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 2qjk_1_M DATA FIRST_RESID 3 DATA SEQUENCE GIPHDHYEPR TGIEKWLHSR LPIVALAYDT IMIPTPRNLN WMWIWGVVLA DATA SEQUENCE FCLVLQIVTG IVLAMHYTPH VDLAFASVEH IMRNVNGGFM LRYLHANGAS DATA SEQUENCE LFFIAVYLHI FRGLYYGSYK APREVTWIVG MLIYLAMMAT AFMGYVLPWG DATA SEQUENCE QMSFWGATVI TGLFGAIPGI GHSIQTWLLG GPAVDNATLN RFFSLHYLLP DATA SEQUENCE FVIAALVAIH IWAFHSTGNN NPTGVEVRRT SKAEAQKDTV PFWPYFIIKD DATA SEQUENCE VFALAVVLLV FFAIVGFMPN YLGHPDNYIE ANPLRTPAHI VPEWYFLPFY DATA SEQUENCE AILRAFTADV WVVQIANFIS FGIIDAKFFG VLAMFGAILV MALVPWLDTS DATA SEQUENCE PVRSGRYRPM FKIYFWLLAA DFVILTWVGA QQTTFPYDWI SLIASAYWFA DATA SEQUENCE YFLVILPILG AIEKPVAPPA TIEEDFNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.912 174.900 0.019 0.000 0.946 3 G CA 0.000 45.120 45.100 0.034 0.000 0.502 4 I N 2.573 123.168 120.570 0.042 0.000 2.472 4 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 4 I C -2.224 173.891 176.117 -0.003 0.000 1.016 4 I CA -2.407 58.914 61.300 0.036 0.000 1.348 4 I CB 0.940 38.984 38.000 0.073 0.000 1.417 4 I HN -0.157 nan 8.210 nan 0.000 0.521 5 P HA 0.283 nan 4.420 nan 0.000 0.282 5 P C -1.396 175.906 177.300 0.004 0.000 1.274 5 P CA 0.077 63.132 63.100 -0.074 0.000 0.770 5 P CB 0.343 32.022 31.700 -0.035 0.000 0.867 6 H N -0.894 118.209 119.070 0.056 0.000 2.985 6 H HA 0.627 5.182 4.556 -0.002 0.000 0.360 6 H C -1.407 173.977 175.328 0.094 0.000 1.221 6 H CA -1.484 54.619 56.048 0.092 0.000 1.121 6 H CB 0.388 30.223 29.762 0.123 0.000 1.854 6 H HN 0.166 nan 8.280 nan 0.000 0.551 7 D N -0.192 120.462 120.400 0.424 0.000 2.198 7 D HA 0.215 4.854 4.640 -0.002 0.000 0.245 7 D C 0.559 177.215 176.300 0.592 0.000 1.079 7 D CA -0.669 53.552 54.000 0.367 0.000 0.854 7 D CB 0.704 41.662 40.800 0.263 0.000 1.148 7 D HN 0.826 nan 8.370 nan 0.000 0.456 8 H N -0.411 118.907 119.070 0.414 0.000 2.174 8 H HA 0.152 4.706 4.556 -0.002 0.000 0.336 8 H C -0.378 175.034 175.328 0.140 0.000 1.810 8 H CA -1.143 55.142 56.048 0.394 0.000 1.416 8 H CB 0.103 30.067 29.762 0.337 0.000 1.688 8 H HN 0.484 nan 8.280 nan 0.000 0.576 9 Y N 0.702 120.896 120.300 -0.176 0.000 2.425 9 Y HA 0.168 4.717 4.550 -0.002 0.000 0.331 9 Y C -0.668 174.959 175.900 -0.454 0.000 1.157 9 Y CA -0.556 57.113 58.100 -0.719 0.000 1.372 9 Y CB 0.790 38.925 38.460 -0.541 0.000 1.253 9 Y HN 0.650 nan 8.280 nan 0.000 0.536 10 E N 7.564 127.277 120.200 -0.812 0.000 2.244 10 E HA 0.435 4.783 4.350 -0.002 0.000 0.260 10 E C -2.875 173.217 176.600 -0.847 0.000 0.884 10 E CA -2.732 53.216 56.400 -0.754 0.000 0.777 10 E CB 1.352 30.827 29.700 -0.375 0.000 1.197 10 E HN 0.394 nan 8.360 nan 0.000 0.416 11 P HA 0.114 nan 4.420 nan 0.000 0.267 11 P C 0.007 177.134 177.300 -0.287 0.000 1.209 11 P CA -0.102 62.674 63.100 -0.540 0.000 0.763 11 P CB 0.886 32.324 31.700 -0.437 0.000 0.816 12 R N 1.042 121.441 120.500 -0.168 0.000 2.107 12 R HA 0.179 4.518 4.340 -0.002 0.000 0.195 12 R C 0.586 176.859 176.300 -0.045 0.000 1.214 12 R CA 0.739 56.782 56.100 -0.094 0.000 1.129 12 R CB -1.051 29.211 30.300 -0.064 0.000 1.045 12 R HN 0.338 nan 8.270 nan 0.000 0.489 13 T N 0.459 115.004 114.554 -0.015 0.000 2.795 13 T HA 0.143 4.492 4.350 -0.002 0.000 0.314 13 T C 1.503 176.214 174.700 0.019 0.000 1.069 13 T CA 0.484 62.588 62.100 0.006 0.000 1.071 13 T CB 0.956 69.838 68.868 0.024 0.000 0.988 13 T HN 0.414 nan 8.240 nan 0.000 0.543 14 G N 0.445 109.258 108.800 0.022 0.000 2.404 14 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.215 14 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.215 14 G C 1.504 176.464 174.900 0.100 0.000 1.174 14 G CA 0.436 45.562 45.100 0.043 0.000 0.780 14 G HN 0.744 nan 8.290 nan 0.000 0.537 15 I N 0.639 121.254 120.570 0.075 0.000 2.185 15 I HA -0.242 3.926 4.170 -0.002 0.000 0.246 15 I C 2.763 179.014 176.117 0.223 0.000 1.088 15 I CA 1.509 62.886 61.300 0.129 0.000 1.347 15 I CB -0.317 37.724 38.000 0.068 0.000 1.041 15 I HN 0.280 nan 8.210 nan 0.000 0.415 16 E N 1.010 121.300 120.200 0.150 0.000 2.017 16 E HA -0.238 4.110 4.350 -0.002 0.000 0.193 16 E C 2.223 178.918 176.600 0.159 0.000 0.997 16 E CA 1.333 57.828 56.400 0.158 0.000 0.804 16 E CB -0.058 29.700 29.700 0.096 0.000 0.757 16 E HN 0.452 nan 8.360 nan 0.000 0.448 17 K N -0.059 120.400 120.400 0.100 0.000 2.063 17 K HA -0.213 4.105 4.320 -0.002 0.000 0.208 17 K C 1.875 178.564 176.600 0.149 0.000 1.048 17 K CA 1.483 57.812 56.287 0.069 0.000 0.928 17 K CB -0.299 32.220 32.500 0.031 0.000 0.713 17 K HN 0.243 nan 8.250 nan 0.000 0.442 18 W N 1.650 122.963 121.300 0.023 0.000 2.355 18 W HA -0.200 4.459 4.660 -0.002 0.000 0.309 18 W C 1.872 178.417 176.519 0.043 0.000 1.206 18 W CA 1.024 58.384 57.345 0.025 0.000 1.284 18 W CB -0.453 29.015 29.460 0.014 0.000 1.145 18 W HN -0.019 nan 8.180 nan 0.000 0.502 19 L N 0.306 121.652 121.223 0.205 0.000 2.017 19 L HA -0.240 4.098 4.340 -0.002 0.000 0.208 19 L C 2.781 179.628 176.870 -0.039 0.000 1.073 19 L CA 2.558 57.417 54.840 0.033 0.000 0.745 19 L CB -1.675 40.497 42.059 0.189 0.000 0.894 19 L HN 0.195 nan 8.230 nan 0.000 0.432 20 H N -0.591 118.473 119.070 -0.010 0.000 2.387 20 H HA -0.113 4.442 4.556 -0.002 0.000 0.299 20 H C 2.125 177.408 175.328 -0.075 0.000 1.099 20 H CA 1.676 57.719 56.048 -0.007 0.000 1.315 20 H CB 0.045 29.817 29.762 0.017 0.000 1.380 20 H HN 0.569 nan 8.280 nan 0.000 0.513 21 S N -0.131 115.616 115.700 0.080 0.000 2.507 21 S HA -0.015 4.454 4.470 -0.002 0.000 0.235 21 S C 2.008 176.525 174.600 -0.138 0.000 0.988 21 S CA 0.603 58.803 58.200 0.000 0.000 0.944 21 S CB 0.120 63.289 63.200 -0.052 0.000 0.762 21 S HN 0.427 nan 8.310 nan 0.000 0.526 22 R N -0.561 119.796 120.500 -0.239 0.000 2.167 22 R HA 0.474 4.813 4.340 -0.002 0.000 0.195 22 R C -0.535 175.635 176.300 -0.216 0.000 1.027 22 R CA 0.145 56.081 56.100 -0.274 0.000 1.114 22 R CB 0.134 30.161 30.300 -0.455 0.000 1.075 22 R HN 0.331 nan 8.270 nan 0.000 0.538 23 L N 2.518 123.612 121.223 -0.215 0.000 2.573 23 L HA 0.342 4.681 4.340 -0.002 0.000 0.260 23 L C -2.558 174.197 176.870 -0.193 0.000 0.997 23 L CA -1.820 52.914 54.840 -0.178 0.000 0.890 23 L CB 2.006 43.983 42.059 -0.137 0.000 1.179 23 L HN -0.119 nan 8.230 nan 0.000 0.439 24 P HA -0.024 nan 4.420 nan 0.000 0.286 24 P C 1.337 178.524 177.300 -0.188 0.000 1.577 24 P CA 0.385 63.279 63.100 -0.343 0.000 0.805 24 P CB -0.064 31.349 31.700 -0.479 0.000 1.706 25 I N -0.296 120.191 120.570 -0.139 0.000 2.361 25 I HA -0.218 3.951 4.170 -0.002 0.000 0.251 25 I C 1.762 177.799 176.117 -0.133 0.000 1.133 25 I CA 1.167 62.395 61.300 -0.119 0.000 1.413 25 I CB 0.198 38.145 38.000 -0.089 0.000 1.073 25 I HN -0.141 nan 8.210 nan 0.000 0.424 26 V N 1.285 121.118 119.914 -0.135 0.000 2.453 26 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 26 V C 2.750 178.537 176.094 -0.512 0.000 1.048 26 V CA 1.568 63.726 62.300 -0.236 0.000 1.049 26 V CB -1.250 30.494 31.823 -0.132 0.000 0.672 26 V HN 0.564 nan 8.190 nan 0.000 0.457 27 A N 0.289 122.836 122.820 -0.455 0.000 1.851 27 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 27 A C 2.200 179.695 177.584 -0.148 0.000 1.195 27 A CA 2.329 54.137 52.037 -0.381 0.000 0.622 27 A CB -0.771 18.288 19.000 0.098 0.000 0.831 27 A HN 0.423 nan 8.150 nan 0.000 0.444 28 L N -0.216 120.942 121.223 -0.109 0.000 1.978 28 L HA -0.239 4.100 4.340 -0.002 0.000 0.218 28 L C 2.829 179.644 176.870 -0.091 0.000 1.075 28 L CA 2.676 57.465 54.840 -0.086 0.000 0.767 28 L CB -0.855 41.132 42.059 -0.121 0.000 0.890 28 L HN 0.421 nan 8.230 nan 0.000 0.434 29 A N -1.715 121.034 122.820 -0.118 0.000 1.927 29 A HA -0.343 3.975 4.320 -0.002 0.000 0.220 29 A C 2.262 179.806 177.584 -0.067 0.000 1.185 29 A CA 2.243 54.221 52.037 -0.098 0.000 0.639 29 A CB -1.312 17.624 19.000 -0.106 0.000 0.820 29 A HN 0.700 nan 8.150 nan 0.000 0.451 30 Y N 1.291 121.453 120.300 -0.230 0.000 2.070 30 Y HA -0.249 4.300 4.550 -0.002 0.000 0.279 30 Y C 1.987 177.849 175.900 -0.063 0.000 1.134 30 Y CA 2.239 60.234 58.100 -0.176 0.000 1.113 30 Y CB -0.402 37.881 38.460 -0.295 0.000 0.981 30 Y HN 0.378 nan 8.280 nan 0.000 0.487 31 D N -0.743 119.671 120.400 0.023 0.000 2.239 31 D HA -0.185 4.454 4.640 -0.002 0.000 0.202 31 D C 1.989 178.244 176.300 -0.075 0.000 0.993 31 D CA 1.892 55.857 54.000 -0.059 0.000 0.874 31 D CB -0.416 40.444 40.800 0.100 0.000 0.922 31 D HN 0.432 nan 8.370 nan 0.000 0.464 32 T N 0.308 114.814 114.554 -0.081 0.000 2.937 32 T HA -0.018 4.331 4.350 -0.002 0.000 0.260 32 T C 1.757 176.494 174.700 0.061 0.000 1.051 32 T CA 0.090 62.133 62.100 -0.094 0.000 1.141 32 T CB 0.154 68.909 68.868 -0.188 0.000 0.879 32 T HN 0.025 nan 8.240 nan 0.000 0.459 33 I N 0.463 121.059 120.570 0.043 0.000 3.728 33 I HA 0.246 4.415 4.170 -0.002 0.000 0.307 33 I C 1.209 177.480 176.117 0.257 0.000 1.276 33 I CA 0.556 61.995 61.300 0.233 0.000 1.285 33 I CB 0.000 38.086 38.000 0.143 0.000 1.038 33 I HN 0.099 nan 8.210 nan 0.000 0.445 34 M N -0.501 119.076 119.600 -0.037 0.000 2.331 34 M HA 0.291 4.770 4.480 -0.002 0.000 0.266 34 M C 0.846 177.177 176.300 0.052 0.000 1.055 34 M CA -0.238 55.028 55.300 -0.057 0.000 1.048 34 M CB -0.157 32.099 32.600 -0.574 0.000 1.460 34 M HN -0.007 nan 8.290 nan 0.000 0.519 35 I N 5.251 125.850 120.570 0.049 0.000 3.163 35 I HA -0.098 4.071 4.170 -0.002 0.000 0.332 35 I C -1.757 174.454 176.117 0.156 0.000 1.205 35 I CA -0.352 60.995 61.300 0.078 0.000 1.473 35 I CB 0.712 38.743 38.000 0.051 0.000 1.300 35 I HN -0.016 nan 8.210 nan 0.000 0.532 36 P HA 0.102 nan 4.420 nan 0.000 0.271 36 P C -1.165 176.216 177.300 0.135 0.000 1.226 36 P CA -0.033 63.156 63.100 0.149 0.000 0.765 36 P CB 0.635 32.410 31.700 0.126 0.000 0.835 37 T N 5.350 120.027 114.554 0.205 0.000 2.848 37 T HA 0.378 4.727 4.350 -0.002 0.000 0.285 37 T C -2.599 172.193 174.700 0.152 0.000 0.995 37 T CA -1.920 60.299 62.100 0.197 0.000 0.970 37 T CB 1.191 70.277 68.868 0.363 0.000 0.976 37 T HN 0.266 nan 8.240 nan 0.000 0.441 38 P HA -0.015 nan 4.420 nan 0.000 0.261 38 P C 0.478 177.728 177.300 -0.084 0.000 1.158 38 P CA 0.259 63.298 63.100 -0.102 0.000 0.758 38 P CB 0.798 32.398 31.700 -0.167 0.000 0.763 39 R N 2.920 123.228 120.500 -0.320 0.000 2.115 39 R HA -0.127 4.212 4.340 -0.002 0.000 0.230 39 R C 1.888 178.020 176.300 -0.280 0.000 1.111 39 R CA 1.542 57.297 56.100 -0.574 0.000 0.976 39 R CB -0.529 28.774 30.300 -1.662 0.000 0.870 39 R HN 0.582 nan 8.270 nan 0.000 0.445 40 N N 1.606 120.196 118.700 -0.182 0.000 2.512 40 N HA -0.106 4.633 4.740 -0.002 0.000 0.183 40 N C 0.260 175.662 175.510 -0.178 0.000 1.073 40 N CA 0.447 53.478 53.050 -0.032 0.000 0.911 40 N CB -0.378 38.093 38.487 -0.027 0.000 0.964 40 N HN 0.174 nan 8.380 nan 0.000 0.447 41 L N 2.093 123.128 121.223 -0.313 0.000 2.678 41 L HA -0.138 4.201 4.340 -0.002 0.000 0.285 41 L C 0.667 177.369 176.870 -0.280 0.000 1.233 41 L CA 0.100 54.572 54.840 -0.614 0.000 0.920 41 L CB -0.404 41.254 42.059 -0.668 0.000 1.176 41 L HN 0.360 nan 8.230 nan 0.000 0.495 42 N N 1.500 120.047 118.700 -0.255 0.000 2.643 42 N HA 0.154 4.893 4.740 -0.002 0.000 0.305 42 N C 0.427 176.127 175.510 0.317 0.000 1.283 42 N CA -0.662 52.387 53.050 -0.002 0.000 0.946 42 N CB 0.100 38.640 38.487 0.088 0.000 1.149 42 N HN 0.516 nan 8.380 nan 0.000 0.600 43 W N -1.238 120.197 121.300 0.225 0.000 2.424 43 W HA -0.025 4.634 4.660 -0.002 0.000 0.264 43 W C 1.131 177.798 176.519 0.247 0.000 1.229 43 W CA -0.094 57.365 57.345 0.189 0.000 1.208 43 W CB 0.016 29.580 29.460 0.173 0.000 1.127 43 W HN 0.318 nan 8.180 nan 0.000 0.588 44 M N -1.228 118.779 119.600 0.678 0.000 2.628 44 M HA -0.061 4.417 4.480 -0.002 0.000 0.232 44 M C 0.895 177.478 176.300 0.471 0.000 1.128 44 M CA 0.708 56.395 55.300 0.645 0.000 1.040 44 M CB -0.892 32.037 32.600 0.548 0.000 1.608 44 M HN 0.294 nan 8.290 nan 0.000 0.507 45 W N 0.191 121.583 121.300 0.152 0.000 3.220 45 W HA 0.130 4.788 4.660 -0.002 0.000 0.328 45 W C 1.671 178.196 176.519 0.011 0.000 1.205 45 W CA 0.133 57.520 57.345 0.070 0.000 1.773 45 W CB 0.275 29.709 29.460 -0.043 0.000 1.086 45 W HN 0.234 nan 8.180 nan 0.000 0.622 46 I N -3.239 117.346 120.570 0.025 0.000 2.617 46 I HA -0.099 4.069 4.170 -0.002 0.000 0.256 46 I C 1.856 177.794 176.117 -0.299 0.000 1.167 46 I CA 0.987 62.176 61.300 -0.184 0.000 1.469 46 I CB -0.807 36.944 38.000 -0.415 0.000 1.098 46 I HN -0.197 nan 8.210 nan 0.000 0.436 47 W N 2.379 123.752 121.300 0.122 0.000 2.325 47 W HA -0.097 4.562 4.660 -0.002 0.000 0.299 47 W C 2.723 179.205 176.519 -0.062 0.000 1.215 47 W CA 1.362 58.745 57.345 0.063 0.000 1.244 47 W CB -0.976 28.568 29.460 0.140 0.000 1.140 47 W HN 0.233 nan 8.180 nan 0.000 0.523 48 G N 0.278 109.124 108.800 0.075 0.000 2.491 48 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 48 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 48 G C 1.525 176.438 174.900 0.022 0.000 1.180 48 G CA 1.761 46.806 45.100 -0.091 0.000 0.774 48 G HN 0.188 nan 8.290 nan 0.000 0.562 49 V N 0.425 120.382 119.914 0.073 0.000 2.358 49 V HA -0.160 3.958 4.120 -0.002 0.000 0.246 49 V C 3.120 179.262 176.094 0.079 0.000 1.047 49 V CA 1.544 63.905 62.300 0.102 0.000 1.035 49 V CB -0.154 31.739 31.823 0.117 0.000 0.658 49 V HN 0.262 nan 8.190 nan 0.000 0.452 50 V N -0.178 119.753 119.914 0.029 0.000 2.380 50 V HA -0.318 3.801 4.120 -0.002 0.000 0.251 50 V C 2.256 178.411 176.094 0.102 0.000 1.063 50 V CA 2.065 64.394 62.300 0.048 0.000 1.055 50 V CB -0.700 31.186 31.823 0.105 0.000 0.657 50 V HN 0.444 nan 8.190 nan 0.000 0.455 51 L N -0.178 121.101 121.223 0.094 0.000 2.005 51 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 51 L C 2.810 179.667 176.870 -0.023 0.000 1.072 51 L CA 1.510 56.398 54.840 0.080 0.000 0.744 51 L CB -0.904 41.196 42.059 0.067 0.000 0.895 51 L HN 0.338 nan 8.230 nan 0.000 0.433 52 A N 0.339 123.183 122.820 0.039 0.000 1.882 52 A HA -0.368 3.951 4.320 -0.002 0.000 0.220 52 A C 2.190 179.743 177.584 -0.052 0.000 1.253 52 A CA 2.438 54.492 52.037 0.029 0.000 0.664 52 A CB -1.345 17.718 19.000 0.105 0.000 0.838 52 A HN 0.429 nan 8.150 nan 0.000 0.460 53 F N 0.411 120.293 119.950 -0.114 0.000 2.063 53 F HA -0.342 4.184 4.527 -0.002 0.000 0.298 53 F C 2.602 178.243 175.800 -0.264 0.000 1.105 53 F CA 1.960 59.877 58.000 -0.137 0.000 1.215 53 F CB -0.854 38.082 39.000 -0.106 0.000 0.972 53 F HN 0.349 nan 8.300 nan 0.000 0.483 54 C N 0.010 119.157 119.300 -0.255 0.000 2.398 54 C HA -0.202 4.257 4.460 -0.002 0.000 0.276 54 C C 2.656 177.110 174.990 -0.892 0.000 1.222 54 C CA 1.106 59.736 59.018 -0.647 0.000 1.746 54 C CB -1.548 25.635 27.740 -0.929 0.000 2.039 54 C HN 0.668 nan 8.230 nan 0.000 0.470 55 L N 0.889 121.609 121.223 -0.838 0.000 1.989 55 L HA -0.130 4.208 4.340 -0.002 0.000 0.211 55 L C 2.522 179.146 176.870 -0.409 0.000 1.071 55 L CA 2.043 56.531 54.840 -0.586 0.000 0.749 55 L CB -0.926 40.968 42.059 -0.275 0.000 0.890 55 L HN 0.232 nan 8.230 nan 0.000 0.431 56 V N -0.533 119.162 119.914 -0.365 0.000 2.233 56 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 56 V C 2.501 178.380 176.094 -0.359 