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 2glj_1_U DATA FIRST_RESID 5 DATA SEQUENCE LLKEYKNAWD KYDDKQLKEV FALGDRFKNF ISNCKTEREC VTELIKTAEK DATA SEQUENCE SGYRNIEDIL AKGETLKEGD KVYANNRGKG LIMFLIGKEP LYTGFKILGA DATA SEQUENCE HIDSPRLDLK QNPLYEDTDL AMLETHYYGG IKKYQWVTLP LAIHGVIVKK DATA SEQUENCE DGTIVNVCVG EDDNDPVFGV SDILVHLASE QLEKKASKVI EGEDLNILIG DATA SEQUENCE SIPLKDGEEK QKVKHNIMKI LNEKYDISEE DFVSAELEIV PAGKARDYGF DATA SEQUENCE DRSMVMGYGQ DDRICAYTSF EAMLEMKNAK KTCITILVDK EEVGSIGATG DATA SEQUENCE MQSKFFENTV ADIMSXXXXX DELKLRKALY NSEMLSSDVS AAFDPNYPNV DATA SEQUENCE MEKRNSAYLG KGIVFNKYTG SRGKSGCNDA NPEYIAELRR ILSKESVNWQ DATA SEQUENCE TAELGKVDQG GGGTIAYILA EYGMQVIDCG VALLNXHAPW EISSKADIYE DATA SEQUENCE TKNGYSAFLN N 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.874 176.870 0.007 0.000 1.165 5 L CA 0.000 54.843 54.840 0.005 0.000 0.813 5 L CB 0.000 42.060 42.059 0.002 0.000 0.961 6 L N 1.033 122.257 121.223 0.001 0.000 2.333 6 L HA 0.637 4.977 4.340 -0.000 0.000 0.269 6 L C -0.372 176.502 176.870 0.006 0.000 1.010 6 L CA -0.308 54.533 54.840 0.001 0.000 0.818 6 L CB 1.617 43.666 42.059 -0.015 0.000 1.306 6 L HN 0.558 nan 8.230 nan 0.000 0.430 7 K N 1.838 122.255 120.400 0.028 0.000 2.281 7 K HA 0.259 4.579 4.320 -0.000 0.000 0.272 7 K C -0.538 176.104 176.600 0.069 0.000 1.048 7 K CA -0.382 55.942 56.287 0.061 0.000 0.898 7 K CB 0.736 33.313 32.500 0.128 0.000 1.128 7 K HN 0.649 nan 8.250 nan 0.000 0.460 8 E N 4.671 124.884 120.200 0.021 0.000 2.180 8 E HA 0.000 4.350 4.350 -0.000 0.000 0.283 8 E C -0.941 175.708 176.600 0.082 0.000 1.061 8 E CA -0.403 55.989 56.400 -0.013 0.000 0.861 8 E CB 0.448 30.122 29.700 -0.044 0.000 1.056 8 E HN 0.606 nan 8.360 nan 0.000 0.407 9 Y N 5.270 125.448 120.300 -0.203 0.000 2.525 9 Y HA -0.021 4.529 4.550 -0.000 0.000 0.337 9 Y C 0.824 176.599 175.900 -0.209 0.000 1.248 9 Y CA -0.717 57.233 58.100 -0.249 0.000 1.882 9 Y CB -0.022 38.290 38.460 -0.247 0.000 1.811 9 Y HN 0.280 nan 8.280 nan 0.000 0.434 10 K N 1.851 122.215 120.400 -0.060 0.000 2.457 10 K HA -0.140 4.180 4.320 -0.000 0.000 0.269 10 K C 0.340 176.890 176.600 -0.083 0.000 0.969 10 K CA 0.118 56.361 56.287 -0.075 0.000 0.921 10 K CB 0.353 32.799 32.500 -0.090 0.000 0.940 10 K HN 0.656 nan 8.250 nan 0.000 0.517 11 N N -1.024 117.647 118.700 -0.049 0.000 2.476 11 N HA 0.262 5.002 4.740 -0.000 0.000 0.287 11 N C 0.465 175.902 175.510 -0.121 0.000 1.262 11 N CA -0.066 52.969 53.050 -0.024 0.000 0.980 11 N CB 1.005 39.545 38.487 0.089 0.000 1.163 11 N HN 0.390 nan 8.380 nan 0.000 0.592 12 A N -0.794 121.918 122.820 -0.180 0.000 1.878 12 A HA 0.142 4.462 4.320 -0.000 0.000 0.213 12 A C 0.272 177.403 177.584 -0.754 0.000 1.192 12 A CA 0.139 51.843 52.037 -0.553 0.000 0.619 12 A CB -0.968 17.673 19.000 -0.598 0.000 0.837 12 A HN 0.695 nan 8.150 nan 0.000 0.446 13 W N 0.010 121.219 121.300 -0.152 0.000 1.645 13 W HA 0.303 4.963 4.660 -0.000 0.000 0.351 13 W C 1.134 177.632 176.519 -0.035 0.000 1.568 13 W CA 0.552 57.921 57.345 0.041 0.000 1.739 13 W CB 0.030 29.587 29.460 0.161 0.000 1.441 13 W HN 0.498 nan 8.180 nan 0.000 0.759 14 D N -1.326 119.267 120.400 0.323 0.000 4.286 14 D HA -0.388 4.252 4.640 -0.000 0.000 0.203 14 D C 1.639 178.008 176.300 0.116 0.000 1.071 14 D CA 2.125 56.225 54.000 0.167 0.000 2.291 14 D CB -1.517 39.342 40.800 0.097 0.000 1.164 14 D HN 0.425 nan 8.370 nan 0.000 0.407 15 K N 1.364 121.772 120.400 0.014 0.000 2.089 15 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 15 K C 1.957 178.610 176.600 0.089 0.000 1.048 15 K CA 1.661 57.936 56.287 -0.019 0.000 0.926 15 K CB -0.442 31.968 32.500 -0.150 0.000 0.714 15 K HN 0.324 nan 8.250 nan 0.000 0.448 16 Y N 1.037 121.415 120.300 0.130 0.000 2.285 16 Y HA -0.198 4.352 4.550 -0.000 0.000 0.227 16 Y C 1.984 177.972 175.900 0.147 0.000 1.003 16 Y CA 1.315 59.515 58.100 0.168 0.000 1.003 16 Y CB -1.229 37.377 38.460 0.243 0.000 0.994 16 Y HN 0.341 nan 8.280 nan 0.000 0.500 17 D N -1.727 118.906 120.400 0.388 0.000 3.910 17 D HA -0.411 4.229 4.640 -0.000 0.000 0.153 17 D C 0.970 177.358 176.300 0.148 0.000 0.802 17 D CA 2.607 56.735 54.000 0.214 0.000 1.009 17 D CB -0.961 39.938 40.800 0.164 0.000 0.453 17 D HN 0.508 nan 8.370 nan 0.000 0.422 18 D N -1.296 119.173 120.400 0.115 0.000 2.921 18 D HA -0.327 4.313 4.640 -0.000 0.000 0.202 18 D C 0.856 177.184 176.300 0.047 0.000 1.082 18 D CA 2.324 56.375 54.000 0.084 0.000 1.014 18 D CB -0.332 40.535 40.800 0.110 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.758 117.661 120.400 0.032 0.000 3.507 19 K HA -0.325 3.995 4.320 -0.000 0.000 0.287 19 K C 1.404 177.984 176.600 -0.034 0.000 0.922 19 K CA 2.337 58.620 56.287 -0.005 0.000 1.216 19 K CB -1.594 30.905 32.500 -0.001 0.000 1.428 19 K HN 0.575 nan 8.250 nan 0.000 0.453 20 Q N -0.028 119.764 119.800 -0.014 0.000 2.103 20 Q HA 0.239 4.579 4.340 -0.000 0.000 0.193 20 Q C 1.910 177.871 176.000 -0.066 0.000 0.986 20 Q CA 0.832 56.619 55.803 -0.027 0.000 0.834 20 Q CB -0.121 28.626 28.738 0.014 0.000 0.915 20 Q HN 0.197 nan 8.270 nan 0.000 0.483 21 L N 1.379 122.598 121.223 -0.007 0.000 2.058 21 L HA -0.365 3.975 4.340 -0.000 0.000 0.226 21 L C 2.490 179.184 176.870 -0.295 0.000 1.089 21 L CA 1.759 56.579 54.840 -0.034 0.000 0.799 21 L CB -0.616 41.536 42.059 0.154 0.000 0.900 21 L HN 0.241 nan 8.230 nan 0.000 0.442 22 K N -0.397 119.824 120.400 -0.298 0.000 1.977 22 K HA -0.283 4.037 4.320 -0.000 0.000 0.218 22 K C 2.067 178.171 176.600 -0.827 0.000 1.051 22 K CA 2.076 57.950 56.287 -0.687 0.000 0.953 22 K CB -0.299 32.033 32.500 -0.280 0.000 0.727 22 K HN 0.161 nan 8.250 nan 0.000 0.445 23 E N 0.741 120.690 120.200 -0.418 0.000 2.147 23 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 23 E C 1.515 177.928 176.600 -0.311 0.000 1.005 23 E CA 1.110 57.319 56.400 -0.318 0.000 0.810 23 E CB 0.001 29.591 29.700 -0.182 0.000 0.736 23 E HN 0.061 nan 8.360 nan 0.000 0.460 24 V N 0.797 120.541 119.914 -0.282 0.000 3.440 24 V HA -0.122 3.998 4.120 -0.000 0.000 0.274 24 V C 1.087 177.085 176.094 -0.160 0.000 1.207 24 V CA 1.647 63.850 62.300 -0.162 0.000 1.183 24 V CB -1.092 30.692 31.823 -0.065 0.000 0.837 24 V HN 0.492 nan 8.190 nan 0.000 0.532 25 F N -2.161 117.558 119.950 -0.385 0.000 2.532 25 F HA 0.501 5.028 4.527 -0.000 0.000 0.372 25 F C 1.823 177.514 175.800 -0.183 0.000 0.806 25 F CA 0.227 58.017 58.000 -0.351 0.000 0.992 25 F CB -0.423 38.082 39.000 -0.824 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.801 124.062 122.820 -0.931 0.000 1.927 26 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 26 A C 1.997 179.487 177.584 -0.157 0.000 1.185 26 A CA 2.696 54.457 52.037 -0.460 0.000 0.639 26 A CB -0.979 17.723 19.000 -0.497 0.000 0.820 26 A HN 0.569 nan 8.150 nan 0.000 0.451 27 L N -2.593 118.519 121.223 -0.185 0.000 2.672 27 L HA 0.217 4.557 4.340 -0.000 0.000 0.236 27 L C 2.411 179.263 176.870 -0.031 0.000 1.092 27 L CA 0.275 55.035 54.840 -0.133 0.000 0.887 27 L CB -0.197 41.726 42.059 -0.226 0.000 1.168 27 L HN 0.433 nan 8.230 nan 0.000 0.502 28 G N 0.531 109.325 108.800 -0.010 0.000 2.910 28 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 28 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 28 G C 0.982 176.036 174.900 0.256 0.000 1.406 28 G CA 1.075 46.242 45.100 0.111 0.000 0.816 28 G HN 0.174 nan 8.290 nan 0.000 0.669 29 D N 0.033 120.611 120.400 0.296 0.000 2.117 29 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 29 D C 1.692 178.185 176.300 0.321 0.000 0.982 29 D CA 0.284 54.486 54.000 0.337 0.000 0.828 29 D CB -0.147 40.849 40.800 0.328 0.000 0.967 29 D HN 0.004 nan 8.370 nan 0.000 0.464 30 R N 0.358 121.030 120.500 0.287 0.000 3.152 30 R HA -0.018 4.322 4.340 -0.000 0.000 0.209 30 R C -0.320 176.188 176.300 0.347 0.000 1.649 30 R CA 0.183 56.436 56.100 0.255 0.000 1.185 30 R CB -1.106 29.266 30.300 0.121 0.000 1.258 30 R HN 