 0.579 382 Y N 0.724 121.141 120.300 0.195 0.000 3.305 382 Y HA -0.316 4.234 4.550 -0.000 0.000 0.212 382 Y C 0.111 176.109 175.900 0.163 0.000 1.248 382 Y CA 0.390 58.594 58.100 0.173 0.000 1.359 382 Y CB -1.842 36.685 38.460 0.111 0.000 1.407 382 Y HN 0.262 nan 8.280 nan 0.000 0.572 383 E N 0.493 120.879 120.200 0.311 0.000 2.351 383 E HA 0.600 4.949 4.350 -0.000 0.000 0.255 383 E C 0.485 177.220 176.600 0.224 0.000 1.188 383 E CA -0.151 56.408 56.400 0.266 0.000 0.940 383 E CB 0.673 30.550 29.700 0.294 0.000 1.094 383 E HN 0.360 nan 8.360 nan 0.000 0.474 384 A N 1.079 123.965 122.820 0.111 0.000 2.488 384 A HA 0.141 4.460 4.320 -0.000 0.000 0.249 384 A C -0.057 177.406 177.584 -0.202 0.000 1.083 384 A CA -0.385 51.650 52.037 -0.003 0.000 0.768 384 A CB 0.186 19.179 19.000 -0.012 0.000 1.017 384 A HN 0.322 nan 8.150 nan 0.000 0.496 385 V N 6.601 126.330 119.914 -0.309 0.000 2.446 385 V HA 0.153 4.273 4.120 -0.000 0.000 0.276 385 V C -1.245 174.529 176.094 -0.533 0.000 1.030 385 V CA -0.851 61.010 62.300 -0.732 0.000 1.033 385 V CB 0.343 31.884 31.823 -0.471 0.000 0.993 385 V HN 0.936 nan 8.190 nan 0.000 0.477 386 P HA 0.060 nan 4.420 nan 0.000 0.271 386 P C 0.955 178.146 177.300 -0.182 0.000 1.238 386 P CA 0.457 63.390 63.100 -0.278 0.000 0.794 386 P CB 0.362 31.953 31.700 -0.182 0.000 0.959 387 S N 1.001 116.647 115.700 -0.089 0.000 3.209 387 S HA -0.269 4.201 4.470 -0.000 0.000 0.538 387 S C 1.302 175.878 174.600 -0.041 0.000 0.915 387 S CA 1.473 59.645 58.200 -0.046 0.000 3.391 387 S CB -2.183 61.008 63.200 -0.016 0.000 2.357 387 S HN 0.892 nan 8.310 nan 0.000 0.541 388 G N 1.422 110.213 108.800 -0.016 0.000 4.420 388 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 388 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 388 G C -0.306 174.606 174.900 0.020 0.000 1.343 388 G CA -0.132 44.969 45.100 0.002 0.000 1.272 388 G HN 0.695 nan 8.290 nan 0.000 0.610 389 T N 1.736 116.287 114.554 -0.004 0.000 2.814 389 T HA 0.342 4.692 4.350 -0.000 0.000 0.297 389 T C 1.061 175.827 174.700 0.109 0.000 0.956 389 T CA -0.091 62.035 62.100 0.043 0.000 1.123 389 T CB 0.964 69.775 68.868 -0.094 0.000 0.902 389 T HN 0.524 nan 8.240 nan 0.000 0.528 390 S N 3.251 119.067 115.700 0.194 0.000 2.585 390 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 390 S C 0.398 175.260 174.600 0.436 0.000 1.339 390 S CA -0.847 57.523 58.200 0.282 0.000 1.028 390 S CB 0.509 63.886 63.200 0.295 0.000 0.906 390 S HN 0.813 nan 8.310 nan 0.000 0.528 391 T N -0.995 113.777 114.554 0.363 0.000 2.916 391 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 391 T C -1.140 173.548 174.700 -0.019 0.000 1.064 391 T CA -0.828 61.425 62.100 0.255 0.000 1.011 391 T CB 1.272 70.211 68.868 0.118 0.000 1.152 391 T HN 0.747 nan 8.240 nan 0.000 0.510 392 F N 2.238 121.941 119.950 -0.411 0.000 2.716 392 F HA 0.465 4.992 4.527 -0.000 0.000 0.354 392 F C -0.928 174.812 175.800 -0.100 0.000 1.168 392 F CA -1.164 56.426 58.000 -0.683 0.000 1.045 392 F CB 0.507 38.675 39.000 -1.387 0.000 1.311 392 F HN 0.801 nan 8.300 nan 0.000 0.477 393 Y N 4.102 124.128 120.300 -0.457 0.000 3.389 393 Y HA -0.163 4.387 4.550 -0.000 0.000 0.213 393 Y C 1.432 177.269 175.900 -0.105 0.000 1.272 393 Y CA 1.171 59.088 58.100 -0.306 0.000 1.444 393 Y CB -1.244 36.965 38.460 -0.419 0.000 1.445 393 Y HN 1.166 nan 8.280 nan 0.000 0.583 394 G N -1.341 107.463 108.800 0.007 0.000 2.205 394 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 394 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 394 G C 0.266 175.239 174.900 0.122 0.000 0.980 394 G CA 0.222 45.358 45.100 0.059 0.000 0.632 394 G HN 0.404 nan 8.290 nan 0.000 0.533 395 M N 1.535 121.236 119.600 0.169 0.000 2.188 395 M HA 0.503 4.983 4.480 -0.000 0.000 0.357 395 M C 1.056 177.546 176.300 0.317 0.000 1.204 395 M CA 0.124 55.572 55.300 0.247 0.000 1.095 395 M CB 1.411 34.171 32.600 0.266 0.000 1.604 395 M HN 0.216 nan 8.290 nan 0.000 0.464 396 G N 2.043 111.066 108.800 0.371 0.000 2.432 396 G HA2 0.160 4.120 3.960 -0.000 0.000 0.257 396 G HA3 0.160 4.120 3.960 -0.000 0.000 0.257 396 G C -1.064 174.211 174.900 0.624 0.000 1.238 396 G CA -0.295 45.076 45.100 0.451 0.000 0.838 396 G HN 0.704 nan 8.290 nan 0.000 0.547 397 Y N 2.605 123.220 120.300 0.524 0.000 2.511 397 Y HA 0.359 4.909 4.550 -0.000 0.000 0.332 397 Y C 0.240 176.306 175.900 0.277 0.000 1.177 397 Y CA -0.320 58.023 58.100 0.405 0.000 1.422 397 Y CB 0.914 39.497 38.460 0.205 0.000 1.271 397 Y HN 0.526 nan 8.280 nan 0.000 0.550 398 V N 3.874 123.361 119.914 -0.712 0.000 2.577 398 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 398 V C 0.470 175.879 176.094 -1.142 0.000 1.042 398 V CA -0.732 61.137 62.300 -0.719 0.000 0.872 398 V CB 1.667 33.211 31.823 -0.465 0.000 0.998 398 V HN 0.964 nan 8.190 nan 0.000 0.423 399 E N 3.315 122.986 120.200 -0.882 0.000 2.106 399 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 399 E C 0.268 176.583 176.600 -0.477 0.000 0.984 399 E CA 1.123 57.146 56.400 -0.628 0.000 0.806 399 E CB 0.261 29.837 29.700 -0.207 0.000 0.750 399 E HN 0.829 nan 8.360 nan 0.000 0.458 400 N N 1.389 119.869 118.700 -0.367 0.000 2.762 400 N HA 0.246 4.986 4.740 -0.000 0.000 0.252 400 N C -2.768 172.529 175.510 -0.354 0.000 1.269 400 N CA -1.229 51.665 53.050 -0.260 0.000 0.799 400 N CB 1.748 40.171 38.487 -0.107 0.000 1.173 400 N HN 0.009 nan 8.380 nan 0.000 0.516 401 P HA -0.014 nan 4.420 nan 0.000 0.264 401 P C 1.057 177.912 177.300 -0.742 0.000 1.183 401 P CA 0.096 62.888 63.100 -0.513 0.000 0.763 401 P CB 0.954 32.433 31.700 -0.369 0.000 0.807 402 V N 0.859 120.190 119.914 -0.973 0.000 0.489 402 V HA -0.329 3.790 4.120 -0.000 0.000 0.092 402 V C 0.381 175.803 176.094 -1.121 0.000 2.367 402 V CA 1.579 63.102 62.300 -1.296 0.000 3.630 402 V CB -2.404 28.147 31.823 -2.119 0.000 0.914 402 V HN 0.537 nan 8.190 nan 0.000 0.957 403 Y N -1.210 118.744 120.300 -0.578 0.000 2.429 403 Y HA 0.748 5.298 4.550 -0.000 0.000 0.342 403 Y C 0.471 176.244 175.900 -0.211 0.000 1.004 403 Y CA -0.216 57.673 58.100 -0.352 0.000 1.075 403 Y CB 1.920 40.189 38.460 -0.318 0.000 1.214 403 Y HN 0.166 nan 8.280 nan 0.000 0.455 404 A N 0.977 123.832 122.820 0.058 0.000 2.508 404 A HA 0.158 4.478 4.320 -0.000 0.000 0.250 404 A C -0.250 177.374 177.584 0.067 0.000 1.208 404 A CA 0.124 52.178 52.037 0.028 0.000 0.960 404 A CB 0.275 19.267 19.000 -0.012 0.000 1.099 404 A HN 0.621 nan 8.150 nan 0.000 0.542 405 D N 1.107 121.557 120.400 0.083 0.000 2.443 405 D HA 0.318 4.958 4.640 -0.000 0.000 0.281 405 D C -2.757 173.597 176.300 0.090 0.000 1.210 405 D CA -1.427 52.627 54.000 0.089 0.000 0.875 405 D CB 1.564 42.421 40.800 0.095 0.000 1.125 405 D HN 0.191 nan 8.370 nan 0.000 0.503 406 P HA 0.388 nan 4.420 nan 0.000 0.281 406 P C 0.474 177.849 177.300 0.125 0.000 1.281 406 P CA -0.483 62.687 63.100 0.116 0.000 0.811 406 P CB 0.793 32.574 31.700 0.134 0.000 1.154 407 G N 0.113 108.993 108.800 0.133 0.000 2.305 407 G HA2 0.130 4.089 3.960 -0.000 0.000 0.243 407 G HA3 0.130 4.089 3.960 -0.000 0.000 0.243 407 G C 1.267 176.285 174.900 0.195 0.000 1.288 407 G CA 0.159 45.338 45.100 0.131 0.000 0.901 407 G HN 0.529 nan 8.290 nan 0.000 0.516 408 S N 1.197 117.001 115.700 0.174 0.000 2.442 408 S HA -0.144 4.325 4.470 -0.000 0.000 0.236 408 S C 1.387 176.283 174.600 0.492 0.000 1.007 408 S CA 1.222 59.600 58.200 0.296 0.000 0.965 408 S CB -0.077 63.246 63.200 0.205 0.000 0.773 408 S HN 0.685 nan 8.310 nan 0.000 0.504 409 N N 0.928 119.866 118.700 0.397 0.000 2.321 409 N HA 0.103 4.843 4.740 -0.000 0.000 0.242 409 N C 0.683 176.535 175.510 0.570 0.000 1.141 409 N CA 0.620 53.959 53.050 0.483 0.000 0.864 409 N CB 0.310 38.902 38.487 0.175 0.000 1.100 409 N HN 0.675 nan 8.380 nan 0.000 0.510 410 T N -3.249 111.589 114.554 0.473 0.000 3.022 410 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 410 T C 0.106 175.073 174.700 0.447 0.000 1.060 410 T CA -0.446 61.907 62.100 0.422 0.000 1.013 410 T CB -0.064 68.986 68.868 0.302 0.000 0.982 410 T HN 0.191 nan 8.240 nan 0.000 0.508 411 W N 1.988 123.451 121.300 0.271 0.000 2.322 411 W HA 0.526 5.185 4.660 -0.000 0.000 0.307 411 W C 0.552 177.244 176.519 0.288 0.000 1.220 411 W CA -3.090 54.394 57.345 0.232 0.000 1.210 411 W CB 0.545 30.098 29.460 0.154 0.000 1.223 411 W HN 0.085 nan 8.180 nan 0.000 0.511 412 F N 4.839 124.683 119.950 -0.177 0.000 2.269 412 F HA 0.025 4.552 4.527 -0.000 0.000 0.301 412 F C 1.941 177.416 175.800 -0.542 0.000 1.082 412 F CA 2.200 60.086 58.000 -0.190 0.000 1.360 412 F CB -0.539 38.398 39.000 -0.105 0.000 1.041 412 F HN 0.493 nan 8.300 nan 0.000 0.512 413 G N 0.813 108.535 108.800 -1.796 0.000 2.475 413 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 413 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 413 G C 1.577 175.630 174.900 -1.411 0.000 1.125 413 G CA 1.128 44.852 45.100 -2.293 0.000 0.755 