0.000 1.050 56 V CA 1.781 63.896 62.300 -0.309 0.000 1.010 56 V CB -0.958 30.693 31.823 -0.287 0.000 0.637 56 V HN 0.559 nan 8.190 nan 0.000 0.444 57 L N 0.341 121.235 121.223 -0.548 0.000 1.991 57 L HA -0.276 4.062 4.340 -0.002 0.000 0.221 57 L C 2.548 179.280 176.870 -0.230 0.000 1.079 57 L CA 2.178 56.750 54.840 -0.448 0.000 0.778 57 L CB -1.013 40.703 42.059 -0.571 0.000 0.893 57 L HN 0.307 nan 8.230 nan 0.000 0.437 58 Q N -0.282 119.357 119.800 -0.268 0.000 2.112 58 Q HA -0.200 4.139 4.340 -0.002 0.000 0.206 58 Q C 2.389 178.357 176.000 -0.054 0.000 0.987 58 Q CA 2.451 58.184 55.803 -0.115 0.000 0.858 58 Q CB -0.489 28.098 28.738 -0.252 0.000 0.905 58 Q HN 0.693 nan 8.270 nan 0.000 0.420 59 I N 0.240 120.700 120.570 -0.184 0.000 2.252 59 I HA -0.208 3.960 4.170 -0.002 0.000 0.245 59 I C 2.457 178.485 176.117 -0.147 0.000 1.102 59 I CA 1.050 62.223 61.300 -0.211 0.000 1.385 59 I CB -0.509 37.348 38.000 -0.237 0.000 1.064 59 I HN 0.085 nan 8.210 nan 0.000 0.414 60 V N -0.216 119.631 119.914 -0.112 0.000 2.283 60 V HA -0.221 3.898 4.120 -0.002 0.000 0.243 60 V C 2.552 178.609 176.094 -0.062 0.000 1.039 60 V CA 2.305 64.565 62.300 -0.068 0.000 1.016 60 V CB -1.621 30.169 31.823 -0.056 0.000 0.650 60 V HN 0.554 nan 8.190 nan 0.000 0.449 61 T N -1.212 113.316 114.554 -0.044 0.000 2.803 61 T HA -0.047 4.301 4.350 -0.002 0.000 0.269 61 T C 1.997 176.599 174.700 -0.163 0.000 1.052 61 T CA 1.676 63.756 62.100 -0.034 0.000 1.136 61 T CB -1.337 67.573 68.868 0.071 0.000 0.864 61 T HN 0.805 nan 8.240 nan 0.000 0.467 62 G N 1.977 110.643 108.800 -0.223 0.000 2.484 62 G HA2 -0.055 3.903 3.960 -0.002 0.000 0.215 62 G HA3 -0.055 3.903 3.960 -0.002 0.000 0.215 62 G C 1.523 176.240 174.900 -0.304 0.000 1.219 62 G CA 0.773 45.618 45.100 -0.423 0.000 0.791 62 G HN 0.546 nan 8.290 nan 0.000 0.550 63 I N 0.588 121.022 120.570 -0.226 0.000 2.145 63 I HA -0.239 3.930 4.170 -0.002 0.000 0.244 63 I C 2.825 178.928 176.117 -0.023 0.000 1.075 63 I CA 0.858 62.092 61.300 -0.111 0.000 1.332 63 I CB -0.572 37.431 38.000 0.004 0.000 1.033 63 I HN 0.037 nan 8.210 nan 0.000 0.410 64 V N 1.176 121.080 119.914 -0.017 0.000 2.231 64 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 64 V C 2.465 178.627 176.094 0.112 0.000 1.054 64 V CA 2.036 64.366 62.300 0.051 0.000 1.015 64 V CB -0.628 31.218 31.823 0.037 0.000 0.638 64 V HN 0.357 nan 8.190 nan 0.000 0.444 65 L N 0.108 121.352 121.223 0.035 0.000 2.043 65 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 65 L C 2.695 179.655 176.870 0.151 0.000 1.075 65 L CA 1.723 56.613 54.840 0.083 0.000 0.752 65 L CB -0.813 41.192 42.059 -0.089 0.000 0.891 65 L HN 0.395 nan 8.230 nan 0.000 0.432 66 A N -0.311 122.562 122.820 0.088 0.000 2.032 66 A HA -0.251 4.068 4.320 -0.002 0.000 0.221 66 A C 2.216 179.919 177.584 0.198 0.000 1.165 66 A CA 1.912 54.090 52.037 0.235 0.000 0.645 66 A CB -0.562 18.542 19.000 0.174 0.000 0.807 66 A HN 0.471 nan 8.150 nan 0.000 0.453 67 M N -1.392 118.231 119.600 0.040 0.000 2.557 67 M HA -0.021 4.458 4.480 -0.002 0.000 0.259 67 M C 1.077 177.091 176.300 -0.476 0.000 1.086 67 M CA 0.879 56.059 55.300 -0.201 0.000 1.096 67 M CB -0.235 32.173 32.600 -0.321 0.000 1.424 67 M HN 0.474 nan 8.290 nan 0.000 0.488 68 H N -2.614 116.531 119.070 0.124 0.000 3.241 68 H HA 0.178 4.732 4.556 -0.002 0.000 0.260 68 H C -0.336 175.058 175.328 0.109 0.000 1.084 68 H CA -0.214 55.906 56.048 0.120 0.000 1.203 68 H CB 0.390 30.244 29.762 0.153 0.000 1.524 68 H HN 0.239 nan 8.280 nan 0.000 0.521 69 Y N 2.468 122.808 120.300 0.067 0.000 2.309 69 Y HA 0.241 4.790 4.550 -0.002 0.000 0.327 69 Y C -0.160 175.645 175.900 -0.158 0.000 1.172 69 Y CA 0.122 58.211 58.100 -0.017 0.000 1.280 69 Y CB 1.043 39.508 38.460 0.009 0.000 1.234 69 Y HN -0.211 nan 8.280 nan 0.000 0.512 70 T N 8.719 122.650 114.554 -1.038 0.000 2.864 70 T HA 0.247 4.595 4.350 -0.002 0.000 0.310 70 T C -2.817 171.210 174.700 -1.122 0.000 1.040 70 T CA -1.419 60.182 62.100 -0.832 0.000 0.977 70 T CB 0.992 69.564 68.868 -0.493 0.000 0.976 70 T HN 0.434 nan 8.240 nan 0.000 0.459 71 P HA 0.127 nan 4.420 nan 0.000 0.256 71 P C -0.703 176.433 177.300 -0.272 0.000 1.688 71 P CA 0.128 62.953 63.100 -0.458 0.000 1.162 71 P CB -0.167 31.262 31.700 -0.450 0.000 1.870 72 H N 3.434 122.225 119.070 -0.465 0.000 3.212 72 H HA 0.008 4.563 4.556 -0.002 0.000 0.306 72 H C 1.028 176.078 175.328 -0.464 0.000 1.198 72 H CA -0.242 55.556 56.048 -0.417 0.000 1.532 72 H CB 1.104 30.679 29.762 -0.312 0.000 2.133 72 H HN -0.014 nan 8.280 nan 0.000 0.395 73 V N 1.940 121.400 119.914 -0.758 0.000 2.285 73 V HA -0.409 3.710 4.120 -0.002 0.000 0.259 73 V C 1.714 177.679 176.094 -0.215 0.000 1.088 73 V CA 2.575 64.424 62.300 -0.753 0.000 1.098 73 V CB -0.485 30.937 31.823 -0.669 0.000 0.738 73 V HN 0.654 nan 8.190 nan 0.000 0.461 74 D N 0.135 120.571 120.400 0.061 0.000 2.218 74 D HA -0.023 4.616 4.640 -0.002 0.000 0.204 74 D C 1.999 178.317 176.300 0.029 0.000 0.976 74 D CA 2.096 56.151 54.000 0.091 0.000 0.853 74 D CB 0.003 40.888 40.800 0.142 0.000 0.939 74 D HN 0.604 nan 8.370 nan 0.000 0.481 75 L N -0.148 121.069 121.223 -0.009 0.000 2.435 75 L HA 0.231 4.570 4.340 -0.002 0.000 0.195 75 L C 2.473 179.284 176.870 -0.098 0.000 1.072 75 L CA 0.477 55.262 54.840 -0.092 0.000 0.833 75 L CB -0.667 41.272 42.059 -0.199 0.000 1.081 75 L HN -0.157 nan 8.230 nan 0.000 0.485 76 A N 1.208 123.906 122.820 -0.203 0.000 1.853 76 A HA -0.402 3.917 4.320 -0.002 0.000 0.255 76 A C 2.141 179.774 177.584 0.080 0.000 2.273 76 A CA 2.955 54.861 52.037 -0.218 0.000 0.797 76 A CB -1.514 17.385 19.000 -0.168 0.000 0.844 76 A HN 0.433 nan 8.150 nan 0.000 0.520 77 F N 0.484 120.471 119.950 0.062 0.000 2.075 77 F HA 0.013 4.539 4.527 -0.002 0.000 0.297 77 F C 2.687 178.544 175.800 0.096 0.000 1.113 77 F CA 1.525 59.603 58.000 0.130 0.000 1.218 77 F CB -0.863 38.226 39.000 0.150 0.000 0.984 77 F HN 0.342 nan 8.300 nan 0.000 0.472 78 A N -0.534 122.353 122.820 0.110 0.000 1.873 78 A HA -0.293 4.025 4.320 -0.002 0.000 0.218 78 A C 2.386 179.951 177.584 -0.032 0.000 1.193 78 A CA 2.428 54.464 52.037 -0.002 0.000 0.629 78 A CB -1.694 17.326 19.000 0.034 0.000 0.826 78 A HN 0.512 nan 8.150 nan 0.000 0.447 79 S N -0.696 114.976 115.700 -0.046 0.000 2.393 79 S HA -0.211 4.257 4.470 -0.002 0.000 0.234 79 S C 1.850 176.495 174.600 0.075 0.000 1.064 79 S CA 2.279 60.448 58.200 -0.052 0.000 1.088 79 S CB -0.666 62.394 63.200 -0.233 0.000 0.939 79 S HN 0.387 nan 8.310 nan 0.000 0.448 80 V N 1.585 121.528 119.914 0.049 0.000 2.453 80 V HA -0.003 4.116 4.120 -0.002 0.000 0.247 80 V C 2.819 178.888 176.094 -0.041 0.000 1.048 80 V CA 1.683 64.016 62.300 0.055 0.000 1.049 80 V CB -0.686 31.175 31.823 0.065 0.000 0.672 80 V HN 0.411 nan 8.190 nan 0.000 0.457 81 E N -0.123 119.987 120.200 -0.150 0.000 2.106 81 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 81 E C 2.073 178.646 176.600 -0.045 0.000 0.984 81 E CA 1.444 57.761 56.400 -0.138 0.000 0.806 81 E CB -0.310 29.267 29.700 -0.205 0.000 0.750 81 E HN 0.826 nan 8.360 nan 0.000 0.458 82 H N 1.058 120.081 119.070 -0.078 0.000 2.265 82 H HA -0.100 4.454 4.556 -0.002 0.000 0.295 82 H C 2.145 177.445 175.328 -0.046 0.000 1.084 82 H CA 2.308 58.328 56.048 -0.047 0.000 1.261 82 H CB -0.430 29.312 29.762 -0.033 0.000 1.360 82 H HN 0.071 nan 8.280 nan 0.000 0.487 83 I N -0.167 120.351 120.570 -0.087 0.000 2.194 83 I HA -0.335 3.833 4.170 -0.002 0.000 0.246 83 I C 2.237 178.247 176.117 -0.178 0.000 1.093 83 I CA 1.294 62.495 61.300 -0.166 0.000 1.355 83 I CB -0.363 37.628 38.000 -0.015 0.000 1.046 83 I HN 0.408 nan 8.210 nan 0.000 0.413 84 M N 0.255 119.788 119.600 -0.112 0.000 2.067 84 M HA -0.169 4.310 4.480 -0.002 0.000 0.260 84 M C 2.405 178.682 176.300 -0.039 0.000 1.069 84 M CA 1.926 57.184 55.300 -0.070 0.000 1.117 84 M CB -1.137 31.418 32.600 -0.074 0.000 1.334 84 M HN 0.206 nan 8.290 nan 0.000 0.407 85 R N -0.662 119.785 120.500 -0.090 0.000 2.161 85 R HA 0.002 4.340 4.340 -0.002 0.000 0.213 85 R C 1.635 177.867 176.300 -0.114 0.000 1.055 85 R CA 0.806 56.858 56.100 -0.079 0.000 0.996 85 R CB 0.012 30.272 30.300 -0.066 0.000 0.901 85 R HN 0.432 nan 8.270 nan 0.000 0.456 86 N N -0.218 118.331 118.700 -0.252 0.000 2.684 86 N HA 0.043 4.781 4.740 -0.002 0.000 0.220 86 N C 0.262 175.610 175.510 -0.270 0.000 1.037 86 N CA 0.127 53.008 53.050 -0.281 0.000 0.975 86 N CB -0.067 38.168 38.487 -0.420 0.000 1.426 86 N HN -0.171 nan 8.380 nan 0.000 0.450 87 V N 3.873 123.541 119.914 -0.411 0.000 2.843 87 V HA -0.096 4.022 4.120 -0.002 0.000 0.305 87 V C 0.402 176.362 176.094 -0.222 0.000 1.120 87 V CA -0.060 62.026 62.300 -0.356 0.000 1.254 87 V CB -0.088 31.380 31.823 -0.591 0.000 0.901 87 V HN 0.279 nan 8.190 nan 0.000 0.503 88 N N 4.235 122.837 118.700 -0.165 0.000 2.423 88 N HA 0.136 4.875 4.740 -0.002 0.000 0.275 88 N C 1.166 176.579 175.510 -0.161 0.000 1.283 88 N CA 1.105 54.093 53.050 -0.104 0.000 0.932 88 N CB 0.706 39.157 38.487 -0.060 0.000 1.185 88 N HN 1.142 nan 8.380 nan 0.000 0.483 89 G N 1.653 110.332 108.800 -0.202 0.000 2.143 89 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.248 89 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.248 89 G C 1.196 175.755 174.900 -0.568 0.000 0.991 89 G CA 0.437 45.245 45.100 -0.485 0.000 0.689 89 G HN 0.681 nan 8.290 nan 0.000 0.522 90 G N 1.072 109.651 108.800 -0.370 0.000 2.459 90 G HA2 0.034 3.993 3.960 -0.002 0.000 0.217 90 G HA3 0.034 3.993 3.960 -0.002 0.000 0.217 90 G C 1.593 176.308 174.900 -0.309 0.000 1.183 90 G CA 1.612 46.535 45.100 -0.296 0.000 0.776 90 G HN 1.232 nan 8.290 nan 0.000 0.552 91 F N 0.851 120.703 119.950 -0.163 0.000 2.115 91 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 91 F C 2.317 178.010 175.800 -0.179 0.000 1.092 91 F CA 1.924 59.783 58.000 -0.235 0.000 1.245 91 F CB -0.711 38.188 39.000 -0.169 0.000 0.995 91 F HN 0.186 nan 8.300 nan 0.000 0.481 92 M N 0.381 119.324 119.600 -1.095 0.000 2.394 92 M HA 0.077 4.555 4.480 -0.002 0.000 0.264 92 M C 1.616 177.826 176.300 -0.150 0.000 1.073 92 M CA 1.447 56.493 55.300 -0.423 0.000 1.111 92 M CB -0.454 31.788 32.600 -0.597 0.000 1.401 92 M HN 0.339 nan 8.290 nan 0.000 0.448 93 L N -1.252 119.845 121.223 -0.210 0.000 2.068 93 L HA -0.082 4.256 4.340 -0.002 0.000 0.204 93 L C 2.696 179.581 176.870 0.026 0.000 1.076 93 L CA 0.625 55.425 54.840 -0.066 0.000 0.753 93 L CB -0.785 41.216 42.059 -0.096 0.000 0.910 93 L HN 0.227 nan 8.230 nan 0.000 0.439 94 R N 0.328 120.814 120.500 -0.023 0.000 2.132 94 R HA -0.246 4.092 4.340 -0.002 0.000 0.233 94 R C 2.359 178.779 176.300 0.201 0.000 1.125 94 R CA 2.144 58.272 56.100 0.047 0.000 0.914 94 R CB -1.022 29.231 30.300 -0.079 0.000 0.845 94 R HN 0.201 nan 8.270 nan 0.000 0.431 95 Y N 1.030 121.418 120.300 0.148 0.000 2.139 95 Y HA -0.225 4.324 4.550 -0.002 0.000 0.282 95 Y C 2.532 178.511 175.900 0.132 0.000 1.179 95 Y CA 1.143 59.333 58.100 0.149 0.000 1.161 95 Y CB -0.905 37.635 38.460 0.133 0.000 0.970 95 Y HN 0.081 nan 8.280 nan 0.000 0.511 96 L N -1.486 119.897 121.223 0.268 0.000 2.046 96 L HA -0.265 4.074 4.340 -0.002 0.000 0.208 96 L C 2.469 179.524 176.870 0.307 0.000 1.077 96 L CA 1.737 56.715 54.840 0.230 0.000 0.747 96 L CB -0.529 41.628 42.059 0.164 0.000 0.896 96 L HN 0.238 nan 8.230 nan 0.000 0.432 97 H N -0.433 118.733 119.070 0.161 0.000 2.353 97 H HA -0.136 4.419 4.556 -0.002 0.000 0.300 97 H C 2.032 177.468 175.328 0.179 0.000 1.090 97 H CA 1.558 57.682 56.048 0.128 0.000 1.327 97 H CB 0.063 29.880 29.762 0.092 0.000 1.383 97 H HN 0.334 nan 8.280 nan 0.000 0.508 98 A N 0.605 123.584 122.820 0.265 0.000 1.832 98 A HA -0.178 4.141 4.320 -0.002 0.000 0.214 98 A C 2.250 179.988 177.584 0.257 0.000 1.200 98 A CA 1.543 53.727 52.037 0.244 0.000 0.610 98 A CB -0.621 18.575 19.000 0.327 0.000 0.842 98 A HN 0.580 nan 8.150 nan 0.000 0.444 99 N N 0.180 119.070 118.700 0.317 0.000 2.430 99 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 99 N C 1.697 177.455 175.510 0.413 0.000 1.032 99 N CA 1.165 54.449 53.050 0.390 0.000 0.893 99 N CB -0.378 38.333 38.487 0.373 0.000 0.957 99 N HN 0.547 nan 8.380 nan 0.000 0.442 100 G N 0.988 109.961 108.800 0.288 0.000 2.418 100 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.217 100 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.217 100 G C 1.722 176.617 174.900 -0.008 0.000 1.158 100 G CA 0.951 46.074 45.100 0.038 0.000 0.771 100 G HN 0.394 nan 8.290 nan 0.000 0.545 101 A N 0.958 123.798 122.820 0.033 0.000 1.865 101 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 101 A C 2.719 180.378 177.584 0.126 0.000 1.191 101 A CA 2.367 54.414 52.037 0.017 0.000 0.623 101 A CB -0.829 18.187 19.000 0.027 0.000 0.826 101 A HN 0.321 nan 8.150 nan 0.000 0.444 102 S N -0.420 115.497 115.700 0.361 0.000 2.365 102 S HA -0.216 4.253 4.470 -0.002 0.000 0.221 102 S C 1.909 176.812 174.600 0.506 0.000 1.037 102 S CA 1.647 60.245 58.200 0.664 0.000 1.060 102 S CB -0.672 62.963 63.200 0.725 0.000 0.974 102 S HN 0.540 nan 8.310 nan 0.000 0.427 103 L N 1.273 122.672 121.223 0.293 0.000 2.021 103 L HA -0.146 4.192 4.340 -0.002 0.000 0.215 103 L C 2.020 178.991 176.870 0.169 0.000 1.074 103 L CA 1.830 56.759 54.840 0.149 0.000 0.760 103 L CB -0.886 41.063 42.059 -0.183 0.000 0.889 103 L HN 0.250 nan 8.230 nan 0.000 0.433 104 F N -0.600 119.265 119.950 -0.141 0.000 2.120 104 F HA -0.275 4.250 4.527 -0.002 0.000 0.300 104 F C 2.149 177.712 175.800 -0.396 0.000 1.095 104 F CA 1.541 59.353 58.000 -0.314 0.000 1.249 104 F CB -0.859 37.839 39.000 -0.503 0.000 0.995 104 F HN 0.138 nan 8.300 nan 0.000 0.480 105 F N -0.043 119.864 119.950 -0.072 0.000 2.118 105 F HA -0.064 4.461 4.527 -0.002 0.000 0.293 105 F C 2.491 178.255 175.800 -0.059 0.000 1.102 105 F CA 1.082 58.900 58.000 -0.303 0.000 1.247 105 F CB -1.132 37.574 39.000 -0.491 0.000 1.017 105 F HN -0.201 nan 8.300 nan 0.000 0.475 106 I N 0.152 121.042 120.570 0.532 0.000 2.227 106 I HA -0.443 3.726 4.170 -0.002 0.000 0.250 106 I C 2.527 178.727 176.117 0.138 0.000 1.087 106 I CA 1.428 62.994 61.300 0.444 0.000 1.352 106 I CB -0.809 37.390 38.000 0.331 0.000 1.043 106 I HN 0.164 nan 8.210 nan 0.000 0.425 107 A N 0.584 123.470 122.820 0.110 0.000 1.841 107 A HA -0.151 4.168 4.320 -0.002 0.000 0.214 107 A C 2.391 179.998 177.584 0.039 0.000 1.195 107 A CA 2.106 54.192 52.037 0.082 0.000 0.611 107 A CB -1.080 18.072 19.000 0.252 0.000 0.835 107 A HN 0.288 nan 8.150 nan 0.000 0.443 108 V N -2.206 117.694 119.914 -0.024 0.000 2.282 108 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 108 V C 2.392 178.499 176.094 0.022 0.000 1.057 108 V CA 2.119 64.393 62.300 -0.043 0.000 1.032 108 V CB -1.761 29.940 31.823 -0.203 0.000 0.645 108 V HN 0.523 nan 8.190 nan 0.000 0.447 109 Y N 0.691 121.076 120.300 0.141 0.000 2.128 109 Y HA -0.098 4.451 4.550 -0.002 0.000 0.284 109 Y C 2.464 178.411 175.900 0.078 0.000 1.154 109 Y CA 1.049 59.195 58.100 0.076 0.000 1.149 109 Y CB -1.040 37.576 38.460 0.260 0.000 0.976 109 Y HN 0.163 nan 8.280 nan 0.000 0.505 110 L