0.148 nan 8.270 nan 0.000 0.656 31 F N 1.418 121.528 119.950 0.266 0.000 1.717 31 F HA -0.004 4.523 4.527 -0.000 0.000 0.259 31 F C 0.601 176.537 175.800 0.226 0.000 1.252 31 F CA 0.116 58.292 58.000 0.294 0.000 1.273 31 F CB -0.208 38.889 39.000 0.161 0.000 2.021 31 F HN 0.134 nan 8.300 nan 0.000 0.124 32 K N 1.506 122.061 120.400 0.258 0.000 1.965 32 K HA -0.100 4.220 4.320 -0.000 0.000 0.214 32 K C 1.764 178.219 176.600 -0.242 0.000 1.046 32 K CA 2.155 58.495 56.287 0.088 0.000 0.944 32 K CB -1.066 31.672 32.500 0.396 0.000 0.726 32 K HN 0.518 nan 8.250 nan 0.000 0.441 33 N N -0.260 118.251 118.700 -0.315 0.000 2.013 33 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 33 N C 1.863 177.245 175.510 -0.213 0.000 1.051 33 N CA 1.469 54.178 53.050 -0.568 0.000 0.851 33 N CB -0.260 38.133 38.487 -0.157 0.000 1.044 33 N HN 0.124 nan 8.380 nan 0.000 0.422 34 F N 1.636 121.527 119.950 -0.099 0.000 2.167 34 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 34 F C 2.007 177.767 175.800 -0.067 0.000 1.066 34 F CA 1.401 59.390 58.000 -0.019 0.000 1.285 34 F CB -0.258 38.791 39.000 0.082 0.000 1.032 34 F HN 0.207 nan 8.300 nan 0.000 0.495 35 I N -1.682 118.707 120.570 -0.301 0.000 3.265 35 I HA -0.107 4.063 4.170 -0.000 0.000 0.282 35 I C 2.410 178.345 176.117 -0.303 0.000 1.207 35 I CA 0.753 61.819 61.300 -0.389 0.000 1.449 35 I CB -0.225 37.577 38.000 -0.329 0.000 1.121 35 I HN 0.178 nan 8.210 nan 0.000 0.442 36 S N 2.289 117.794 115.700 -0.325 0.000 2.351 36 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 36 S C 1.471 175.943 174.600 -0.212 0.000 1.035 36 S CA 2.011 60.038 58.200 -0.290 0.000 1.031 36 S CB -0.499 62.404 63.200 -0.496 0.000 0.928 36 S HN 0.666 nan 8.310 nan 0.000 0.433 37 N N 0.527 119.095 118.700 -0.219 0.000 2.542 37 N HA 0.055 4.795 4.740 -0.000 0.000 0.234 37 N C 0.647 176.075 175.510 -0.137 0.000 1.257 37 N CA 0.394 53.353 53.050 -0.152 0.000 0.883 37 N CB -0.819 37.584 38.487 -0.140 0.000 1.197 37 N HN 0.453 nan 8.380 nan 0.000 0.488 38 C N -0.743 118.466 119.300 -0.151 0.000 2.854 38 C HA 0.256 4.716 4.460 -0.000 0.000 0.524 38 C C 1.587 176.540 174.990 -0.061 0.000 1.332 38 C CA -0.285 58.657 59.018 -0.126 0.000 2.553 38 C CB 0.332 27.945 27.740 -0.213 0.000 3.360 38 C HN 0.366 nan 8.230 nan 0.000 0.541 39 K N 1.740 122.096 120.400 -0.073 0.000 2.410 39 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 39 K C -0.537 176.060 176.600 -0.005 0.000 1.023 39 K CA 0.554 56.826 56.287 -0.027 0.000 1.149 39 K CB 0.201 32.671 32.500 -0.050 0.000 0.859 39 K HN 0.587 nan 8.250 nan 0.000 0.514 40 T N -0.598 113.944 114.554 -0.021 0.000 3.566 40 T HA 0.236 4.586 4.350 -0.000 0.000 0.330 40 T C -0.146 174.535 174.700 -0.032 0.000 0.877 40 T CA -0.764 61.325 62.100 -0.018 0.000 1.030 40 T CB 1.104 69.942 68.868 -0.050 0.000 1.033 40 T HN 0.028 nan 8.240 nan 0.000 0.463 41 E N 1.011 121.182 120.200 -0.049 0.000 2.606 41 E HA 0.137 4.487 4.350 -0.000 0.000 0.224 41 E C 0.599 177.188 176.600 -0.018 0.000 0.930 41 E CA -0.414 55.963 56.400 -0.038 0.000 1.125 41 E CB 1.125 30.712 29.700 -0.188 0.000 1.123 41 E HN 0.268 nan 8.360 nan 0.000 0.522 42 R N 1.834 122.308 120.500 -0.042 0.000 2.415 42 R HA 0.075 4.415 4.340 -0.000 0.000 0.292 42 R C -0.798 175.500 176.300 -0.003 0.000 1.295 42 R CA -0.060 56.033 56.100 -0.012 0.000 1.137 42 R CB 0.146 30.445 30.300 -0.001 0.000 1.135 42 R HN -0.048 nan 8.270 nan 0.000 0.560 43 E N 0.869 121.067 120.200 -0.004 0.000 2.292 43 E HA -0.290 4.060 4.350 -0.000 0.000 0.232 43 E C 0.777 177.364 176.600 -0.022 0.000 1.451 43 E CA 1.365 57.757 56.400 -0.013 0.000 0.705 43 E CB -1.942 27.750 29.700 -0.013 0.000 1.169 43 E HN 0.694 nan 8.360 nan 0.000 0.373 44 C N -3.315 115.974 119.300 -0.018 0.000 2.693 44 C HA 0.368 4.828 4.460 -0.000 0.000 0.286 44 C C 1.994 176.957 174.990 -0.045 0.000 1.277 44 C CA -0.345 58.661 59.018 -0.020 0.000 1.705 44 C CB -0.961 26.782 27.740 0.005 0.000 1.879 44 C HN 0.327 nan 8.230 nan 0.000 0.607 45 V N 2.042 121.921 119.914 -0.058 0.000 2.469 45 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 45 V C 2.762 178.778 176.094 -0.131 0.000 1.064 45 V CA 2.748 64.990 62.300 -0.095 0.000 1.066 45 V CB -1.377 30.388 31.823 -0.096 0.000 0.667 45 V HN 0.680 nan 8.190 nan 0.000 0.461 46 T N -0.068 114.424 114.554 -0.104 0.000 2.607 46 T HA -0.253 4.096 4.350 -0.000 0.000 0.267 46 T C 1.767 176.389 174.700 -0.130 0.000 1.049 46 T CA 2.080 64.109 62.100 -0.118 0.000 1.162 46 T CB -0.283 68.541 68.868 -0.074 0.000 0.863 46 T HN 0.650 nan 8.240 nan 0.000 0.424 47 E N 0.641 120.788 120.200 -0.088 0.000 2.013 47 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 47 E C 2.273 178.823 176.600 -0.083 0.000 1.018 47 E CA 0.988 57.344 56.400 -0.072 0.000 0.834 47 E CB -0.409 29.268 29.700 -0.038 0.000 0.770 47 E HN 0.166 nan 8.360 nan 0.000 0.459 48 L N 1.118 122.295 121.223 -0.076 0.000 2.081 48 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 48 L C 2.250 179.055 176.870 -0.108 0.000 1.080 48 L CA 1.596 56.393 54.840 -0.071 0.000 0.754 48 L CB -0.542 41.478 42.059 -0.066 0.000 0.893 48 L HN 0.278 nan 8.230 nan 0.000 0.433 49 I N -0.580 119.870 120.570 -0.200 0.000 2.333 49 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 49 I C 2.506 178.511 176.117 -0.186 0.000 1.106 49 I CA 0.867 61.962 61.300 -0.342 0.000 1.411 49 I CB -0.125 37.515 38.000 -0.600 0.000 1.082 49 I HN 0.238 nan 8.210 nan 0.000 0.420 50 K N 0.425 120.700 120.400 -0.208 0.000 2.148 50 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 50 K C 1.958 178.482 176.600 -0.128 0.000 1.050 50 K CA 1.555 57.674 56.287 -0.280 0.000 0.942 50 K CB 0.033 32.315 32.500 -0.364 0.000 0.724 50 K HN 0.178 nan 8.250 nan 0.000 0.446 51 T N 1.058 115.577 114.554 -0.058 0.000 2.746 51 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 51 T C 0.985 175.720 174.700 0.058 0.000 1.039 51 T CA 1.000 63.105 62.100 0.010 0.000 1.142 51 T CB -0.187 68.688 68.868 0.011 0.000 0.866 51 T HN 0.422 nan 8.240 nan 0.000 0.444 52 A N 0.762 123.629 122.820 0.078 0.000 2.256 52 A HA 0.347 4.667 4.320 -0.000 0.000 0.276 52 A C 0.943 178.636 177.584 0.181 0.000 1.259 52 A CA -0.306 51.832 52.037 0.168 0.000 0.813 52 A CB -0.014 19.157 19.000 0.285 0.000 1.200 52 A HN 0.385 nan 8.150 nan 0.000 0.506 53 E N -2.133 118.187 120.200 0.200 0.000 3.065 53 E HA -0.227 4.123 4.350 -0.000 0.000 0.277 53 E C 0.750 177.519 176.600 0.282 0.000 1.008 53 E CA 1.322 57.822 56.400 0.167 0.000 0.864 53 E CB -1.307 28.366 29.700 -0.045 0.000 1.439 53 E HN 0.668 nan 8.360 nan 0.000 0.445 54 K N 1.229 121.754 120.400 0.208 0.000 2.439 54 K HA 0.001 4.321 4.320 -0.000 0.000 0.197 54 K C 0.769 177.482 176.600 0.189 0.000 1.041 54 K CA 1.114 57.517 56.287 0.194 0.000 0.970 54 K CB -0.081 32.501 32.500 0.137 0.000 0.773 54 K HN 0.164 nan 8.250 nan 0.000 0.479 55 S N -0.189 115.630 115.700 0.198 0.000 3.811 55 S HA 0.498 4.968 4.470 -0.000 0.000 0.205 55 S C 0.579 175.273 174.600 0.157 0.000 1.445 55 S CA -0.190 58.101 58.200 0.152 0.000 1.097 55 S CB -0.648 62.629 63.200 0.128 0.000 1.350 55 S HN 0.511 nan 8.310 nan 0.000 0.471 56 G N 0.437 109.330 108.800 0.155 0.000 2.352 56 G HA2 0.173 4.133 3.960 -0.000 0.000 0.324 56 G HA3 0.173 4.133 3.960 -0.000 0.000 0.324 56 G C -0.902 174.124 174.900 0.209 0.000 1.249 56 G CA -0.586 44.540 45.100 0.043 0.000 1.053 56 G HN 0.799 nan 8.290 nan 0.000 0.492 57 Y N -1.772 118.587 120.300 0.099 0.000 2.518 57 Y HA 0.039 4.589 4.550 -0.000 0.000 0.022 57 Y C 1.144 177.047 175.900 0.004 0.000 1.713 57 Y CA 1.846 60.025 58.100 0.133 0.000 1.411 57 Y CB -0.695 37.980 38.460 0.358 0.000 2.057 57 Y HN 1.513 nan 8.280 nan 0.000 0.256 58 R N 0.839 121.231 120.500 -0.181 0.000 4.750 58 R HA 0.064 4.404 4.340 -0.000 0.000 0.036 58 R C 1.384 177.278 176.300 -0.677 0.000 0.797 58 R CA 0.960 56.761 56.100 -0.499 0.000 2.150 