413 G HN 0.292 nan 8.290 nan 0.000 0.565 414 M N 0.201 119.326 119.600 -0.792 0.000 2.159 414 M HA -0.063 4.416 4.480 -0.000 0.000 0.263 414 M C 2.684 178.985 176.300 0.001 0.000 1.063 414 M CA 0.979 56.156 55.300 -0.204 0.000 1.110 414 M CB -1.012 31.626 32.600 0.062 0.000 1.374 414 M HN 0.232 nan 8.290 nan 0.000 0.411 415 Q N 0.124 119.962 119.800 0.063 0.000 2.030 415 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 415 Q C 2.303 178.378 176.000 0.126 0.000 0.986 415 Q CA 2.113 58.096 55.803 0.300 0.000 0.843 415 Q CB -1.201 27.694 28.738 0.262 0.000 0.904 415 Q HN 0.615 nan 8.270 nan 0.000 0.420 416 V N -2.923 116.933 119.914 -0.097 0.000 2.379 416 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 416 V C 2.030 178.270 176.094 0.244 0.000 1.044 416 V CA 1.248 63.606 62.300 0.097 0.000 1.036 416 V CB -1.114 30.793 31.823 0.139 0.000 0.664 416 V HN 0.167 nan 8.190 nan 0.000 0.453 417 W N 1.038 122.334 121.300 -0.006 0.000 2.335 417 W HA -0.078 4.582 4.660 -0.000 0.000 0.311 417 W C 3.206 179.751 176.519 0.043 0.000 1.213 417 W CA 1.734 59.113 57.345 0.055 0.000 1.274 417 W CB -1.293 28.173 29.460 0.009 0.000 1.148 417 W HN 0.357 nan 8.180 nan 0.000 0.498 418 S N -0.871 114.987 115.700 0.263 0.000 2.362 418 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 418 S C 1.899 176.612 174.600 0.189 0.000 1.032 418 S CA 1.160 59.504 58.200 0.240 0.000 0.973 418 S CB -0.297 63.041 63.200 0.230 0.000 0.849 418 S HN -0.092 nan 8.310 nan 0.000 0.465 419 M N 1.553 121.160 119.600 0.012 0.000 2.374 419 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 419 M C 2.098 178.291 176.300 -0.179 0.000 1.067 419 M CA 0.934 56.052 55.300 -0.304 0.000 1.103 419 M CB -1.252 30.732 32.600 -1.028 0.000 1.402 419 M HN 0.420 nan 8.290 nan 0.000 0.444 420 Q N 1.156 120.952 119.800 -0.006 0.000 2.124 420 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 420 Q C 1.908 177.911 176.000 0.006 0.000 0.977 420 Q CA 1.552 57.410 55.803 0.090 0.000 0.850 420 Q CB -0.064 28.817 28.738 0.239 0.000 0.901 420 Q HN 0.484 nan 8.270 nan 0.000 0.429 421 R N -0.677 119.829 120.500 0.009 0.000 2.092 421 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 421 R C 2.441 178.737 176.300 -0.007 0.000 1.119 421 R CA 1.271 57.366 56.100 -0.009 0.000 0.970 421 R CB -0.223 30.124 30.300 0.078 0.000 0.864 421 R HN 0.068 nan 8.270 nan 0.000 0.440 422 V N 1.060 120.935 119.914 -0.065 0.000 2.427 422 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 422 V C 2.395 178.488 176.094 -0.001 0.000 1.051 422 V CA 1.909 64.135 62.300 -0.123 0.000 1.048 422 V CB -0.661 30.955 31.823 -0.345 0.000 0.666 422 V HN 0.400 nan 8.190 nan 0.000 0.456 423 A N -0.446 122.386 122.820 0.020 0.000 1.930 423 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 423 A C 2.207 179.845 177.584 0.089 0.000 1.175 423 A CA 1.717 53.862 52.037 0.179 0.000 0.627 423 A CB -0.415 18.726 19.000 0.235 0.000 0.815 423 A HN 0.595 nan 8.150 nan 0.000 0.443 424 E N -0.807 119.257 120.200 -0.226 0.000 2.077 424 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 424 E C 1.962 178.561 176.600 -0.003 0.000 0.989 424 E CA 1.210 57.322 56.400 -0.480 0.000 0.800 424 E CB -0.235 28.911 29.700 -0.922 0.000 0.746 424 E HN 0.519 nan 8.360 nan 0.000 0.452 425 L N 0.491 121.794 121.223 0.134 0.000 2.017 425 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 425 L C 2.331 179.208 176.870 0.012 0.000 1.073 425 L CA 1.704 56.600 54.840 0.094 0.000 0.745 425 L CB -0.696 41.392 42.059 0.049 0.000 0.894 425 L HN 0.134 nan 8.230 nan 0.000 0.432 426 Y N -0.940 119.359 120.300 -0.002 0.000 2.181 426 Y HA -0.331 4.218 4.550 -0.000 0.000 0.288 426 Y C 2.513 178.453 175.900 0.067 0.000 1.146 426 Y CA 1.965 60.084 58.100 0.032 0.000 1.164 426 Y CB -1.006 37.520 38.460 0.110 0.000 0.982 426 Y HN 0.438 nan 8.280 nan 0.000 0.515 427 Y N 1.136 121.368 120.300 -0.113 0.000 2.128 427 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 427 Y C 2.177 178.016 175.900 -0.102 0.000 1.154 427 Y CA 2.297 60.321 58.100 -0.126 0.000 1.149 427 Y CB -0.321 38.245 38.460 0.176 0.000 0.976 427 Y HN -0.073 nan 8.280 nan 0.000 0.505 428 K N -0.632 119.694 120.400 -0.122 0.000 2.103 428 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 428 K C 1.985 178.366 176.600 -0.366 0.000 1.052 428 K CA 1.779 57.909 56.287 -0.261 0.000 0.945 428 K CB -0.604 31.734 32.500 -0.271 0.000 0.722 428 K HN 0.603 nan 8.250 nan 0.000 0.443 429 T N -4.684 109.648 114.554 -0.371 0.000 2.959 429 T HA 0.217 4.567 4.350 -0.000 0.000 0.254 429 T C 1.297 175.908 174.700 -0.148 0.000 1.003 429 T CA 0.712 62.647 62.100 -0.276 0.000 0.950 429 T CB 0.589 69.241 68.868 -0.360 0.000 1.090 429 T HN 0.231 nan 8.240 nan 0.000 0.503 430 G N 2.077 110.788 108.800 -0.148 0.000 2.153 430 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 430 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 430 G C -0.200 174.804 174.900 0.173 0.000 0.994 430 G CA 0.224 45.303 45.100 -0.036 0.000 0.698 430 G HN 0.753 nan 8.290 nan 0.000 0.521 431 D N 0.394 120.878 120.400 0.139 0.000 2.581 431 D HA 0.274 4.914 4.640 -0.000 0.000 0.238 431 D C 1.728 178.117 176.300 0.148 0.000 1.145 431 D CA 0.733 54.802 54.000 0.115 0.000 0.866 431 D CB 0.671 41.506 40.800 0.058 0.000 1.151 431 D HN 0.490 nan 8.370 nan 0.000 0.500 432 A N 5.743 128.627 122.820 0.107 0.000 1.940 432 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 432 A C 2.187 179.800 177.584 0.049 0.000 1.176 432 A CA 1.313 53.401 52.037 0.084 0.000 0.631 432 A CB -0.107 18.941 19.000 0.080 0.000 0.814 432 A HN 0.716 nan 8.150 nan 0.000 0.446 433 R N -0.598 119.933 120.500 0.052 0.000 2.075 433 R HA -0.022 4.317 4.340 -0.000 0.000 0.232 433 R C 2.512 178.796 176.300 -0.027 0.000 1.126 433 R CA 1.197 57.319 56.100 0.036 0.000 0.963 433 R CB -0.472 29.867 30.300 0.065 0.000 0.858 433 R HN 0.500 nan 8.270 nan 0.000 0.435 434 A N 1.503 124.303 122.820 -0.034 0.000 1.902 434 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 434 A C 2.069 179.513 177.584 -0.232 0.000 1.181 434 A CA 1.489 53.465 52.037 -0.100 0.000 0.623 434 A CB -0.377 18.630 19.000 0.012 0.000 0.818 434 A HN 0.231 nan 8.150 nan 0.000 0.443 435 K N -0.042 120.176 120.400 -0.303 0.000 2.009 435 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 435 K C 2.052 178.543 176.600 -0.182 0.000 1.049 435 K CA 1.791 57.792 56.287 -0.476 0.000 0.929 435 K CB -0.207 32.134 32.500 -0.265 0.000 0.714 435 K HN 0.431 nan 8.250 nan 0.000 0.440 436 K N 0.521 120.874 120.400 -0.078 0.000 2.063 436 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 436 K C 2.208 178.779 176.600 -0.048 0.000 1.048 436 K CA 1.569 57.844 56.287 -0.020 0.000 0.928 436 K CB -0.180 32.330 32.500 0.018 0.000 0.713 436 K HN 0.171 nan 8.250 nan 0.000 0.442 437 L N 0.709 121.870 121.223 -0.102 0.000 1.994 437 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 437 L C 2.377 179.206 176.870 -0.069 0.000 1.071 437 L CA 1.157 55.924 54.840 -0.121 0.000 0.745 437 L CB -0.371 41.573 42.059 -0.191 0.000 0.892 437 L HN 0.164 nan 8.230 nan 0.000 0.431 438 L N -0.690 120.456 121.223 -0.129 0.000 2.056 438 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 438 L C 2.250 179.012 176.870 -0.181 0.000 1.078 438 L CA 0.942 55.683 54.840 -0.165 0.000 0.749 438 L CB -0.615 41.298 42.059 -0.244 0.000 0.901 438 L HN 0.264 nan 8.230 nan 0.000 0.433 439 D N 0.142 120.518 120.400 -0.040 0.000 2.116 439 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 439 D C 2.126 178.480 176.300 0.090 0.000 0.998 439 D CA 1.379 55.432 54.000 0.088 0.000 0.836 439 D CB -0.015 40.867 40.800 0.137 0.000 0.951 439 D HN 0.222 nan 8.370 nan 0.000 0.449 440 K N -0.878 119.582 120.400 0.100 0.000 2.076 440 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 440 K C 2.159 178.884 176.600 0.208 0.000 1.051 440 K CA 0.615 56.987 56.287 0.141 0.000 0.949 440 K CB -0.154 32.424 32.500 0.130 0.000 0.726 440 K HN 0.148 nan 8.250 nan 0.000 0.443 441 W N 1.166 122.481 121.300 0.025 0.000 2.381 441 W HA -0.146 4.514 4.660 -0.000 0.000 0.301 441 W C 1.901 178.534 176.519 0.190 0.000 1.205 441 W CA 2.174 59.599 57.345 0.134 0.000 1.285 441 W CB -0.287 29.214 29.460 0.069 0.000 1.133 441 W HN 0.159 nan 8.180 nan 0.000 0.521 442 A N 0.426 123.390 122.820 0.241 0.000 1.902 442 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 442 A C 1.919 179.485 177.584 -0.030 0.000 1.181 442 A CA 2.162 54.207 52.037 0.014 0.000 0.623 442 A CB -0.966 17.902 19.000 -0.220 0.000 0.818 442 A HN 0.355 nan 8.150 nan 0.000 0.443 443 K N -1.416 119.016 120.400 0.054 0.000 2.103 443 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 443 K C 1.716 178.338 176.600 0.037 0.000 1.048 443 K CA 1.824 58.151 56.287 0.067 0.000 0.930 443 K CB -0.390 32.175 32.500 0.109 0.000 0.716 443 K HN 0.669 nan 8.250 nan 0.000 0.444 444 W N 0.773 121.991 121.300 -0.136 