N -1.294 119.990 121.223 0.102 0.000 2.046 110 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 110 L C 2.464 179.337 176.870 0.005 0.000 1.077 110 L CA 1.819 56.575 54.840 -0.141 0.000 0.747 110 L CB -0.686 40.800 42.059 -0.955 0.000 0.896 110 L HN 0.253 nan 8.230 nan 0.000 0.432 111 H N 0.437 119.481 119.070 -0.042 0.000 2.319 111 H HA -0.172 4.383 4.556 -0.002 0.000 0.299 111 H C 2.123 177.500 175.328 0.082 0.000 1.092 111 H CA 2.041 58.139 56.048 0.084 0.000 1.302 111 H CB -0.094 29.732 29.762 0.107 0.000 1.373 111 H HN 0.184 nan 8.280 nan 0.000 0.497 112 I N -0.899 119.702 120.570 0.053 0.000 2.142 112 I HA -0.265 3.904 4.170 -0.002 0.000 0.240 112 I C 1.911 178.073 176.117 0.074 0.000 1.078 112 I CA 1.231 62.517 61.300 -0.025 0.000 1.343 112 I CB -0.447 37.436 38.000 -0.196 0.000 1.046 112 I HN 0.153 nan 8.210 nan 0.000 0.405 113 F N 0.988 121.016 119.950 0.129 0.000 2.161 113 F HA -0.196 4.330 4.527 -0.002 0.000 0.300 113 F C 2.656 178.628 175.800 0.287 0.000 1.089 113 F CA 1.308 59.414 58.000 0.177 0.000 1.282 113 F CB -0.607 38.416 39.000 0.038 0.000 1.010 113 F HN -0.004 nan 8.300 nan 0.000 0.485 114 R N 1.171 121.888 120.500 0.361 0.000 2.080 114 R HA -0.149 4.190 4.340 -0.002 0.000 0.236 114 R C 2.401 178.883 176.300 0.303 0.000 1.137 114 R CA 1.848 58.128 56.100 0.300 0.000 0.943 114 R CB -1.485 28.875 30.300 0.100 0.000 0.846 114 R HN 0.372 nan 8.270 nan 0.000 0.431 115 G N 1.384 110.303 108.800 0.199 0.000 2.446 115 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.217 115 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.217 115 G C 1.844 176.953 174.900 0.348 0.000 1.168 115 G CA 0.864 46.112 45.100 0.247 0.000 0.771 115 G HN 0.331 nan 8.290 nan 0.000 0.551 116 L N -1.086 120.411 121.223 0.457 0.000 2.042 116 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 116 L C 2.610 179.782 176.870 0.503 0.000 1.076 116 L CA 1.512 56.693 54.840 0.569 0.000 0.749 116 L CB -0.475 41.919 42.059 0.558 0.000 0.893 116 L HN 0.332 nan 8.230 nan 0.000 0.432 117 Y N -0.771 119.613 120.300 0.140 0.000 2.314 117 Y HA -0.228 4.320 4.550 -0.002 0.000 0.293 117 Y C 1.595 177.127 175.900 -0.615 0.000 1.129 117 Y CA 1.368 59.111 58.100 -0.595 0.000 1.201 117 Y CB 0.033 37.830 38.460 -1.106 0.000 0.999 117 Y HN 0.082 nan 8.280 nan 0.000 0.541 118 Y N -0.182 120.027 120.300 -0.152 0.000 2.571 118 Y HA 0.318 4.866 4.550 -0.002 0.000 0.275 118 Y C 1.592 177.293 175.900 -0.332 0.000 1.179 118 Y CA -0.029 57.945 58.100 -0.210 0.000 1.242 118 Y CB 0.336 38.834 38.460 0.064 0.000 1.126 118 Y HN 0.160 nan 8.280 nan 0.000 0.524 119 G N -0.115 108.435 108.800 -0.416 0.000 2.258 119 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.274 119 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.274 119 G C 1.207 175.692 174.900 -0.691 0.000 1.021 119 G CA 0.792 45.394 45.100 -0.830 0.000 0.798 119 G HN 0.388 nan 8.290 nan 0.000 0.507 120 S N -0.952 114.522 115.700 -0.377 0.000 2.507 120 S HA -0.039 4.430 4.470 -0.002 0.000 0.235 120 S C 1.790 176.300 174.600 -0.150 0.000 0.988 120 S CA 1.651 59.758 58.200 -0.155 0.000 0.944 120 S CB -0.288 62.904 63.200 -0.013 0.000 0.762 120 S HN 0.959 nan 8.310 nan 0.000 0.526 121 Y N 0.536 120.709 120.300 -0.212 0.000 2.497 121 Y HA 0.458 5.007 4.550 -0.002 0.000 0.265 121 Y C 0.373 176.060 175.900 -0.355 0.000 1.111 121 Y CA -0.800 57.087 58.100 -0.356 0.000 1.288 121 Y CB -0.421 37.326 38.460 -1.188 0.000 1.082 121 Y HN -0.097 nan 8.280 nan 0.000 0.536 122 K N 1.955 121.920 120.400 -0.724 0.000 2.295 122 K HA 0.452 4.771 4.320 -0.002 0.000 0.270 122 K C 0.494 176.933 176.600 -0.268 0.000 1.011 122 K CA -0.019 56.003 56.287 -0.442 0.000 0.953 122 K CB 0.727 32.938 32.500 -0.481 0.000 0.956 122 K HN 0.331 nan 8.250 nan 0.000 0.477 123 A N 3.904 126.597 122.820 -0.211 0.000 2.632 123 A HA -0.043 4.276 4.320 -0.002 0.000 0.229 123 A C -1.234 176.291 177.584 -0.099 0.000 1.047 123 A CA -0.405 51.555 52.037 -0.127 0.000 0.754 123 A CB -0.311 18.629 19.000 -0.100 0.000 0.969 123 A HN 0.666 nan 8.150 nan 0.000 0.509 124 P HA 0.047 nan 4.420 nan 0.000 0.253 124 P C 0.337 177.631 177.300 -0.011 0.000 1.260 124 P CA 0.281 63.364 63.100 -0.029 0.000 0.800 124 P CB 0.130 31.822 31.700 -0.013 0.000 1.162 125 R N 0.553 121.042 120.500 -0.018 0.000 2.535 125 R HA 0.056 4.394 4.340 -0.002 0.000 0.233 125 R C 1.064 177.416 176.300 0.085 0.000 1.202 125 R CA 0.115 56.237 56.100 0.037 0.000 1.205 125 R CB -0.264 30.058 30.300 0.036 0.000 1.153 125 R HN 0.246 nan 8.270 nan 0.000 0.512 126 E N 0.254 120.481 120.200 0.044 0.000 2.028 126 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 126 E C 1.887 178.619 176.600 0.220 0.000 0.988 126 E CA 1.266 57.712 56.400 0.076 0.000 0.799 126 E CB -0.048 29.659 29.700 0.012 0.000 0.755 126 E HN 0.047 nan 8.360 nan 0.000 0.447 127 V N 1.149 121.167 119.914 0.172 0.000 2.282 127 V HA -0.334 3.784 4.120 -0.002 0.000 0.249 127 V C 2.194 178.413 176.094 0.209 0.000 1.057 127 V CA 2.284 64.688 62.300 0.172 0.000 1.032 127 V CB -1.144 30.729 31.823 0.084 0.000 0.645 127 V HN 0.357 nan 8.190 nan 0.000 0.447 128 T N -0.714 113.966 114.554 0.209 0.000 2.565 128 T HA -0.333 4.015 4.350 -0.002 0.000 0.265 128 T C 1.500 176.409 174.700 0.349 0.000 1.082 128 T CA 2.248 64.515 62.100 0.278 0.000 1.173 128 T CB -0.541 68.467 68.868 0.233 0.000 0.864 128 T HN 0.697 nan 8.240 nan 0.000 0.425 129 W N 1.648 123.053 121.300 0.176 0.000 2.302 129 W HA -0.225 4.434 4.660 -0.002 0.000 0.320 129 W C 2.056 178.670 176.519 0.158 0.000 1.241 129 W CA 1.477 58.918 57.345 0.160 0.000 1.264 129 W CB -0.694 28.839 29.460 0.122 0.000 1.154 129 W HN 0.291 nan 8.180 nan 0.000 0.483 130 I N 0.218 120.940 120.570 0.254 0.000 2.127 130 I HA -0.368 3.800 4.170 -0.002 0.000 0.241 130 I C 2.438 178.584 176.117 0.048 0.000 1.075 130 I CA 1.681 63.080 61.300 0.164 0.000 1.334 130 I CB -1.325 36.830 38.000 0.259 0.000 1.040 130 I HN -0.232 nan 8.210 nan 0.000 0.405 131 V N 1.211 121.184 119.914 0.099 0.000 2.252 131 V HA -0.298 3.820 4.120 -0.002 0.000 0.249 131 V C 2.648 178.713 176.094 -0.047 0.000 1.056 131 V CA 2.398 64.743 62.300 0.075 0.000 1.022 131 V CB -1.600 30.329 31.823 0.176 0.000 0.641 131 V HN 0.622 nan 8.190 nan 0.000 0.445 132 G N -0.610 108.122 108.800 -0.113 0.000 2.505 132 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.220 132 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.220 132 G C 1.523 176.256 174.900 -0.278 0.000 1.145 132 G CA 1.398 46.291 45.100 -0.344 0.000 0.761 132 G HN 0.329 nan 8.290 nan 0.000 0.571 133 M N 0.145 119.566 119.600 -0.299 0.000 2.108 133 M HA 0.050 4.528 4.480 -0.002 0.000 0.261 133 M C 2.711 178.994 176.300 -0.028 0.000 1.066 133 M CA 0.942 56.136 55.300 -0.177 0.000 1.107 133 M CB -1.224 31.285 32.600 -0.152 0.000 1.356 133 M HN 0.222 nan 8.290 nan 0.000 0.406 134 L N -0.394 120.808 121.223 -0.035 0.000 2.012 134 L HA -0.259 4.079 4.340 -0.002 0.000 0.210 134 L C 2.436 179.290 176.870 -0.027 0.000 1.073 134 L CA 1.260 56.094 54.840 -0.010 0.000 0.748 134 L CB -0.686 41.376 42.059 0.005 0.000 0.891 134 L HN 0.223 nan 8.230 nan 0.000 0.431 135 I N -1.447 119.088 120.570 -0.060 0.000 2.151 135 I HA -0.387 3.782 4.170 -0.002 0.000 0.243 135 I C 2.590 178.659 176.117 -0.080 0.000 1.080 135 I CA 1.625 62.875 61.300 -0.083 0.000 1.339 135 I CB -0.469 37.447 38.000 -0.140 0.000 1.039 135 I HN 0.215 nan 8.210 nan 0.000 0.409 136 Y N 1.486 121.677 120.300 -0.180 0.000 2.114 136 Y HA -0.288 4.261 4.550 -0.002 0.000 0.282 136 Y C 2.351 178.204 175.900 -0.078 0.000 1.165 136 Y CA 1.606 59.617 58.100 -0.149 0.000 1.148 136 Y CB -0.479 37.904 38.460 -0.128 0.000 0.972 136 Y HN 0.038 nan 8.280 nan 0.000 0.504 137 L N -0.757 120.393 121.223 -0.121 0.000 1.976 137 L HA -0.278 4.060 4.340 -0.002 0.000 0.209 137 L C 2.765 179.550 176.870 -0.142 0.000 1.071 137 L CA 1.442 56.183 54.840 -0.164 0.000 0.746 137 L CB -1.108 40.927 42.059 -0.040 0.000 0.890 137 L HN 0.357 nan 8.230 nan 0.000 0.432 138 A N -0.201 122.566 122.820 -0.089 0.000 1.884 138 A HA -0.328 3.991 4.320 -0.002 0.000 0.219 138 A C 2.246 179.774 177.584 -0.094 0.000 1.197 138 A CA 2.394 54.392 52.037 -0.065 0.000 0.637 138 A CB -0.663 18.305 19.000 -0.053 0.000 0.827 138 A HN 0.405 nan 8.150 nan 0.000 0.450 139 M N -1.391 118.098 119.600 -0.185 0.000 2.163 139 M HA -0.280 4.199 4.480 -0.002 0.000 0.258 139 M C 2.549 178.788 176.300 -0.101 0.000 1.071 139 M CA 2.423 57.552 55.300 -0.285 0.000 1.093 139 M CB -0.604 31.655 32.600 -0.568 0.000 1.285 139 M HN 0.474 nan 8.290 nan 0.000 0.420 140 M N -0.219 119.355 119.600 -0.043 0.000 2.088 140 M HA -0.253 4.226 4.480 -0.002 0.000 0.256 140 M C 2.504 178.947 176.300 0.238 0.000 1.071 140 M CA 2.016 57.435 55.300 0.198 0.000 1.097 140 M CB -0.876 31.704 32.600 -0.033 0.000 1.315 140 M HN 0.475 nan 8.290 nan 0.000 0.406 141 A N 0.342 123.223 122.820 0.102 0.000 1.881 141 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 141 A C 2.176 179.887 177.584 0.212 0.000 1.215 141 A CA 2.825 54.957 52.037 0.158 0.000 0.648 141 A CB -1.503 17.540 19.000 0.071 0.000 0.832 141 A HN 0.543 nan 8.150 nan 0.000 0.455 142 T N 0.356 114.986 114.554 0.127 0.000 2.516 142 T HA -0.172 4.177 4.350 -0.002 0.000 0.261 142 T C 2.198 177.034 174.700 0.227 0.000 1.130 142 T CA 2.660 64.857 62.100 0.162 0.000 1.193 142 T CB -0.962 67.951 68.868 0.074 0.000 0.864 142 T HN 0.865 nan 8.240 nan 0.000 0.410 143 A N 1.079 124.021 122.820 0.204 0.000 2.023 143 A HA -0.200 4.119 4.320 -0.002 0.000 0.223 143 A C 2.006 179.770 177.584 0.299 0.000 1.180 143 A CA 2.325 54.487 52.037 0.208 0.000 0.659 143 A CB -1.082 18.018 19.000 0.167 0.000 0.817 143 A HN 0.579 nan 8.150 nan 0.000 0.466 144 F N -0.294 119.800 119.950 0.241 0.000 2.074 144 F HA -0.039 4.486 4.527 -0.002 0.000 0.293 144 F C 2.183 178.075 175.800 0.154 0.000 1.116 144 F CA 1.892 60.056 58.000 0.273 0.000 1.212 144 F CB -0.649 38.483 39.000 0.219 0.000 0.998 144 F HN 0.165 nan 8.300 nan 0.000 0.471 145 M N 0.713 119.979 119.600 -0.556 0.000 2.149 145 M HA -0.107 4.372 4.480 -0.002 0.000 0.261 145 M C 2.464 178.513 176.300 -0.419 0.000 1.064 145 M CA 1.811 56.693 55.300 -0.697 0.000 1.102 145 M CB -1.261 31.015 32.600 -0.540 0.000 1.369 145 M HN 0.410 nan 8.290 nan 0.000 0.408 146 G N -0.711 107.751 108.800 -0.564 0.000 2.491 146 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 146 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 146 G C 1.285 176.099 174.900 -0.144 0.000 1.180 146 G CA 0.863 45.516 45.100 -0.746 0.000 0.774 146 G HN 0.409 nan 8.290 nan 0.000 0.562 147 Y N 1.264 121.503 120.300 -0.101 0.000 2.315 147 Y HA -0.123 4.426 4.550 -0.002 0.000 0.288 147 Y C 2.877 178.803 175.900 0.044 0.000 1.154 147 Y CA 0.950 59.063 58.100 0.021 0.000 1.229 147 Y CB -0.214 38.305 38.460 0.098 0.000 0.980 147 Y HN 0.059 nan 8.280 nan 0.000 0.540 148 V N -0.157 119.769 119.914 0.020 0.000 2.307 148 V HA -0.328 3.791 4.120 -0.002 0.000 0.245 148 V C 2.469 178.683 176.094 0.200 0.000 1.045 148 V CA 1.772 64.124 62.300 0.087 0.000 1.024 148 V CB -0.889 31.049 31.823 0.191 0.000 0.651 148 V HN 0.375 nan 8.190 nan 0.000 0.449 149 L N -0.019 121.286 121.223 0.136 0.000 2.011 149 L HA -0.244 4.094 4.340 -0.002 0.000 0.225 149 L C 0.107 177.189 176.870 0.354 0.000 1.084 149 L CA 2.250 57.200 54.840 0.184 0.000 0.791 149 L CB -2.350 39.606 42.059 -0.172 0.000 0.898 149 L HN 0.339 nan 8.230 nan 0.000 0.440 150 P HA -0.243 nan 4.420 nan 0.000 0.221 150 P C 0.184 177.790 177.300 0.511 0.000 1.141 150 P CA 0.932 64.245 63.100 0.354 0.000 0.794 150 P CB -0.143 31.671 31.700 0.191 0.000 0.764 151 W N -0.422 120.940 121.300 0.104 0.000 6.562 151 W HA -0.167 4.492 4.660 -0.002 0.000 0.418 151 W C -0.003 176.459 176.519 -0.095 0.000 1.645 151 W CA 0.367 57.722 57.345 0.017 0.000 1.086 151 W CB -1.290 28.189 29.460 0.032 0.000 2.865 151 W HN -0.027 nan 8.180 nan 0.000 1.517 152 G N 0.879 109.591 108.800 -0.146 0.000 2.887 152 G HA2 0.290 4.249 3.960 -0.002 0.000 0.277 152 G HA3 0.290 4.249 3.960 -0.002 0.000 0.277 152 G C 0.450 175.150 174.900 -0.334 0.000 1.346 152 G CA -0.099 44.818 45.100 -0.306 0.000 1.058 152 G HN 0.186 nan 8.290 nan 0.000 0.535 153 Q N -0.726 118.938 119.800 -0.226 0.000 1.975 153 Q HA -0.130 4.209 4.340 -0.002 0.000 0.205 153 Q C 2.797 178.782 176.000 -0.024 0.000 0.990 153 Q CA 1.331 57.082 55.803 -0.087 0.000 0.845 153 Q CB -0.395 28.354 28.738 0.018 0.000 0.913 153 Q HN 0.462 nan 8.270 nan 0.000 0.420 154 M N 0.555 120.111 119.600 -0.075 0.000 2.143 154 M HA -0.146 4.333 4.480 -0.002 0.000 0.258 154 M C 2.184 178.454 176.300 -0.051 0.000 1.071 154 M CA 1.282 56.566 55.300 -0.026 0.000 1.088 154 M CB -1.317 31.292 32.600 0.015 0.000 1.360 154 M HN 0.059 nan 8.290 nan 0.000 0.404 155 S N 0.538 116.079 115.700 -0.265 0.000 2.348 155 S HA -0.136 4.333 4.470 -0.002 0.000 0.221 155 S C 1.667 176.158 174.600 -0.183 0.000 1.033 155 S CA 1.208 59.254 58.200 -0.256 0.000 1.010 155 S CB -0.529 62.512 63.200 -0.266 0.000 0.891 155 S HN 0.408 nan 8.310 nan 0.000 0.442 156 F N 1.187 120.767 119.950 -0.617 0.000 2.014 156 F HA -0.102 4.424 4.527 -0.002 0.000 0.295 156 F C 1.976 177.441 175.800 -0.557 0.000 1.145 156 F CA 1.210 58.676 58.000 -0.889 0.000 1.178 156 F CB -1.026 37.207 39.000 -1.278 0.000 0.972 156 F HN 0.226 nan 8.300 nan 0.000 0.476 157 W N 0.597 121.814 121.300 -0.137 0.000 2.317 157 W HA -0.156 4.502 4.660 -0.002 0.000 0.318 157 W C 2.739 179.198 176.519 -0.101 0.000 1.227 157 W CA 1.298 58.529 57.345 -0.190 0.000 1.269 157 W CB -1.340 28.078 29.460 -0.071 0.000 1.155 157 W HN 0.240 nan 8.180 nan 0.000 0.484 158 G N 0.377 109.300 108.800 0.204 0.000 2.513 158 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.219 158 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.219 158 G C 1.606 176.689 174.900 0.306 0.000 1.160 158 G CA 1.934 47.184 45.100 0.251 0.000 0.767 158 G HN 0.387 nan 8.290 nan 0.000 0.571 159 A N 0.029 123.022 122.820 0.288 0.000 1.902 159 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 159 A C 2.537 180.239 177.584 0.195 0.000 1.181 159 A CA 2.496 54.788 52.037 0.424 0.000 0.623 159 A CB -1.061 18.075 19.000 0.227 0.000 0.818 159 A HN 0.313 nan 8.150 nan 0.000 0.443 160 T N -0.287 114.214 114.554 -0.089 0.000 2.665 160 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 160 T C 1.856 176.600 174.700 0.073 0.000 1.035 160 T CA 1.803 63.837 62.100 -0.110 0.000 1.151 160 T CB -0.491 68.251 68.868 -0.211 0.000 0.862 160 T HN 0.156 nan 8.240 nan 0.000 0.438 161 V N 0.690 120.671 119.914 0.112 0.000 2.307 161 V HA -0.086 4.033 4.120 -0.002 0.000 0.245 161 V C 2.329 178.473 176.094 0.083 0.000 1.045 161 V CA 1.370 63.732 62.300 0.103 0.000 1.024 161 V CB -0.472 31.408 31.823 0.095 0.000 0.651 161 V HN 0.378 nan 8.190 nan 0.000 0.449 162 I N 0.858 121.462 120.570 0.056 0.000 2.394 162 I HA -0.189 3.979 4.170 -0.002 0.000 0.251 162 I C 2.603 178.845 176.117 0.208 0.000 1.136 162 I CA 1.957 63.225 61.300 -0.053 0.000 1.425 162 I CB -0.712 36.922 38.000 -0.610 0.000 1.079 162 I HN 0.490 nan 8.210 nan 0.000 0.425 163 T N -2.067 112.659 114.554 0.287 0.000 2.867 163 T HA -0.044 4.305 4.350 -0.002 0.000 0.268 163 T C 2.161 177.087 174.700 0.377 0.000 1.057 163 T CA 0.901 63.224 62.100 0.370 0.000 1.136 163 T CB -1.225 67.810 68.868 0.279 0.000 0.874 163 T HN 0.378 nan 8.240 nan 0.000 0.466 164 G N 2.280 111.224 108.800 0.240 0.000 2.446 164 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.217 164 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.217 164 G C 1.500 176.501 174.900 0.168 0.000 1.168 164 G CA 0.892 46.103 45.100 0.185 0.000 0.771 164 G HN 0.531 nan 8.290 nan 0.000 0.551 165 L N -0.698 120.593 121.223 0.114 0.000 2.103 165 L HA -0.178 4.160 4.340 -0.002 0.000 0.215 165 L C 2.683 179.482 176.870 -0.119 0.000 1.080 165 L CA 1.196 56.017 54.840 -0.031 0.000 0.764 165 L CB -0.569 41.395 42.059 -0.158 0.000 0.890 165 L HN 0.169 nan 8.230 nan 0.000 0.435 166 F N -0.254 119.788 119.950 0.154 0.000 2.367 166 F HA 0.006 4.532 4.527 -0.002 0.000 0.298 166 F C 2.469 178.342 175.800 0.123 0.000 1.094 166 F CA 0.928 59.013 58.000 0.141 0.000 1.409 166 F CB -0.952 38.136 39.000 0.146 0.000 1.064 166 F HN -0.009 nan 8.300 nan 0.000 0.528 167 G N -0.393 108.561 108.800 0.256 0.000 2.559 167 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.216 167 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.216 167 G C 1.798 176.752 174.900 0.089 0.000 1.126 167 G CA 0.704 45.913 45.100 0.182 0.000 0.778 167 G HN 0.414 nan 8.290 nan 0.000 0.543 168 A N 0.307 123.179 122.820 0.087 0.000 2.016 168 A HA 0.314 4.633 4.320 -0.002 0.000 0.217 168 A C 1.090 178.611 177.584 -0.105 0.000 1.162 168 A CA -0.049 52.032 52.037 0.074 0.000 0.662 168 A CB -0.137 18.988 19.000 0.209 0.000 0.812 168 A HN 0.288 nan 8.150 nan 0.000 0.450 169 I N 1.296 121.813 120.570 -0.089 0.000 2.775 169 I HA 0.055 4.223 4.170 -0.002 0.000 0.290 169 I C -2.220 173.676 176.117 -0.369 0.000 1.203 169 I CA -1.102 60.020 61.300 -0.297 0.000 1.433 169 I CB 0.307 38.269 38.000 -0.063 0.000 1.354 169 I HN 0.077 nan 8.210 nan 0.000 0.579 170 P HA 0.197 nan 4.420 nan 0.000 0.275 170 P C 0.782 177.975 177.300 -0.177 0.000 1.228 170 P CA 0.557 63.447 63.100 -0.349 0.000 0.786 170 P CB 1.102 32.567 31.700 -0.391 0.000 0.927 171 G N 3.138 111.873 108.800 -0.108 0.000 4.610 171 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.323 171 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.323 171 G C 1.159 176.042 174.900 -0.028 0.000 1.377 171 G CA 0.574 45.639 45.100 -0.059 0.000 1.023 171 G HN 0.586 nan 8.290 nan 0.000 0.755 172 I N 0.188 120.737 120.570 -0.035 0.000 2.226 172 I HA 0.145 4.314 4.170 -0.002 0.000 0.245 172 I C 2.775 178.910 176.117 0.029 0.000 1.100 172 I CA 2.238 63.529 61.300 -0.015 0.000 1.374 172 I CB -1.416 36.563 38.000 -0.034 0.000 1.057 172 I HN 0.825 nan 8.210 nan 0.000 0.413 173 G N 1.026 109.842 108.800 0.027 0.000 2.873 173 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.233 173 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.233 173 G C 1.632 176.640 174.900 0.179 0.000 1.124 173 G CA 1.977 47.129 45.100 0.087 0.000 0.747 173 G HN 0.739 nan 8.290 nan 0.000 0.644 174 H N -0.004 119.090 119.070 0.040 0.000 2.357 174 H HA -0.035 4.519 4.556 -0.002 0.000 0.301 174 H C 2.982 178.355 175.328 0.076 0.000 1.082 174 H CA 1.044 57.128 56.048 0.060 0.000 1.342 174 H CB 0.188 29.974 29.762 0.039 0.000 1.389 174 H HN 0.437 nan 8.280 nan 0.000 0.511 175 S N 0.938 116.678 115.700 0.065 0.000 2.365 175 S HA -0.204 4.265 4.470 -0.002 0.000 0.221 175 S C 2.214 176.845 174.600 0.051 0.000 1.037 175 S CA 1.527 59.718 58.200 -0.015 0.000 1.060 175 S CB -0.417 62.765 63.200 -0.030 0.000 0.974 175 S HN 0.364 nan 8.310 nan 0.000 0.427 176 I N 1.406 122.019 120.570 0.071 0.000 2.236 176 I HA -0.323 3.846 4.170 -0.002 0.000 0.249 176 I C 2.830 179.112 176.117 0.274 0.000 1.102 176 I CA 1.564 62.947 61.300 0.138 0.000 1.365 176 I CB -0.441 37.653 38.000 0.157 0.000 1.051 176 I HN 0.448 nan 8.210 nan 0.000 0.420 177 Q N 0.322 120.274 119.800 0.252 0.000 2.020 177 Q HA -0.161 4.178 4.340 -0.002 0.000 0.198 177 Q C 2.192 178.310 176.000 0.198 0.000 0.974 177 Q CA 2.081 58.041 55.803 0.261 0.000 0.829 177 Q CB 0.044 28.960 28.738 0.296 0.000 0.894 177 Q HN 0.427 nan 8.270 nan 0.000 0.433 178 T N 0.369 114.994 114.554 0.118 0.000 2.699 178 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 178 T C 0.932 175.716 174.700 0.141 0.000 1.036 178 T CA 1.567 63.700 62.100 0.057 0.000 1.147 178 T CB -0.540 68.280 68.868 -0.081 0.000 0.862 178 T HN 0.515 nan 8.240 nan 0.000 0.446 179 W N 1.756 123.043 121.300 -0.022 0.000 2.333 179 W HA -0.103 4.555 4.660 -0.002 0.000 0.316 179 W C 1.866 178.390 176.519 0.008 0.000 1.215 179 W CA 0.978 58.316 57.345 -0.012 0.000 1.278 179 W CB -0.720 28.731 29.460 -0.015 0.000 1.154 179 W HN 0.147 nan 8.180 nan 0.000 0.486 180 L N 0.118 121.417 121.223 0.127 0.000 2.042 180 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 180 L C 2.452 179.287 176.870 -0.058 0.000 1.076 180 L CA 1.554 56.350 54.840 -0.074 0.000 0.749 180 L CB -1.116 40.986 42.059 0.070 0.000 0.893 180 L HN 0.109 nan 8.230 nan 0.000 0.432 181 L N -0.587 120.639 121.223 0.004 0.000 2.291 181 L HA -0.003 4.335 4.340 -0.002 0.000 0.214 181 L C 1.653 178.479 176.870 -0.073 0.000 1.120 181 L CA 0.689 55.508 54.840 -0.034 0.000 0.799 181 L CB -0.711 41.360 42.059 0.019 0.000 0.925 181 L HN 0.527 nan 8.230 nan 0.000 0.446 182 G N -0.088 108.670 108.800 -0.071 0.000 2.166 182 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.260 182 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.260 182 G C 0.429 175.309 174.900 -0.032 0.000 0.986 182 G CA 0.233 45.291 45.100 -0.071 0.000 0.683 182 G HN 0.732 nan 8.290 nan 0.000 0.527 183 G N -1.820 106.975 108.800 -0.010 0.000 2.340 183 G HA2 0.709 4.667 3.960 -0.002 0.000 0.299 183 G HA3 0.709 4.667 3.960 -0.002 0.000 0.299 183 G C -1.634 173.280 174.900 0.024 0.000 1.291 183 G CA 0.375 45.477 45.100 0.004 0.000 0.841 183 G HN 0.224 nan 8.290 nan 0.000 0.500 184 P HA 0.227 nan 4.420 nan 0.000 0.221 184 P C 0.634 177.978 177.300 0.074 0.000 1.150 184 P CA 1.728 64.865 63.100 0.061 0.000 0.800 184 P CB 0.530 32.266 31.700 0.059 0.000 0.787 185 A N -0.862 121.992 122.820 0.057 0.000 2.564 185 A HA 0.500 4.818 4.320 -0.002 0.000 0.288 185 A C -0.950 176.655 177.584 0.036 0.000 1.164 185 A CA -0.606 51.465 52.037 0.056 0.000 0.712 185 A CB 1.226 20.275 19.000 0.082 0.000 1.303 185 A HN -0.181 nan 8.150 nan 0.000 0.418 186 V N 2.190 122.098 119.914 -0.010 0.000 2.446 186 V HA 0.302 4.420 4.120 -0.002 0.000 0.276 186 V C -0.060 176.173 176.094 0.233 0.000 1.030 186 V CA 0.928 63.223 62.300 -0.007 0.000 1.033 186 V CB 0.290 31.934 31.823 -0.299 0.000 0.993 186 V HN 0.950 nan 8.190 nan 0.000 0.477 187 D N 3.335 123.841 120.400 0.177 0.000 3.076 187 D HA 0.227 4.866 4.640 -0.002 0.000 0.301 187 D C 0.967 177.251 176.300 -0.026 0.000 1.260 187 D CA -0.604 53.495 54.000 0.166 0.000 1.027 187 D CB 1.116 41.943 40.800 0.045 0.000 1.370 187 D HN 0.252 nan 8.370 nan 0.000 0.602 188 N N -0.283 118.297 118.700 -0.201 0.000 2.013 188 N HA -0.126 4.613 4.740 -0.002 0.000 0.195 188 N C 1.628 176.963 175.510 -0.291 0.000 1.051 188 N CA 2.623 55.431 53.050 -0.402 0.000 0.851 188 N CB -0.414 37.798 38.487 -0.458 0.000 1.044 188 N HN 0.371 nan 8.380 nan 0.000 0.422 189 A N -0.763 121.941 122.820 -0.194 0.000 1.985 189 A HA -0.276 4.042 4.320 -0.002 0.000 0.223 189 A C 2.209 179.680 177.584 -0.188 0.000 1.189 189 A CA 2.626 54.571 52.037 -0.153 0.000 0.658 189 A CB -1.468 17.466 19.000 -0.110 0.000 0.820 189 A HN 0.555 nan 8.150 nan 0.000 0.464 190 T N -0.347 114.064 114.554 -0.238 0.000 2.732 190 T HA -0.078 4.271 4.350 -0.002 0.000 0.261 190 T C 1.826 176.198 174.700 -0.548 0.000 1.040 190 T CA 1.208 63.056 62.100 -0.420 0.000 1.145 190 T CB -0.528 68.091 68.868 -0.414 0.000 0.866 190 T HN 0.325 nan 8.240 nan 0.000 0.427 191 L N 2.149 123.133 121.223 -0.399 0.000 1.978 191 L HA -0.179 4.159 4.340 -0.002 0.000 0.218 191 L C 2.036 178.849 176.870 -0.094 0.000 1.075 191 L CA 1.967 56.626 54.840 -0.301 0.000 0.767 191 L CB -1.349 40.341 42.059 -0.614 0.000 0.890 191 L HN 0.260 nan 8.230 nan 0.000 0.434 192 N N -0.821 117.804 118.700 -0.125 0.000 2.061 192 N HA -0.280 4.459 4.740 -0.002 0.000 0.193 192 N C 1.930 177.518 175.510 0.130 0.000 1.030 192 N CA 2.002 55.059 53.050 0.012 0.000 0.856 192 N CB -0.170 38.289 38.487 -0.047 0.000 1.023 192 N HN 0.530 nan 8.380 nan 0.000 0.424 193 R N -0.837 119.700 120.500 0.063 0.000 2.148 193 R HA -0.068 4.270 4.340 -0.002 0.000 0.227 193 R C 1.300 177.791 176.300 0.319 0.000 1.103 193 R CA 0.947 57.127 56.100 0.133 0.000 0.983 193 R CB -0.517 29.807 30.300 0.040 0.000 0.874 193 R HN 0.191 nan 8.270 nan 0.000 0.451 194 F N 0.799 120.778 119.950 0.047 0.000 2.206 194 F HA -0.009 4.516 4.527 -0.002 0.000 0.298 194 F C 2.036 177.915 175.800 0.133 0.000 1.090 194 F CA -0.149 57.878 58.000 0.045 0.000 1.323 194 F CB -0.860 38.137 39.000 -0.005 0.000 1.028 194 F HN -0.072 nan 8.300 nan 0.000 0.492 195 F N 0.372 120.473 119.950 0.252 0.000 2.075 195 F HA -0.229 4.297 4.527 -0.002 0.000 0.297 195 F C 2.786 178.725 175.800 0.232 0.000 1.113 195 F CA 1.799 59.931 58.000 0.221 0.000 1.218 195 F CB -0.979 38.157 39.000 0.227 0.000 0.984 195 F HN -0.072 nan 8.300 nan 0.000 0.472 196 S N 0.104 115.903 115.700 0.165 0.000 2.383 196 S HA -0.180 4.289 4.470 -0.002 0.000 0.229 196 S C 2.112 176.725 174.600 0.022 0.000 1.030 196 S CA 1.730 59.953 58.200 0.039 0.000 1.002 196 S CB -0.507 62.748 63.200 0.092 0.000 0.829 196 S HN 0.440 nan 8.310 nan 0.000 0.467 197 L N -0.069 121.191 121.223 0.062 0.000 2.131 197 L HA 0.038 4.377 4.340 -0.002 0.000 0.206 197 L C 2.516 179.403 176.870 0.028 0.000 1.087 197 L CA 1.344 56.205 54.840 0.033 0.000 0.767 197 L CB -0.667 41.394 42.059 0.003 0.000 0.917 197 L HN 0.383 nan 8.230 nan 0.000 0.441 198 H N -0.786 118.238 119.070 -0.078 0.000 2.422 198 H HA -0.245 4.309 4.556 -0.002 0.000 0.298 198 H C 2.001 177.244 175.328 -0.142 0.000 1.098 198 H CA 1.719 57.700 56.048 -0.111 0.000 1.315 198 H CB -0.051 29.650 29.762 -0.102 0.000 1.382 198 H HN 0.238 nan 8.280 nan 0.000 0.523 199 Y N -0.119 119.987 120.300 -0.323 0.000 2.092 199 Y HA -0.140 4.409 4.550 -0.002 0.000 0.282 199 Y C 2.446 178.227 175.900 -0.199 0.000 1.126 199 Y CA 1.462 59.354 58.100 -0.346 0.000 1.111 199 Y CB -0.987 37.270 38.460 -0.337 0.000 0.987 199 Y HN 0.320 nan 8.280 nan 0.000 0.489 200 L N 0.280 121.620 121.223 0.194 0.000 1.978 200 L HA -0.278 4.061 4.340 -0.002 0.000 0.218 200 L C 2.322 179.265 176.870 0.122 0.000 1.075 200 L CA 1.853 56.814 54.840 0.203 0.000 0.767 200 L CB -1.373 40.746 42.059 0.101 0.000 0.890 200 L HN 0.375 nan 8.230 nan 0.000 0.434 201 L N -0.599 120.631 121.223 0.011 0.000 2.010 201 L HA -0.270 4.069 4.340 -0.002 0.000 0.219 201 L C 0.126 176.952 176.870 -0.074 0.000 1.077 201 L CA 2.285 57.112 54.840 -0.021 0.000 0.773 201 L CB -2.044 39.994 42.059 -0.035 0.000 0.892 201 L HN 0.271 nan 8.230 nan 0.000 0.436 202 P HA -0.220 nan 4.420 nan 0.000 0.218 202 P C 1.432 178.581 177.300 -0.251 0.000 1.152 202 P CA 1.678 64.605 63.100 -0.289 0.000 0.857 202 P CB -0.080 31.329 31.700 -0.485 0.000 0.787 203 F N -1.115 118.828 119.950 -0.012 0.000 2.134 203 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 203 F C 2.372 178.173 175.800 0.002 0.000 1.097 203 F CA 0.977 58.976 58.000 -0.001 0.000 1.264 203 F CB -1.662 37.343 39.000 0.008 0.000 1.001 203 F HN -0.254 nan 8.300 nan 0.000 0.479 204 V N 0.618 120.633 119.914 0.167 0.000 2.287 204 V HA -0.318 3.800 4.120 -0.002 0.000 0.248 204 V C 2.405 178.539 176.094 0.066 0.000 1.053 204 V CA 1.775 64.136 62.300 0.102 0.000 1.027 204 V CB -0.713 31.151 31.823 0.069 0.000 0.646 204 V HN 0.285 nan 8.190 nan 0.000 0.447 205 I N 0.539 121.126 120.570 0.029 0.000 2.091 205 I HA -0.328 3.841 4.170 -0.002 0.000 0.239 205 I C 2.814 178.956 176.117 0.042 0.000 1.061 205 I CA 1.813 63.122 61.300 0.015 0.000 1.317 205 I CB -0.922 37.072 38.000 -0.011 0.000 1.031 205 I HN 0.333 nan 8.210 nan 0.000 0.401 206 A N 1.012 123.857 122.820 0.043 0.000 1.896 206 A HA -0.343 3.975 4.320 -0.002 0.000 0.220 206 A C 2.556 180.192 177.584 0.085 0.000 1.206 206 A CA 2.840 54.915 52.037 0.064 0.000 0.647 206 A CB -1.163 17.891 19.000 0.089 0.000 0.828 206 A HN 0.530 nan 8.150 nan 0.000 0.455 207 A N -0.505 122.372 122.820 0.095 0.000 1.873 207 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 207 A C 2.234 179.878 177.584 0.099 0.000 1.193 207 A CA 1.756 53.847 52.037 0.090 0.000 0.629 207 A CB -0.757 18.295 19.000 0.087 0.000 0.826 207 A HN 0.530 nan 8.150 nan 0.000 0.447 208 L N -0.407 120.871 121.223 0.091 0.000 2.012 208 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 208 L C 2.542 179.497 176.870 0.141 0.000 1.073 208 L CA 1.434 56.335 54.840 0.101 0.000 0.748 208 L CB -0.828 41.267 42.059 0.059 0.000 0.891 208 L HN 0.274 nan 8.230 nan 0.000 0.431 209 V N 0.300 120.288 119.914 0.124 0.000 2.370 209 V HA -0.368 3.750 4.120 -0.002 0.000 0.252 209 V C 2.763 178.990 176.094 0.222 0.000 1.068 209 V CA 1.850 64.261 62.300 0.185 0.000 1.061 209 V CB -1.224 30.684 31.823 0.142 0.000 0.656 209 V HN 0.518 nan 8.190 nan 0.000 0.455 210 A N 0.513 123.425 122.820 0.153 0.000 1.834 210 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 210 A C 2.164 179.860 177.584 0.187 0.000 1.203 210 A CA 2.292 54.401 52.037 0.121 0.000 0.621 210 A CB -0.712 18.334 19.000 0.076 0.000 0.841 210 A HN 0.466 nan 8.150 nan 0.000 0.446 211 I N -1.111 119.603 120.570 0.239 0.000 2.185 211 I HA -0.370 3.798 4.170 -0.002 0.000 0.246 211 I C 2.536 178.823 176.117 0.283 0.000 1.088 211 I CA 2.158 63.653 61.300 0.325 0.000 1.347 211 I CB -0.736 37.424 38.000 0.266 0.000 1.041 211 I HN 0.601 nan 8.210 nan 0.000 0.415 212 H N 1.450 120.623 119.070 0.172 0.000 2.289 212 H HA -0.200 4.355 4.556 -0.002 0.000 0.294 212 H C 2.118 177.579 175.328 0.222 0.000 1.095 212 H CA 2.233 58.413 56.048 0.221 0.000 1.256 212 H CB -0.291 29.618 29.762 0.246 0.000 1.359 212 H HN 0.261 nan 8.280 nan 0.000 0.487 213 I N -1.201 119.435 120.570 0.109 0.000 2.179 213 I HA -0.283 3.885 4.170 -0.002 0.000 0.242 213 I C 2.290 178.106 176.117 -0.501 0.000 1.088 213 I CA 1.184 62.185 61.300 -0.498 0.000 1.357 213 I CB -0.537 37.348 38.000 -0.193 0.000 1.051 213 I HN 0.398 nan 8.210 nan 0.000 0.409 214 W N 2.343 123.462 121.300 -0.301 0.000 2.321 214 W HA -0.273 4.385 4.660 -0.002 0.000 0.306 214 W C 2.549 178.986 176.519 -0.136 0.000 1.217 214 W CA 1.814 59.036 57.345 -0.205 0.000 1.257 214 W CB -0.622 28.780 29.460 -0.096 0.000 1.145 214 W HN 0.140 nan 8.180 nan 0.000 0.509 215 A N 0.411 123.185 122.820 -0.077 0.000 1.873 215 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 215 A C 1.961 179.534 177.584 -0.018 0.000 1.186 215 A CA 1.790 53.742 52.037 -0.142 0.000 0.616 215 A CB -1.744 17.234 19.000 -0.037 0.000 0.823 215 A HN 0.525 