58 R CB -0.843 29.357 30.300 -0.166 0.000 1.192 58 R HN 0.768 nan 8.270 nan 0.000 0.453 59 N N 0.777 119.279 118.700 -0.330 0.000 2.487 59 N HA -0.411 4.329 4.740 -0.000 0.000 0.158 59 N C 1.285 176.660 175.510 -0.224 0.000 0.280 59 N CA 3.231 56.133 53.050 -0.246 0.000 1.652 59 N CB -1.323 37.032 38.487 -0.220 0.000 1.266 59 N HN 0.486 nan 8.380 nan 0.000 0.411 60 I N 1.237 121.662 120.570 -0.242 0.000 4.792 60 I HA -0.447 3.723 4.170 -0.000 0.000 0.050 60 I C 1.818 177.900 176.117 -0.058 0.000 0.633 60 I CA 3.534 64.772 61.300 -0.103 0.000 0.487 60 I CB -1.062 36.898 38.000 -0.067 0.000 0.488 60 I HN 0.755 nan 8.210 nan 0.000 0.159 61 E N -0.530 119.635 120.200 -0.058 0.000 2.290 61 E HA 0.101 4.451 4.350 -0.000 0.000 0.199 61 E C 0.536 177.106 176.600 -0.050 0.000 0.912 61 E CA 0.702 57.080 56.400 -0.036 0.000 0.924 61 E CB -0.357 29.336 29.700 -0.012 0.000 0.901 61 E HN 0.684 nan 8.360 nan 0.000 0.487 62 D N 1.696 122.057 120.400 -0.066 0.000 2.662 62 D HA 0.070 4.710 4.640 -0.000 0.000 0.228 62 D C -0.699 175.556 176.300 -0.075 0.000 1.090 62 D CA 0.308 54.270 54.000 -0.064 0.000 1.118 62 D CB -0.573 40.187 40.800 -0.067 0.000 1.129 62 D HN -0.006 nan 8.370 nan 0.000 0.472 63 I N 1.346 121.877 120.570 -0.066 0.000 2.371 63 I HA 0.175 4.345 4.170 -0.000 0.000 0.282 63 I C 0.423 176.506 176.117 -0.057 0.000 1.031 63 I CA -0.038 61.220 61.300 -0.071 0.000 1.180 63 I CB 1.098 39.054 38.000 -0.073 0.000 1.336 63 I HN 0.218 nan 8.210 nan 0.000 0.467 64 L N 5.374 126.564 121.223 -0.055 0.000 3.298 64 L HA 0.469 4.809 4.340 -0.000 0.000 0.296 64 L C 1.451 178.293 176.870 -0.046 0.000 1.237 64 L CA 0.246 55.059 54.840 -0.045 0.000 1.038 64 L CB 0.246 42.282 42.059 -0.038 0.000 1.423 64 L HN 0.745 nan 8.230 nan 0.000 0.605 65 A N 0.415 123.202 122.820 -0.055 0.000 1.693 65 A HA -0.310 4.010 4.320 -0.000 0.000 0.227 65 A C 1.626 179.180 177.584 -0.051 0.000 0.457 65 A CA 2.130 54.135 52.037 -0.055 0.000 1.106 65 A CB -1.031 17.941 19.000 -0.046 0.000 1.453 65 A HN 0.280 nan 8.150 nan 0.000 0.714 66 K N -0.026 120.348 120.400 -0.044 0.000 2.374 66 K HA 0.304 4.624 4.320 -0.000 0.000 0.202 66 K C 1.754 178.330 176.600 -0.039 0.000 1.040 66 K CA 0.904 57.167 56.287 -0.039 0.000 1.085 66 K CB -0.194 32.287 32.500 -0.032 0.000 0.873 66 K HN 0.725 nan 8.250 nan 0.000 0.539 67 G N 1.717 110.491 108.800 -0.043 0.000 2.462 67 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 67 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 67 G C 1.038 175.911 174.900 -0.044 0.000 1.121 67 G CA 0.802 45.877 45.100 -0.042 0.000 0.758 67 G HN 0.217 nan 8.290 nan 0.000 0.559 68 E N -0.493 119.676 120.200 -0.052 0.000 2.753 68 E HA 0.059 4.409 4.350 -0.000 0.000 0.218 68 E C 0.422 176.990 176.600 -0.054 0.000 0.956 68 E CA 0.700 57.067 56.400 -0.054 0.000 1.244 68 E CB 0.024 29.683 29.700 -0.068 0.000 1.114 68 E HN 0.418 nan 8.360 nan 0.000 0.530 69 T N 0.318 114.842 114.554 -0.050 0.000 3.177 69 T HA -0.241 4.109 4.350 -0.000 0.000 0.439 69 T C 0.306 174.975 174.700 -0.052 0.000 0.771 69 T CA -0.068 62.004 62.100 -0.047 0.000 2.254 69 T CB -1.591 67.253 68.868 -0.039 0.000 1.667 69 T HN 0.188 nan 8.240 nan 0.000 0.619 70 L N 1.555 122.742 121.223 -0.060 0.000 2.825 70 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 70 L C 0.434 177.272 176.870 -0.053 0.000 1.125 70 L CA 1.572 56.373 54.840 -0.066 0.000 1.023 70 L CB -0.478 41.534 42.059 -0.079 0.000 1.377 70 L HN 0.873 nan 8.230 nan 0.000 0.471 71 K N 2.291 122.662 120.400 -0.049 0.000 2.491 71 K HA 0.247 4.567 4.320 -0.000 0.000 0.275 71 K C -0.959 175.616 176.600 -0.041 0.000 0.982 71 K CA -0.592 55.670 56.287 -0.041 0.000 0.794 71 K CB 0.670 33.148 32.500 -0.037 0.000 1.488 71 K HN 0.525 nan 8.250 nan 0.000 0.360 72 E N 0.482 120.660 120.200 -0.037 0.000 2.892 72 E HA 0.052 4.402 4.350 -0.000 0.000 0.273 72 E C 0.513 177.089 176.600 -0.040 0.000 0.921 72 E CA 1.045 57.423 56.400 -0.036 0.000 0.968 72 E CB -0.383 29.298 29.700 -0.032 0.000 0.941 72 E HN 0.779 nan 8.360 nan 0.000 0.492 73 G N 2.622 111.397 108.800 -0.041 0.000 2.186 73 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G C -0.249 174.608 174.900 -0.071 0.000 0.982 73 G CA 0.470 45.541 45.100 -0.050 0.000 0.670 73 G HN 0.741 nan 8.290 nan 0.000 0.533 74 D N 0.636 120.994 120.400 -0.069 0.000 2.264 74 D HA 0.489 5.129 4.640 -0.000 0.000 0.249 74 D C 0.617 176.845 176.300 -0.119 0.000 1.070 74 D CA 0.313 54.257 54.000 -0.094 0.000 0.912 74 D CB 0.957 41.712 40.800 -0.075 0.000 1.193 74 D HN 0.634 nan 8.370 nan 0.000 0.427 75 K N -0.534 119.733 120.400 -0.222 0.000 2.541 75 K HA 0.582 4.902 4.320 -0.000 0.000 0.250 75 K C -0.869 175.575 176.600 -0.260 0.000 0.950 75 K CA -0.904 55.153 56.287 -0.384 0.000 0.805 75 K CB 1.809 33.682 32.500 -1.044 0.000 1.166 75 K HN 0.202 nan 8.250 nan 0.000 0.430 76 V N -0.565 119.437 119.914 0.146 0.000 3.130 76 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 76 V C -1.385 175.029 176.094 0.534 0.000 1.158 76 V CA -0.985 61.455 62.300 0.234 0.000 1.029 76 V CB 1.272 33.085 31.823 -0.016 0.000 1.057 76 V HN 0.885 nan 8.190 nan 0.000 0.436 77 Y N 0.206 120.713 120.300 0.345 0.000 2.605 77 Y HA 0.999 5.549 4.550 -0.000 0.000 0.343 77 Y C -0.459 175.554 175.900 0.189 0.000 1.036 77 Y CA -1.449 56.819 58.100 0.281 0.000 1.065 77 Y CB 1.694 40.261 38.460 0.177 0.000 1.288 77 Y HN 1.223 nan 8.280 nan 0.000 0.481 78 A N 2.918 126.044 122.820 0.512 0.000 2.353 78 A HA 0.449 4.769 4.320 -0.000 0.000 0.299 78 A C -1.510 176.267 177.584 0.321 0.000 1.089 78 A CA -0.836 51.403 52.037 0.336 0.000 0.736 78 A CB 0.873 20.012 19.000 0.232 0.000 1.195 78 A HN 0.779 nan 8.150 nan 0.000 0.447 79 N N 2.013 120.885 118.700 0.287 0.000 2.455 79 N HA 0.116 4.856 4.740 -0.000 0.000 0.280 79 N C -0.851 174.731 175.510 0.121 0.000 1.055 79 N CA -0.061 53.095 53.050 0.177 0.000 0.961 79 N CB 1.012 39.598 38.487 0.165 0.000 1.121 79 N HN 0.782 nan 8.380 nan 0.000 0.476 80 N N 2.629 121.384 118.700 0.091 0.000 2.699 80 N HA 0.097 4.837 4.740 -0.000 0.000 0.232 80 N C -0.223 175.316 175.510 0.049 0.000 1.027 80 N CA -0.386 52.708 53.050 0.074 0.000 0.920 80 N CB 0.246 38.779 38.487 0.078 0.000 1.148 80 N HN 0.456 nan 8.380 nan 0.000 0.509 81 R N 3.007 123.533 120.500 0.045 0.000 3.591 81 R HA -0.239 4.101 4.340 -0.000 0.000 0.268 81 R C 0.956 177.268 176.300 0.019 0.000 1.102 81 R CA 1.243 57.361 56.100 0.029 0.000 0.732 81 R CB -1.907 28.405 30.300 0.021 0.000 1.117 81 R HN 0.970 nan 8.270 nan 0.000 0.472 82 G N -1.643 107.171 108.800 0.023 0.000 2.284 82 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.261 82 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.261 82 G C 0.890 175.789 174.900 -0.002 0.000 0.997 82 G CA 0.628 45.732 45.100 0.007 0.000 0.621 82 G HN 0.406 nan 8.290 nan 0.000 0.534 83 K N 0.813 121.215 120.400 0.004 0.000 2.314 83 K HA 0.266 4.586 4.320 -0.000 0.000 0.198 83 K C 1.349 177.954 176.600 0.008 0.000 1.045 83 K CA 1.053 57.339 56.287 -0.001 0.000 0.988 83 K CB 0.423 32.921 32.500 -0.003 0.000 0.783 83 K HN 0.700 nan 8.250 nan 0.000 0.484 84 G N 0.963 109.776 108.800 0.021 0.000 2.574 84 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 84 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 84 G C -1.873 173.052 174.900 0.041 0.000 1.298 84 G CA -0.436 44.684 45.100 0.033 0.000 0.952 84 G HN 0.026 nan 8.290 nan 0.000 0.477 85 L N 0.680 121.929 121.223 0.043 0.000 2.482 85 L HA 0.840 5.180 4.340 -0.000 0.000 0.263 85 L C -1.491 175.433 176.870 0.090 0.000 0.957 85 L CA -0.908 53.965 54.840 0.056 0.000 0.836 85 L CB 2.009 44.059 42.059 -0.016 0.000 1.324 85 L HN 0.641 nan 8.230 nan 0.000 0.406 86 I N 4.807 125.472 120.570 0.158 0.000 2.534 86 I HA 0.546 4.716 4.170 -0.000 0.000 0.288 86 I C -1.489 174.773 176.117 0.241 0.000 1.077 86 I CA -0.558 60.841 61.300 0.165 0.000 1.051 86 I CB 1.682 