0.000 2.353 444 W HA -0.185 4.475 4.660 -0.000 0.000 0.319 444 W C 1.663 178.035 176.519 -0.245 0.000 1.207 444 W CA 1.304 58.543 57.345 -0.176 0.000 1.291 444 W CB -0.664 28.674 29.460 -0.203 0.000 1.159 444 W HN 0.139 nan 8.180 nan 0.000 0.478 445 I N 1.996 122.077 120.570 -0.815 0.000 2.394 445 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 445 I C 1.884 177.650 176.117 -0.585 0.000 1.136 445 I CA 1.685 62.330 61.300 -1.091 0.000 1.425 445 I CB -0.894 36.445 38.000 -1.102 0.000 1.079 445 I HN 0.041 nan 8.210 nan 0.000 0.425 446 N N 0.688 119.187 118.700 -0.336 0.000 2.309 446 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 446 N C 1.761 177.168 175.510 -0.171 0.000 1.018 446 N CA 1.296 54.245 53.050 -0.168 0.000 0.876 446 N CB -0.443 38.016 38.487 -0.046 0.000 0.972 446 N HN 0.524 nan 8.380 nan 0.000 0.434 447 G N -0.171 108.494 108.800 -0.225 0.000 2.985 447 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 447 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 447 G C 1.127 175.883 174.900 -0.239 0.000 1.165 447 G CA 0.083 45.077 45.100 -0.178 0.000 0.776 447 G HN 0.149 nan 8.290 nan 0.000 0.541 448 E N -0.013 119.961 120.200 -0.375 0.000 2.498 448 E HA 0.197 4.547 4.350 -0.000 0.000 0.203 448 E C 0.409 176.842 176.600 -0.278 0.000 1.013 448 E CA -0.241 55.953 56.400 -0.344 0.000 0.927 448 E CB 0.803 30.140 29.700 -0.604 0.000 1.012 448 E HN 0.409 nan 8.360 nan 0.000 0.482 449 I N 1.788 122.186 120.570 -0.287 0.000 2.352 449 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 449 I C -0.019 175.886 176.117 -0.353 0.000 1.036 449 I CA -0.281 60.822 61.300 -0.328 0.000 1.336 449 I CB 0.589 38.394 38.000 -0.324 0.000 1.407 449 I HN -0.429 nan 8.210 nan 0.000 0.497 450 K N 6.571 126.735 120.400 -0.393 0.000 2.339 450 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 450 K C -1.163 175.240 176.600 -0.329 0.000 0.986 450 K CA -0.160 55.943 56.287 -0.307 0.000 0.866 450 K CB 1.218 33.549 32.500 -0.282 0.000 1.103 450 K HN 0.268 nan 8.250 nan 0.000 0.441 451 F N 2.145 122.109 119.950 0.023 0.000 2.415 451 F HA 0.370 4.897 4.527 -0.000 0.000 0.348 451 F C 0.629 176.449 175.800 0.033 0.000 1.119 451 F CA -0.824 57.216 58.000 0.067 0.000 1.069 451 F CB 1.163 40.186 39.000 0.039 0.000 1.124 451 F HN 0.404 nan 8.300 nan 0.000 0.472 452 N N 1.455 120.290 118.700 0.225 0.000 2.489 452 N HA 0.324 5.064 4.740 -0.000 0.000 0.284 452 N C 0.738 176.313 175.510 0.109 0.000 1.158 452 N CA -0.166 52.953 53.050 0.115 0.000 0.965 452 N CB 1.655 40.180 38.487 0.064 0.000 1.195 452 N HN 0.703 nan 8.380 nan 0.000 0.506 453 A N 0.522 123.376 122.820 0.057 0.000 2.024 453 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 453 A C 1.076 178.679 177.584 0.033 0.000 1.164 453 A CA 1.626 53.686 52.037 0.038 0.000 0.643 453 A CB -0.374 18.637 19.000 0.017 0.000 0.806 453 A HN 0.757 nan 8.150 nan 0.000 0.451 454 D N -2.318 118.101 120.400 0.032 0.000 2.325 454 D HA 0.285 4.925 4.640 -0.000 0.000 0.225 454 D C 1.133 177.450 176.300 0.029 0.000 1.096 454 D CA 0.845 54.853 54.000 0.015 0.000 0.844 454 D CB -0.490 40.305 40.800 -0.008 0.000 0.925 454 D HN 0.708 nan 8.370 nan 0.000 0.513 455 G N 0.295 109.143 108.800 0.081 0.000 2.217 455 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.246 455 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.246 455 G C 0.620 175.660 174.900 0.235 0.000 0.990 455 G CA 0.543 45.721 45.100 0.129 0.000 0.627 455 G HN 0.773 nan 8.290 nan 0.000 0.522 456 T N -0.692 113.972 114.554 0.183 0.000 2.788 456 T HA 0.751 5.101 4.350 -0.000 0.000 0.280 456 T C 0.054 174.957 174.700 0.338 0.000 0.984 456 T CA 0.325 62.571 62.100 0.244 0.000 0.972 456 T CB 1.727 70.640 68.868 0.075 0.000 1.039 456 T HN 1.651 nan 8.240 nan 0.000 0.530 457 F N -2.119 117.915 119.950 0.140 0.000 2.711 457 F HA 0.752 5.279 4.527 -0.000 0.000 0.313 457 F C -1.337 174.396 175.800 -0.111 0.000 1.141 457 F CA -1.308 56.662 58.000 -0.051 0.000 0.941 457 F CB 1.553 40.460 39.000 -0.155 0.000 1.349 457 F HN 0.663 nan 8.300 nan 0.000 0.464 458 Q N 1.806 121.557 119.800 -0.081 0.000 2.379 458 Q HA 0.762 5.102 4.340 -0.000 0.000 0.278 458 Q C -1.323 174.676 176.000 -0.001 0.000 1.068 458 Q CA -1.021 54.714 55.803 -0.113 0.000 0.816 458 Q CB 3.597 32.261 28.738 -0.123 0.000 1.387 458 Q HN 0.797 nan 8.270 nan 0.000 0.413 459 I N -2.683 117.894 120.570 0.012 0.000 3.174 459 I HA 0.706 4.876 4.170 -0.000 0.000 0.313 459 I C -2.753 173.220 176.117 -0.240 0.000 1.155 459 I CA -3.168 58.059 61.300 -0.122 0.000 0.977 459 I CB 2.136 40.034 38.000 -0.171 0.000 1.248 459 I HN 0.290 nan 8.210 nan 0.000 0.453 460 P HA 0.062 nan 4.420 nan 0.000 0.266 460 P C -0.198 176.790 177.300 -0.521 0.000 1.195 460 P CA 0.303 62.927 63.100 -0.794 0.000 0.768 460 P CB 1.046 32.182 31.700 -0.940 0.000 0.838 461 S N 1.287 116.827 115.700 -0.267 0.000 3.066 461 S HA 0.139 4.608 4.470 -0.000 0.000 0.235 461 S C 0.299 174.978 174.600 0.133 0.000 0.995 461 S CA 0.560 58.764 58.200 0.006 0.000 0.835 461 S CB 0.096 63.308 63.200 0.020 0.000 0.814 461 S HN 0.429 nan 8.310 nan 0.000 0.594 462 T N 3.369 117.951 114.554 0.047 0.000 2.797 462 T HA 0.681 5.031 4.350 -0.000 0.000 0.279 462 T C -0.359 174.356 174.700 0.026 0.000 0.991 462 T CA -0.490 61.675 62.100 0.108 0.000 0.979 462 T CB 1.259 70.181 68.868 0.090 0.000 0.943 462 T HN 0.508 nan 8.240 nan 0.000 0.444 463 I N -0.311 120.309 120.570 0.084 0.000 3.002 463 I HA 0.910 5.080 4.170 -0.000 0.000 0.310 463 I C -1.161 174.904 176.117 -0.086 0.000 1.087 463 I CA -0.991 60.280 61.300 -0.047 0.000 1.017 463 I CB 2.509 40.485 38.000 -0.041 0.000 1.226 463 I HN 0.354 nan 8.210 nan 0.000 0.443 464 D N 1.664 121.884 120.400 -0.300 0.000 2.559 464 D HA 0.614 5.254 4.640 -0.000 0.000 0.250 464 D C -2.038 173.933 176.300 -0.548 0.000 1.135 464 D CA -0.224 53.654 54.000 -0.204 0.000 0.955 464 D CB 2.208 42.978 40.800 -0.051 0.000 1.442 464 D HN 0.589 nan 8.370 nan 0.000 0.471 465 W N 0.231 121.565 121.300 0.056 0.000 2.962 465 W HA 0.587 5.246 4.660 -0.000 0.000 0.341 465 W C -0.378 176.176 176.519 0.059 0.000 1.155 465 W CA -0.670 56.704 57.345 0.049 0.000 1.165 465 W CB 1.661 31.149 29.460 0.048 0.000 1.435 465 W HN 0.141 nan 8.180 nan 0.000 0.546 466 E N 0.726 121.115 120.200 0.315 0.000 2.321 466 E HA 0.530 4.879 4.350 -0.000 0.000 0.278 466 E C 0.229 176.942 176.600 0.189 0.000 0.902 466 E CA 0.006 56.536 56.400 0.217 0.000 0.758 466 E CB 1.991 31.794 29.700 0.171 0.000 1.213 466 E HN 0.703 nan 8.360 nan 0.000 0.426 467 G N 2.380 111.260 108.800 0.134 0.000 2.584 467 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.229 467 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.229 467 G C -0.880 173.993 174.900 -0.044 0.000 1.320 467 G CA 0.120 45.251 45.100 0.052 0.000 0.891 467 G HN 0.710 nan 8.290 nan 0.000 0.573 468 Q N -1.312 118.368 119.800 -0.199 0.000 2.522 468 Q HA 0.700 5.040 4.340 -0.000 0.000 0.285 468 Q C -3.142 172.551 176.000 -0.512 0.000 0.982 468 Q CA -1.730 53.751 55.803 -0.536 0.000 0.805 468 Q CB 2.837 31.340 28.738 -0.393 0.000 1.457 468 Q HN 0.644 nan 8.270 nan 0.000 0.394 469 P HA 0.083 nan 4.420 nan 0.000 0.274 469 P C -0.829 176.376 177.300 -0.159 0.000 1.246 469 P CA -0.057 62.733 63.100 -0.516 0.000 0.795 469 P CB 0.559 31.664 31.700 -0.992 0.000 1.006 470 D N 0.312 120.726 120.400 0.022 0.000 2.372 470 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 470 D C 0.274 176.820 176.300 0.411 0.000 1.121 470 D CA 0.396 54.487 54.000 0.151 0.000 0.898 470 D CB 0.105 40.968 40.800 0.105 0.000 1.202 470 D HN 0.218 nan 8.370 nan 0.000 0.428 471 T N 1.958 116.706 114.554 0.323 0.000 2.905 471 T HA -0.115 4.235 4.350 -0.000 0.000 0.299 471 T C 0.293 175.194 174.700 0.336 0.000 1.024 471 T CA -0.048 62.262 62.100 0.351 0.000 1.151 471 T CB 0.277 69.239 68.868 0.157 0.000 0.987 471 T HN 0.255 nan 8.240 nan 0.000 0.535 472 W N 4.875 126.189 121.300 0.023 0.000 2.368 472 W HA 0.156 4.816 4.660 -0.000 0.000 0.316 472 W C 0.002 176.420 176.519 -0.169 0.000 1.375 472 W CA -0.527 56.771 57.345 -0.079 0.000 1.261 472 W CB 0.166 29.416 29.460 -0.350 0.000 1.298 472 W HN 0.525 nan 8.180 nan 0.000 0.539 473 N N 7.622 125.927 118.700 -0.658 0.000 2.564 473 N HA 0.270 5.010 4.740 -0.000 0.000 0.248 473 N C -1.934 172.998 175.510 -0.963 0.000 0.986 473 N CA -2.235 50.448 53.050 -0.611 0.000 0.921 473 N CB 1.714 39.993 38.487 -0.346 0.000 1.136 473 N HN 0.054 nan 8.380 nan 0.000 0.509 474 P HA -0.186 nan 4.420 nan 0.000 0.217 474 P C 0.973 178.064 177.300 -0.348 0.000 1.148 474 P CA 1.733 64.488 63.100 -0.575 0.000 0.834 474 P CB 0.217 31.804 31.700 -0.188 0.000 0.783 475 T N -4.198 110.181 114.554 -0.293 0.000 3.009 475 T HA -0.086 4.264 4.350 -0.000 0.000 0.258 475 T C 1.951 176.545 174.700 -0.177 0.000 1.063 475 T CA 0.569 62.564 62.100 -0.175 0.000 1.139 475 T CB -0.713 68.079 68.868 -0.127 0.000 0.890 