nan 8.150 nan 0.000 0.442 216 F N -1.887 118.062 119.950 -0.001 0.000 2.699 216 F HA 0.093 4.619 4.527 -0.002 0.000 0.298 216 F C 1.719 177.502 175.800 -0.029 0.000 1.154 216 F CA 0.950 58.928 58.000 -0.036 0.000 1.457 216 F CB -0.785 38.153 39.000 -0.105 0.000 1.106 216 F HN 0.325 nan 8.300 nan 0.000 0.585 217 H N -0.425 118.496 119.070 -0.249 0.000 2.497 217 H HA 0.144 4.699 4.556 -0.002 0.000 0.282 217 H C 1.582 176.922 175.328 0.019 0.000 1.003 217 H CA 1.112 57.089 56.048 -0.118 0.000 1.307 217 H CB 0.358 30.000 29.762 -0.201 0.000 1.437 217 H HN 0.322 nan 8.280 nan 0.000 0.544 218 S N -0.188 115.568 115.700 0.093 0.000 2.562 218 S HA -0.060 4.409 4.470 -0.002 0.000 0.221 218 S C 1.884 176.506 174.600 0.038 0.000 0.975 218 S CA 1.138 59.371 58.200 0.056 0.000 0.918 218 S CB 0.107 63.265 63.200 -0.069 0.000 0.772 218 S HN 0.600 nan 8.310 nan 0.000 0.531 219 T N -1.899 112.683 114.554 0.047 0.000 3.004 219 T HA 0.519 4.867 4.350 -0.002 0.000 0.266 219 T C 0.815 175.541 174.700 0.045 0.000 0.986 219 T CA 0.317 62.441 62.100 0.039 0.000 0.902 219 T CB 0.409 69.299 68.868 0.037 0.000 1.118 219 T HN 0.533 nan 8.240 nan 0.000 0.522 220 G N 1.874 110.706 108.800 0.054 0.000 2.716 220 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.686 220 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.686 220 G C -0.910 174.019 174.900 0.048 0.000 1.337 220 G CA -0.826 44.294 45.100 0.034 0.000 0.829 220 G HN 0.500 nan 8.290 nan 0.000 0.599 221 N N 0.208 118.918 118.700 0.018 0.000 2.467 221 N HA 0.292 5.030 4.740 -0.002 0.000 0.262 221 N C 0.451 175.980 175.510 0.031 0.000 1.234 221 N CA -0.208 52.851 53.050 0.015 0.000 0.952 221 N CB 0.964 39.423 38.487 -0.048 0.000 1.158 221 N HN 0.730 nan 8.380 nan 0.000 0.463 222 N N -0.135 118.629 118.700 0.108 0.000 2.492 222 N HA 0.197 4.936 4.740 -0.002 0.000 0.289 222 N C -1.088 174.511 175.510 0.149 0.000 1.133 222 N CA -0.536 52.588 53.050 0.123 0.000 0.961 222 N CB 0.837 39.406 38.487 0.137 0.000 1.186 222 N HN 0.649 nan 8.380 nan 0.000 0.493 223 N N 0.130 118.836 118.700 0.010 0.000 2.545 223 N HA 0.532 5.271 4.740 -0.002 0.000 0.289 223 N C -2.440 172.998 175.510 -0.120 0.000 1.279 223 N CA -1.550 51.343 53.050 -0.261 0.000 0.824 223 N CB 1.749 40.087 38.487 -0.247 0.000 1.395 223 N HN 0.196 nan 8.380 nan 0.000 0.526 224 P HA -0.137 nan 4.420 nan 0.000 0.223 224 P C 0.771 178.197 177.300 0.210 0.000 1.144 224 P CA 1.351 64.462 63.100 0.019 0.000 0.783 224 P CB -0.011 31.668 31.700 -0.035 0.000 0.771 225 T N -6.215 108.416 114.554 0.129 0.000 3.044 225 T HA 0.288 4.637 4.350 -0.002 0.000 0.250 225 T C 1.684 176.519 174.700 0.226 0.000 1.081 225 T CA 0.620 62.864 62.100 0.240 0.000 1.040 225 T CB -0.718 68.283 68.868 0.221 0.000 0.962 225 T HN 0.178 nan 8.240 nan 0.000 0.506 226 G N 0.949 109.824 108.800 0.125 0.000 2.189 226 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.267 226 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.267 226 G C 0.116 175.042 174.900 0.044 0.000 0.975 226 G CA 0.241 45.383 45.100 0.070 0.000 0.644 226 G HN 0.754 nan 8.290 nan 0.000 0.537 227 V N 1.917 121.865 119.914 0.056 0.000 2.461 227 V HA 0.415 4.534 4.120 -0.002 0.000 0.275 227 V C 0.861 176.956 176.094 0.001 0.000 1.047 227 V CA -0.944 61.369 62.300 0.022 0.000 0.955 227 V CB 1.552 33.389 31.823 0.023 0.000 0.988 227 V HN 0.302 nan 8.190 nan 0.000 0.471 228 E N 2.599 122.794 120.200 -0.007 0.000 2.435 228 E HA 0.197 4.546 4.350 -0.002 0.000 0.256 228 E C -0.202 176.388 176.600 -0.015 0.000 1.245 228 E CA -0.181 56.212 56.400 -0.011 0.000 0.989 228 E CB 0.772 30.465 29.700 -0.011 0.000 0.983 228 E HN 0.387 nan 8.360 nan 0.000 0.480 229 V N 1.434 121.339 119.914 -0.015 0.000 2.644 229 V HA 0.185 4.303 4.120 -0.002 0.000 0.295 229 V C 0.770 176.857 176.094 -0.012 0.000 1.053 229 V CA -0.388 61.902 62.300 -0.018 0.000 0.987 229 V CB 0.985 32.799 31.823 -0.015 0.000 1.006 229 V HN 0.438 nan 8.190 nan 0.000 0.472 230 R N 3.715 124.207 120.500 -0.013 0.000 2.404 230 R HA 0.175 4.514 4.340 -0.002 0.000 0.315 230 R C 0.463 176.760 176.300 -0.005 0.000 1.032 230 R CA -0.301 55.794 56.100 -0.009 0.000 0.992 230 R CB 0.399 30.694 30.300 -0.010 0.000 0.959 230 R HN 0.491 nan 8.270 nan 0.000 0.428 231 R N 1.639 122.136 120.500 -0.005 0.000 2.388 231 R HA 0.007 4.346 4.340 -0.002 0.000 0.247 231 R C 1.155 177.451 176.300 -0.006 0.000 0.931 231 R CA 0.319 56.416 56.100 -0.004 0.000 1.082 231 R CB 0.017 30.315 30.300 -0.004 0.000 1.135 231 R HN 0.664 nan 8.270 nan 0.000 0.525 232 T N -2.215 112.336 114.554 -0.006 0.000 2.978 232 T HA 0.016 4.365 4.350 -0.002 0.000 0.262 232 T C 1.019 175.716 174.700 -0.005 0.000 1.063 232 T CA 0.399 62.496 62.100 -0.006 0.000 1.140 232 T CB 0.126 68.992 68.868 -0.005 0.000 0.886 232 T HN 0.189 nan 8.240 nan 0.000 0.470 233 S N -0.608 115.091 115.700 -0.002 0.000 2.533 233 S HA 0.464 4.932 4.470 -0.002 0.000 0.271 233 S C 0.168 174.772 174.600 0.007 0.000 1.143 233 S CA -1.065 57.136 58.200 0.001 0.000 0.891 233 S CB 2.164 65.365 63.200 0.003 0.000 1.105 233 S HN 0.081 nan 8.310 nan 0.000 0.468 234 K N 1.196 121.603 120.400 0.011 0.000 2.218 234 K HA -0.166 4.152 4.320 -0.002 0.000 0.205 234 K C 2.190 178.805 176.600 0.025 0.000 1.046 234 K CA 1.600 57.903 56.287 0.026 0.000 0.933 234 K CB -0.550 31.972 32.500 0.036 0.000 0.728 234 K HN 0.727 nan 8.250 nan 0.000 0.454 235 A N 2.333 125.163 122.820 0.018 0.000 1.828 235 A HA -0.237 4.081 4.320 -0.002 0.000 0.215 235 A C 2.050 179.639 177.584 0.009 0.000 1.203 235 A CA 1.914 53.960 52.037 0.015 0.000 0.614 235 A CB -0.560 18.447 19.000 0.012 0.000 0.844 235 A HN 0.517 nan 8.150 nan 0.000 0.445 236 E N -0.162 120.040 120.200 0.004 0.000 2.208 236 E HA 0.058 4.407 4.350 -0.002 0.000 0.193 236 E C 1.996 178.592 176.600 -0.007 0.000 0.988 236 E CA 0.896 57.295 56.400 -0.001 0.000 0.828 236 E CB -0.403 29.296 29.700 -0.002 0.000 0.763 236 E HN 0.470 nan 8.360 nan 0.000 0.478 237 A N 1.991 124.811 122.820 -0.001 0.000 1.883 237 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 237 A C 2.222 179.800 177.584 -0.010 0.000 1.186 237 A CA 1.772 53.809 52.037 -0.001 0.000 0.624 237 A CB -0.625 18.384 19.000 0.015 0.000 0.822 237 A HN 0.295 nan 8.150 nan 0.000 0.444 238 Q N -0.389 119.410 119.800 -0.001 0.000 2.234 238 Q HA -0.187 4.152 4.340 -0.002 0.000 0.206 238 Q C 1.887 177.858 176.000 -0.049 0.000 0.980 238 Q CA 1.606 57.402 55.803 -0.012 0.000 0.869 238 Q CB -0.198 28.546 28.738 0.010 0.000 0.912 238 Q HN 0.697 nan 8.270 nan 0.000 0.436 239 K N 0.285 120.663 120.400 -0.037 0.000 2.217 239 K HA -0.098 4.221 4.320 -0.002 0.000 0.202 239 K C 1.238 177.787 176.600 -0.086 0.000 1.051 239 K CA 0.999 57.261 56.287 -0.042 0.000 0.952 239 K CB 0.185 32.677 32.500 -0.013 0.000 0.736 239 K HN 0.140 nan 8.250 nan 0.000 0.453 240 D N 0.350 120.696 120.400 -0.091 0.000 2.271 240 D HA -0.037 4.601 4.640 -0.002 0.000 0.206 240 D C 1.157 177.339 176.300 -0.198 0.000 0.967 240 D CA 0.940 54.865 54.000 -0.125 0.000 0.867 240 D CB 0.417 41.174 40.800 -0.072 0.000 0.960 240 D HN 0.303 nan 8.370 nan 0.000 0.509 241 T N -1.882 112.576 114.554 -0.160 0.000 2.762 241 T HA 0.632 4.980 4.350 -0.002 0.000 0.272 241 T C -0.296 174.284 174.700 -0.199 0.000 0.982 241 T CA -0.727 61.281 62.100 -0.153 0.000 1.013 241 T CB 2.014 70.862 68.868 -0.034 0.000 1.309 241 T HN -0.099 nan 8.240 nan 0.000 0.572 242 V N -2.556 117.269 119.914 -0.148 0.000 3.120 242 V HA 0.821 4.940 4.120 -0.002 0.000 0.303 242 V C -3.206 172.916 176.094 0.045 0.000 1.238 242 V CA -2.628 59.547 62.300 -0.208 0.000 1.008 242 V CB 1.888 33.325 31.823 -0.642 0.000 1.064 242 V HN 0.963 nan 8.190 nan 0.000 0.434 243 P HA 0.140 nan 4.420 nan 0.000 0.271 243 P C 0.541 178.069 177.300 0.380 0.000 1.216 243 P CA 0.068 63.334 63.100 0.278 0.000 0.776 243 P CB 0.875 32.736 31.700 0.268 0.000 0.881 244 F N 3.913 124.033 119.950 0.282 0.000 2.063 244 F HA -0.118 4.408 4.527 -0.002 0.000 0.298 244 F C 0.936 176.924 175.800 0.313 0.000 1.109 244 F CA 1.166 59.405 58.000 0.398 0.000 1.212 244 F CB -0.404 38.797 39.000 0.336 0.000 0.973 244 F HN 0.363 nan 8.300 nan 0.000 0.480 245 W N 3.551 124.897 121.300 0.077 0.000 2.351 245 W HA 0.257 4.916 4.660 -0.002 0.000 0.311 245 W C -2.202 174.240 176.519 -0.127 0.000 1.168 245 W CA -1.998 55.292 57.345 -0.092 0.000 1.200 245 W CB 0.971 30.421 29.460 -0.017 0.000 1.221 245 W HN 0.003 nan 8.180 nan 0.000 0.519 246 P HA -0.043 nan 4.420 nan 0.000 0.264 246 P C 0.829 177.583 177.300 -0.909 0.000 1.259 246 P CA 0.486 62.589 63.100 -1.661 0.000 0.841 246 P CB 0.331 30.749 31.700 -2.137 0.000 1.232 247 Y N 0.231 120.196 120.300 -0.559 0.000 2.002 247 Y HA -0.251 4.298 4.550 -0.002 0.000 0.268 247 Y C 2.276 177.868 175.900 -0.512 0.000 1.177 247 Y CA 1.958 59.740 58.100 -0.530 0.000 1.111 247 Y CB -1.780 36.312 38.460 -0.614 0.000 0.952 247 Y HN -0.128 nan 8.280 nan 0.000 0.491 248 F N -1.476 118.367 119.950 -0.178 0.000 2.149 248 F HA -0.110 4.416 4.527 -0.002 0.000 0.294 248 F C 2.386 177.980 175.800 -0.343 0.000 1.095 248 F CA 0.353 58.216 58.000 -0.228 0.000 1.276 248 F CB -0.977 37.913 39.000 -0.183 0.000 1.023 248 F HN -0.053 nan 8.300 nan 0.000 0.480 249 I N 0.335 120.618 120.570 -0.479 0.000 2.227 249 I HA -0.362 3.806 4.170 -0.002 0.000 0.250 249 I C 2.361 178.450 176.117 -0.046 0.000 1.087 249 I CA 1.828 62.993 61.300 -0.226 0.000 1.352 249 I CB -0.965 37.005 38.000 -0.050 0.000 1.043 249 I HN 0.187 nan 8.210 nan 0.000 0.425 250 I N 0.773 121.277 120.570 -0.110 0.000 2.235 250 I HA -0.284 3.885 4.170 -0.002 0.000 0.241 250 I C 2.577 178.770 176.117 0.127 0.000 1.085 250 I CA 1.100 62.384 61.300 -0.028 0.000 1.378 250 I CB -0.324 37.594 38.000 -0.136 0.000 1.076 250 I HN 0.272 nan 8.210 nan 0.000 0.415 251 K N 0.678 121.193 120.400 0.191 0.000 2.147 251 K HA -0.204 4.114 4.320 -0.002 0.000 0.205 251 K C 1.336 178.118 176.600 0.303 0.000 1.049 251 K CA 1.917 58.445 56.287 0.402 0.000 0.936 251 K CB -0.501 32.313 32.500 0.523 0.000 0.722 251 K HN 0.199 nan 8.250 nan 0.000 0.446 252 D N 1.440 121.972 120.400 0.221 0.000 2.103 252 D HA -0.165 4.474 4.640 -0.002 0.000 0.190 252 D C 1.986 178.327 176.300 0.069 0.000 0.997 252 D CA 1.746 55.831 54.000 0.141 0.000 0.833 252 D CB -0.192 40.711 40.800 0.172 0.000 0.961 252 D HN 0.018 nan 8.370 nan 0.000 0.447 253 V N 0.644 120.621 119.914 0.105 0.000 2.332 253 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 253 V C 2.024 178.176 176.094 0.097 0.000 1.055 253 V CA 1.423 63.776 62.300 0.089 0.000 1.038 253 V CB -0.626 31.264 31.823 0.112 0.000 0.651 253 V HN 0.185 nan 8.190 nan 0.000 0.450 254 F N 1.991 121.946 119.950 0.008 0.000 2.046 254 F HA -0.213 4.313 4.527 -0.002 0.000 0.297 254 F C 2.301 178.057 175.800 -0.073 0.000 1.123 254 F CA 1.611 59.608 58.000 -0.005 0.000 1.199 254 F CB -1.146 37.883 39.000 0.049 0.000 0.972 254 F HN 0.084 nan 8.300 nan 0.000 0.474 255 A N 0.847 123.284 122.820 -0.638 0.000 1.865 255 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 255 A C 2.219 179.478 177.584 -0.540 0.000 1.191 255 A CA 1.907 53.428 52.037 -0.861 0.000 0.623 255 A CB -1.565 17.052 19.000 -0.638 0.000 0.826 255 A HN 0.512 nan 8.150 nan 0.000 0.444 256 L N -0.386 120.637 121.223 -0.334 0.000 2.103 256 L HA -0.276 4.063 4.340 -0.002 0.000 0.215 256 L C 2.766 179.472 176.870 -0.272 0.000 1.080 256 L CA 2.311 56.975 54.840 -0.292 0.000 0.764 256 L CB -0.685 41.259 42.059 -0.190 0.000 0.890 256 L HN 0.437 nan 8.230 nan 0.000 0.435 257 A N -1.581 121.122 122.820 -0.194 0.000 1.841 257 A HA -0.144 4.175 4.320 -0.002 0.000 0.214 257 A C 2.223 179.742 177.584 -0.108 0.000 1.195 257 A CA 1.943 53.922 52.037 -0.096 0.000 0.611 257 A CB -1.092 17.913 19.000 0.008 0.000 0.835 257 A HN 0.249 nan 8.150 nan 0.000 0.443 258 V N 0.092 119.870 119.914 -0.227 0.000 2.324 258 V HA -0.289 3.829 4.120 -0.002 0.000 0.250 258 V C 2.558 178.580 176.094 -0.120 0.000 1.060 258 V CA 2.148 64.329 62.300 -0.199 0.000 1.042 258 V CB -1.233 30.346 31.823 -0.406 0.000 0.650 258 V HN 0.371 nan 8.190 nan 0.000 0.450 259 V N -0.088 119.719 119.914 -0.179 0.000 2.233 259 V HA -0.289 3.829 4.120 -0.002 0.000 0.247 259 V C 2.360 178.477 176.094 0.039 0.000 1.050 259 V CA 2.281 64.531 62.300 -0.083 0.000 1.010 259 V CB -0.721 31.004 31.823 -0.164 0.000 0.637 259 V HN 0.441 nan 8.190 nan 0.000 0.444 260 L N -0.577 120.652 121.223 0.011 0.000 2.079 260 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 260 L C 2.526 179.638 176.870 0.403 0.000 1.081 260 L CA 1.238 56.226 54.840 0.247 0.000 0.752 260 L CB -0.737 41.442 42.059 0.199 0.000 0.896 260 L HN 0.375 nan 8.230 nan 0.000 0.433 261 L N -0.006 121.346 121.223 0.214 0.000 1.971 261 L HA -0.199 4.140 4.340 -0.002 0.000 0.215 261 L C 2.436 179.439 176.870 0.221 0.000 1.072 261 L CA 1.961 56.917 54.840 0.192 0.000 0.758 261 L CB -0.703 41.415 42.059 0.099 0.000 0.889 261 L HN -0.043 nan 8.230 nan 0.000 0.433 262 V N -0.437 119.583 119.914 0.177 0.000 2.295 262 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 262 V C 2.340 178.567 176.094 0.221 0.000 1.049 262 V CA 1.956 64.360 62.300 0.172 0.000 1.024 262 V CB -1.166 30.741 31.823 0.140 0.000 0.648 262 V HN 0.538 nan 8.190 nan 0.000 0.447 263 F N 1.078 121.073 119.950 0.075 0.000 2.043 263 F HA -0.240 4.286 4.527 -0.002 0.000 0.297 263 F C 2.117 177.902 175.800 -0.025 0.000 1.121 263 F CA 1.638 59.639 58.000 0.002 0.000 1.199 263 F CB -0.888 38.061 39.000 -0.085 0.000 0.968 263 F HN 0.135 nan 8.300 nan 0.000 0.478 264 F N 0.637 120.485 119.950 -0.170 0.000 2.161 264 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 264 F C 2.636 178.335 175.800 -0.170 0.000 1.089 264 F CA 1.529 59.361 58.000 -0.280 0.000 1.282 264 F CB -1.413 37.533 39.000 -0.091 0.000 1.010 264 F HN 0.127 nan 8.300 nan 0.000 0.485 265 A N 0.566 123.493 122.820 0.177 0.000 1.903 265 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 265 A C 2.257 179.945 177.584 0.175 0.000 1.191 265 A CA 2.015 54.204 52.037 0.254 0.000 0.638 265 A CB -0.904 18.242 19.000 0.243 0.000 0.823 265 A HN 0.304 nan 8.150 nan 0.000 0.451 266 I N -0.079 120.519 120.570 0.047 0.000 2.163 266 I HA -0.169 4.000 4.170 -0.002 0.000 0.240 266 I C 2.488 178.543 176.117 -0.104 0.000 1.081 266 I CA 1.404 62.709 61.300 0.009 0.000 1.353 266 I CB -1.540 36.483 38.000 0.039 0.000 1.054 266 I HN 0.179 nan 8.210 nan 0.000 0.407 267 V N 1.392 121.141 119.914 -0.275 0.000 2.594 267 V HA -0.155 3.964 4.120 -0.002 0.000 0.253 267 V C 2.575 178.543 176.094 -0.210 0.000 1.069 267 V CA 1.862 63.977 62.300 -0.308 0.000 1.082 267 V CB -1.580 29.903 31.823 -0.567 0.000 0.680 267 V HN 0.532 nan 8.190 nan 0.000 0.469 268 G N -0.723 107.924 108.800 -0.256 0.000 2.417 268 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.212 268 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.212 268 G C 1.271 175.816 174.900 -0.591 0.000 1.187 268 G CA 0.531 45.356 45.100 -0.459 0.000 0.804 268 G HN 0.481 nan 8.290 nan 0.000 0.534 269 F N 0.384 120.325 119.950 -0.014 0.000 