39.815 38.000 0.222 0.000 1.234 86 I HN 0.729 nan 8.210 nan 0.000 0.425 87 M N 7.005 126.681 119.600 0.126 0.000 2.436 87 M HA 0.510 4.990 4.480 -0.000 0.000 0.331 87 M C -1.388 174.999 176.300 0.145 0.000 1.135 87 M CA -0.447 54.992 55.300 0.232 0.000 0.987 87 M CB 2.047 34.683 32.600 0.060 0.000 1.687 87 M HN 0.384 nan 8.290 nan 0.000 0.445 88 F N 1.989 122.120 119.950 0.301 0.000 2.575 88 F HA 0.766 5.293 4.527 -0.000 0.000 0.330 88 F C -0.614 175.324 175.800 0.230 0.000 1.056 88 F CA -0.984 57.155 58.000 0.232 0.000 0.964 88 F CB 1.822 40.918 39.000 0.161 0.000 1.258 88 F HN 0.391 nan 8.300 nan 0.000 0.484 89 L N 3.047 124.465 121.223 0.325 0.000 2.666 89 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 89 L C -1.408 175.523 176.870 0.102 0.000 0.991 89 L CA -0.230 54.706 54.840 0.159 0.000 0.916 89 L CB 0.361 42.496 42.059 0.127 0.000 1.199 89 L HN 0.374 nan 8.230 nan 0.000 0.439 90 I N 3.327 123.937 120.570 0.066 0.000 2.752 90 I HA 0.531 4.701 4.170 -0.000 0.000 0.287 90 I C 1.309 177.414 176.117 -0.020 0.000 1.188 90 I CA 0.981 62.291 61.300 0.018 0.000 1.427 90 I CB 0.669 38.666 38.000 -0.006 0.000 1.365 90 I HN 0.704 nan 8.210 nan 0.000 0.585 91 G N 3.952 112.724 108.800 -0.048 0.000 2.788 91 G HA2 0.456 4.416 3.960 -0.000 0.000 0.293 91 G HA3 0.456 4.416 3.960 -0.000 0.000 0.293 91 G C 0.327 175.191 174.900 -0.061 0.000 1.305 91 G CA -0.675 44.391 45.100 -0.057 0.000 1.005 91 G HN 0.550 nan 8.290 nan 0.000 0.496 92 K N -0.073 120.294 120.400 -0.055 0.000 1.988 92 K HA -0.101 4.219 4.320 -0.000 0.000 0.221 92 K C 0.919 177.487 176.600 -0.054 0.000 1.053 92 K CA 1.411 57.669 56.287 -0.048 0.000 0.959 92 K CB -0.285 32.189 32.500 -0.043 0.000 0.728 92 K HN 0.565 nan 8.250 nan 0.000 0.447 93 E N 1.885 122.043 120.200 -0.070 0.000 2.461 93 E HA -0.028 4.322 4.350 -0.000 0.000 0.263 93 E C -2.226 174.321 176.600 -0.087 0.000 1.143 93 E CA -1.148 55.205 56.400 -0.079 0.000 0.994 93 E CB -0.083 29.548 29.700 -0.116 0.000 0.973 93 E HN 0.190 nan 8.360 nan 0.000 0.457 94 P HA 0.019 nan 4.420 nan 0.000 0.276 94 P C 0.684 177.913 177.300 -0.118 0.000 1.244 94 P CA -0.409 62.677 63.100 -0.022 0.000 0.801 94 P CB 0.804 32.584 31.700 0.134 0.000 1.006 95 L N 1.810 122.965 121.223 -0.113 0.000 2.013 95 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 95 L C 2.650 179.427 176.870 -0.155 0.000 1.073 95 L CA 2.255 56.941 54.840 -0.257 0.000 0.753 95 L CB -2.528 39.488 42.059 -0.071 0.000 0.890 95 L HN 0.531 nan 8.230 nan 0.000 0.432 96 Y N 1.028 121.292 120.300 -0.061 0.000 2.332 96 Y HA -0.296 4.254 4.550 -0.000 0.000 0.283 96 Y C 2.306 178.205 175.900 -0.002 0.000 1.186 96 Y CA 1.836 59.938 58.100 0.002 0.000 1.266 96 Y CB -1.133 37.328 38.460 0.001 0.000 0.973 96 Y HN 0.135 nan 8.280 nan 0.000 0.548 97 T N -0.088 114.091 114.554 -0.624 0.000 2.643 97 T HA 0.303 4.653 4.350 -0.000 0.000 0.264 97 T C 1.011 175.523 174.700 -0.314 0.000 1.045 97 T CA 1.482 63.206 62.100 -0.627 0.000 1.155 97 T CB -0.855 67.761 68.868 -0.419 0.000 0.863 97 T HN 0.720 nan 8.240 nan 0.000 0.420 98 G N -0.585 108.052 108.800 -0.272 0.000 2.323 98 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 98 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 98 G C -2.112 172.643 174.900 -0.241 0.000 1.278 98 G CA -1.008 44.045 45.100 -0.079 0.000 0.860 98 G HN 0.159 nan 8.290 nan 0.000 0.504 99 F N -0.583 119.345 119.950 -0.037 0.000 2.664 99 F HA 0.745 5.272 4.527 -0.000 0.000 0.317 99 F C -0.103 175.669 175.800 -0.047 0.000 1.108 99 F CA -0.944 57.041 58.000 -0.024 0.000 0.957 99 F CB 2.529 41.541 39.000 0.020 0.000 1.365 99 F HN 0.053 nan 8.300 nan 0.000 0.475 100 K N 2.866 123.361 120.400 0.157 0.000 2.592 100 K HA 0.472 4.792 4.320 -0.000 0.000 0.212 100 K C -1.035 175.650 176.600 0.142 0.000 1.013 100 K CA -0.005 56.299 56.287 0.028 0.000 1.034 100 K CB 1.019 33.422 32.500 -0.162 0.000 1.292 100 K HN 0.510 nan 8.250 nan 0.000 0.521 101 I N 2.742 123.427 120.570 0.192 0.000 2.440 101 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 101 I C 0.150 176.319 176.117 0.087 0.000 0.995 101 I CA -0.868 60.500 61.300 0.114 0.000 1.306 101 I CB 0.975 39.005 38.000 0.050 0.000 1.407 101 I HN 0.158 nan 8.210 nan 0.000 0.501 102 L N 4.834 126.044 121.223 -0.022 0.000 2.372 102 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 102 L C 0.056 176.834 176.870 -0.153 0.000 0.988 102 L CA -0.392 54.359 54.840 -0.148 0.000 0.833 102 L CB 1.820 43.754 42.059 -0.209 0.000 1.236 102 L HN 0.724 nan 8.230 nan 0.000 0.410 103 G N 2.177 110.870 108.800 -0.178 0.000 2.473 103 G HA2 0.889 4.849 3.960 -0.000 0.000 0.321 103 G HA3 0.889 4.849 3.960 -0.000 0.000 0.321 103 G C -1.381 173.442 174.900 -0.128 0.000 1.200 103 G CA -0.414 44.602 45.100 -0.141 0.000 0.963 103 G HN 0.766 nan 8.290 nan 0.000 0.483 104 A N 0.703 123.472 122.820 -0.085 0.000 2.590 104 A HA 0.655 4.975 4.320 -0.000 0.000 0.296 104 A C -1.008 176.554 177.584 -0.037 0.000 1.050 104 A CA -0.818 51.171 52.037 -0.081 0.000 0.697 104 A CB 0.732 19.670 19.000 -0.104 0.000 1.277 104 A HN 1.709 nan 8.150 nan 0.000 0.411 105 H N -0.338 118.711 119.070 -0.035 0.000 2.467 105 H HA 0.702 5.258 4.556 -0.000 0.000 0.331 105 H C 0.468 175.785 175.328 -0.019 0.000 1.120 105 H CA -0.347 55.685 56.048 -0.026 0.000 1.270 105 H CB 0.657 30.406 29.762 -0.022 0.000 1.466 105 H HN 0.675 nan 8.280 nan 0.000 0.504 106 I N -1.166 119.442 120.570 0.063 0.000 3.968 106 I HA 0.150 4.320 4.170 -0.000 0.000 0.328 106 I C -0.329 175.833 176.117 0.077 0.000 1.290 106 I CA -0.505 60.797 61.300 0.002 0.000 1.163 106 I CB -0.093 37.895 38.000 -0.020 0.000 1.024 106 I HN 0.490 nan 8.210 nan 0.000 0.413 107 D N 1.582 122.110 120.400 0.213 0.000 2.329 107 D HA 0.406 5.046 4.640 -0.000 0.000 0.246 107 D C -0.410 176.023 176.300 0.222 0.000 1.111 107 D CA -0.218 53.900 54.000 0.196 0.000 0.941 107 D CB 1.759 42.687 40.800 0.213 0.000 1.169 107 D HN 0.063 nan 8.370 nan 0.000 0.441 108 S N -0.172 115.629 115.700 0.168 0.000 2.541 108 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 108 S C -2.759 171.916 174.600 0.126 0.000 1.133 108 S CA -1.074 57.162 58.200 0.061 0.000 0.876 108 S CB 2.103 65.219 63.200 -0.140 0.000 1.105 108 S HN 0.465 nan 8.310 nan 0.000 0.470 109 P HA 0.292 nan 4.420 nan 0.000 0.265 109 P C -0.760 176.657 177.300 0.195 0.000 1.187 109 P CA -0.005 63.055 63.100 -0.067 0.000 0.766 109 P CB 0.223 31.726 31.700 -0.327 0.000 0.820 110 R N 1.293 121.835 120.500 0.070 0.000 2.789 110 R HA 0.555 4.895 4.340 -0.000 0.000 0.279 110 R C -1.177 174.987 176.300 -0.227 0.000 1.010 110 R CA -0.980 55.063 56.100 -0.094 0.000 0.855 110 R CB -0.116 30.310 30.300 0.211 0.000 1.312 110 R HN 0.190 nan 8.270 nan 0.000 0.479 111 L N 0.621 121.679 121.223 -0.274 0.000 2.375 111 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 111 L C -0.853 176.002 176.870 -0.025 0.000 1.058 111 L CA -0.783 53.983 54.840 -0.124 0.000 0.803 111 L CB 1.354 43.357 42.059 -0.095 0.000 1.212 111 L HN 0.878 nan 8.230 nan 0.000 0.451 112 D N 0.839 121.241 120.400 0.002 0.000 2.726 112 D HA 0.242 4.882 4.640 -0.000 0.000 0.203 112 D C -0.669 175.624 176.300 -0.011 0.000 1.297 112 D CA -0.618 53.371 54.000 -0.018 0.000 0.863 112 D CB 0.447 41.213 40.800 -0.057 0.000 1.669 112 D HN 0.304 nan 8.370 nan 0.000 0.561 113 L N 1.214 122.416 121.223 -0.034 0.000 2.714 113 L HA -0.099 4.241 4.340 -0.000 0.000 0.301 113 L C 1.469 178.310 176.870 -0.047 0.000 1.248 113 L CA 0.419 55.225 54.840 -0.057 0.000 0.885 113 L CB -0.071 41.921 42.059 -0.112 0.000 1.143 113 L HN 0.300 nan 8.230 nan 0.000 0.500 114 K N 2.024 122.398 120.400 -0.044 0.000 2.462 114 K HA 0.048 4.368 4.320 -0.000 0.000 0.257 114 K C 1.109 177.679 176.600 -0.049 0.000 1.062 114 K CA -0.629 55.635 56.287 -0.039 0.000 0.923 114 K CB 0.236 32.725 32.500 -0.019 0.000 1.210 114 K HN 0.552 nan 8.250 nan 0.000 