475 T HN 0.163 nan 8.240 nan 0.000 0.471 476 Q N 1.742 121.394 119.800 -0.247 0.000 2.096 476 Q HA 0.274 4.614 4.340 -0.000 0.000 0.197 476 Q C 1.445 177.331 176.000 -0.190 0.000 0.964 476 Q CA 1.132 56.822 55.803 -0.189 0.000 0.838 476 Q CB -0.560 28.065 28.738 -0.188 0.000 0.906 476 Q HN 0.731 nan 8.270 nan 0.000 0.444 477 G N 0.167 108.732 108.800 -0.392 0.000 2.542 477 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.235 477 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.235 477 G C -0.731 174.162 174.900 -0.010 0.000 1.286 477 G CA -0.083 44.838 45.100 -0.298 0.000 0.904 477 G HN 0.509 nan 8.290 nan 0.000 0.577 478 Y N 2.024 122.436 120.300 0.185 0.000 2.650 478 Y HA 0.315 4.865 4.550 -0.000 0.000 0.331 478 Y C 2.238 178.215 175.900 0.129 0.000 1.165 478 Y CA 0.967 59.232 58.100 0.274 0.000 1.473 478 Y CB 0.818 39.429 38.460 0.253 0.000 1.224 478 Y HN 0.862 nan 8.280 nan 0.000 0.533 479 T N 0.769 115.237 114.554 -0.143 0.000 3.065 479 T HA 0.236 4.585 4.350 -0.000 0.000 0.252 479 T C 1.364 175.770 174.700 -0.489 0.000 1.099 479 T CA 0.498 62.457 62.100 -0.236 0.000 1.063 479 T CB 0.217 69.025 68.868 -0.100 0.000 0.948 479 T HN 1.109 nan 8.240 nan 0.000 0.506 480 G N 1.842 109.943 108.800 -1.164 0.000 2.195 480 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.224 480 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.224 480 G C 0.206 174.808 174.900 -0.497 0.000 0.990 480 G CA -0.170 44.339 45.100 -0.985 0.000 0.639 480 G HN 0.554 nan 8.290 nan 0.000 0.514 481 N N -0.649 117.844 118.700 -0.345 0.000 2.689 481 N HA -0.217 4.523 4.740 -0.000 0.000 0.263 481 N C 1.467 176.853 175.510 -0.208 0.000 0.987 481 N CA 1.555 54.495 53.050 -0.183 0.000 0.782 481 N CB -1.226 37.197 38.487 -0.108 0.000 0.903 481 N HN 1.528 nan 8.380 nan 0.000 0.547 482 A N 0.288 123.007 122.820 -0.168 0.000 2.070 482 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 482 A C 1.629 179.119 177.584 -0.156 0.000 1.159 482 A CA 1.132 53.095 52.037 -0.125 0.000 0.656 482 A CB 0.065 19.034 19.000 -0.052 0.000 0.800 482 A HN 0.475 nan 8.150 nan 0.000 0.453 483 N N -0.927 117.668 118.700 -0.175 0.000 2.214 483 N HA 0.181 4.921 4.740 -0.000 0.000 0.214 483 N C -0.664 174.700 175.510 -0.244 0.000 1.132 483 N CA -0.008 52.970 53.050 -0.120 0.000 0.856 483 N CB 0.724 39.194 38.487 -0.029 0.000 1.020 483 N HN 0.386 nan 8.380 nan 0.000 0.509 484 L N 1.902 122.851 121.223 -0.455 0.000 2.298 484 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 484 L C -0.982 175.591 176.870 -0.494 0.000 1.013 484 L CA -0.478 54.157 54.840 -0.343 0.000 0.824 484 L CB 0.574 42.453 42.059 -0.300 0.000 1.221 484 L HN 0.075 nan 8.230 nan 0.000 0.418 485 H N 3.605 122.713 119.070 0.063 0.000 2.768 485 H HA 0.521 5.077 4.556 -0.000 0.000 0.371 485 H C -1.028 174.261 175.328 -0.065 0.000 1.151 485 H CA -0.709 55.340 56.048 0.001 0.000 1.165 485 H CB 2.574 32.322 29.762 -0.024 0.000 1.722 485 H HN 0.446 nan 8.280 nan 0.000 0.543 486 V N 2.606 122.403 119.914 -0.196 0.000 2.612 486 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 486 V C -0.950 174.930 176.094 -0.357 0.000 1.046 486 V CA -0.543 61.330 62.300 -0.711 0.000 0.946 486 V CB 1.363 32.593 31.823 -0.989 0.000 1.003 486 V HN 0.591 nan 8.190 nan 0.000 0.459 487 K N 4.896 125.062 120.400 -0.391 0.000 2.482 487 K HA 0.487 4.807 4.320 -0.000 0.000 0.251 487 K C -1.378 175.112 176.600 -0.184 0.000 0.936 487 K CA -0.581 55.595 56.287 -0.185 0.000 0.791 487 K CB 1.980 34.402 32.500 -0.130 0.000 1.213 487 K HN 0.435 nan 8.250 nan 0.000 0.428 488 V N 3.301 123.142 119.914 -0.121 0.000 2.408 488 V HA 0.051 4.171 4.120 -0.000 0.000 0.267 488 V C 1.505 177.484 176.094 -0.191 0.000 1.047 488 V CA -0.337 61.836 62.300 -0.212 0.000 0.937 488 V CB 1.054 32.653 31.823 -0.374 0.000 0.999 488 V HN 0.566 nan 8.190 nan 0.000 0.472 489 V N 4.527 124.345 119.914 -0.160 0.000 2.407 489 V HA 0.006 4.126 4.120 -0.000 0.000 0.245 489 V C 0.694 176.734 176.094 -0.091 0.000 1.041 489 V CA 1.636 63.884 62.300 -0.086 0.000 1.040 489 V CB -0.489 31.312 31.823 -0.036 0.000 0.671 489 V HN 1.125 nan 8.190 nan 0.000 0.455 490 N N -2.393 116.203 118.700 -0.173 0.000 2.591 490 N HA 0.418 5.157 4.740 -0.000 0.000 0.263 490 N C -1.485 173.843 175.510 -0.304 0.000 1.308 490 N CA -0.821 52.155 53.050 -0.123 0.000 0.837 490 N CB 0.998 39.480 38.487 -0.007 0.000 1.548 490 N HN 0.025 nan 8.380 nan 0.000 0.493 491 Y N -0.931 119.326 120.300 -0.072 0.000 2.534 491 Y HA 0.907 5.457 4.550 -0.000 0.000 0.329 491 Y C 1.123 176.967 175.900 -0.093 0.000 1.154 491 Y CA -0.122 57.911 58.100 -0.111 0.000 1.192 491 Y CB 1.998 40.376 38.460 -0.138 0.000 1.275 491 Y HN 0.948 nan 8.280 nan 0.000 0.491 492 G N -0.953 107.871 108.800 0.040 0.000 2.634 492 G HA2 0.460 4.420 3.960 -0.000 0.000 0.309 492 G HA3 0.460 4.420 3.960 -0.000 0.000 0.309 492 G C -1.359 173.469 174.900 -0.120 0.000 1.299 492 G CA -0.891 44.191 45.100 -0.030 0.000 0.798 492 G HN 0.354 nan 8.290 nan 0.000 0.490 493 T N 1.212 115.660 114.554 -0.177 0.000 3.630 493 T HA 0.264 4.613 4.350 -0.000 0.000 0.238 493 T C -0.717 173.846 174.700 -0.228 0.000 1.195 493 T CA -0.373 61.507 62.100 -0.366 0.000 1.433 493 T CB 0.307 68.845 68.868 -0.550 0.000 0.940 493 T HN 0.462 nan 8.240 nan 0.000 0.641 494 D N 2.012 122.383 120.400 -0.047 0.000 2.342 494 D HA 0.120 4.760 4.640 -0.000 0.000 0.260 494 D C 1.273 177.596 176.300 0.037 0.000 1.278 494 D CA -0.212 53.809 54.000 0.034 0.000 0.910 494 D CB 0.739 41.656 40.800 0.195 0.000 1.079 494 D HN 0.339 nan 8.370 nan 0.000 0.496 495 L N 3.339 124.514 121.223 -0.079 0.000 2.131 495 L HA -0.056 4.283 4.340 -0.000 0.000 0.210 495 L C 2.452 179.326 176.870 0.006 0.000 1.092 495 L CA 1.132 55.924 54.840 -0.081 0.000 0.759 495 L CB -0.259 41.656 42.059 -0.240 0.000 0.903 495 L HN 0.459 nan 8.230 nan 0.000 0.435 496 G N -0.820 107.945 108.800 -0.057 0.000 2.394 496 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.215 496 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.215 496 G C 1.595 176.743 174.900 0.414 0.000 1.165 496 G CA 0.763 45.855 45.100 -0.013 0.000 0.784 496 G HN 0.377 nan 8.290 nan 0.000 0.535 497 C N 1.022 120.563 119.300 0.402 0.000 2.425 497 C HA 0.199 4.658 4.460 -0.000 0.000 0.277 497 C C 3.518 178.730 174.990 0.370 0.000 1.280 497 C CA 0.794 60.036 59.018 0.372 0.000 1.744 497 C CB -0.860 27.072 27.740 0.321 0.000 1.989 497 C HN 0.548 nan 8.230 nan 0.000 0.491 498 A N 0.271 123.280 122.820 0.316 0.000 1.930 498 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 498 A C 2.261 179.994 177.584 0.249 0.000 1.175 498 A CA 2.117 54.313 52.037 0.266 0.000 0.627 498 A CB -0.624 18.549 19.000 0.287 0.000 0.815 498 A HN 0.546 nan 8.150 nan 0.000 0.443 499 S N -0.545 115.334 115.700 0.299 0.000 2.368 499 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 499 S C 2.309 177.113 174.600 0.341 0.000 1.029 499 S CA 1.378 59.781 58.200 0.338 0.000 0.988 499 S CB -0.325 63.115 63.200 0.401 0.000 0.838 499 S HN 0.673 nan 8.310 nan 0.000 0.462 500 S N 1.219 117.176 115.700 0.428 0.000 2.382 500 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 500 S C 1.849 176.688 174.600 0.398 0.000 1.027 500 S CA 0.913 59.398 58.200 0.474 0.000 0.991 500 S CB -0.401 63.183 63.200 0.639 0.000 0.823 500 S HN 0.360 nan 8.310 nan 0.000 0.469 501 L N 1.899 123.347 121.223 0.376 0.000 2.056 501 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 501 L C 2.465 179.521 176.870 0.311 0.000 1.078 501 L CA 2.123 57.194 54.840 0.385 0.000 0.749 501 L CB -1.306 40.974 42.059 0.368 0.000 0.901 501 L HN 0.294 nan 8.230 nan 0.000 0.433 502 A N -0.232 122.731 122.820 0.238 0.000 1.908 502 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 502 A C 2.268 179.973 177.584 0.203 0.000 1.181 502 A CA 1.842 53.984 52.037 0.174 0.000 0.627 502 A CB -1.019 18.051 19.000 0.117 0.000 0.818 502 A HN 0.653 nan 8.150 nan 0.000 0.445 503 N N -0.194 118.646 118.700 0.233 0.000 2.058 503 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 503 N C 1.734 177.453 175.510 0.350 0.000 1.037 503 N CA 2.279 55.480 53.050 0.250 0.000 0.848 503 N CB -0.642 38.007 38.487 0.270 0.000 1.021 503 N HN 0.421 nan 8.380 nan 0.000 0.422 504 T N 2.135 116.908 114.554 0.367 0.000 2.652 504 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 504 T C 2.074 177.029 174.700 0.425 0.000 1.039 504 T CA 1.184 63.509 62.100 0.376 0.000 1.153 504 T CB -0.321 68.751 68.868 0.341 0.000 0.863 504 T HN 0.198 nan 8.240 nan 0.000 0.428 505 L N 0.672 122.136 121.223 0.402 0.000 2.131 505 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 505 L C 2.886 179.976 176.870 0.366 0.000 1.092 505 L CA 1.154 56.236 54.840 0.404 0.000 0.759 505 L CB -1.115 41.126 42.059 0.303 0.000 0.903 505 L HN 0.316 nan 8.230 nan 0.000 0.435 506 T N -1.364 113.358 114.554 0.279 0.000 2.737 506 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 