2.582 269 F HA 0.385 4.911 4.527 -0.002 0.000 0.290 269 F C 1.583 177.352 175.800 -0.052 0.000 1.115 269 F CA 0.268 58.252 58.000 -0.027 0.000 1.445 269 F CB 0.218 39.204 39.000 -0.024 0.000 1.126 269 F HN 0.059 nan 8.300 nan 0.000 0.574 270 M N -0.385 119.252 119.600 0.062 0.000 3.269 270 M HA 0.374 4.853 4.480 -0.002 0.000 0.340 270 M C -2.499 173.790 176.300 -0.019 0.000 1.662 270 M CA -1.250 54.065 55.300 0.025 0.000 0.547 270 M CB 0.999 33.609 32.600 0.017 0.000 1.449 270 M HN -0.285 nan 8.290 nan 0.000 0.459 271 P HA -0.123 nan 4.420 nan 0.000 0.217 271 P C 0.369 177.559 177.300 -0.182 0.000 1.150 271 P CA 1.467 64.344 63.100 -0.371 0.000 0.832 271 P CB 0.031 31.044 31.700 -1.144 0.000 0.787 272 N N -1.523 117.128 118.700 -0.082 0.000 2.383 272 N HA -0.054 4.685 4.740 -0.002 0.000 0.192 272 N C 1.507 177.119 175.510 0.171 0.000 1.141 272 N CA -0.030 53.090 53.050 0.117 0.000 0.851 272 N CB -0.540 38.072 38.487 0.209 0.000 0.976 272 N HN 0.178 nan 8.380 nan 0.000 0.465 273 Y N 1.879 122.196 120.300 0.027 0.000 2.089 273 Y HA -0.043 4.506 4.550 -0.002 0.000 0.282 273 Y C 1.849 177.773 175.900 0.041 0.000 1.139 273 Y CA 1.376 59.492 58.100 0.027 0.000 1.123 273 Y CB -0.470 37.996 38.460 0.010 0.000 0.980 273 Y HN -0.047 nan 8.280 nan 0.000 0.493 274 L N 0.387 121.588 121.223 -0.037 0.000 2.633 274 L HA 0.056 4.395 4.340 -0.002 0.000 0.235 274 L C 1.016 177.908 176.870 0.036 0.000 1.163 274 L CA 0.390 55.184 54.840 -0.077 0.000 0.859 274 L CB -1.191 40.952 42.059 0.140 0.000 0.973 274 L HN 0.289 nan 8.230 nan 0.000 0.451 275 G N -2.500 106.324 108.800 0.040 0.000 2.600 275 G HA2 0.283 4.242 3.960 -0.002 0.000 0.303 275 G HA3 0.283 4.242 3.960 -0.002 0.000 0.303 275 G C -1.400 173.554 174.900 0.090 0.000 1.253 275 G CA -0.443 44.715 45.100 0.097 0.000 0.974 275 G HN -0.029 nan 8.290 nan 0.000 0.483 276 H N 1.219 120.341 119.070 0.087 0.000 2.782 276 H HA 0.263 4.817 4.556 -0.002 0.000 0.285 276 H C -1.538 173.859 175.328 0.115 0.000 1.093 276 H CA -1.869 54.236 56.048 0.095 0.000 1.410 276 H CB 1.916 31.748 29.762 0.116 0.000 1.439 276 H HN 0.068 nan 8.280 nan 0.000 0.469 277 P HA -0.143 nan 4.420 nan 0.000 0.219 277 P C 0.640 178.194 177.300 0.422 0.000 1.144 277 P CA 1.170 64.479 63.100 0.349 0.000 0.806 277 P CB 0.421 32.239 31.700 0.198 0.000 0.771 278 D N -2.255 118.501 120.400 0.592 0.000 2.347 278 D HA -0.062 4.577 4.640 -0.002 0.000 0.215 278 D C 1.332 177.714 176.300 0.137 0.000 0.976 278 D CA 0.634 54.814 54.000 0.300 0.000 0.884 278 D CB -0.745 40.135 40.800 0.134 0.000 0.915 278 D HN 0.039 nan 8.370 nan 0.000 0.526 279 N N -0.671 118.097 118.700 0.113 0.000 2.383 279 N HA -0.048 4.691 4.740 -0.002 0.000 0.192 279 N C -0.124 175.411 175.510 0.043 0.000 1.141 279 N CA 0.192 53.226 53.050 -0.027 0.000 0.851 279 N CB 0.006 38.422 38.487 -0.120 0.000 0.976 279 N HN 0.151 nan 8.380 nan 0.000 0.465 280 Y N -0.333 120.113 120.300 0.243 0.000 2.571 280 Y HA 0.339 4.888 4.550 -0.002 0.000 0.275 280 Y C 0.080 176.140 175.900 0.266 0.000 1.179 280 Y CA -0.367 57.940 58.100 0.345 0.000 1.242 280 Y CB 0.382 39.004 38.460 0.270 0.000 1.126 280 Y HN -0.059 nan 8.280 nan 0.000 0.524 281 I N 0.730 121.408 120.570 0.181 0.000 2.404 281 I HA 0.176 4.345 4.170 -0.002 0.000 0.293 281 I C 0.160 176.067 176.117 -0.349 0.000 0.992 281 I CA -1.089 60.208 61.300 -0.005 0.000 1.149 281 I CB 1.481 39.495 38.000 0.024 0.000 1.315 281 I HN 0.102 nan 8.210 nan 0.000 0.446 282 E N 3.407 123.291 120.200 -0.526 0.000 2.414 282 E HA 0.240 4.589 4.350 -0.002 0.000 0.263 282 E C 0.233 176.550 176.600 -0.472 0.000 1.000 282 E CA -0.304 55.627 56.400 -0.782 0.000 0.914 282 E CB 0.765 30.172 29.700 -0.488 0.000 0.948 282 E HN 0.693 nan 8.360 nan 0.000 0.444 283 A N 3.930 126.424 122.820 -0.544 0.000 2.567 283 A HA -0.043 4.275 4.320 -0.002 0.000 0.240 283 A C 0.128 177.382 177.584 -0.551 0.000 1.053 283 A CA 0.130 51.786 52.037 -0.634 0.000 0.755 283 A CB 0.059 18.378 19.000 -1.137 0.000 0.978 283 A HN 0.541 nan 8.150 nan 0.000 0.507 284 N N 2.868 121.294 118.700 -0.456 0.000 2.491 284 N HA 0.399 5.138 4.740 -0.002 0.000 0.274 284 N C -2.549 172.792 175.510 -0.281 0.000 1.023 284 N CA -2.090 50.793 53.050 -0.278 0.000 0.902 284 N CB 1.991 40.454 38.487 -0.040 0.000 1.267 284 N HN 0.134 nan 8.380 nan 0.000 0.503 285 P HA 0.092 nan 4.420 nan 0.000 0.234 285 P C 0.518 177.977 177.300 0.266 0.000 1.167 285 P CA 0.831 63.797 63.100 -0.223 0.000 0.763 285 P CB 0.381 31.918 31.700 -0.271 0.000 0.835 286 L N -1.467 119.888 121.223 0.220 0.000 2.965 286 L HA 0.351 4.690 4.340 -0.002 0.000 0.254 286 L C 0.553 177.564 176.870 0.235 0.000 1.220 286 L CA -0.127 54.852 54.840 0.231 0.000 1.023 286 L CB 0.241 42.364 42.059 0.105 0.000 1.355 286 L HN -0.123 nan 8.230 nan 0.000 0.545 287 R N -0.135 120.601 120.500 0.393 0.000 2.572 287 R HA 0.284 4.622 4.340 -0.002 0.000 0.273 287 R C -1.287 175.061 176.300 0.080 0.000 1.168 287 R CA -0.198 55.999 56.100 0.162 0.000 1.021 287 R CB 1.699 32.061 30.300 0.103 0.000 1.249 287 R HN -0.144 nan 8.270 nan 0.000 0.423 288 T N 5.855 120.161 114.554 -0.414 0.000 2.749 288 T HA 0.345 4.693 4.350 -0.002 0.000 0.287 288 T C -2.458 172.010 174.700 -0.386 0.000 0.970 288 T CA -1.330 60.247 62.100 -0.872 0.000 0.980 288 T CB 1.464 69.613 68.868 -1.199 0.000 0.924 288 T HN 0.360 nan 8.240 nan 0.000 0.456 289 P HA 0.149 nan 4.420 nan 0.000 0.264 289 P C 0.519 177.706 177.300 -0.188 0.000 1.183 289 P CA -0.159 62.864 63.100 -0.129 0.000 0.763 289 P CB 0.447 32.123 31.700 -0.040 0.000 0.807 290 A N 3.183 125.858 122.820 -0.242 0.000 2.070 290 A HA -0.174 4.144 4.320 -0.002 0.000 0.220 290 A C 1.012 178.376 177.584 -0.366 0.000 1.159 290 A CA 1.387 53.212 52.037 -0.353 0.000 0.656 290 A CB -0.809 17.898 19.000 -0.489 0.000 0.800 290 A HN 0.598 nan 8.150 nan 0.000 0.453 291 H N -1.142 117.942 119.070 0.023 0.000 2.469 291 H HA 0.272 4.827 4.556 -0.002 0.000 0.286 291 H C 0.108 175.511 175.328 0.125 0.000 1.106 291 H CA -0.964 55.128 56.048 0.073 0.000 1.055 291 H CB -0.425 29.402 29.762 0.109 0.000 1.618 291 H HN 0.506 nan 8.280 nan 0.000 0.559 292 I N 2.041 122.649 120.570 0.063 0.000 2.742 292 I HA -0.030 4.139 4.170 -0.002 0.000 0.287 292 I C -0.766 175.346 176.117 -0.009 0.000 1.186 292 I CA 0.457 61.734 61.300 -0.037 0.000 1.417 292 I CB -0.027 37.916 38.000 -0.095 0.000 1.377 292 I HN -0.193 nan 8.210 nan 0.000 0.556 293 V N 7.527 127.432 119.914 -0.014 0.000 2.888 293 V HA 0.467 4.586 4.120 -0.002 0.000 0.309 293 V C -2.211 173.783 176.094 -0.167 0.000 1.114 293 V CA -1.267 60.973 62.300 -0.101 0.000 0.940 293 V CB 1.725 33.558 31.823 0.017 0.000 1.021 293 V HN 0.677 nan 8.190 nan 0.000 0.426 294 P HA 0.337 nan 4.420 nan 0.000 0.275 294 P C -0.811 176.297 177.300 -0.321 0.000 1.266 294 P CA -0.600 62.312 63.100 -0.314 0.000 0.793 294 P CB 0.464 31.915 31.700 -0.414 0.000 1.074 295 E N 0.919 120.819 120.200 -0.500 0.000 2.351 295 E HA -0.055 4.294 4.350 -0.002 0.000 0.266 295 E C 1.065 177.123 176.600 -0.902 0.000 1.031 295 E CA -0.012 55.831 56.400 -0.928 0.000 0.911 295 E CB -0.264 28.372 29.700 -1.774 0.000 0.986 295 E HN 0.517 nan 8.360 nan 0.000 0.446 296 W N 5.094 126.072 121.300 -0.536 0.000 2.255 296 W HA -0.393 4.266 4.660 -0.002 0.000 0.318 296 W C 0.853 177.223 176.519 -0.248 0.000 1.277 296 W CA 1.617 58.769 57.345 -0.322 0.000 1.286 296 W CB -1.083 28.258 29.460 -0.199 0.000 1.132 296 W HN 0.754 nan 8.180 nan 0.000 0.504 297 Y N -2.268 116.984 120.300 -1.747 0.000 2.680 297 Y HA 0.112 4.661 4.550 -0.002 0.000 0.303 297 Y C 1.475 177.005 175.900 -0.616 0.000 1.166 297 Y CA -0.029 57.138 58.100 -1.555 0.000 1.344 297 Y CB -1.786 35.362 38.460 -2.185 0.000 1.002 297 Y HN -0.163 nan 8.280 nan 0.000 0.537 298 F N -0.656 119.012 119.950 -0.469 0.000 2.680 298 F HA 0.212 4.737 4.527 -0.002 0.000 0.290 298 F C 1.903 177.628 175.800 -0.125 0.000 1.114 298 F CA -1.011 56.867 58.000 -0.205 0.000 1.333 298 F CB -0.726 38.099 39.000 -0.291 0.000 1.091 298 F HN 0.069 nan 8.300 nan 0.000 0.606 299 L N 1.606 122.825 121.223 -0.007 0.000 2.026 299 L HA -0.301 4.038 4.340 -0.002 0.000 0.231 299 L C -0.087 176.742 176.870 -0.068 0.000 1.095 299 L CA 2.465 57.296 54.840 -0.016 0.000 0.810 299 L CB -2.322 39.706 42.059 -0.052 0.000 0.909 299 L HN 0.060 nan 8.230 nan 0.000 0.444 300 P HA -0.245 nan 4.420 nan 0.000 0.214 300 P C 1.639 178.630 177.300 -0.516 0.000 1.169 300 P CA 2.017 64.780 63.100 -0.562 0.000 0.908 300 P CB -0.284 30.773 31.700 -1.071 0.000 0.791 301 F N -1.698 118.115 119.950 -0.227 0.000 2.250 301 F HA -0.146 4.380 4.527 -0.002 0.000 0.301 301 F C 2.761 178.454 175.800 -0.177 0.000 1.077 301 F CA 1.044 58.904 58.000 -0.233 0.000 1.348 301 F CB -1.670 37.191 39.000 -0.231 0.000 1.040 301 F HN -0.064 nan 8.300 nan 0.000 0.509 302 Y N 0.815 121.048 120.300 -0.112 0.000 2.184 302 Y HA -0.075 4.474 4.550 -0.002 0.000 0.290 302 Y C 2.324 178.131 175.900 -0.155 0.000 1.129 302 Y CA 0.873 58.890 58.100 -0.138 0.000 1.144 302 Y CB -0.890 37.495 38.460 -0.124 0.000 0.995 302 Y HN -0.038 nan 8.280 nan 0.000 0.513 303 A N 1.331 124.010 122.820 -0.235 0.000 1.849 303 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 303 A C 2.362 179.734 177.584 -0.353 0.000 1.202 303 A CA 2.492 54.317 52.037 -0.354 0.000 0.629 303 A CB -1.403 17.448 19.000 -0.248 0.000 0.834 303 A HN 0.586 nan 8.150 nan 0.000 0.447 304 I N -0.750 119.664 120.570 -0.260 0.000 2.091 304 I HA -0.338 3.831 4.170 -0.002 0.000 0.240 304 I C 2.581 178.624 176.117 -0.123 0.000 1.046 304 I CA 2.034 63.237 61.300 -0.162 0.000 1.306 304 I CB -0.459 37.510 38.000 -0.051 0.000 1.018 304 I HN 0.502 nan 8.210 nan 0.000 0.404 305 L N 1.428 122.584 121.223 -0.112 0.000 2.043 305 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 305 L C 2.757 179.550 176.870 -0.130 0.000 1.075 305 L CA 1.917 56.717 54.840 -0.068 0.000 0.752 305 L CB -0.338 41.645 42.059 -0.126 0.000 0.891 305 L HN 0.265 nan 8.230 nan 0.000 0.432 306 R N -0.823 119.474 120.500 -0.339 0.000 2.310 306 R HA 0.162 4.501 4.340 -0.002 0.000 0.202 306 R C 1.819 177.918 176.300 -0.335 0.000 0.933 306 R CA 0.693 56.591 56.100 -0.337 0.000 1.054 306 R CB -0.413 29.581 30.300 -0.510 0.000 0.985 306 R HN 0.327 nan 8.270 nan 0.000 0.489 307 A N 1.689 124.235 122.820 -0.457 0.000 1.898 307 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 307 A C 0.330 177.554 177.584 -0.600 0.000 1.181 307 A CA 0.493 52.157 52.037 -0.622 0.000 0.620 307 A CB -0.404 18.043 19.000 -0.922 0.000 0.819 307 A HN 0.299 nan 8.150 nan 0.000 0.442 308 F N 2.194 122.095 119.950 -0.081 0.000 2.494 308 F HA 0.317 4.843 4.527 -0.002 0.000 0.351 308 F C 1.157 176.900 175.800 -0.094 0.000 1.205 308 F CA 0.028 57.983 58.000 -0.075 0.000 1.125 308 F CB -0.367 38.705 39.000 0.119 0.000 1.268 308 F HN 0.136 nan 8.300 nan 0.000 0.593 309 T N -1.319 113.223 114.554 -0.020 0.000 2.923 309 T HA 0.612 4.960 4.350 -0.002 0.000 0.281 309 T C 1.193 175.870 174.700 -0.038 0.000 0.995 309 T CA -0.514 61.564 62.100 -0.037 0.000 0.985 309 T CB 1.700 70.520 68.868 -0.080 0.000 1.114 309 T HN 0.464 nan 8.240 nan 0.000 0.548 310 A N -0.003 122.801 122.820 -0.026 0.000 2.259 310 A HA 0.019 4.338 4.320 -0.002 0.000 0.212 310 A C 1.310 178.879 177.584 -0.026 0.000 1.178 310 A CA 0.853 52.876 52.037 -0.024 0.000 0.734 310 A CB -0.737 18.259 19.000 -0.006 0.000 0.774 310 A HN 0.847 nan 8.150 nan 0.000 0.481 311 D N -0.662 119.715 120.400 -0.039 0.000 2.395 311 D HA 0.169 4.808 4.640 -0.002 0.000 0.213 311 D C -0.173 176.102 176.300 -0.041 0.000 1.110 311 D CA 0.068 54.055 54.000 -0.021 0.000 0.835 311 D CB 0.509 41.287 40.800 -0.036 0.000 0.965 311 D HN 0.164 nan 8.370 nan 0.000 0.505 312 V N 1.761 121.627 119.914 -0.081 0.000 2.498 312 V HA -0.009 4.110 4.120 -0.002 0.000 0.279 312 V C 1.082 177.193 176.094 0.027 0.000 1.048 312 V CA -0.677 61.551 62.300 -0.120 0.000 0.967 312 V CB 1.442 33.203 31.823 -0.103 0.000 0.988 312 V HN 0.108 nan 8.190 nan 0.000 0.473 313 W N 3.176 124.414 121.300 -0.104 0.000 2.311 313 W HA -0.163 4.496 4.660 -0.002 0.000 0.326 313 W C 2.154 178.596 176.519 -0.128 0.000 1.239 313 W CA 1.426 58.718 57.345 -0.089 0.000 1.258 313 W CB -1.410 28.027 29.460 -0.038 0.000 1.165 313 W HN 0.433 nan 8.180 nan 0.000 0.466 314 V N 0.330 120.322 119.914 0.129 0.000 2.313 314 V HA -0.364 3.755 4.120 -0.002 0.000 0.253 314 V C 2.219 178.159 176.094 -0.257 0.000 1.070 314 V CA 2.046 64.335 62.300 -0.019 0.000 1.057 314 V CB -1.690 30.128 31.823 -0.008 0.000 0.653 314 V HN 0.046 nan 8.190 nan 0.000 0.450 315 V N -0.748 118.857 119.914 -0.515 0.000 2.261 315 V HA -0.342 3.777 4.120 -0.002 0.000 0.246 315 V C 2.518 178.437 176.094 -0.292 0.000 1.047 315 V CA 2.392 64.210 62.300 -0.803 0.000 1.015 315 V CB -0.601 30.823 31.823 -0.665 0.000 0.642 315 V HN 0.599 nan 8.190 nan 0.000 0.446 316 Q N -0.702 119.020 119.800 -0.131 0.000 2.096 316 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 316 Q C 2.204 178.209 176.000 0.008 0.000 0.982 316 Q CA 1.949 57.729 55.803 -0.039 0.000 0.850 316 Q CB -0.275 28.453 28.738 -0.016 0.000 0.901 316 Q HN 0.607 nan 8.270 nan 0.000 0.422 317 I N 0.714 121.289 120.570 0.008 0.000 2.091 317 I HA -0.355 3.814 4.170 -0.002 0.000 0.239 317 I C 2.502 178.687 176.117 0.113 0.000 1.061 317 I CA 1.223 62.565 61.300 0.070 0.000 1.317 317 I CB -0.645 37.387 38.000 0.053 0.000 1.031 317 I HN 0.199 nan 8.210 nan 0.000 0.401 318 A N 1.055 123.912 122.820 0.061 0.000 1.892 318 A HA -0.321 3.998 4.320 -0.002 0.000 0.218 318 A C 2.056 179.698 177.584 0.097 0.000 1.188 318 A CA 2.600 54.693 52.037 0.094 0.000 0.631 318 A CB -1.061 18.038 19.000 0.164 0.000 0.822 318 A HN 0.553 nan 8.150 nan 0.000 0.447 319 N N -1.360 117.387 118.700 0.079 0.000 2.272 319 N HA -0.154 4.584 4.740 -0.002 0.000 0.185 319 N C 1.263 176.838 175.510 0.109 0.000 1.014 319 N CA 1.710 54.816 53.050 0.094 0.000 0.870 319 N CB -0.407 38.120 38.487 0.067 0.000 0.975 319 N HN 0.430 nan 8.380 nan 0.000 0.433 320 F N 1.155 121.062 119.950 -0.072 0.000 2.074 320 F HA 0.177 4.703 4.527 -0.002 0.000 0.290 320 F C 1.871 177.529 175.800 -0.235 0.000 1.118 320 F CA 0.999 58.914 58.000 -0.143 0.000 1.199 320 F CB -0.665 38.259 39.000 -0.127 0.000 1.012 320 F HN 0.021 nan 8.300 nan 0.000 0.472 321 I N 0.469 120.849 120.570 -0.316 0.000 2.502 321 I HA -0.264 3.905 4.170 -0.002 0.000 0.258 321 I C 2.038 177.993 176.117 -0.270 0.000 1.172 321 I CA 1.501 62.556 61.300 -0.409 0.000 1.430 321 I CB -0.994 36.934 38.000 -0.120 0.000 1.086 321 I HN 0.323 nan 8.210 nan 0.000 0.440 322 S N -0.394 115.251 115.700 -0.092 0.000 2.556 322 S HA 0.138 4.606 4.470 -0.002 0.000 0.216 322 S C 0.685 175.514 174.600 0.383 0.000 0.970 322 S CA -0.469 57.842 58.200 0.184 0.000 0.912 322 S CB -0.360 62.941 63.200 0.168 0.000 0.790 322 S HN 0.399 nan 8.310 nan 0.000 0.504 323 F N 1.009 120.922 119.950 -0.063 0.000 3.028 323 F HA -0.069 4.456 4.527 -0.002 0.000 0.306 323 F C 1.511 177.317 175.800 0.010 0.000 0.896 323 F CA 0.488 58.466 58.000 -0.037 0.000 1.184 323 F CB -1.941 37.031 39.000 -0.046 0.000 1.213 323 F HN 0.537 nan 8.300 nan 0.000 0.629 324 G N -0.771 108.108 108.800 0.131 0.000 2.383 324 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.229 324 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.229 324 G C 1.172 176.141 174.900 0.115 0.000 1.089 324 G CA 0.207 45.375 45.100 0.113 0.000 0.640 324 G HN 0.511 nan 8.290 nan 0.000 0.510 325 I N 1.564 122.213 120.570 0.131 0.000 2.065 325 I HA -0.181 3.988 4.170 -0.002 0.000 0.236 325 I C 1.799 178.015 176.117 0.165 0.000 1.028 325 I CA 1.823 63.188 61.300 0.109 0.000 1.299 325 I CB -0.306 37.760 38.000 0.108 0.000 1.015 325 I HN 0.260 nan 8.210 nan 0.000 0.396 326 I N 2.173 122.882 120.570 0.231 0.000 2.532 326 I HA -0.051 4.118 4.170 -0.002 0.000 0.302 326 I C 0.209 176.482 176.117 0.260 0.000 1.176 326 I CA -0.520 60.983 61.300 0.337 0.000 1.975 326 I CB -1.285 36.892 38.000 0.294 0.000 1.536 326 I HN 0.337 nan 8.210 nan 0.000 0.919 327 D N 3.234 123.771 120.400 0.229 0.000 2.398 327 D HA 0.191 4.830 4.640 -0.002 0.000 0.264 327 D C 1.416 177.822 176.300 0.178 0.000 1.263 327 D CA -0.158 53.935 54.000 0.155 0.000 1.037 327 D CB 0.708 41.576 40.800 0.114 0.000 1.101 327 D HN 0.196 nan 8.370 nan 0.000 0.551 328 A N -0.253 122.629 122.820 0.103 0.000 1.859 328 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 328 A C 2.010 179.704 177.584 0.184 0.000 1.198 328 A CA 2.608 54.707 52.037 0.104 0.000 0.629 328 A CB -1.113 17.917 19.000 0.049 0.000 0.830 328 A HN 0.698 nan 8.150 nan 0.000 0.446 329 K N -1.665 118.826 120.400 0.151 0.000 2.001 329 K HA -0.254 4.065 4.320 -0.002 0.000 0.223 329 K C 1.811 178.540 176.600 0.215 0.000 1.055 329 K CA 2.290 58.669 56.287 0.154 0.000 0.965 329 K CB -0.482 32.096 32.500 0.130 0.000 0.730 329 K HN 0.377 nan 8.250 nan 0.000 0.449 330 F N 0.792 120.788 119.950 0.075 0.000 2.216 330 F HA -0.156 4.370 4.527 -0.002 0.000 0.300 330 F C 1.884 177.715 175.800 0.051 0.000 1.085 330 F CA 1.020 59.053 58.000 0.054 0.000 1.326 330 F CB -0.559 38.468 39.000 0.046 0.000 1.027 330 F HN 0.150 nan 8.300 nan 0.000 0.497 331 F N 0.601 120.479 119.950 -0.119 0.000 2.075 331 F HA -0.007 4.518 4.527 -0.002 0.000 0.297 331 F C 2.512 178.160 175.800 -0.254 0.000 1.113 331 F CA 1.980 59.817 58.000 -0.273 0.000 1.218 331 F CB -1.109 37.775 39.000 -0.193 0.000 0.984 331 F HN -0.036 nan 8.300 nan 0.000 0.472 332 G N 0.091 108.990 108.800 0.165 0.000 2.476 332 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.218 332 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.218 332 G C 1.748 176.625 174.900 -0.039 0.000 1.164 332 G CA 1.433 46.630 45.100 0.160 0.000 0.768 332 G HN 0.364 nan 8.290 nan 0.000 0.560 333 V N 0.935 120.801 119.914 -0.079 0.000 2.237 333 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 333 V C 2.949 178.942 176.094 -0.168 0.000 1.046 333 V CA 1.806 64.042 62.300 -0.106 0.000 1.007 333 V CB -0.616 31.228 31.823 0.034 0.000 0.638 333 V HN 0.363 nan 8.190 nan 0.000 0.445 334 L N 0.131 121.121 121.223 -0.387 0.000 2.013 334 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 334 L C 2.741 179.422 176.870 -0.315 0.000 1.073 334 L CA 1.800 56.380 54.840 -0.433 0.000 0.753 334 L CB -0.882 40.712 42.059 -0.775 0.000 0.890 334 L HN 0.385 nan 8.230 nan 0.000 0.432 335 A N -0.564 121.992 122.820 -0.441 0.000 1.917 335 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 335 A C 2.318 179.969 177.584 0.112 0.000 1.182 335 A CA 2.329 54.217 52.037 -0.247 0.000 0.633 335 A CB -0.546 18.338 19.000 -0.194 0.000 0.819 335 A HN 0.442 nan 8.150 nan 0.000 0.448 336 M N -1.797 117.789 119.600 -0.023 0.000 2.074 336 M HA -0.070 4.408 4.480 -0.002 0.000 0.259 336 M C 1.964 178.209 176.300 -0.092 0.000 1.079 336 M CA 1.987 57.240 55.300 -0.079 0.000 1.119 336 M CB -0.277 32.127 32.600 -0.327 0.000 1.297 336 M HN 0.355 nan 8.290 nan 0.000 0.416 337 F N 0.454 120.366 119.950 -0.063 0.000 2.154 337 F HA -0.137 4.388 4.527 -0.002 0.000 0.301 337 F C 2.468 178.266 175.800 -0.003 0.000 1.087 337 F CA 1.591 59.542 58.000 -0.081 0.000 1.274 337 F CB -1.614 37.313 39.000 -0.122 0.000 1.009 337 F HN 0.319 nan 8.300 nan 0.000 0.485 338 G N -0.535 108.383 108.800 0.197 0.000 2.421 338 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 338 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 338 G C 1.945 177.025 174.900 0.301 0.000 1.171 338 G CA 0.900 46.139 45.100 0.233 0.000 0.775 338 G HN 0.471 nan 8.290 nan 0.000 0.543 339 A N 0.499 123.513 122.820 0.324 0.000 1.986 339 A HA -0.051 4.268 4.320 -0.002 0.000 0.220 339 A C 2.388 180.127 177.584 0.260 0.000 1.171 339 A CA 1.552 53.645 52.037 0.094 0.000 0.640 339 A CB -0.319 18.651 19.000 -0.049 0.000 0.811 339 A HN 0.441 nan 8.150 nan 0.000 0.451 340 I N -1.369 119.334 120.570 0.222 0.000 2.296 340 I HA -0.116 4.053 4.170 -0.002 0.000 0.242 340 I C 2.330 178.518 176.117 0.117 0.000 1.087 340 I CA 0.808 62.222 61.300 0.189 0.000 1.393 340 I CB -0.351 37.686 38.000 0.062 0.000 1.093 340 I HN 0.388 nan 8.210 nan 0.000 0.421 341 L N 1.637 122.931 121.223 0.119 0.000 2.021 341 L HA -0.196 4.143 4.340 -0.002 0.000 0.215 341 L C 2.586 179.492 176.870 0.061 0.000 1.074 341 L CA 2.311 57.209 54.840 0.096 0.000 0.760 341 L CB -0.922 41.194 42.059 0.096 0.000 0.889 341 L HN 0.277 nan 8.230 nan 0.000 0.433 342 V N -1.947 117.976 119.914 0.015 0.000 2.287 342 V HA -0.357 3.762 4.120 -0.002 0.000 0.248 342 V C 2.513 178.458 176.094 -0.248 0.000 1.053 342 V CA 2.343 64.596 62.300 -0.079 0.000 1.027 342 V CB -1.137 30.608 31.823 -0.131 0.000 0.646 342 V HN 0.662 nan 8.190 nan 0.000 0.447 343 M N 0.874 120.207 119.600 -0.444 0.000 2.202 343 M HA -0.096 4.382 4.480 -0.002 0.000 0.262 343 M C 2.128 178.506 176.300 0.129 0.000 1.063 343 M CA 2.212 57.252 55.300 -0.434 0.000 1.097 343 M CB -0.375 32.093 32.600 -0.220 0.000 1.382 343 M HN 0.530 nan 8.290 nan 0.000 0.413 344 A N 0.049 122.988 122.820 0.198 0.000 1.968 344 A HA -0.004 4.314 4.320 -0.002 0.000 0.217 344 A C 1.828 179.702 177.584 0.483 0.000 1.169 344 A CA 0.972 53.255 52.037 0.410 0.000 0.638 344 A CB -0.684 18.461 19.000 0.242 0.000 0.812 344 A HN 0.587 nan 8.150 nan 0.000 0.446 345 L N -0.487 120.929 121.223 0.321 0.000 2.599 345 L HA 0.011 4.350 4.340 -0.002 0.000 0.230 345 L C 2.145 179.230 176.870 0.358 0.000 1.141 345 L CA 0.097 55.211 54.840 0.457 0.000 0.877 345 L CB -0.302 41.908 42.059 0.251 0.000 1.009 345 L HN 0.257 nan 8.230 nan 0.000 0.447 346 V N 1.984 121.943 119.914 0.074 0.000 2.511 346 V HA -0.208 3.910 4.120 -0.002 0.000 0.257 346 V C -0.371 175.501 176.094 -0.370 0.000 1.088 346 V CA 2.038 64.220 62.300 -0.197 0.000 1.098 346 V CB -0.576 30.935 31.823 -0.520 0.000 0.674 346 V HN 0.332 nan 8.190 nan 0.000 0.470 347 P HA -0.081 nan 4.420 nan 0.000 0.223 347 P C 1.131 178.065 177.300 -0.610 0.000 1.151 347 P CA 1.427 64.163 63.100 -0.607 0.000 0.787 347 P CB -0.093 30.890 31.700 -1.195 0.000 0.788 348 W N -1.856 119.445 121.300 0.001 0.000 3.107 348 W HA 0.298 4.957 4.660 -0.002 0.000 0.293 348 W C 1.350 177.866 176.519 -0.006 0.000 1.239 348 W CA 0.123 57.473 57.345 0.009 0.000 1.653 348 W CB -0.177 29.293 29.460 0.017 0.000 1.068 348 W HN -0.057 nan 8.180 nan 0.000 0.615 349 L N -0.282 121.031 121.223 0.151 0.000 2.375 349 L HA 0.070 4.409 4.340 -0.002 0.000 0.215 349 L C 0.624 177.487 176.870 -0.012 0.000 1.108 349 L CA 0.806 55.685 54.840 0.065 0.000 0.830 349 L CB -0.425 41.664 42.059 0.050 0.000 0.959 349 L HN -0.297 nan 8.230 nan 0.000 0.457 350 D N 0.927 121.314 120.400 -0.021 0.000 2.365 350 D HA 0.037 4.676 4.640 -0.002 0.000 0.237 350 D C 1.118 177.413 176.300 -0.008 0.000 1.190 350 D CA 0.079 54.071 54.000 -0.012 0.000 0.867 350 D CB 1.525 42.377 40.800 0.086 0.000 1.050 350 D HN 0.105 nan 8.370 nan 0.000 0.491 351 T N 0.076 114.623 114.554 -0.011 0.000 3.067 351 T HA 0.007 4.356 4.350 -0.002 0.000 0.257 351 T C 1.215 175.904 174.700 -0.018 0.000 1.105 351 T CA -0.286 61.809 62.100 -0.007 0.000 1.104 351 T CB 0.066 68.934 68.868 0.000 0.000 0.925 351 T HN 0.234 nan 8.240 nan 0.000 0.498 352 S N 3.436 119.124 115.700 -0.021 0.000 2.552 352 S HA 0.161 4.630 4.470 -0.002 0.000 0.289 352 S C -1.271 173.291 174.600 -0.064 0.000 1.304 352 S CA -1.068 57.111 58.200 -0.034 0.000 1.063 352 S CB 0.805 63.983 63.200 -0.036 0.000 0.848 352 S HN 0.262 nan 8.310 nan 0.000 0.499 353 P HA 0.171 nan 4.420 nan 0.000 0.261 353 P C -0.438 176.813 177.300 -0.081 0.000 1.268 353 P CA -0.011 63.049 63.100 -0.067 0.000 0.833 353 P CB 0.119 31.793 31.700 -0.043 0.000 1.231 354 V N 1.928 121.787 119.914 -0.091 0.000 2.408 354 V HA 0.190 4.309 4.120 -0.002 0.000 0.267 354 V C 2.082 178.077 176.094 -0.165 0.000 1.047 354 V CA -0.150 62.094 62.300 -0.094 0.000 0.937 354 V CB 0.922 32.702 31.823 -0.073 0.000 0.999 354 V HN -0.021 nan 8.190 nan 0.000 0.472 355 R N 3.774 124.188 120.500 -0.143 0.000 2.107 355 R HA -0.070 4.269 4.340 -0.002 0.000 0.223 355 R C 1.481 177.611 176.300 -0.282 0.000 1.138 355 R CA 1.646 57.622 56.100 -0.207 0.000 0.900 355 R CB -0.324 29.901 30.300 -0.126 0.000 0.814 355 R HN 0.701 nan 8.270 nan 0.000 0.437 356 S N -0.876 114.716 115.700 -0.179 0.000 2.552 356 S HA 0.091 4.559 4.470 -0.002 0.000 0.289 356 S C 1.059 175.306 174.600 -0.588 0.000 1.304 356 S CA -0.017 58.008 58.200 -0.292 0.000 1.063 356 S CB 1.209 64.302 63.200 -0.179 0.000 0.848 356 S HN 0.532 nan 8.310 nan 0.000 0.499 357 G N 3.735 111.945 108.800 -0.983 0.000 2.920 357 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.208 357 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.208 357 G C 1.281 175.584 174.900 -0.994 0.000 1.159 357 G CA -0.043 44.258 45.100 -1.331 0.000 0.784 357 G HN 0.792 nan 8.290 nan 0.000 0.535 358 R N -0.388 119.584 120.500 -0.880 0.000 2.189 358 R HA -0.053 4.286 4.340 -0.002 0.000 0.223 358 R C 0.332 176.296 176.300 -0.561 0.000 1.092 358 R CA 0.781 56.510 56.100 -0.619 0.000 0.989 358 R CB -0.103 29.767 30.300 -0.717 0.000 0.876 358 R HN 0.408 nan 8.270 nan 0.000 0.457 359 Y N 0.020 120.235 120.300 -0.142 0.000 2.774 359 Y HA 0.389 4.937 4.550 -0.002 0.000 0.305 359 Y C -0.538 175.304 175.900 -0.097 0.000 1.067 359 Y CA -0.577 57.471 58.100 -0.086 0.000 1.304 359 Y CB 0.406 38.821 38.460 -0.076 0.000 1.209 359 Y HN -0.182 nan 8.280 nan 0.000 0.543 360 R N 0.093 120.577 120.500 -0.026 0.000 2.721 360 R HA 0.253 4.591 4.340 -0.002 0.000 0.272 360 R C -2.481 173.893 176.300 0.122 0.000 1.721 360 R CA -1.469 54.645 56.100 0.024 0.000 1.325 360 R CB 1.190 31.436 30.300 -0.089 0.000 1.271 360 R HN 0.019 nan 8.270 nan 0.000 0.556 361 P HA -0.198 nan 4.420 nan 0.000 0.216 361 P C 1.009 178.383 177.300 0.124 0.000 1.153 361 P CA 1.683 64.853 63.100 0.118 0.000 0.858 361 P CB 0.258 32.011 31.700 0.089 0.000 0.789 362 M N -3.226 116.457 119.600 0.137 0.000 2.160 362 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 362 M C 2.061 178.459 176.300 0.162 0.000 1.073 362 M CA 1.383 56.752 55.300 0.114 0.000 1.142 362 M CB -0.881 31.823 32.600 0.174 0.000 1.358 362 M HN -0.140 nan 8.290 nan 0.000 0.422 363 F N 2.139 122.164 119.950 0.124 0.000 2.027 363 F HA -0.312 4.213 4.527 -0.002 0.000 0.297 363 F C 2.221 178.131 175.800 0.184 0.000 1.129 363 F CA 1.952 60.054 58.000 0.170 0.000 1.195 363 F CB -0.399 38.620 39.000 0.031 0.000 0.960 363 F HN -0.041 nan 8.300 nan 0.000 0.485 364 K N -0.070 120.621 120.400 0.485 0.000 2.163 364 K HA -0.262 4.057 4.320 -0.002 0.000 0.210 364 K C 1.969 178.812 176.600 0.404 0.000 1.048 364 K CA 1.901 58.471 56.287 0.472 0.000 0.928 364 K CB -0.573 32.178 32.500 0.419 0.000 0.716 364 K HN 0.325 nan 8.250 nan 0.000 0.459 365 I N 0.203 120.855 120.570 0.136 0.000 2.163 365 I HA -0.242 3.927 4.170 -0.002 0.000 0.240 365 I C 2.254 178.333 176.117 -0.064 0.000 1.081 365 I CA 1.623 62.905 61.300 -0.029 0.000 1.353 365 I CB -1.254 36.554 38.000 -0.320 0.000 1.054 365 I HN 0.105 nan 8.210 nan 0.000 0.407 366 Y N -0.192 120.174 120.300 0.109 0.000 2.293 366 Y HA -0.231 4.318 4.550 -0.002 0.000 0.291 366 Y C 2.461 178.316 175.900 -0.075 0.000 1.137 366 Y CA 0.904 59.080 58.100 0.127 0.000 1.202 366 Y CB -1.171 37.398 38.460 0.183 0.000 0.990 366 Y HN 0.085 nan 8.280 nan 0.000 0.537 367 F N -0.794 119.016 119.950 -0.234 0.000 2.046 367 F HA -0.251 4.275 4.527 -0.002 0.000 0.297 367 F C 1.748 177.309 175.800 -0.398 0.000 1.123 367 F CA 1.556 59.261 58.000 -0.493 0.000 1.199 367 F CB -0.770 37.960 39.000 -0.451 0.000 0.972 367 F HN 0.008 nan 8.300 nan 0.000 0.474 368 W N 0.677 121.995 121.300 0.030 0.000 2.364 368 W HA -0.147 4.512 4.660 -0.002 0.000 0.281 368 W C 2.262 178.628 176.519 -0.255 0.000 1.219 368 W CA 1.005 58.274 57.345 -0.126 0.000 1.220 368 W CB -0.557 28.927 29.460 0.039 0.000 1.127 368 W HN 0.095 nan 8.180 nan 0.000 0.556 369 L N -0.752 120.442 121.223 -0.048 0.000 2.093 369 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 369 L C 2.399 179.126 176.870 -0.239 0.000 1.085 369 L CA 0.651 55.369 54.840 -0.204 0.000 0.755 369 L CB -0.940 40.907 42.059 -0.353 0.000 0.904 369 L HN 0.023 nan 8.230 nan 0.000 0.435 370 L N 0.160 121.239 121.223 -0.241 0.000 1.989 370 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 370 L C 2.651 179.410 176.870 -0.186 0.000 1.071 370 L CA 2.165 56.861 54.840 -0.240 0.000 0.749 370 L CB -0.781 40.745 42.059 -0.888 0.000 0.890 370 L HN 0.178 nan 8.230 nan 0.000 0.431 371 A N -0.474 122.019 122.820 -0.545 0.000 1.851 371 A HA -0.196 4.122 4.320 -0.002 0.000 0.216 371 A C 2.480 179.954 177.584 -0.183 0.000 1.195 371 A CA 2.460 54.117 52.037 -0.633 0.000 0.622 371 A CB -1.473 17.084 19.000 -0.738 0.000 0.831 371 A HN 0.616 nan 8.150 nan 0.000 0.444 372 A N -0.266 122.490 122.820 -0.106 0.000 1.903 372 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 372 A C 1.866 179.447 177.584 -0.006 0.000 1.191 372 A CA 2.580 54.590 52.037 -0.046 0.000 0.638 372 A CB -0.938 18.023 19.000 -0.065 0.000 0.823 372 A HN 0.571 nan 8.150 nan 0.000 0.451 373 D N -1.502 118.910 120.400 0.020 0.000 2.092 373 D HA -0.185 4.453 4.640 -0.002 0.000 0.193 373 D C 1.668 178.071 176.300 0.172 0.000 0.994 373 D CA 1.606 55.677 54.000 0.119 0.000 0.828 373 D CB -0.366 40.592 40.800 0.262 0.000 0.963 373 D HN 0.360 nan 8.370 nan 0.000 0.450 374 F N 0.518 120.536 119.950 0.114 0.000 2.087 374 F HA -0.261 4.265 4.527 -0.002 0.000 0.299 374 F C 2.188 177.978 175.800 -0.017 0.000 1.100 374 F CA 1.407 59.444 58.000 0.062 0.000 1.226 374 F CB -0.499 38.636 39.000 0.223 0.000 0.983 374 F HN -0.084 nan 8.300 nan 0.000 0.479 375 V N 0.933 120.903 119.914 0.093 0.000 2.237 375 V HA -0.338 3.781 4.120 -0.002 0.000 0.245 375 V C 2.435 178.535 176.094 0.009 0.000 1.046 375 V CA 2.296 64.609 62.300 0.021 0.000 1.007 375 V CB -0.764 31.081 31.823 0.037 0.000 0.638 375 V HN 0.378 nan 8.190 nan 0.000 0.445 376 I N -0.469 120.121 120.570 0.034 0.000 2.118 376 I HA -0.335 3.833 4.170 -0.002 0.000 0.241 376 I C 2.492 178.691 176.117 0.136 0.000 1.070 376 I CA 1.796 63.165 61.300 0.116 0.000 1.327 376 I CB -0.538 37.507 38.000 0.074 0.000 