0.502 115 Q N 0.652 120.432 119.800 -0.035 0.000 2.172 115 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 115 Q C -0.064 175.944 176.000 0.012 0.000 0.964 115 Q CA 1.100 56.901 55.803 -0.003 0.000 0.855 115 Q CB 0.099 28.832 28.738 -0.008 0.000 0.918 115 Q HN 0.420 nan 8.270 nan 0.000 0.444 116 N N 0.501 119.184 118.700 -0.029 0.000 2.723 116 N HA 0.133 4.873 4.740 -0.000 0.000 0.290 116 N C -2.045 173.410 175.510 -0.093 0.000 1.882 116 N CA -0.796 52.231 53.050 -0.037 0.000 0.851 116 N CB 1.258 39.746 38.487 0.001 0.000 1.234 116 N HN 0.096 nan 8.380 nan 0.000 0.491 117 P HA -0.100 nan 4.420 nan 0.000 0.217 117 P C 0.659 177.878 177.300 -0.135 0.000 1.150 117 P CA 0.384 63.362 63.100 -0.204 0.000 0.832 117 P CB 0.758 32.235 31.700 -0.371 0.000 0.787 118 L N 1.449 122.497 121.223 -0.293 0.000 2.361 118 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 118 L C -0.333 176.573 176.870 0.059 0.000 1.113 118 L CA -0.563 54.187 54.840 -0.149 0.000 0.849 118 L CB -0.799 41.171 42.059 -0.147 0.000 1.155 118 L HN 0.064 nan 8.230 nan 0.000 0.452 119 Y N 2.103 122.371 120.300 -0.053 0.000 2.638 119 Y HA 0.628 5.178 4.550 0.000 0.000 0.335 119 Y C -1.323 174.577 175.900 -0.000 0.000 1.155 119 Y CA -1.230 56.859 58.100 -0.019 0.000 1.046 119 Y CB 1.075 39.519 38.460 -0.025 0.000 1.303 119 Y HN 0.605 nan 8.280 nan 0.000 0.460 120 E N 2.283 122.515 120.200 0.054 0.000 2.185 120 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 120 E C -1.986 174.676 176.600 0.103 0.000 0.879 120 E CA -0.621 55.757 56.400 -0.036 0.000 0.756 120 E CB 1.233 30.940 29.700 0.012 0.000 1.152 120 E HN 0.771 nan 8.360 nan 0.000 0.416 121 D N 3.701 124.138 120.400 0.063 0.000 2.481 121 D HA 0.146 4.786 4.640 -0.000 0.000 0.246 121 D C -1.118 175.221 176.300 0.066 0.000 1.109 121 D CA -0.205 53.879 54.000 0.141 0.000 0.845 121 D CB 1.234 42.201 40.800 0.279 0.000 1.160 121 D HN 0.531 nan 8.370 nan 0.000 0.534 122 T N 4.683 119.271 114.554 0.056 0.000 2.781 122 T HA -0.166 4.184 4.350 -0.000 0.000 0.476 122 T C 0.336 175.050 174.700 0.024 0.000 0.785 122 T CA 0.824 62.946 62.100 0.037 0.000 2.497 122 T CB -0.765 68.125 68.868 0.037 0.000 1.663 122 T HN 0.763 nan 8.240 nan 0.000 0.547 123 D N -1.352 119.060 120.400 0.021 0.000 4.508 123 D HA -0.266 4.374 4.640 -0.000 0.000 0.178 123 D C 1.099 177.401 176.300 0.004 0.000 0.644 123 D CA 1.830 55.839 54.000 0.014 0.000 1.244 123 D CB -1.326 39.481 40.800 0.013 0.000 0.727 123 D HN 0.848 nan 8.370 nan 0.000 0.495 124 L N 0.096 121.317 121.223 -0.003 0.000 2.517 124 L HA 0.375 4.715 4.340 -0.000 0.000 0.294 124 L C 0.477 177.311 176.870 -0.060 0.000 1.264 124 L CA 0.260 55.088 54.840 -0.020 0.000 0.839 124 L CB -0.048 42.002 42.059 -0.016 0.000 1.098 124 L HN 0.416 nan 8.230 nan 0.000 0.525 125 A N 2.684 125.452 122.820 -0.087 0.000 2.304 125 A HA 0.750 5.070 4.320 -0.000 0.000 0.314 125 A C -0.249 177.176 177.584 -0.264 0.000 1.187 125 A CA -0.715 51.210 52.037 -0.186 0.000 0.810 125 A CB 1.289 20.219 19.000 -0.115 0.000 1.183 125 A HN 0.747 nan 8.150 nan 0.000 0.487 126 M N 0.820 120.080 119.600 -0.566 0.000 2.278 126 M HA 0.661 5.141 4.480 -0.000 0.000 0.227 126 M C -0.822 175.208 176.300 -0.451 0.000 1.138 126 M CA -0.571 54.431 55.300 -0.498 0.000 1.014 126 M CB 0.584 32.884 32.600 -0.500 0.000 1.289 126 M HN 0.501 nan 8.290 nan 0.000 0.567 127 L N 1.016 122.129 121.223 -0.184 0.000 2.541 127 L HA 0.344 4.684 4.340 -0.000 0.000 0.266 127 L C -1.006 175.911 176.870 0.078 0.000 0.966 127 L CA -0.297 54.499 54.840 -0.073 0.000 0.871 127 L CB 1.398 43.381 42.059 -0.126 0.000 1.232 127 L HN 0.501 nan 8.230 nan 0.000 0.408 128 E N 1.862 122.167 120.200 0.175 0.000 2.437 128 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 128 E C 0.095 176.722 176.600 0.045 0.000 1.030 128 E CA 0.295 56.768 56.400 0.122 0.000 0.934 128 E CB 0.772 30.504 29.700 0.054 0.000 0.943 128 E HN 0.665 nan 8.360 nan 0.000 0.444 129 T N -0.951 113.640 114.554 0.061 0.000 2.716 129 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 129 T C -0.574 174.206 174.700 0.133 0.000 1.052 129 T CA -0.812 61.329 62.100 0.068 0.000 1.024 129 T CB 2.086 70.990 68.868 0.060 0.000 1.349 129 T HN 0.527 nan 8.240 nan 0.000 0.525 130 H N 1.008 120.091 119.070 0.022 0.000 3.225 130 H HA 0.192 4.748 4.556 -0.000 0.000 0.338 130 H C -1.296 174.033 175.328 0.001 0.000 1.433 130 H CA -0.821 55.241 56.048 0.025 0.000 1.648 130 H CB 0.056 29.794 29.762 -0.040 0.000 2.064 130 H HN 0.817 nan 8.280 nan 0.000 0.587 131 Y N 3.281 123.555 120.300 -0.043 0.000 2.861 131 Y HA 0.223 4.773 4.550 -0.000 0.000 0.344 131 Y C -1.117 174.829 175.900 0.077 0.000 1.272 131 Y CA -0.225 57.832 58.100 -0.071 0.000 1.502 131 Y CB 0.007 38.359 38.460 -0.180 0.000 1.333 131 Y HN 0.474 nan 8.280 nan 0.000 0.634 132 Y N 2.618 122.822 120.300 -0.160 0.000 2.442 132 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 132 Y C 0.576 176.384 175.900 -0.152 0.000 0.976 132 Y CA -0.711 57.274 58.100 -0.192 0.000 1.040 132 Y CB 1.944 40.327 38.460 -0.128 0.000 1.228 132 Y HN 1.149 nan 8.280 nan 0.000 0.451 133 G N 2.317 110.585 108.800 -0.885 0.000 2.234 133 G HA2 0.031 3.991 3.960 -0.000 0.000 0.235 133 G HA3 0.031 3.991 3.960 -0.000 0.000 0.235 133 G C 0.698 175.376 174.900 -0.370 0.000 0.997 133 G CA 0.183 44.802 45.100 -0.802 0.000 0.623 133 G HN 2.186 nan 8.290 nan 0.000 0.514 134 G N -0.350 108.363 108.800 -0.143 0.000 2.734 134 G HA2 0.104 4.064 3.960 -0.000 0.000 0.277 134 G HA3 0.104 4.064 3.960 -0.000 0.000 0.277 134 G C 0.615 175.485 174.900 -0.049 0.000 1.099 134 G CA 0.371 45.486 45.100 0.025 0.000 1.218 134 G HN 1.903 nan 8.290 nan 0.000 0.554 135 I N -1.859 118.623 120.570 -0.146 0.000 3.428 135 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 135 I C 2.062 177.977 176.117 -0.336 0.000 1.287 135 I CA 0.353 61.529 61.300 -0.206 0.000 1.396 135 I CB -0.187 37.556 38.000 -0.427 0.000 1.062 135 I HN 0.264 nan 8.210 nan 0.000 0.471 136 K N 1.473 121.564 120.400 -0.515 0.000 4.460 136 K HA -0.309 4.011 4.320 -0.000 0.000 0.286 136 K C 0.530 176.742 176.600 -0.646 0.000 0.773 136 K CA 2.370 58.318 56.287 -0.567 0.000 1.065 136 K CB -1.315 31.069 32.500 -0.194 0.000 1.517 136 K HN 0.570 nan 8.250 nan 0.000 0.679 137 K N 1.159 121.367 120.400 -0.320 0.000 2.228 137 K HA 0.026 4.346 4.320 -0.000 0.000 0.284 137 K C -0.235 176.295 176.600 -0.117 0.000 1.088 137 K CA 0.026 56.233 56.287 -0.133 0.000 0.941 137 K CB -0.141 32.348 32.500 -0.018 0.000 1.158 137 K HN 0.228 nan 8.250 nan 0.000 0.438 138 Y N 1.217 121.504 120.300 -0.021 0.000 2.497 138 Y HA -0.045 4.505 4.550 -0.000 0.000 0.345 138 Y C 0.577 176.559 175.900 0.138 0.000 1.204 138 Y CA -0.062 58.037 58.100 -0.003 0.000 1.265 138 Y CB -0.206 38.182 38.460 -0.119 0.000 1.121 138 Y HN 0.410 nan 8.280 nan 0.000 0.493 139 Q N -0.891 119.068 119.800 0.265 0.000 3.179 139 Q HA 0.019 4.359 4.340 -0.000 0.000 0.328 139 Q C -0.212 175.937 176.000 0.248 0.000 1.336 139 Q CA 0.179 56.106 55.803 0.207 0.000 0.939 139 Q CB -0.668 28.143 28.738 0.122 0.000 1.658 139 Q HN 0.539 nan 8.270 nan 0.000 0.486 140 W N -0.497 120.845 121.300 0.069 0.000 2.991 140 W HA 0.196 4.856 4.660 0.000 0.000 0.391 140 W C 0.747 177.311 176.519 0.076 0.000 1.054 140 W CA -0.350 57.038 57.345 0.070 0.000 1.856 140 W CB 0.382 29.878 29.460 0.061 0.000 1.132 140 W HN 0.170 nan 8.180 nan 0.000 0.601 141 V N -2.282 117.777 119.914 0.243 0.000 4.510 141 V HA 0.030 4.150 4.120 -0.000 0.000 0.153 141 V C 1.873 178.039 176.094 0.120 0.000 1.194 141 V CA 1.303 63.706 62.300 0.171 0.000 1.217 141 V CB -1.557 30.342 31.823 0.126 0.000 1.157 141 V HN 0.045 nan 8.190 nan 0.000 0.363 142 T N 2.121 116.728 114.554 0.088 0.000 2.850 142 T HA -0.254 4.096 4.350 -0.000 0.000 0.232 142 T C 0.883 175.620 174.700 0.061 0.000 1.186 142 T CA 2.566 64.704 62.100 0.064 0.000 1.104 142 T