506 T C 1.758 176.571 174.700 0.190 0.000 1.038 506 T CA 1.349 63.580 62.100 0.218 0.000 1.144 506 T CB -0.358 68.583 68.868 0.121 0.000 0.866 506 T HN 0.221 nan 8.240 nan 0.000 0.434 507 Y N -0.131 120.268 120.300 0.166 0.000 2.181 507 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 507 Y C 2.374 178.434 175.900 0.266 0.000 1.146 507 Y CA 1.459 59.610 58.100 0.084 0.000 1.164 507 Y CB -0.375 38.118 38.460 0.056 0.000 0.982 507 Y HN 0.247 nan 8.280 nan 0.000 0.515 508 Y N 0.047 120.594 120.300 0.412 0.000 2.181 508 Y HA -0.231 4.318 4.550 -0.000 0.000 0.288 508 Y C 2.293 178.421 175.900 0.380 0.000 1.146 508 Y CA 1.100 59.460 58.100 0.433 0.000 1.164 508 Y CB -0.611 38.074 38.460 0.375 0.000 0.982 508 Y HN 0.045 nan 8.280 nan 0.000 0.515 509 A N 0.450 123.407 122.820 0.228 0.000 1.929 509 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 509 A C 2.406 180.122 177.584 0.219 0.000 1.176 509 A CA 1.470 53.591 52.037 0.140 0.000 0.628 509 A CB -1.381 17.751 19.000 0.220 0.000 0.816 509 A HN 0.589 nan 8.150 nan 0.000 0.444 510 A N -0.264 122.711 122.820 0.259 0.000 1.933 510 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 510 A C 2.082 179.695 177.584 0.048 0.000 1.175 510 A CA 2.313 54.376 52.037 0.043 0.000 0.628 510 A CB -0.305 18.616 19.000 -0.131 0.000 0.814 510 A HN 0.433 nan 8.150 nan 0.000 0.444 511 K N 0.239 120.683 120.400 0.074 0.000 2.128 511 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 511 K C 2.235 178.793 176.600 -0.070 0.000 1.050 511 K CA 1.662 57.893 56.287 -0.093 0.000 0.966 511 K CB -0.272 31.986 32.500 -0.404 0.000 0.759 511 K HN 0.508 nan 8.250 nan 0.000 0.454 512 S N -1.371 114.304 115.700 -0.043 0.000 2.446 512 S HA 0.136 4.606 4.470 -0.000 0.000 0.225 512 S C 1.568 176.145 174.600 -0.038 0.000 1.016 512 S CA 0.651 58.823 58.200 -0.047 0.000 0.943 512 S CB -0.166 62.821 63.200 -0.355 0.000 0.786 512 S HN 0.507 nan 8.310 nan 0.000 0.508 513 G N 1.216 109.999 108.800 -0.028 0.000 2.159 513 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.256 513 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.256 513 G C -0.234 174.686 174.900 0.033 0.000 0.977 513 G CA 0.140 45.257 45.100 0.029 0.000 0.652 513 G HN 0.709 nan 8.290 nan 0.000 0.531 514 D N 0.534 120.928 120.400 -0.010 0.000 2.368 514 D HA 0.335 4.975 4.640 -0.000 0.000 0.268 514 D C 1.586 177.932 176.300 0.076 0.000 1.298 514 D CA -0.009 54.023 54.000 0.053 0.000 0.938 514 D CB 0.474 41.339 40.800 0.107 0.000 1.101 514 D HN 0.161 nan 8.370 nan 0.000 0.509 515 E N 2.031 122.270 120.200 0.065 0.000 2.110 515 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 515 E C 1.637 178.261 176.600 0.040 0.000 0.988 515 E CA 0.948 57.373 56.400 0.041 0.000 0.804 515 E CB -0.014 29.705 29.700 0.032 0.000 0.745 515 E HN 0.580 nan 8.360 nan 0.000 0.458 516 T N 0.584 115.179 114.554 0.070 0.000 2.720 516 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 516 T C 2.097 176.852 174.700 0.091 0.000 1.037 516 T CA 1.608 63.752 62.100 0.073 0.000 1.144 516 T CB -0.200 68.721 68.868 0.090 0.000 0.864 516 T HN 0.067 nan 8.240 nan 0.000 0.444 517 S N 0.427 116.218 115.700 0.150 0.000 2.368 517 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 517 S C 2.099 176.765 174.600 0.110 0.000 1.029 517 S CA 0.719 59.038 58.200 0.198 0.000 0.988 517 S CB -0.204 63.235 63.200 0.397 0.000 0.838 517 S HN 0.388 nan 8.310 nan 0.000 0.462 518 R N 1.445 121.961 120.500 0.027 0.000 2.075 518 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 518 R C 2.463 178.690 176.300 -0.122 0.000 1.126 518 R CA 1.693 57.710 56.100 -0.138 0.000 0.963 518 R CB -0.281 29.822 30.300 -0.328 0.000 0.858 518 R HN 0.642 nan 8.270 nan 0.000 0.435 519 Q N -0.716 119.037 119.800 -0.079 0.000 2.230 519 Q HA -0.065 4.274 4.340 -0.000 0.000 0.202 519 Q C 1.291 177.238 176.000 -0.087 0.000 0.963 519 Q CA 0.966 56.711 55.803 -0.097 0.000 0.866 519 Q CB -0.176 28.513 28.738 -0.081 0.000 0.931 519 Q HN 0.221 nan 8.270 nan 0.000 0.452 520 N N 1.485 120.184 118.700 -0.002 0.000 2.216 520 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 520 N C 1.780 177.324 175.510 0.058 0.000 1.017 520 N CA 1.428 54.530 53.050 0.088 0.000 0.861 520 N CB -0.289 38.280 38.487 0.137 0.000 0.986 520 N HN 0.421 nan 8.380 nan 0.000 0.428 521 A N 0.863 123.689 122.820 0.011 0.000 1.877 521 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 521 A C 2.163 179.635 177.584 -0.186 0.000 1.186 521 A CA 1.504 53.528 52.037 -0.022 0.000 0.620 521 A CB -0.671 18.349 19.000 0.034 0.000 0.822 521 A HN 0.384 nan 8.150 nan 0.000 0.443 522 Q N -0.298 119.312 119.800 -0.317 0.000 2.079 522 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 522 Q C 1.958 177.798 176.000 -0.266 0.000 0.974 522 Q CA 1.738 57.223 55.803 -0.530 0.000 0.840 522 Q CB -0.117 28.308 28.738 -0.522 0.000 0.898 522 Q HN 0.666 nan 8.270 nan 0.000 0.430 523 K N 0.103 120.375 120.400 -0.214 0.000 2.097 523 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 523 K C 2.121 178.681 176.600 -0.067 0.000 1.049 523 K CA 1.126 57.260 56.287 -0.254 0.000 0.933 523 K CB -0.045 32.067 32.500 -0.647 0.000 0.717 523 K HN 0.244 nan 8.250 nan 0.000 0.442 524 L N 0.690 121.916 121.223 0.006 0.000 2.027 524 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 524 L C 2.276 179.136 176.870 -0.017 0.000 1.074 524 L CA 1.086 55.857 54.840 -0.114 0.000 0.745 524 L CB -0.363 41.609 42.059 -0.146 0.000 0.898 524 L HN 0.179 nan 8.230 nan 0.000 0.433 525 L N -0.577 120.666 121.223 0.033 0.000 2.046 525 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 525 L C 2.257 179.311 176.870 0.307 0.000 1.077 525 L CA 1.143 56.098 54.840 0.192 0.000 0.747 525 L CB -0.614 41.435 42.059 -0.016 0.000 0.896 525 L HN 0.285 nan 8.230 nan 0.000 0.432 526 D N 0.122 120.630 120.400 0.180 0.000 2.117 526 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 526 D C 2.245 178.714 176.300 0.282 0.000 0.982 526 D CA 1.486 55.618 54.000 0.220 0.000 0.828 526 D CB -0.088 40.771 40.800 0.097 0.000 0.967 526 D HN 0.294 nan 8.370 nan 0.000 0.464 527 A N 0.699 123.664 122.820 0.242 0.000 1.908 527 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 527 A C 2.276 180.157 177.584 0.494 0.000 1.181 527 A CA 1.442 53.690 52.037 0.352 0.000 0.627 527 A CB -0.541 18.721 19.000 0.435 0.000 0.818 527 A HN 0.159 nan 8.150 nan 0.000 0.445 528 M N -1.984 117.885 119.600 0.448 0.000 2.132 528 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 528 M C 2.279 178.776 176.300 0.329 0.000 1.065 528 M CA 1.434 56.967 55.300 0.387 0.000 1.122 528 M CB -0.347 32.290 32.600 0.061 0.000 1.365 528 M HN 0.802 nan 8.290 nan 0.000 0.411 529 W N 1.994 123.455 121.300 0.268 0.000 2.354 529 W HA -0.211 4.449 4.660 -0.000 0.000 0.315 529 W C 1.684 178.287 176.519 0.139 0.000 1.206 529 W CA 1.614 59.112 57.345 0.256 0.000 1.290 529 W CB -0.417 29.201 29.460 0.263 0.000 1.152 529 W HN 0.284 nan 8.180 nan 0.000 0.489 530 N N 0.455 119.291 118.700 0.227 0.000 2.216 530 N HA -0.142 4.597 4.740 -0.000 0.000 0.183 530 N C 0.978 176.454 175.510 -0.056 0.000 1.017 530 N CA 1.414 54.496 53.050 0.055 0.000 0.861 530 N CB -0.712 37.859 38.487 0.140 0.000 0.986 530 N HN 0.295 nan 8.380 nan 0.000 0.428 531 N N -0.751 117.928 118.700 -0.035 0.000 2.197 531 N HA 0.062 4.802 4.740 -0.000 0.000 0.201 531 N C 0.049 175.238 175.510 -0.534 0.000 1.148 531 N CA 0.169 53.046 53.050 -0.289 0.000 0.883 531 N CB 0.355 38.613 38.487 -0.382 0.000 1.012 531 N HN 0.312 nan 8.380 nan 0.000 0.507 532 Y N 0.077 120.326 120.300 -0.085 0.000 2.675 532 Y HA 0.347 4.897 4.550 -0.000 0.000 0.248 532 Y C 0.535 176.333 175.900 -0.170 0.000 1.161 532 Y CA -0.425 57.602 58.100 -0.123 0.000 1.203 532 Y CB 0.496 38.884 38.460 -0.119 0.000 1.262 532 Y HN -0.223 nan 8.280 nan 0.000 0.544 533 S N 1.860 117.488 115.700 -0.120 0.000 2.580 533 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 533 S C -0.190 174.333 174.600 -0.127 0.000 1.329 533 S CA -0.266 57.818 58.200 -0.193 0.000 1.036 533 S CB 0.515 63.453 63.200 -0.436 0.000 0.919 533 S HN 0.502 nan 8.310 nan 0.000 0.515 534 D N -0.793 119.564 120.400 -0.072 0.000 2.664 534 D HA 0.263 4.903 4.640 -0.000 0.000 0.292 534 D C 0.693 176.978 176.300 -0.025 0.000 1.214 534 D CA -0.545 53.438 54.000 -0.028 0.000 0.932 534 D CB 0.073 40.902 40.800 0.049 0.000 1.420 534 D HN 0.334 nan 8.370 nan 0.000 0.471 535 S N -0.932 114.753 115.700 -0.025 0.000 2.507 535 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 535 S C 1.001 175.589 174.600 -0.020 0.000 0.988 535 S CA 0.720 58.902 58.200 -0.029 0.000 0.944 535 S CB -0.422 62.756 63.200 -0.037 0.000 0.762 535 S HN 0.497 nan 8.310 nan 0.000 0.526 536 K N 0.446 120.830 120.400 -0.027 0.000 2.358 536 K HA 0.431 4.750 4.320 -0.000 0.000 0.200 536 K C 1.145 177.845 176.600 0.167 0.000 1.030 536 K CA 0.283 56.553 56.287 -0.029 0.000 