1.034 376 I HN 0.250 nan 8.210 nan 0.000 0.405 377 L N 0.199 121.411 121.223 -0.018 0.000 2.021 377 L HA -0.305 4.034 4.340 -0.002 0.000 0.215 377 L C 2.720 179.480 176.870 -0.183 0.000 1.074 377 L CA 2.084 56.841 54.840 -0.138 0.000 0.760 377 L CB -0.693 41.188 42.059 -0.297 0.000 0.889 377 L HN 0.345 nan 8.230 nan 0.000 0.433 378 T N -1.686 112.721 114.554 -0.246 0.000 2.643 378 T HA -0.292 4.057 4.350 -0.002 0.000 0.264 378 T C 1.208 175.878 174.700 -0.051 0.000 1.045 378 T CA 1.696 63.681 62.100 -0.191 0.000 1.155 378 T CB -0.607 68.148 68.868 -0.188 0.000 0.863 378 T HN 0.552 nan 8.240 nan 0.000 0.420 379 W N 2.729 123.950 121.300 -0.132 0.000 2.290 379 W HA -0.282 4.377 4.660 -0.002 0.000 0.318 379 W C 2.223 178.671 176.519 -0.118 0.000 1.248 379 W CA 2.132 59.415 57.345 -0.103 0.000 1.263 379 W CB -0.813 28.598 29.460 -0.081 0.000 1.147 379 W HN 0.170 nan 8.180 nan 0.000 0.494 380 V N -0.409 119.326 119.914 -0.297 0.000 2.515 380 V HA -0.001 4.117 4.120 -0.002 0.000 0.250 380 V C 2.217 178.051 176.094 -0.434 0.000 1.058 380 V CA 1.977 63.941 62.300 -0.559 0.000 1.064 380 V CB -2.026 29.680 31.823 -0.194 0.000 0.675 380 V HN 0.326 nan 8.190 nan 0.000 0.461 381 G N 0.190 108.854 108.800 -0.227 0.000 2.479 381 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.220 381 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.220 381 G C 1.501 176.384 174.900 -0.027 0.000 1.115 381 G CA 0.988 46.081 45.100 -0.011 0.000 0.757 381 G HN 0.870 nan 8.290 nan 0.000 0.560 382 A N -1.030 121.635 122.820 -0.259 0.000 2.218 382 A HA 0.293 4.612 4.320 -0.002 0.000 0.209 382 A C 1.482 178.822 177.584 -0.406 0.000 1.168 382 A CA 0.391 52.253 52.037 -0.293 0.000 0.804 382 A CB 0.063 18.870 19.000 -0.322 0.000 0.834 382 A HN 0.336 nan 8.150 nan 0.000 0.482 383 Q N -0.056 119.393 119.800 -0.585 0.000 2.166 383 Q HA 0.390 4.729 4.340 -0.002 0.000 0.226 383 Q C -0.371 175.357 176.000 -0.452 0.000 0.989 383 Q CA -0.344 55.010 55.803 -0.750 0.000 0.966 383 Q CB 0.280 28.137 28.738 -1.469 0.000 1.173 383 Q HN 0.571 nan 8.270 nan 0.000 0.509 384 Q N -0.125 119.440 119.800 -0.393 0.000 2.316 384 Q HA 0.196 4.535 4.340 -0.002 0.000 0.215 384 Q C 0.810 176.780 176.000 -0.049 0.000 1.020 384 Q CA 0.019 55.748 55.803 -0.123 0.000 0.970 384 Q CB 0.429 29.163 28.738 -0.006 0.000 1.187 384 Q HN 0.643 nan 8.270 nan 0.000 0.546 385 T N -2.626 111.922 114.554 -0.010 0.000 3.148 385 T HA -0.034 4.315 4.350 -0.002 0.000 0.253 385 T C 0.928 175.661 174.700 0.056 0.000 1.134 385 T CA 0.343 62.434 62.100 -0.014 0.000 1.051 385 T CB -0.569 68.274 68.868 -0.043 0.000 0.959 385 T HN 0.732 nan 8.240 nan 0.000 0.525 386 T N 0.163 114.799 114.554 0.137 0.000 2.754 386 T HA 0.467 4.816 4.350 -0.002 0.000 0.286 386 T C -0.078 174.734 174.700 0.186 0.000 0.997 386 T CA -1.017 61.186 62.100 0.172 0.000 0.982 386 T CB 0.343 69.320 68.868 0.182 0.000 1.027 386 T HN 0.175 nan 8.240 nan 0.000 0.529 387 F N 3.104 123.075 119.950 0.034 0.000 2.471 387 F HA 0.376 4.902 4.527 -0.002 0.000 0.353 387 F C -1.245 174.415 175.800 -0.234 0.000 1.113 387 F CA -2.134 55.862 58.000 -0.006 0.000 1.262 387 F CB 0.872 39.898 39.000 0.043 0.000 1.146 387 F HN 0.424 nan 8.300 nan 0.000 0.578 388 P HA -0.066 nan 4.420 nan 0.000 0.255 388 P C 0.844 177.782 177.300 -0.603 0.000 1.248 388 P CA 0.805 62.970 63.100 -1.557 0.000 0.807 388 P CB -0.065 30.835 31.700 -1.334 0.000 1.150 389 Y N 3.049 123.224 120.300 -0.208 0.000 2.081 389 Y HA -0.261 4.288 4.550 -0.002 0.000 0.280 389 Y C 2.425 178.245 175.900 -0.134 0.000 1.163 389 Y CA 1.754 59.774 58.100 -0.134 0.000 1.135 389 Y CB -1.908 36.456 38.460 -0.161 0.000 0.970 389 Y HN 0.098 nan 8.280 nan 0.000 0.498 390 D N -1.364 119.038 120.400 0.004 0.000 2.172 390 D HA -0.282 4.356 4.640 -0.002 0.000 0.196 390 D C 1.833 177.970 176.300 -0.271 0.000 0.999 390 D CA 1.749 55.657 54.000 -0.153 0.000 0.856 390 D CB -1.200 39.505 40.800 -0.159 0.000 0.934 390 D HN 0.473 nan 8.370 nan 0.000 0.453 391 W N 0.860 122.074 121.300 -0.142 0.000 2.408 391 W HA 0.166 4.825 4.660 -0.002 0.000 0.311 391 W C 2.742 179.200 176.519 -0.102 0.000 1.190 391 W CA 0.479 57.745 57.345 -0.132 0.000 1.321 391 W CB -0.434 28.928 29.460 -0.163 0.000 1.143 391 W HN -0.128 nan 8.180 nan 0.000 0.501 392 I N 0.505 121.156 120.570 0.136 0.000 2.113 392 I HA -0.455 3.713 4.170 -0.002 0.000 0.242 392 I C 2.664 178.820 176.117 0.065 0.000 1.064 392 I CA 2.052 63.424 61.300 0.120 0.000 1.320 392 I CB -1.303 36.805 38.000 0.180 0.000 1.028 392 I HN 0.002 nan 8.210 nan 0.000 0.406 393 S N 1.320 117.016 115.700 -0.007 0.000 2.374 393 S HA -0.221 4.247 4.470 -0.002 0.000 0.227 393 S C 2.069 176.589 174.600 -0.134 0.000 1.037 393 S CA 1.273 59.416 58.200 -0.095 0.000 1.024 393 S CB -1.035 62.049 63.200 -0.194 0.000 0.861 393 S HN 0.433 nan 8.310 nan 0.000 0.456 394 L N 0.858 121.969 121.223 -0.187 0.000 2.012 394 L HA -0.070 4.268 4.340 -0.002 0.000 0.210 394 L C 2.659 179.528 176.870 -0.002 0.000 1.073 394 L CA 1.759 56.474 54.840 -0.209 0.000 0.748 394 L CB -0.508 41.340 42.059 -0.351 0.000 0.891 394 L HN 0.381 nan 8.230 nan 0.000 0.431 395 I N -0.621 119.998 120.570 0.082 0.000 2.226 395 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 395 I C 2.792 179.037 176.117 0.212 0.000 1.100 395 I CA 1.105 62.507 61.300 0.169 0.000 1.374 395 I CB -0.685 37.420 38.000 0.175 0.000 1.057 395 I HN 0.224 nan 8.210 nan 0.000 0.413 396 A N 0.965 123.883 122.820 0.163 0.000 1.851 396 A HA -0.234 4.084 4.320 -0.002 0.000 0.216 396 A C 2.543 180.303 177.584 0.293 0.000 1.195 396 A CA 2.566 54.724 52.037 0.201 0.000 0.622 396 A CB -0.981 18.083 19.000 0.106 0.000 0.831 396 A HN 0.430 nan 8.150 nan 0.000 0.444 397 S N 0.245 116.071 115.700 0.211 0.000 2.359 397 S HA -0.113 4.356 4.470 -0.002 0.000 0.224 397 S C 2.302 177.259 174.600 0.595 0.000 1.035 397 S CA 1.419 59.831 58.200 0.353 0.000 1.018 397 S CB -0.721 62.615 63.200 0.227 0.000 0.876 397 S HN 0.867 nan 8.310 nan 0.000 0.448 398 A N 1.114 124.196 122.820 0.437 0.000 1.859 398 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 398 A C 1.990 179.832 177.584 0.430 0.000 1.198 398 A CA 1.988 54.276 52.037 0.418 0.000 0.629 398 A CB -1.290 17.887 19.000 0.294 0.000 0.830 398 A HN 0.555 nan 8.150 nan 0.000 0.446 399 Y N -0.904 119.578 120.300 0.304 0.000 2.193 399 Y HA -0.273 4.276 4.550 -0.002 0.000 0.285 399 Y C 2.296 178.379 175.900 0.305 0.000 1.166 399 Y CA 1.763 60.017 58.100 0.256 0.000 1.181 399 Y CB -0.372 38.207 38.460 0.197 0.000 0.976 399 Y HN 0.570 nan 8.280 nan 0.000 0.520 400 W N 0.290 121.707 121.300 0.195 0.000 2.311 400 W HA -0.346 4.312 4.660 -0.002 0.000 0.326 400 W C 1.783 178.343 176.519 0.067 0.000 1.239 400 W CA 2.465 59.870 57.345 0.100 0.000 1.258 400 W CB -1.096 28.372 29.460 0.013 0.000 1.165 400 W HN 0.176 nan 8.180 nan 0.000 0.466 401 F N 1.038 121.189 119.950 0.336 0.000 2.216 401 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 401 F C 2.760 178.582 175.800 0.036 0.000 1.085 401 F CA 1.849 59.976 58.000 0.211 0.000 1.326 401 F CB -1.498 37.631 39.000 0.215 0.000 1.027 401 F HN -0.085 nan 8.300 nan 0.000 0.497 402 A N -0.136 122.760 122.820 0.126 0.000 1.884 402 A HA -0.327 3.992 4.320 -0.002 0.000 0.219 402 A C 2.102 179.517 177.584 -0.282 0.000 1.197 402 A CA 2.086 54.068 52.037 -0.092 0.000 0.637 402 A CB -1.613 17.276 19.000 -0.185 0.000 0.827 402 A HN 0.484 nan 8.150 nan 0.000 0.450 403 Y N -0.659 119.252 120.300 -0.649 0.000 2.128 403 Y HA -0.241 4.308 4.550 -0.002 0.000 0.284 403 Y C 1.984 177.474 175.900 -0.685 0.000 1.154 403 Y CA 2.211 59.836 58.100 -0.792 0.000 1.149 403 Y CB -0.500 37.341 38.460 -1.032 0.000 0.976 403 Y HN 0.283 nan 8.280 nan 0.000 0.505 404 F N -0.863 118.834 119.950 -0.421 0.000 2.219 404 F HA -0.049 4.477 4.527 -0.002 0.000 0.294 404 F C 2.073 177.725 175.800 -0.247 0.000 1.086 404 F CA 0.999 58.762 58.000 -0.395 0.000 1.330 404 F CB -0.476 38.348 39.000 -0.293 0.000 1.047 404 F HN -0.055 nan 8.300 nan 0.000 0.495 405 L N -1.209 120.037 121.223 0.038 0.000 2.418 405 L HA -0.006 4.333 4.340 -0.002 0.000 0.218 405 L C 1.381 178.229 176.870 -0.037 0.000 1.125 405 L CA 0.206 55.070 54.840 0.040 0.000 0.835 405 L CB -0.104 42.029 42.059 0.124 0.000 0.953 405 L HN 0.023 nan 8.230 nan 0.000 0.454 406 V N -1.321 118.522 119.914 -0.118 0.000 3.668 406 V HA 0.037 4.155 4.120 -0.002 0.000 0.199 406 V C 1.979 177.938 176.094 -0.224 0.000 1.241 406 V CA 0.007 62.227 62.300 -0.134 0.000 1.308 406 V CB 0.118 31.878 31.823 -0.104 0.000 1.411 406 V HN 0.032 nan 8.190 nan 0.000 0.535 407 I N 0.842 121.206 120.570 -0.343 0.000 2.091 407 I HA -0.363 3.806 4.170 -0.002 0.000 0.240 407 I C 2.491 178.372 176.117 -0.393 0.000 1.046 407 I CA 2.117 63.142 61.300 -0.459 0.000 1.306 407 I CB -0.586 36.998 38.000 -0.692 0.000 1.018 407 I HN 0.271 nan 8.210 nan 0.000 0.404 408 L N 0.141 121.059 121.223 -0.509 0.000 2.012 408 L HA -0.174 4.164 4.340 -0.002 0.000 0.210 408 L C -0.073 176.691 176.870 -0.176 0.000 1.073 408 L CA 1.850 56.471 54.840 -0.366 0.000 0.748 408 L CB -2.076 39.692 42.059 -0.485 0.000 0.891 408 L HN 0.197 nan 8.230 nan 0.000 0.431 409 P HA -0.197 nan 4.420 nan 0.000 0.214 409 P C 1.812 179.077 177.300 -0.058 0.000 1.163 409 P CA 1.609 64.662 63.100 -0.078 0.000 0.889 409 P CB 0.087 31.748 31.700 -0.064 0.000 0.790 410 I N -1.398 119.126 120.570 -0.077 0.000 2.110 410 I HA -0.230 3.939 4.170 -0.002 0.000 0.236 410 I C 2.331 178.435 176.117 -0.022 0.000 1.068 410 I CA 1.259 62.531 61.300 -0.046 0.000 1.333 410 I CB -0.870 37.096 38.000 -0.057 0.000 1.054 410 I HN -0.155 nan 8.210 nan 0.000 0.402 411 L N 0.744 121.953 121.223 -0.024 0.000 2.230 411 L HA -0.290 4.049 4.340 -0.002 0.000 0.217 411 L C 2.507 179.401 176.870 0.041 0.000 1.090 411 L CA 1.571 56.434 54.840 0.040 0.000 0.771 411 L CB -1.128 40.978 42.059 0.079 0.000 0.892 411 L HN 0.439 nan 8.230 nan 0.000 0.438 412 G N -1.066 107.742 108.800 0.014 0.000 2.440 412 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.218 412 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.218 412 G C 1.639 176.546 174.900 0.011 0.000 1.154 412 G CA 0.868 45.974 45.100 0.010 0.000 0.767 412 G HN 0.531 nan 8.290 nan 0.000 0.552 413 A N -0.068 122.758 122.820 0.011 0.000 1.956 413 A HA 0.377 4.696 4.320 -0.002 0.000 0.212 413 A C 2.340 179.936 177.584 0.020 0.000 1.188 413 A CA 0.471 52.515 52.037 0.013 0.000 0.675 413 A CB -0.088 18.918 19.000 0.010 0.000 0.845 413 A HN 0.307 nan 8.150 nan 0.000 0.455 414 I N 0.070 120.656 120.570 0.027 0.000 2.233 414 I HA -0.113 4.056 4.170 -0.002 0.000 0.243 414 I C 1.344 177.490 176.117 0.048 0.000 1.093 414 I CA 0.540 61.863 61.300 0.038 0.000 1.380 414 I CB -0.132 37.896 38.000 0.046 0.000 1.067 414 I HN 0.458 nan 8.210 nan 0.000 0.413 415 E N 2.263 122.499 120.200 0.060 0.000 2.437 415 E HA -0.099 4.250 4.350 -0.002 0.000 0.263 415 E C -0.241 176.388 176.600 0.049 0.000 1.030 415 E CA 0.102 56.544 56.400 0.069 0.000 0.934 415 E CB 0.550 30.304 29.700 0.090 0.000 0.943 415 E HN -0.079 nan 8.360 nan 0.000 0.444 416 K N 5.691 126.121 120.400 0.050 0.000 2.357 416 K HA 0.289 4.608 4.320 -0.002 0.000 0.251 416 K C -2.299 174.324 176.600 0.038 0.000 1.069 416 K CA -2.011 54.297 56.287 0.036 0.000 0.994 416 K CB 1.167 33.687 32.500 0.033 0.000 1.411 416 K HN 0.508 nan 8.250 nan 0.000 0.450 417 P HA 0.047 nan 4.420 nan 0.000 0.268 417 P C 0.240 177.553 177.300 0.023 0.000 1.205 417 P CA -0.292 62.827 63.100 0.032 0.000 0.771 417 P CB 0.877 32.585 31.700 0.013 0.000 0.858 418 V N 2.234 122.175 119.914 0.045 0.000 3.385 418 V HA 0.327 4.445 4.120 -0.002 0.000 0.301 418 V C 1.022 177.064 176.094 -0.087 0.000 1.082 418 V CA -0.367 61.939 62.300 0.010 0.000 1.085 418 V CB 0.333 32.201 31.823 0.074 0.000 1.152 418 V HN 0.769 nan 8.190 nan 0.000 0.465 419 A N 3.052 125.783 122.820 -0.149 0.000 2.302 419 A HA 0.597 4.916 4.320 -0.002 0.000 0.295 419 A C -1.953 175.355 177.584 -0.460 0.000 1.235 419 A CA -1.219 50.685 52.037 -0.221 0.000 0.876 419 A CB -0.306 18.609 19.000 -0.142 0.000 1.133 419 A HN 0.670 nan 8.150 nan 0.000 0.533 420 P HA 0.373 nan 4.420 nan 0.000 0.285 420 P C -2.636 174.453 177.300 -0.352 0.000 1.259 420 P CA -1.210 61.446 63.100 -0.740 0.000 0.794 420 P CB 0.296 31.756 31.700 -0.400 0.000 0.940 421 P HA -0.068 nan 4.420 nan 0.000 0.271 421 P C 0.912 178.164 177.300 -0.079 0.000 1.212 421 P CA 0.181 63.211 63.100 -0.116 0.000 0.788 421 P CB 0.244 31.921 31.700 -0.039 0.000 0.865 422 A N 0.606 123.395 122.820 -0.052 0.000 1.970 422 A HA 0.108 4.426 4.320 -0.002 0.000 0.216 422 A C 0.961 178.531 177.584 -0.023 0.000 1.170 422 A CA 1.942 53.956 52.037 -0.038 0.000 0.645 422 A CB -0.707 18.275 19.000 -0.030 0.000 0.816 422 A HN 0.673 nan 8.150 nan 0.000 0.447 423 T N -4.675 109.871 114.554 -0.013 0.000 2.883 423 T HA 0.568 4.917 4.350 -0.002 0.000 0.301 423 T C 0.695 175.400 174.700 0.008 0.000 1.158 423 T CA -0.350 61.748 62.100 -0.005 0.000 1.007 423 T CB 0.758 69.624 68.868 -0.003 0.000 1.186 423 T HN 0.048 nan 8.240 nan 0.000 0.499 424 I N 0.715 121.285 120.570 -0.000 0.000 2.286 424 I HA -0.083 4.086 4.170 -0.002 0.000 0.248 424 I C 2.732 178.869 176.117 0.033 0.000 1.115 424 I CA 1.540 62.840 61.300 0.000 0.000 1.392 424 I CB -0.348 37.620 38.000 -0.052 0.000 1.065 424 I HN 0.908 nan 8.210 nan 0.000 0.418 425 E N 1.659 121.872 120.200 0.021 0.000 2.033 425 E HA -0.332 4.017 4.350 -0.002 0.000 0.199 425 E C 2.119 178.787 176.600 0.113 0.000 1.011 425 E CA 1.927 58.371 56.400 0.072 0.000 0.815 425 E CB -0.151 29.571 29.700 0.036 0.000 0.755 425 E HN 0.454 nan 8.360 nan 0.000 0.451 426 E N 0.311 120.546 120.200 0.059 0.000 2.068 426 E HA -0.307 4.042 4.350 -0.002 0.000 0.207 426 E C 2.040 178.675 176.600 0.059 0.000 1.032 426 E CA 1.890 58.316 56.400 0.044 0.000 0.839 426 E CB -0.264 29.447 29.700 0.018 0.000 0.758 426 E HN 0.355 nan 8.360 nan 0.000 0.457 427 D N -0.574 119.872 120.400 0.076 0.000 2.092 427 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 427 D C 1.961 178.332 176.300 0.118 0.000 0.994 427 D CA 0.969 55.024 54.000 0.090 0.000 0.828 427 D CB -0.329 40.533 40.800 0.104 0.000 0.963 427 D HN 0.148 nan 8.370 nan 0.000 0.450 428 F N 2.590 122.520 119.950 -0.033 0.000 2.027 428 F HA -0.267 4.260 4.527 -0.001 0.000 0.297 428 F C 2.213 177.984 175.800 -0.048 0.000 1.129 428 F CA 1.795 59.764 58.000 -0.052 0.000 1.195 428 F CB -0.896 38.065 39.000 -0.065 0.000 0.960 428 F HN 0.011 nan 8.300 nan 0.000 0.485 429 N N 0.905 119.592 118.700 -0.022 0.000 2.091 429 N HA -0.192 4.547 4.740 -0.002 0.000 0.193 429 N C 1.176 176.602 175.510 -0.140 0.000 1.021 429 N CA 1.102 54.073 53.050 -0.132 0.000 0.862 429 N CB -1.100 37.372 38.487 -0.024 0.000 1.018 429 N HN 0.371 nan 8.380 nan 0.000 0.429 430 A N 0.000 122.779 122.820 -0.069 0.000 2.254 430 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 430 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 430 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 430 A HN 0.000 nan 8.150 nan 0.000 0.486