CB -1.225 67.670 68.868 0.045 0.000 0.792 142 T HN 0.914 nan 8.240 nan 0.000 0.505 143 L N 1.899 123.157 121.223 0.058 0.000 2.506 143 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 143 L C -2.784 174.133 176.870 0.079 0.000 1.228 143 L CA -1.668 53.209 54.840 0.062 0.000 0.850 143 L CB -1.133 40.970 42.059 0.074 0.000 1.110 143 L HN -0.020 nan 8.230 nan 0.000 0.496 144 P HA 0.294 nan 4.420 nan 0.000 0.267 144 P C -0.712 176.652 177.300 0.107 0.000 1.205 144 P CA -0.071 63.086 63.100 0.093 0.000 0.765 144 P CB 0.786 32.535 31.700 0.082 0.000 0.828 145 L N 2.837 124.146 121.223 0.144 0.000 2.319 145 L HA 0.801 5.141 4.340 -0.000 0.000 0.267 145 L C 0.232 177.247 176.870 0.241 0.000 1.011 145 L CA -0.757 54.178 54.840 0.158 0.000 0.818 145 L CB 1.408 43.587 42.059 0.199 0.000 1.316 145 L HN 0.340 nan 8.230 nan 0.000 0.432 146 A N 2.112 125.048 122.820 0.194 0.000 2.413 146 A HA 0.869 5.189 4.320 -0.000 0.000 0.307 146 A C -0.894 176.821 177.584 0.217 0.000 1.087 146 A CA -0.491 51.701 52.037 0.258 0.000 0.750 146 A CB 0.978 20.125 19.000 0.244 0.000 1.296 146 A HN 0.564 nan 8.150 nan 0.000 0.423 147 I N 1.658 122.314 120.570 0.143 0.000 2.359 147 I HA 0.467 4.637 4.170 -0.000 0.000 0.294 147 I C 0.007 176.166 176.117 0.070 0.000 0.987 147 I CA -0.293 61.031 61.300 0.041 0.000 1.225 147 I CB 1.309 39.201 38.000 -0.180 0.000 1.366 147 I HN 0.780 nan 8.210 nan 0.000 0.466 148 H N 2.615 121.659 119.070 -0.044 0.000 3.436 148 H HA 0.860 5.416 4.556 -0.000 0.000 0.312 148 H C 0.382 175.682 175.328 -0.047 0.000 1.675 148 H CA 0.070 56.099 56.048 -0.031 0.000 1.361 148 H CB 1.100 30.849 29.762 -0.023 0.000 1.731 148 H HN 0.793 nan 8.280 nan 0.000 0.732 149 G N -0.946 107.922 108.800 0.114 0.000 2.548 149 G HA2 0.114 4.074 3.960 -0.000 0.000 0.208 149 G HA3 0.114 4.074 3.960 -0.000 0.000 0.208 149 G C -1.325 173.564 174.900 -0.020 0.000 1.308 149 G CA -0.265 44.848 45.100 0.022 0.000 0.924 149 G HN 0.967 nan 8.290 nan 0.000 0.540 150 V N -0.286 119.602 119.914 -0.044 0.000 3.087 150 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 150 V C -0.704 175.337 176.094 -0.089 0.000 1.187 150 V CA -0.794 61.467 62.300 -0.065 0.000 0.999 150 V CB 1.854 33.653 31.823 -0.041 0.000 1.049 150 V HN 1.066 nan 8.190 nan 0.000 0.431 151 I N 5.075 125.569 120.570 -0.126 0.000 2.474 151 I HA 0.584 4.753 4.170 -0.000 0.000 0.294 151 I C -0.824 175.226 176.117 -0.111 0.000 1.005 151 I CA -1.073 60.137 61.300 -0.149 0.000 1.113 151 I CB 2.104 39.946 38.000 -0.263 0.000 1.289 151 I HN 0.322 nan 8.210 nan 0.000 0.436 152 V N 6.040 125.899 119.914 -0.092 0.000 2.357 152 V HA 0.315 4.435 4.120 -0.000 0.000 0.284 152 V C 0.310 176.362 176.094 -0.070 0.000 1.018 152 V CA -0.997 61.263 62.300 -0.066 0.000 0.841 152 V CB 1.286 33.082 31.823 -0.046 0.000 0.991 152 V HN 0.603 nan 8.190 nan 0.000 0.437 153 K N 3.028 123.392 120.400 -0.060 0.000 2.230 153 K HA 0.130 4.450 4.320 -0.000 0.000 0.253 153 K C 1.244 177.821 176.600 -0.039 0.000 1.008 153 K CA -0.246 56.008 56.287 -0.054 0.000 0.910 153 K CB 0.983 33.460 32.500 -0.038 0.000 0.994 153 K HN 0.537 nan 8.250 nan 0.000 0.495 154 K N 1.389 121.768 120.400 -0.034 0.000 2.147 154 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 154 K C 0.963 177.552 176.600 -0.018 0.000 1.049 154 K CA 2.057 58.330 56.287 -0.024 0.000 0.936 154 K CB 0.014 32.503 32.500 -0.019 0.000 0.722 154 K HN 0.592 nan 8.250 nan 0.000 0.446 155 D N -1.470 118.920 120.400 -0.017 0.000 2.348 155 D HA -0.039 4.601 4.640 -0.000 0.000 0.216 155 D C 1.138 177.431 176.300 -0.012 0.000 0.970 155 D CA 1.117 55.110 54.000 -0.012 0.000 0.889 155 D CB 0.047 40.841 40.800 -0.010 0.000 0.912 155 D HN 0.395 nan 8.370 nan 0.000 0.524 156 G N -0.987 107.804 108.800 -0.016 0.000 2.184 156 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 156 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 156 G C 0.261 175.153 174.900 -0.014 0.000 0.995 156 G CA 0.081 45.172 45.100 -0.014 0.000 0.651 156 G HN 0.416 nan 8.290 nan 0.000 0.511 157 T N 1.613 116.158 114.554 -0.015 0.000 2.817 157 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 157 T C 0.774 175.464 174.700 -0.017 0.000 0.958 157 T CA 0.342 62.435 62.100 -0.011 0.000 1.157 157 T CB 1.070 69.933 68.868 -0.008 0.000 0.898 157 T HN 0.291 nan 8.240 nan 0.000 0.536 158 I N 4.706 125.269 120.570 -0.011 0.000 2.301 158 I HA 0.240 4.409 4.170 -0.000 0.000 0.292 158 I C 0.414 176.527 176.117 -0.008 0.000 1.046 158 I CA -0.685 60.605 61.300 -0.016 0.000 1.282 158 I CB 0.784 38.777 38.000 -0.011 0.000 1.409 158 I HN 0.390 nan 8.210 nan 0.000 0.484 159 V N 4.529 124.432 119.914 -0.019 0.000 2.427 159 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 159 V C -0.192 175.896 176.094 -0.010 0.000 1.034 159 V CA -0.723 61.584 62.300 0.011 0.000 0.893 159 V CB 1.460 33.298 31.823 0.024 0.000 0.982 159 V HN 0.570 nan 8.190 nan 0.000 0.452 160 N N 3.437 122.160 118.700 0.038 0.000 2.438 160 N HA 0.567 5.307 4.740 -0.000 0.000 0.282 160 N C -0.766 174.777 175.510 0.054 0.000 1.037 160 N CA -0.275 52.788 53.050 0.022 0.000 0.942 160 N CB 2.034 40.537 38.487 0.027 0.000 1.136 160 N HN 0.663 nan 8.380 nan 0.000 0.481 161 V N 1.147 121.045 119.914 -0.026 0.000 2.495 161 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 161 V C -0.168 175.881 176.094 -0.075 0.000 1.031 161 V CA -0.683 61.599 62.300 -0.030 0.000 0.871 161 V CB 1.724 33.439 31.823 -0.179 0.000 0.988 161 V HN 0.828 nan 8.190 nan 0.000 0.432 162 C N 5.969 125.228 119.300 -0.070 0.000 3.309 162 C HA 0.595 5.055 4.460 -0.000 0.000 0.335 162 C C -0.790 174.126 174.990 -0.123 0.000 1.018 162 C CA -0.223 58.635 59.018 -0.266 0.000 1.326 162 C CB -0.344 27.240 27.740 -0.260 0.000 1.752 162 C HN 0.683 nan 8.230 nan 0.000 0.567 163 V N 4.258 124.141 119.914 -0.052 0.000 2.513 163 V HA 0.867 4.987 4.120 -0.000 0.000 0.299 163 V C 1.105 177.297 176.094 0.164 0.000 1.035 163 V CA 0.821 63.186 62.300 0.108 0.000 0.889 163 V CB 1.469 33.447 31.823 0.259 0.000 0.988 163 V HN 1.217 nan 8.190 nan 0.000 0.440 164 G N 3.037 111.922 108.800 0.141 0.000 2.179 164 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 164 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 164 G C 0.547 175.506 174.900 0.099 0.000 0.990 164 G CA 0.235 45.419 45.100 0.139 0.000 0.646 164 G HN 0.588 nan 8.290 nan 0.000 0.517 165 E N 0.688 120.928 120.200 0.066 0.000 2.099 165 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 165 E C 0.700 177.327 176.600 0.045 0.000 0.962 165 E CA 0.251 56.690 56.400 0.064 0.000 0.826 165 E CB -0.059 29.671 29.700 0.049 0.000 0.788 165 E HN 0.544 nan 8.360 nan 0.000 0.461 166 D N 2.059 122.476 120.400 0.029 0.000 2.399 166 D HA -0.033 4.607 4.640 -0.000 0.000 0.241 166 D C 0.487 176.801 176.300 0.024 0.000 1.133 166 D CA 0.134 54.147 54.000 0.023 0.000 0.890 166 D CB 0.775 41.583 40.800 0.013 0.000 1.201 166 D HN -0.025 nan 8.370 nan 0.000 0.432 167 D N 0.983 121.396 120.400 0.022 0.000 2.389 167 D HA -0.112 4.528 4.640 -0.000 0.000 0.221 167 D C 0.715 177.020 176.300 0.010 0.000 0.974 167 D CA 0.771 54.783 54.000 0.019 0.000 0.923 167 D CB 0.270 41.081 40.800 0.020 0.000 0.892 167 D HN 0.316 nan 8.370 nan 0.000 0.518 168 N N 0.503 119.207 118.700 0.007 0.000 2.184 168 N HA -0.006 4.734 4.740 -0.000 0.000 0.206 168 N C -0.139 175.369 175.510 -0.004 0.000 1.151 168 N CA -0.051 52.999 53.050 -0.000 0.000 0.878 168 N CB 1.063 39.550 38.487 -0.001 0.000 1.014 168 N HN 0.114 nan 8.380 nan 0.000 0.512 169 D N 2.190 122.593 120.400 0.004 0.000 2.304 169 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 169 D C -1.800 174.489 176.300 -0.019 0.000 1.089 169 D CA -0.964 53.041 54.000 0.008 0.000 0.910 169 D CB 1.434 42.256 40.800 0.036 0.000 1.199 169 D HN 0.098 nan 8.370 nan 0.000 0.426 170 P HA 0.120 nan 4.420 nan 0.000 0.274 170 P C -0.372 176.781 177.300 -0.245 0.000 1.256 170 P CA -0.407 62.591 63.100 -0.170 0.000 0.795 170 P CB 0.891 32.456 31.700 -0.225 0.000 1.038 171 V N -2.853 116.832 119.914 -0.381 0.000 3.158 171 V HA 0.753 4.873 4.120 -0.000 0.000 0.315 171 V C -0.621 175.057 176.094 -0.694 0.000 1.148 171 V CA -0.799 61.315 62.300 -0.310 0.000 1.042 171 V CB 1.347 33.123 31.823 -0.078 0.000 1.101 171 V HN 0.383 nan 8.190 nan 0.000 0.448 172 F N -0.828 119.148 119.950 0.043 0.000 2.675 172 F HA 1.020 5.547 4.527 -0.000 0.000 0.324 172 F C 0.607 176.439 175.800 0.054 0.000 1.106 172 F CA 0.003 58.029 58.000 0.044 0.000 0.970 172 F CB 2.188 41.215 39.000 0.046 0.000 1.385 172 F HN 1.089 nan 8.300 nan 0.000 0.489 173 G N -0.376 108.581 108.800 0.262 0.000 2.368 173 G HA2 0.497 4.457 3.960 -0.000 0.000 0.293 173 G HA3 0.497 4.457 3.960 -0.000 0.000 0.293 173 G C -2.553 172.440 174.900 0.155 0.000 1.467 173 G CA -0.731 44.477 45.100 0.181 0.000 0.804 173 G HN 0.496 nan 8.290 nan 0.000 0.535 174 V N 1.303 121.305 119.914 0.146 0.000 2.427 174 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 174 V C 0.906 177.059 176.094 0.098 0.000 1.034 174 V CA -0.184 62.191 62.300 0.125 0.000 0.893 174 V CB 1.172 33.083 31.823 0.146 0.000 0.982 174 V HN 1.154 nan 8.190 nan 0.000 0.452 175 S N 2.885 118.632 115.700 0.078 0.000 2.645 175 S HA 0.639 5.109 4.470 -0.000 0.000 0.266 175 S C -0.685 173.948 174.600 0.055 0.000 1.258 175 S CA -0.542 57.694 58.200 0.061 0.000 0.990 175 S CB 1.652 64.883 63.200 0.051 0.000 0.967 175 S HN 0.822 nan 8.310 nan 0.000 0.556 176 D N -0.498 119.929 120.400 0.045 0.000 2.931 176 D HA 0.321 4.961 4.640 -0.000 0.000 0.215 176 D C -0.340 175.977 176.300 0.029 0.000 1.297 176 D CA -0.617 53.405 54.000 0.036 0.000 0.892 176 D CB 0.846 41.670 40.800 0.040 0.000 1.642 176 D HN 0.663 nan 8.370 nan 0.000 0.560 177 I N 2.496 123.080 120.570 0.024 0.000 3.017 177 I HA -0.030 4.140 4.170 -0.000 0.000 0.310 177 I C 1.062 177.191 176.117 0.020 0.000 1.220 177 I CA -0.123 61.191 61.300 0.025 0.000 1.450 177 I CB -0.193 37.819 38.000 0.020 0.000 1.317 177 I HN 0.339 nan 8.210 nan 0.000 0.570 178 L N 5.030 126.272 121.223 0.032 0.000 2.467 178 L HA 0.183 4.523 4.340 -0.000 0.000 0.270 178 L C 1.494 178.345 176.870 -0.033 0.000 1.205 178 L CA -0.876 53.975 54.840 0.018 0.000 0.828 178 L CB 0.651 42.772 42.059 0.104 0.000 1.101 178 L HN 0.666 nan 8.230 nan 0.000 0.479 179 V N -1.142 118.686 119.914 -0.143 0.000 2.568 179 V HA -0.248 3.872 4.120 -0.000 0.000 0.253 179 V C 2.253 178.257 176.094 -0.150 0.000 1.072 179 V CA 1.661 63.860 62.300 -0.168 0.000 1.084 179 V CB -1.486 30.195 31.823 -0.235 0.000 0.676 179 V HN 0.967 nan 8.190 nan 0.000 0.469 180 H N 0.393 119.468 119.070 0.009 0.000 2.422 180 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 180 H C 1.545 176.878 175.328 0.007 0.000 1.098 180 H CA 2.034 58.087 56.048 0.008 0.000 1.315 180 H CB 0.082 29.848 29.762 0.007 0.000 1.382 180 H HN 0.460 nan 8.280 nan 0.000 0.523 181 L N -0.523 120.766 121.223 0.110 0.000 3.069 181 L HA 0.304 4.644 4.340 -0.000 0.000 0.271 181 L C 1.773 178.664 176.870 0.034 0.000 1.201 181 L CA 0.166 55.045 54.840 0.065 0.000 1.015 181 L CB 0.406 42.502 42.059 0.062 0.000 1.371 181 L HN 0.041 nan 8.230 nan 0.000 0.574 182 A N -1.261 121.570 122.820 0.018 0.000 2.259 182 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 182 A C 2.278 179.866 177.584 0.005 0.000 1.201 182 A CA 0.979 53.020 52.037 0.006 0.000 0.824 182 A CB -0.260 18.736 19.000 -0.007 0.000 0.838 182 A HN 0.293 nan 8.150 nan 0.000 0.485 183 S N 0.363 116.069 115.700 0.011 0.000 2.359 183 S HA -0.271 4.199 4.470 -0.000 0.000 0.223 183 S C 1.813 176.417 174.600 0.008 0.000 1.039 183 S CA 2.069 60.275 58.200 0.010 0.000 1.042 183 S CB -0.288 62.922 63.200 0.016 0.000 0.915 183 S HN 0.703 nan 8.310 nan 0.000 0.439 184 E N 0.328 120.533 120.200 0.008 0.000 2.333 184 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 184 E C 1.088 177.689 176.600 0.002 0.000 1.007 184 E CA 0.389 56.792 56.400 0.005 0.000 0.845 184 E CB 0.022 29.725 29.700 0.005 0.000 0.766 184 E HN 0.607 nan 8.360 nan 0.000 0.507 185 Q N 1.099 120.900 119.800 0.002 0.000 2.673 185 Q HA 0.126 4.466 4.340 -0.000 0.000 0.224 185 Q C 0.524 176.524 176.000 0.001 0.000 1.226 185 Q CA -0.213 55.589 55.803 -0.001 0.000 1.019 185 Q CB 0.183 28.920 28.738 -0.001 0.000 1.312 185 Q HN 0.393 nan 8.270 nan 0.000 0.566 186 L N -0.032 121.192 121.223 0.001 0.000 2.953 186 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 186 L C 0.244 177.116 176.870 0.003 0.000 1.100 186 L CA -0.426 54.416 54.840 0.003 0.000 0.971 186 L CB 0.232 42.293 42.059 0.004 0.000 1.474 186 L HN 0.199 nan 8.230 nan 0.000 0.540 187 E N 3.108 123.308 120.200 0.001 0.000 2.465 187 E HA 0.077 4.427 4.350 -0.000 0.000 0.260 187 E C -0.517 176.083 176.600 0.000 0.000 0.980 187 E CA 0.277 56.677 56.400 0.000 0.000 0.927 187 E CB 0.269 29.967 29.700 -0.003 0.000 0.934 187 E HN 0.105 nan 8.360 nan 0.000 0.459 188 K N 3.502 123.905 120.400 0.003 0.000 5.510 188 K HA -0.275 4.045 4.320 -0.000 0.000 0.595 188 K C 0.533 177.138 176.600 0.009 0.000 1.631 188 K CA 1.065 57.355 56.287 0.006 0.000 1.368 188 K CB -0.318 32.184 32.500 0.004 0.000 1.839 188 K HN 0.766 nan 8.250 nan 0.000 0.296 189 K N 2.340 122.748 120.400 0.013 0.000 2.209 189 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 189 K C 1.960 178.576 176.600 0.027 0.000 1.048 189 K CA 1.439 57.738 56.287 0.020 0.000 0.940 189 K CB -0.056 32.456 32.500 0.020 0.000 0.729 189 K HN 0.609 nan 8.250 nan 0.000 0.451 190 A N 0.257 123.090 122.820 0.022 0.000 1.985 190 A HA -0.165 4.155 4.320 -0.000 0.000 0.223 190 A C 0.678 178.293 177.584 0.052 0.000 1.189 190 A CA 2.023 54.077 52.037 0.029 0.000 0.658 190 A CB -0.254 18.758 19.000 0.020 0.000 0.820 190 A HN 0.292 nan 8.150 nan 0.000 0.464 191 S N -3.111 112.606 115.700 0.030 0.000 2.354 191 S HA 0.369 4.839 4.470 -0.000 0.000 0.306 191 S C -0.354 174.224 174.600 -0.036 0.000 0.900 191 S CA -0.320 57.885 58.200 0.007 0.000 0.921 191 S CB 0.938 64.133 63.200 -0.008 0.000 1.209 191 S HN 0.370 nan 8.310 nan 0.000 0.433 192 K N 2.098 122.474 120.400 -0.040 0.000 2.562 192 K HA 0.504 4.824 4.320 -0.000 0.000 0.201 192 K C -1.090 175.470 176.600 -0.066 0.000 1.131 192 K CA 0.283 56.542 56.287 -0.046 0.000 1.059 192 K CB 1.045 33.534 32.500 -0.018 0.000 0.913 192 K HN 0.361 nan 8.250 nan 0.000 0.563 193 V N 1.833 121.679 119.914 -0.114 0.000 2.555 193 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 193 V C -0.355 175.493 176.094 -0.410 0.000 1.020 193 V CA -0.480 61.732 62.300 -0.147 0.000 0.883 193 V CB 1.474 33.277 31.823 -0.033 0.000 1.030 193 V HN 0.246 nan 8.190 nan 0.000 0.448 194 I N 1.670 121.960 120.570 -0.467 0.000 4.845 194 I HA 0.163 4.333 4.170 -0.000 0.000 0.376 194 I C 1.392 177.216 176.117 -0.488 0.000 1.188 194 I CA 0.085 60.883 61.300 -0.837 0.000 1.390 194 I CB 0.465 38.024 38.000 -0.734 0.000 1.939 194 I HN 0.766 nan 8.210 nan 0.000 0.641 195 E N 1.711 121.753 120.200 -0.264 0.000 2.665 195 E HA -0.059 4.291 4.350 -0.000 0.000 0.272 195 E C 0.456 176.988 176.600 -0.113 0.000 1.429 195 E CA 0.974 57.285 56.400 -0.149 0.000 1.219 195 E CB 0.210 29.859 29.700 -0.086 0.000 0.952 195 E HN 0.207 nan 8.360 nan 0.000 0.556 196 G N 0.178 108.943 108.800 -0.059 0.000 4.658 196 G HA2 0.109 4.069 3.960 -0.000 0.000 0.279 196 G HA3 0.109 4.069 3.960 -0.000 0.000 0.279 196 G C -0.607 174.301 174.900 0.013 0.000 0.997 196 G CA -0.355 44.734 45.100 -0.018 0.000 0.765 196 G HN 0.380 nan 8.290 nan 0.000 0.442 197 E N 1.416 121.630 120.200 0.022 0.000 4.170 197 E HA 0.202 4.552 4.350 -0.000 0.000 0.215 197 E C -1.170 175.525 176.600 0.160 0.000 1.119 197 E CA -0.479 55.968 56.400 0.078 0.000 1.396 197 E CB 0.231 29.903 29.700 -0.046 0.000 1.182 197 E HN 0.470 nan 8.360 nan 0.000 0.438 198 D N -0.174 120.298 