1.097 536 K CB 0.877 33.107 32.500 -0.450 0.000 0.862 536 K HN 0.482 nan 8.250 nan 0.000 0.534 537 G N 1.642 110.531 108.800 0.148 0.000 1.930 537 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.054 537 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.054 537 G C -1.279 173.680 174.900 0.099 0.000 0.902 537 G CA -0.375 44.825 45.100 0.166 0.000 1.168 537 G HN 0.154 nan 8.290 nan 0.000 0.383 538 I N -0.953 119.657 120.570 0.068 0.000 2.934 538 I HA 0.910 5.080 4.170 -0.000 0.000 0.306 538 I C -0.245 175.818 176.117 -0.090 0.000 1.110 538 I CA -0.399 60.859 61.300 -0.070 0.000 1.019 538 I CB 2.392 40.195 38.000 -0.329 0.000 1.227 538 I HN 1.466 nan 8.210 nan 0.000 0.434 539 S N 1.971 117.613 115.700 -0.097 0.000 2.595 539 S HA 0.745 5.214 4.470 -0.000 0.000 0.270 539 S C -0.909 173.667 174.600 -0.041 0.000 1.145 539 S CA -0.473 57.610 58.200 -0.195 0.000 0.825 539 S CB 1.929 64.892 63.200 -0.395 0.000 1.107 539 S HN 1.093 nan 8.310 nan 0.000 0.461 540 T N 0.012 114.518 114.554 -0.081 0.000 2.792 540 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 540 T C -1.625 173.040 174.700 -0.058 0.000 1.310 540 T CA -0.422 61.684 62.100 0.010 0.000 1.007 540 T CB 1.533 70.424 68.868 0.040 0.000 1.335 540 T HN 0.974 nan 8.240 nan 0.000 0.504 541 V N 3.444 123.335 119.914 -0.038 0.000 2.465 541 V HA 0.541 4.661 4.120 -0.000 0.000 0.279 541 V C 0.127 176.185 176.094 -0.060 0.000 1.045 541 V CA -0.287 61.980 62.300 -0.054 0.000 0.938 541 V CB 0.971 32.767 31.823 -0.045 0.000 0.986 541 V HN 0.887 nan 8.190 nan 0.000 0.467 542 E N 3.981 124.138 120.200 -0.071 0.000 2.343 542 E HA 0.546 4.896 4.350 -0.000 0.000 0.270 542 E C -1.268 175.282 176.600 -0.084 0.000 0.895 542 E CA -1.061 55.298 56.400 -0.069 0.000 0.767 542 E CB 1.970 31.630 29.700 -0.066 0.000 1.248 542 E HN 0.581 nan 8.360 nan 0.000 0.440 543 Q N 1.340 121.095 119.800 -0.074 0.000 2.288 543 Q HA 0.274 4.614 4.340 -0.000 0.000 0.254 543 Q C -0.439 175.484 176.000 -0.130 0.000 0.932 543 Q CA -0.628 55.122 55.803 -0.087 0.000 0.902 543 Q CB 1.168 29.875 28.738 -0.052 0.000 1.203 543 Q HN 0.286 nan 8.270 nan 0.000 0.415 544 R N 2.005 122.374 120.500 -0.217 0.000 2.937 544 R HA 0.155 4.495 4.340 -0.000 0.000 0.264 544 R C 0.982 177.189 176.300 -0.154 0.000 1.334 544 R CA -0.222 55.654 56.100 -0.373 0.000 1.516 544 R CB 0.218 29.868 30.300 -1.083 0.000 1.187 544 R HN 0.897 nan 8.270 nan 0.000 0.609 545 G N 0.840 109.621 108.800 -0.032 0.000 2.479 545 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 545 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 545 G C 0.627 175.607 174.900 0.133 0.000 1.115 545 G CA 0.540 45.672 45.100 0.053 0.000 0.757 545 G HN 0.357 nan 8.290 nan 0.000 0.560 546 D N -1.145 119.319 120.400 0.107 0.000 2.369 546 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 546 D C 1.201 177.320 176.300 -0.302 0.000 1.077 546 D CA -0.293 53.653 54.000 -0.090 0.000 0.842 546 D CB 0.052 40.859 40.800 0.012 0.000 0.947 546 D HN 0.236 nan 8.370 nan 0.000 0.509 547 Y N 1.625 121.841 120.300 -0.140 0.000 2.483 547 Y HA -0.176 4.373 4.550 -0.000 0.000 0.291 547 Y C 2.373 178.176 175.900 -0.162 0.000 1.143 547 Y CA 0.429 58.517 58.100 -0.020 0.000 1.289 547 Y CB -0.793 37.788 38.460 0.201 0.000 0.983 547 Y HN 0.384 nan 8.280 nan 0.000 0.556 548 H N -0.692 118.330 119.070 -0.079 0.000 2.489 548 H HA -0.059 4.497 4.556 -0.000 0.000 0.293 548 H C 1.590 176.777 175.328 -0.236 0.000 1.066 548 H CA 1.188 57.163 56.048 -0.121 0.000 1.305 548 H CB -0.331 29.366 29.762 -0.109 0.000 1.386 548 H HN 0.283 nan 8.280 nan 0.000 0.551 549 R N -0.335 119.501 120.500 -1.108 0.000 2.285 549 R HA -0.021 4.318 4.340 -0.000 0.000 0.213 549 R C 1.824 177.735 176.300 -0.648 0.000 1.068 549 R CA 0.763 56.225 56.100 -1.064 0.000 1.004 549 R CB -0.357 28.859 30.300 -1.807 0.000 0.873 549 R HN 0.237 nan 8.270 nan 0.000 0.467 550 F N 0.796 120.386 119.950 -0.600 0.000 2.126 550 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 550 F C 1.980 177.889 175.800 0.182 0.000 1.096 550 F CA 1.426 59.390 58.000 -0.060 0.000 1.255 550 F CB 0.086 39.095 39.000 0.015 0.000 0.997 550 F HN -0.044 nan 8.300 nan 0.000 0.479 551 L N -0.986 120.398 121.223 0.267 0.000 2.357 551 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 551 L C 1.267 178.231 176.870 0.156 0.000 1.075 551 L CA 0.833 55.811 54.840 0.230 0.000 0.830 551 L CB -0.438 41.715 42.059 0.156 0.000 0.996 551 L HN 0.125 nan 8.230 nan 0.000 0.467 552 D N -1.986 118.468 120.400 0.090 0.000 2.398 552 D HA -0.041 4.598 4.640 -0.000 0.000 0.210 552 D C 0.884 177.228 176.300 0.073 0.000 1.094 552 D CA -0.202 53.850 54.000 0.087 0.000 0.839 552 D CB 0.077 40.935 40.800 0.096 0.000 0.963 552 D HN -0.016 nan 8.370 nan 0.000 0.506 553 Q N 1.650 121.482 119.800 0.053 0.000 2.337 553 Q HA 0.161 4.501 4.340 -0.000 0.000 0.255 553 Q C -0.562 175.538 176.000 0.166 0.000 0.997 553 Q CA -0.268 55.581 55.803 0.078 0.000 0.925 553 Q CB 0.733 29.494 28.738 0.039 0.000 1.212 553 Q HN 0.309 nan 8.270 nan 0.000 0.436 554 E N 2.582 122.870 120.200 0.147 0.000 2.354 554 E HA 0.306 4.656 4.350 -0.000 0.000 0.269 554 E C -1.103 175.609 176.600 0.187 0.000 1.036 554 E CA -0.551 55.943 56.400 0.158 0.000 0.876 554 E CB 0.839 30.620 29.700 0.136 0.000 1.009 554 E HN 0.461 nan 8.360 nan 0.000 0.416 555 V N 5.491 125.512 119.914 0.178 0.000 2.427 555 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 555 V C -0.202 175.988 176.094 0.160 0.000 1.034 555 V CA -0.630 61.780 62.300 0.184 0.000 0.893 555 V CB 0.836 32.751 31.823 0.153 0.000 0.982 555 V HN 0.598 nan 8.190 nan 0.000 0.452 556 F N 5.976 125.969 119.950 0.072 0.000 2.467 556 F HA 0.536 5.063 4.527 -0.000 0.000 0.362 556 F C -0.125 175.676 175.800 0.002 0.000 1.090 556 F CA 0.073 58.102 58.000 0.048 0.000 1.202 556 F CB 0.827 39.862 39.000 0.059 0.000 1.113 556 F HN 0.247 nan 8.300 nan 0.000 0.541 557 V N 8.222 127.573 119.914 -0.939 0.000 2.577 557 V HA 0.357 4.477 4.120 -0.000 0.000 0.303 557 V C -2.092 173.386 176.094 -1.026 0.000 1.042 557 V CA -1.803 60.062 62.300 -0.726 0.000 0.872 557 V CB 1.701 33.344 31.823 -0.301 0.000 0.998 557 V HN 0.666 nan 8.190 nan 0.000 0.423 558 P HA 0.119 nan 4.420 nan 0.000 0.267 558 P C -0.177 177.064 177.300 -0.098 0.000 1.200 558 P CA 0.012 62.928 63.100 -0.307 0.000 0.772 558 P CB 0.727 32.421 31.700 -0.010 0.000 0.855 559 A N 2.208 125.023 122.820 -0.009 0.000 2.561 559 A HA 0.345 4.665 4.320 -0.000 0.000 0.251 559 A C 1.589 179.207 177.584 0.057 0.000 1.062 559 A CA 0.875 52.928 52.037 0.026 0.000 0.761 559 A CB -1.636 17.396 19.000 0.052 0.000 0.986 559 A HN 0.924 nan 8.150 nan 0.000 0.510 560 G N 1.264 110.091 108.800 0.043 0.000 2.199 560 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 560 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 560 G C 0.115 175.040 174.900 0.042 0.000 0.982 560 G CA 0.396 45.515 45.100 0.032 0.000 0.632 560 G HN 1.252 nan 8.290 nan 0.000 0.529 561 W N 2.783 124.026 121.300 -0.095 0.000 2.322 561 W HA 0.572 5.232 4.660 -0.000 0.000 0.307 561 W C 0.704 177.148 176.519 -0.126 0.000 1.220 561 W CA 0.512 57.789 57.345 -0.114 0.000 1.210 561 W CB 1.024 30.405 29.460 -0.132 0.000 1.223 561 W HN 0.494 nan 8.180 nan 0.000 0.511 562 T N 3.121 117.421 114.554 -0.423 0.000 2.909 562 T HA 0.881 5.231 4.350 -0.000 0.000 0.299 562 T C -0.383 173.849 174.700 -0.781 0.000 1.073 562 T CA -0.531 61.386 62.100 -0.305 0.000 0.999 562 T CB 1.656 70.409 68.868 -0.191 0.000 1.098 562 T HN 0.738 nan 8.240 nan 0.000 0.477 563 G N 1.109 109.668 108.800 -0.402 0.000 2.663 563 G HA2 0.698 4.658 3.960 -0.000 0.000 0.299 563 G HA3 0.698 4.658 3.960 -0.000 0.000 0.299 563 G C -2.012 172.832 174.900 -0.092 0.000 1.372 563 G CA -1.123 43.736 45.100 -0.401 0.000 0.781 563 G HN 0.802 nan 8.290 nan 0.000 0.491 564 K N 0.006 120.375 120.400 -0.051 0.000 2.469 564 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 564 K C -0.545 176.136 176.600 0.136 0.000 0.939 564 K CA -0.990 55.317 56.287 0.034 0.000 0.812 564 K CB 2.323 34.829 32.500 0.010 0.000 1.301 564 K HN 0.264 nan 8.250 nan 0.000 0.433 565 M N 1.668 121.339 119.600 0.119 0.000 2.227 565 M HA 0.195 4.675 4.480 -0.000 0.000 0.316 565 M C -1.678 174.628 176.300 0.010 0.000 1.144 565 M CA -2.351 53.017 55.300 0.113 0.000 1.121 565 M CB -0.116 32.478 32.600 -0.010 0.000 1.440 565 M HN 0.271 nan 8.290 nan 0.000 0.473 566 P HA -0.165 nan 4.420 nan 0.000 0.217 566 P C 0.736 177.959 177.300 -0.130 0.000 1.148 566 P CA 1.377 64.371 63.100 -0.176 0.000 0.828 566 P CB -0.053 31.252 31.700 -0.659 0.000 0.783 567 N N -1.345 117.224 118.700 -0.218 0.000 2.461 567 N HA 0.025 4.764 4.740 -0.000 0.000 0.188 567 N C 1.243 176.678 175.510 -0.126 0.000 1.134 567 N CA 1.056 53.987 53.050 -0.198 0.000 0.878 567 N CB -0.718 37.588 38.487 -0.301 0.000 0.972 567 N HN 0.217 nan 8.380 nan 0.000 0.456 568 G N -0.258 108.496 108.800 -0.077 0.000 2.213 568 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 568 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 568 G C -0.617 174.254 174.900 -0.049 0.000 0.992 568 G CA 0.021 45.091 45.100 -0.050 0.000 0.632 568 G HN 0.439 nan 8.290 nan 0.000 0.511 569 D N 0.939 121.298 120.400 -0.067 0.000 2.493 569 D HA 0.347 4.987 4.640 -0.000 0.000 0.240 569 D C 0.811 177.106 176.300 -0.007 0.000 1.142 569 D CA 0.254 54.225 54.000 -0.049 0.000 0.872 569 D CB 1.548 42.305 40.800 -0.071 0.000 1.173 569 D HN 0.185 nan 8.370 nan 0.000 0.467 570 V N 4.259 124.173 119.914 -0.001 0.000 2.488 570 V HA 0.165 4.285 4.120 -0.000 0.000 0.277 570 V C 0.705 176.828 176.094 0.049 0.000 1.046 570 V CA -0.418 61.890 62.300 0.014 0.000 0.986 570 V CB 0.696 32.518 31.823 -0.001 0.000 0.989 570 V HN 0.306 nan 8.190 nan 0.000 0.475 571 I N 7.118 127.745 120.570 0.094 0.000 2.312 571 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 571 I C 0.022 176.246 176.117 0.178 0.000 1.008 571 I CA -0.212 61.185 61.300 0.161 0.000 1.226 571 I CB 0.684 38.865 38.000 0.302 0.000 1.371 571 I HN 0.741 nan 8.210 nan 0.000 0.468 572 K N 2.554 123.018 120.400 0.108 0.000 2.642 572 K HA 0.428 4.748 4.320 -0.000 0.000 0.290 572 K C -1.127 175.481 176.600 0.013 0.000 1.006 572 K CA -0.904 55.430 56.287 0.078 0.000 0.869 572 K CB 0.911 33.436 32.500 0.041 0.000 1.499 572 K HN 0.289 nan 8.250 nan 0.000 0.403 573 S N 0.031 115.714 115.700 -0.029 0.000 2.573 573 S HA 0.312 4.782 4.470 -0.000 0.000 0.297 573 S C 1.206 175.800 174.600 -0.010 0.000 1.280 573 S CA 1.202 59.362 58.200 -0.068 0.000 1.061 573 S CB 0.328 63.482 63.200 -0.076 0.000 0.812 573 S HN 1.129 nan 8.310 nan 0.000 0.500 574 G N 0.728 109.533 108.800 0.008 0.000 2.232 574 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 574 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 574 G C 0.232 175.166 174.900 0.057 0.000 0.996 574 G CA -0.217 44.906 45.100 0.039 0.000 0.626 574 G HN 1.503 nan 8.290 nan 0.000 0.509 575 V N -0.762 119.184 119.914 0.054 0.000 2.872 575 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 575 V C 0.503 176.664 176.094 0.110 0.000 1.072 575 V CA -0.558 61.787 62.300 0.075 0.000 1.148 575 V CB 1.229 33.090 31.823 0.065 0.000 0.954 575 V HN 0.281 nan 8.190 nan 0.000 0.490 576 K N 2.137 122.621 120.400 0.139 0.000 2.245 576 K HA 0.393 4.713 4.320 -0.000 0.000 0.234 576 K C 0.466 177.219 176.600 0.255 0.000 1.021 576 K CA -0.687 55.721 56.287 0.201 0.000 0.898 576 K CB 1.231 33.857 32.500 0.210 0.000 1.163 576 K HN 0.722 nan 8.250 nan 0.000 0.459 577 F N 1.100 121.157 119.950 0.178 0.000 2.063 577 F HA -0.292 4.234 4.527 -0.000 0.000 0.298 577 F C 1.911 177.854 175.800 0.238 0.000 1.109 577 F CA 1.689 59.817 58.000 0.213 0.000 1.212 577 F CB -0.120 39.042 39.000 0.269 0.000 0.973 577 F HN 0.490 nan 8.300 nan 0.000 0.480 578 I N 0.829 121.685 120.570 0.476 0.000 2.493 578 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 578 I C 1.802 177.997 176.117 0.131 0.000 1.160 578 I CA 1.514 63.030 61.300 0.359 0.000 1.445 578 I CB -0.832 37.466 38.000 0.497 0.000 1.086 578 I HN 0.139 nan 8.210 nan 0.000 0.433 579 D N 0.604 121.075 120.400 0.118 0.000 2.218 579 D HA -0.107 4.532 4.640 -0.000 0.000 0.204 579 D C 1.869 178.170 176.300 0.001 0.000 0.976 579 D CA 1.798 55.832 54.000 0.057 0.000 0.853 579 D CB -0.158 40.686 40.800 0.074 0.000 0.939 579 D HN 0.615 nan 8.370 nan 0.000 0.481 580 I N -2.821 117.736 120.570 -0.022 0.000 3.904 580 I HA 0.298 4.467 4.170 -0.000 0.000 0.333 580 I C 0.221 176.267 176.117 -0.118 0.000 1.361 580 I CA -0.197 61.076 61.300 -0.046 0.000 1.116 580 I CB 0.339 38.339 38.000 -0.001 0.000 1.028 580 I HN -0.319 nan 8.210 nan 0.000 0.398 581 R N 0.814 121.221 120.500 -0.155 0.000 2.583 581 R HA 0.158 4.497 4.340 -0.000 0.000 0.329 581 R C 1.234 177.411 176.300 -0.206 0.000 1.166 581 R CA 0.393 56.344 56.100 -0.248 0.000 1.264 581 R CB 0.721 30.939 30.300 -0.136 0.000 1.324 581 R HN 0.401 nan 8.270 nan 0.000 0.684 582 S N -0.090 115.474 115.700 -0.226 0.000 2.469 582 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 582 S C 1.530 175.968 174.600 -0.269 0.000 0.998 582 S CA 0.824 58.901 58.200 -0.205 0.000 0.957 582 S CB 0.059 63.163 63.200 -0.160 0.000 0.764 582 S HN 0.307 nan 8.310 nan 0.000 0.514 583 K N -0.401 119.765 120.400 -0.390 0.000 2.283 583 K HA 0.012 4.331 4.320 -0.000 0.000 0.202 583 K C 1.389 177.914 176.600 -0.124 0.000 1.048 583 K CA 0.867 56.936 56.287 -0.365 0.000 0.948 583 K CB -0.291 31.776 32.500 -0.721 0.000 0.742 583 K HN 0.363 nan 8.250 nan 0.000 0.458 584 Y N 1.604 121.835 120.300 -0.115 0.000 2.403 584 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 584 Y C 1.493 177.014 175.900 -0.631 0.000 1.143 584 Y CA 1.151 59.181 58.100 -0.116 0.000 1.257 584 Y CB 0.025 38.461 38.460 -0.041 0.000 0.984 584 Y HN -0.049 nan 8.280 nan 0.000 0.550 585 K N -0.537 119.457 120.400 -0.678 0.000 2.442 585 K HA -0.133 4.187 4.320 -0.000 0.000 0.198 585 K C 1.459 177.849 176.600 -0.349 0.000 1.042 585 K CA 0.736 56.425 56.287 -0.995 0.000 0.958 585 K CB 0.065 32.196 32.500 -0.614 0.000 0.766 585 K HN 0.248 nan 8.250 nan 0.000 0.474 586 Q N 0.649 120.356 119.800 -0.153 0.000 2.360 586 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 586 Q C -0.015 176.019 176.000 0.056 0.000 0.915 586 Q CA 0.352 56.140 55.803 -0.026 0.000 0.943 586 Q CB 0.081 28.800 28.738 -0.032 0.000 1.064 586 Q HN 0.314 nan 8.270 nan 0.000 0.511 587 D N 1.481 121.951 120.400 0.117 0.000 2.414 587 D HA -0.005 4.635 4.640 -0.000 0.000 0.242 587 D C -1.629 174.770 176.300 0.166 0.000 1.129 587 D CA -1.541 52.565 54.000 0.176 0.000 0.885 587 D CB 1.715 42.707 40.800 0.319 0.000 1.198 587 D HN -0.092 nan 8.370 nan 0.000 0.437 588 P HA -0.088 nan 4.420 nan 0.000 0.219 588 P C 0.474 177.828 177.300 0.091 0.000 1.146 588 P CA 1.046 64.192 63.100 0.077 0.000 0.808 588 P CB 0.278 31.998 31.700 0.034 0.000 0.779 589 E N -2.372 117.894 120.200 0.111 0.000 2.479 589 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 589 E C 1.397 178.054 176.600 0.095 0.000 1.049 589 E CA -0.243 56.209 56.400 0.086 0.000 0.870 589 E CB -0.340 29.406 29.700 0.076 0.000 0.944 589 E HN 0.405 nan 8.360 nan 0.000 0.492 590 W N 2.070 123.347 121.300 -0.038 0.000 2.333 590 W HA -0.267 4.393 4.660 -0.000 0.000 0.316 590 W C 1.577 178.050 176.519 -0.077 0.000 1.215 590 W CA 1.375 58.670 57.345 -0.084 0.000 1.278 590 W CB 0.095 29.535 29.460 -0.033 0.000 1.154 590 W HN 0.095 nan 8.180 nan 0.000 0.486 591 Q N -0.248 119.555 119.800 0.005 0.000 2.096 591 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 591 Q C 2.032 177.937 176.000 -0.159 0.000 0.982 591 Q CA 2.441 58.188 55.803 -0.094 0.000 0.850 591 Q CB -1.325 27.424 28.738 0.018 0.000 0.901 591 Q HN 0.270 nan 8.270 nan 0.000 0.422 592 T N 1.683 116.175 114.554 -0.104 0.000 2.746 592 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 592 T C 1.742 176.349 174.700 -0.155 0.000 1.039 592 T CA 1.353 63.394 62.100 -0.098 0.000 1.142 592 T CB -0.176 68.662 68.868 -0.050 0.000 0.866 592 T HN 0.264 nan 8.240 nan 0.000 0.444 593 M N 0.844 120.304 119.600 -0.233 0.000 2.099 593 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 593 M C 2.233 178.308 176.300 -0.376 0.000 1.067 593 M CA 1.547 56.677 55.300 -0.284 0.000 1.124 593 M CB -0.341 32.033 32.600 -0.376 0.000 1.353 593 M HN 0.097 nan 8.290 nan 0.000 0.410 594 V N 1.175 120.739 119.914 -0.584 0.000 2.343 594 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 594 V C 2.742 178.680 176.094 -0.259 0.000 1.051 594 V CA 1.874 63.876 62.300 -0.497 0.000 1.036 594 V CB -1.507 29.954 31.823 -0.604 0.000 0.654 594 V HN 0.648 nan 8.190 nan 0.000 0.451 595 A N -0.004 122.691 122.820 -0.209 0.000 1.908 595 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 595 A C 2.424 179.946 177.584 -0.104 0.000 1.181 595 A CA 2.219 54.181 52.037 -0.125 0.000 0.627 595 A CB -0.740 18.202 19.000 -0.097 0.000 0.818 595 A HN 0.583 nan 8.150 nan 0.000 0.445 596 A N -0.327 122.425 122.820 -0.114 0.000 1.898 596 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 596 A C 2.160 179.699 177.584 -0.076 0.000 1.181 596 A CA 1.421 53.408 52.037 -0.083 0.000 0.620 596 A CB -0.590 18.364 19.000 -0.075 0.000 0.819 596 A HN 0.468 nan 8.150 nan 0.000 0.442 597 L N -0.680 120.485 121.223 -0.096 0.000 2.083 597 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 597 L C 2.855 179.688 176.870 -0.063 0.000 1.083 597 L CA 1.104 55.901 54.840 -0.072 0.000 0.752 597 L CB -0.507 41.499 42.059 -0.089 0.000 0.899 597 L HN 0.385 nan 8.230 nan 0.000 0.433 598 Q N -0.109 119.647 119.800 -0.073 0.000 2.119 598 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 598 Q C 2.224 178.198 176.000 -0.044 0.000 0.972 598 Q CA 1.616 57.386 55.803 -0.054 0.000 0.847 598 Q CB -0.311 28.393 28.738 -0.057 0.000 0.903 598 Q HN 0.513 nan 8.270 nan 0.000 0.433 599 A N -0.243 122.549 122.820 -0.048 0.000 2.235 599 A HA 0.311 4.631 4.320 -0.000 0.000 0.208 599 A C 1.361 178.922 177.584 -0.038 0.000 1.172 599 A CA 0.863 52.876 52.037 -0.040 0.000 0.786 599 A CB -0.401 18.575 19.000 -0.041 0.000 0.804 599 A HN 0.414 nan 8.150 nan 0.000 0.479 600 G N -1.021 107.755 108.800 -0.041 0.000 2.160 600 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 600 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 600 G C -0.025 174.850 174.900 -0.042 0.000 1.008 600 G CA 0.535 45.610 45.100 -0.042 0.000 0.724 600 G HN 0.664 nan 8.290 nan 0.000 0.514 601 Q N -1.092 118.683 119.800 -0.041 0.000 2.215 601 Q HA 0.639 4.979 4.340 -0.000 0.000 0.256 601 Q C 0.133 176.113 176.000 -0.034 0.000 0.972 601 Q CA -1.002 54.778 55.803 -0.038 0.000 0.889 601 Q CB 2.508 31.222 28.738 -0.040 0.000 1.281 601 Q HN 0.131 nan 8.270 nan 0.000 0.456 602 V N 3.303 123.198 119.914 -0.031 0.000 2.455 602 V HA 0.188 4.308 4.120 -0.000 0.000 0.273 602 V C -2.091 173.982 176.094 -0.035 0.000 1.045 602 V CA -1.451 60.835 62.300 -0.023 0.000 0.976 602 V CB 0.551 32.359 31.823 -0.025 0.000 0.993 602 V HN 0.651 nan 8.190 nan 0.000 0.475 603 P HA 0.244 nan 4.420 nan 0.000 0.269 603 P C -0.211 177.036 177.300 -0.089 0.000 1.209 603 P CA 0.041 63.115 63.100 -0.045 0.000 0.776 603 P CB 0.429 32.136 31.700 0.012 0.000 0.876 604 T N -0.476 114.032 114.554 -0.077 0.000 2.924 604 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 604 T C -0.737 173.918 174.700 -0.074 0.000 1.045 604 T CA -0.830 61.218 62.100 -0.087 0.000 1.015 604 T CB 1.573 70.403 68.868 -0.064 0.000 1.103 604 T HN 0.377 nan 8.240 nan 0.000 0.496 605 Q N -0.001 119.752 119.800 -0.080 0.000 2.462 605 Q HA 0.465 4.805 4.340 -0.000 0.000 0.285 605 Q C -1.322 174.641 176.000 -0.061 0.000 1.035 605 Q CA -0.938 54.834 55.803 -0.051 0.000 0.799 605 Q CB 3.224 31.941 28.738 -0.034 0.000 1.452 605 Q HN 0.715 nan 8.270 nan 0.000 0.404 606 R N 2.216 122.684 120.500 -0.053 0.000 2.320 606 R HA 0.485 4.825 4.340 -0.000 0.000 0.319 606 R C -1.519 174.699 176.300 -0.135 0.000 0.969 606 R CA -0.170 55.872 56.100 -0.097 0.000 0.857 606 R CB 0.309 30.574 30.300 -0.059 0.000 1.160 606 R HN 0.513 nan 8.270 nan 0.000 0.491 607 L N 3.539 124.640 121.223 -0.204 0.000 2.331 607 L HA 0.439 4.778 4.340 -0.000 0.000 0.275 607 L C -0.510 176.130 176.870 -0.383 0.000 1.022 607 L CA -1.019 53.709 54.840 -0.187 0.000 0.812 607 L CB 1.948 43.963 42.059 -0.074 0.000 1.257 607 L HN 0.651 nan 8.230 nan 0.000 0.435 608 H N 1.606 120.652 119.070 -0.040 0.000 2.539 608 H HA 0.346 4.902 4.556 -0.000 0.000 0.247 608 H C -0.767 174.575 175.328 0.024 0.000 1.363 608 H CA -0.546 55.501 56.048 -0.002 0.000 1.371 608 H CB 0.331 30.088 29.762 -0.008 0.000 1.438 608 H HN 0.292 nan 8.280 nan 0.000 0.523 609 R N 1.489 121.952 120.500 -0.063 0.000 2.347 609 R HA 0.031 4.371 4.340 -0.000 0.000 0.304 609 R C 0.611 176.835 176.300 -0.127 0.000 1.072 609 R CA -0.302 55.675 56.100 -0.204 0.000 0.980 609 R CB 0.585 30.573 30.300 -0.520 0.000 0.986 609 R HN 0.511 nan 8.270 nan 0.000 0.448 610 F N 4.687 124.578 119.950 -0.098 0.000 2.091 610 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 610 F C 1.901 177.651 175.800 -0.083 0.000 1.103 610 F CA 1.640 59.597 58.000 -0.071 0.000 1.228 610 F CB -0.050 38.912 39.000 -0.063 0.000 0.984 610 F HN 0.713 nan 8.300 nan 0.000 0.477 611 W N 0.777 122.002 121.300 -0.126 0.000 2.358 611 W HA -0.119 4.541 4.660 -0.000 0.000 0.303 611 W C 2.027 178.301 176.519 -0.409 0.000 1.208 611 W CA 1.156 58.219 57.345 -0.471 0.000 1.274 611 W CB -1.534 27.634 29.460 -0.487 0.000 1.138 611 W HN 0.164 nan 8.180 nan 0.000 0.515 612 A N 1.495 123.806 122.820 -0.849 0.000 1.902 612 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 612 A C 2.185 179.616 177.584 -0.255 0.000 1.181 612 A CA 1.809 53.402 52.037 -0.739 0.000 0.623 612 A CB -0.839 17.596 19.000 -0.942 0.000 0.818 612 A HN 0.328 nan 8.150 nan 0.000 0.443 613 Q N 0.134 119.776 119.800 -0.263 0.000 2.079 613 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 613 Q C 2.412 178.341 176.000 -0.118 0.000 0.974 613 Q CA 1.791 57.505 55.803 -0.148 0.000 0.840 613 Q CB -0.766 27.808 28.738 -0.274 0.000 0.898 613 Q HN 0.627 nan 8.270 nan 0.000 0.430 614 S N 1.265 116.797 115.700 -0.280 0.000 2.368 614 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 614 S C 1.912 176.567 174.600 0.092 0.000 1.029 614 S CA 1.277 59.405 58.200 -0.121 0.000 0.988 614 S CB -0.123 62.985 63.200 -0.154 0.000 0.838 614 S HN 0.361 nan 8.310 nan 0.000 0.462 615 E N 0.936 121.228 120.200 0.154 0.000 2.085 615 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 615 E C 1.656 178.387 176.600 0.218 0.000 0.994 615 E CA 1.146 57.709 56.400 0.273 0.000 0.801 615 E CB -0.334 29.633 29.700 0.445 0.000 0.743 615 E HN 0.467 nan 8.360 nan 0.000 0.453 616 F N 0.493 120.483 119.950 0.067 0.000 2.113 616 F HA -0.025 4.501 4.527 -0.000 0.000 0.297 616 F C 2.016 177.882 175.800 0.111 0.000 1.103 616 F CA 1.558 59.610 58.000 0.087 0.000 1.248 616 F CB -0.913 38.130 39.000 0.072 0.000 0.999 616 F HN 0.102 nan 8.300 nan 0.000 0.475 617 A N 0.059 122.888 122.820 0.014 0.000 1.865 617 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 617 A C 2.357 180.065 177.584 0.207 0.000 1.191 617 A CA 2.276 54.312 52.037 -0.002 0.000 0.623 617 A CB -1.467 17.530 19.000 -0.006 0.000 0.826 617 A HN 0.267 nan 8.150 nan 0.000 0.444 618 V N -0.090 119.891 119.914 0.111 0.000 2.332 618 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 618 V C 3.055 179.074 176.094 -0.124 0.000 1.055 618 V CA 2.000 64.250 62.300 -0.083 0.000 1.038 618 V CB -1.256 30.253 31.823 -0.525 0.000 0.651 618 V HN 0.641 nan 8.190 nan 0.000 0.450 619 A N 0.084 122.851 122.820 -0.088 0.000 1.940 619 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 619 A C 2.103 179.648 177.584 -0.066 0.000 1.176 619 A CA 2.024 54.034 52.037 -0.046 0.000 0.631 619 A CB -0.616 18.408 19.000 0.039 0.000 0.814 619 A HN 0.623 nan 8.150 nan 0.000 0.446 620 N N -0.159 118.469 118.700 -0.119 0.000 2.171 620 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 620 N C 1.901 177.438 175.510 0.046 0.000 1.021 620 N CA 1.349 54.363 53.050 -0.060 0.000 0.854 620 N CB -0.480 37.904 38.487 -0.170 0.000 0.994 620 N HN 0.491 nan 8.380 nan 0.000 0.426 621 G N 0.953 109.781 108.800 0.047 0.000 2.408 621 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 621 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 621 G C 1.758 176.616 174.900 -0.071 0.000 1.150 621 G CA 0.417 45.538 45.100 0.035 0.000 0.776 621 G HN 0.139 nan 8.290 nan 0.000 0.542 622 V N -0.317 119.508 119.914 -0.149 0.000 2.343 622 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 622 V C 2.258 178.216 176.094 -0.227 0.000 1.051 622 V CA 1.750 63.891 62.300 -0.265 0.000 1.036 622 V CB -0.574 31.081 31.823 -0.280 0.000 0.654 622 V HN 0.494 nan 8.190 nan 0.000 0.451 623 Y N 1.004 121.178 120.300 -0.210 0.000 2.200 623 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 623 Y C 2.385 178.214 175.900 -0.119 0.000 1.137 623 Y CA 1.387 59.378 58.100 -0.182 0.000 1.163 623 Y CB -0.390 37.849 38.460 -0.368 0.000 0.988 623 Y HN 0.168 nan 8.280 nan 0.000 0.518 624 A N 0.238 123.093 122.820 0.058 0.000 1.940 624 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 624 A C 2.219 179.775 177.584 -0.048 0.000 1.176 624 A CA 2.047 54.117 52.037 0.056 0.000 0.631 624 A CB -1.019 18.004 19.000 0.040 0.000 0.814 624 A HN 0.576 nan 8.150 nan 0.000 0.446 625 I N -0.658 119.849 120.570 -0.105 0.000 2.333 625 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 625 I C 2.091 178.050 176.117 -0.264 0.000 1.106 625 I CA 0.903 62.098 61.300 -0.174 0.000 1.411 625 I CB -0.221 37.623 38.000 -0.261 0.000 1.082 625 I HN 0.251 nan 8.210 nan 0.000 0.420 626 L N -0.745 120.240 121.223 -0.397 0.000 2.341 626 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 626 L C 0.173 176.464 176.870 -0.964 0.000 1.115 626 L CA 0.770 55.241 54.840 -0.615 0.000 0.820 626 L CB -0.017 41.624 42.059 -0.697 0.000 0.944 626 L HN 0.125 nan 8.230 nan 0.000 0.452 627 F N -0.739 118.918 119.950 -0.489 0.000 2.584 627 F HA 0.315 4.842 4.527 -0.000 0.000 0.328 627 F C -1.759 173.866 175.800 -0.293 0.000 1.407 627 F CA -1.569 56.145 58.000 -0.477 0.000 1.145 627 F CB 0.515 38.978 39.000 -0.894 0.000 1.440 627 F HN -0.196 nan 8.300 nan 0.000 0.580 628 P HA -0.115 nan 4.420 nan 0.000 0.218 628 P C 0.099 177.404 177.300 0.010 0.000 1.148 628 P CA 1.437 64.511 63.100 -0.042 0.000 0.822 628 P CB 0.288 31.950 31.700 -0.063 0.000 0.784 629 D N 0.000 120.412 120.400 0.020 0.000 6.856 629 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 629 D CA 0.000 54.026 54.000 0.043 0.000 0.868 629 D CB 0.000 40.820 40.800 0.033 0.000 0.688 629 D HN 0.000 nan 8.370 nan 0.000 0.683