120.400 0.121 0.000 2.592 198 D HA 0.569 5.209 4.640 -0.000 0.000 0.259 198 D C 0.240 176.599 176.300 0.099 0.000 1.144 198 D CA -1.300 52.764 54.000 0.105 0.000 1.080 198 D CB 0.920 41.766 40.800 0.076 0.000 1.225 198 D HN -0.047 nan 8.370 nan 0.000 0.619 199 L N 0.807 122.084 121.223 0.090 0.000 2.492 199 L HA -0.103 4.237 4.340 -0.000 0.000 0.668 199 L C -1.438 175.469 176.870 0.061 0.000 1.022 199 L CA -0.284 54.611 54.840 0.092 0.000 1.371 199 L CB -1.733 40.379 42.059 0.088 0.000 2.041 199 L HN 0.809 nan 8.230 nan 0.000 0.953 200 N N 5.467 124.209 118.700 0.069 0.000 2.472 200 N HA 0.445 5.185 4.740 -0.000 0.000 0.277 200 N C 1.139 176.732 175.510 0.138 0.000 1.081 200 N CA -0.222 52.849 53.050 0.036 0.000 0.973 200 N CB 1.090 39.583 38.487 0.011 0.000 1.105 200 N HN 0.802 nan 8.380 nan 0.000 0.470 201 I N -1.082 119.566 120.570 0.129 0.000 3.956 201 I HA 0.319 4.489 4.170 -0.000 0.000 0.333 201 I C -0.096 176.127 176.117 0.175 0.000 1.302 201 I CA -0.372 61.104 61.300 0.294 0.000 1.122 201 I CB -0.203 37.946 38.000 0.248 0.000 1.013 201 I HN 0.485 nan 8.210 nan 0.000 0.405 202 L N -0.801 120.464 121.223 0.069 0.000 2.735 202 L HA 0.606 4.946 4.340 -0.000 0.000 0.258 202 L C -1.665 175.210 176.870 0.010 0.000 0.920 202 L CA -0.728 54.134 54.840 0.036 0.000 0.958 202 L CB 1.390 43.477 42.059 0.047 0.000 1.499 202 L HN -0.034 nan 8.230 nan 0.000 0.441 203 I N 1.719 122.291 120.570 0.004 0.000 3.501 203 I HA 0.911 5.081 4.170 -0.000 0.000 0.297 203 I C 1.653 177.773 176.117 0.005 0.000 1.199 203 I CA 1.072 62.373 61.300 0.001 0.000 0.987 203 I CB 1.740 39.739 38.000 -0.002 0.000 1.365 203 I HN 0.986 nan 8.210 nan 0.000 0.574 204 G N 1.076 109.880 108.800 0.005 0.000 3.318 204 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.519 204 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.519 204 G C 0.606 175.513 174.900 0.012 0.000 0.920 204 G CA 1.070 46.175 45.100 0.009 0.000 0.758 204 G HN 1.158 nan 8.290 nan 0.000 1.160 205 S N -0.620 115.087 115.700 0.010 0.000 3.348 205 S HA -0.227 4.243 4.470 -0.000 0.000 0.366 205 S C 0.303 174.914 174.600 0.019 0.000 0.953 205 S CA 1.034 59.241 58.200 0.012 0.000 1.255 205 S CB -1.215 61.991 63.200 0.009 0.000 0.906 205 S HN 1.284 nan 8.310 nan 0.000 0.495 206 I N 1.185 121.768 120.570 0.022 0.000 2.354 206 I HA 0.608 4.778 4.170 -0.000 0.000 0.286 206 I C -2.305 173.834 176.117 0.036 0.000 1.007 206 I CA -1.694 59.625 61.300 0.032 0.000 1.167 206 I CB 1.927 39.944 38.000 0.029 0.000 1.320 206 I HN 0.089 nan 8.210 nan 0.000 0.458 207 P HA 0.256 nan 4.420 nan 0.000 0.294 207 P C -1.668 175.668 177.300 0.060 0.000 1.004 207 P CA -0.399 62.742 63.100 0.069 0.000 0.629 207 P CB 1.386 33.154 31.700 0.114 0.000 1.608 208 L N 1.418 122.700 121.223 0.099 0.000 2.257 208 L HA 0.442 4.782 4.340 -0.000 0.000 0.290 208 L C 0.361 177.287 176.870 0.093 0.000 1.044 208 L CA -0.031 54.843 54.840 0.058 0.000 0.810 208 L CB -0.300 41.735 42.059 -0.041 0.000 1.193 208 L HN 0.275 nan 8.230 nan 0.000 0.425 209 K N 2.568 123.000 120.400 0.053 0.000 3.185 209 K HA -0.265 4.055 4.320 -0.000 0.000 0.298 209 K C 0.021 176.651 176.600 0.050 0.000 1.178 209 K CA 1.152 57.467 56.287 0.047 0.000 0.882 209 K CB -1.907 30.623 32.500 0.050 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.733 118.703 120.400 0.059 0.000 2.701 210 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 210 D C 0.664 176.988 176.300 0.041 0.000 1.155 210 D CA 1.530 55.560 54.000 0.049 0.000 0.649 210 D CB -1.791 39.028 40.800 0.032 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.193 109.024 108.800 0.052 0.000 3.574 211 G HA2 0.198 4.158 3.960 -0.000 0.000 0.262 211 G HA3 0.198 4.158 3.960 -0.000 0.000 0.262 211 G C 0.727 175.623 174.900 -0.007 0.000 1.231 211 G CA -0.047 45.068 45.100 0.025 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.464 120.663 120.200 -0.002 0.000 3.454 212 E HA -0.283 4.067 4.350 -0.000 0.000 0.262 212 E C 0.349 176.920 176.600 -0.047 0.000 1.466 212 E CA 1.419 57.809 56.400 -0.017 0.000 2.118 212 E CB -0.812 28.875 29.700 -0.021 0.000 2.041 212 E HN 0.741 nan 8.360 nan 0.000 0.490 213 E N 0.519 120.685 120.200 -0.058 0.000 6.253 213 E HA -0.227 4.123 4.350 -0.000 0.000 0.182 213 E C 0.425 176.999 176.600 -0.043 0.000 1.242 213 E CA 0.914 57.264 56.400 -0.083 0.000 1.417 213 E CB -0.360 29.221 29.700 -0.199 0.000 0.969 213 E HN 0.451 nan 8.360 nan 0.000 0.317 214 K N 1.942 122.330 120.400 -0.020 0.000 2.054 214 K HA -0.294 4.026 4.320 -0.000 0.000 0.227 214 K C 0.785 177.394 176.600 0.015 0.000 1.019 214 K CA 2.555 58.843 56.287 0.001 0.000 0.978 214 K CB -0.367 32.136 32.500 0.005 0.000 0.782 214 K HN 0.633 nan 8.250 nan 0.000 0.454 215 Q N 1.283 121.095 119.800 0.020 0.000 3.107 215 Q HA 0.032 4.372 4.340 -0.000 0.000 0.268 215 Q C 0.604 176.646 176.000 0.070 0.000 1.382 215 Q CA 0.092 55.923 55.803 0.046 0.000 0.927 215 Q CB 0.074 28.848 28.738 0.059 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.042 120.478 120.400 0.061 0.000 2.001 216 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 216 K C 1.828 178.489 176.600 0.102 0.000 1.048 216 K CA 1.088 57.430 56.287 0.091 0.000 0.932 216 K CB 0.085 32.621 32.500 0.060 0.000 0.715 216 K HN 0.205 nan 8.250 nan 0.000 0.437 217 V N 2.246 122.196 119.914 0.061 0.000 2.324 217 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 217 V C 2.397 178.520 176.094 0.048 0.000 1.060 217 V CA 1.830 64.156 62.300 0.043 0.000 1.042 217 V CB -0.463 31.372 31.823 0.020 0.000 0.650 217 V HN 0.368 nan 8.190 nan 0.000 0.450 218 K N -0.337 120.098 120.400 0.058 0.000 1.985 218 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 218 K C 2.324 178.985 176.600 0.101 0.000 1.047 218 K CA 2.077 58.401 56.287 0.062 0.000 0.932 218 K CB -0.391 32.150 32.500 0.068 0.000 0.716 218 K HN 0.555 nan 8.250 nan 0.000 0.439 219 H N 0.846 119.935 119.070 0.032 0.000 2.325 219 H HA -0.205 4.351 4.556 -0.000 0.000 0.293 219 H C 1.899 177.249 175.328 0.038 0.000 1.106 219 H CA 2.497 58.567 56.048 0.036 0.000 1.247 219 H CB -0.503 29.277 29.762 0.029 0.000 1.359 219 H HN 0.420 nan 8.280 nan 0.000 0.488 220 N N -0.437 118.263 118.700 0.000 0.000 2.084 220 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 220 N C 1.942 177.425 175.510 -0.044 0.000 1.030 220 N CA 1.483 54.501 53.050 -0.053 0.000 0.849 220 N CB -0.460 38.034 38.487 0.011 0.000 1.012 220 N HN 0.388 nan 8.380 nan 0.000 0.423 221 I N -0.037 120.536 120.570 0.004 0.000 2.286 221 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 221 I C 2.133 178.274 176.117 0.040 0.000 1.115 221 I CA 1.020 62.340 61.300 0.034 0.000 1.392 221 I CB -0.441 37.591 38.000 0.054 0.000 1.065 221 I HN 0.297 nan 8.210 nan 0.000 0.418 222 M N 0.519 120.135 119.600 0.027 0.000 2.117 222 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 222 M C 2.194 178.488 176.300 -0.010 0.000 1.065 222 M CA 1.768 57.094 55.300 0.044 0.000 1.114 222 M CB -0.748 31.883 32.600 0.052 0.000 1.361 222 M HN 0.152 nan 8.290 nan 0.000 0.408 223 K N 0.311 120.652 120.400 -0.098 0.000 2.057 223 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 223 K C 1.894 178.472 176.600 -0.036 0.000 1.049 223 K CA 1.814 58.038 56.287 -0.106 0.000 0.931 223 K CB -0.649 31.734 32.500 -0.194 0.000 0.714 223 K HN 0.498 nan 8.250 nan 0.000 0.440 224 I N 1.058 121.619 120.570 -0.015 0.000 2.226 224 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 224 I C 2.289 178.436 176.117 0.050 0.000 1.100 224 I CA 0.655 61.964 61.300 0.014 0.000 1.374 224 I CB -0.155 37.864 38.000 0.031 0.000 1.057 224 I HN 0.090 nan 8.210 nan 0.000 0.413 225 L N 0.833 122.109 121.223 0.087 0.000 2.376 225 L HA -0.138 4.202 4.340 -0.000 0.000 0.219 225 L C 1.975 178.936 176.870 0.151 0.000 1.133 225 L CA 1.420 56.360 54.840 0.167 0.000 0.816 225 L CB -0.760 41.398 42.059 0.166 0.000 0.933 225 L HN 0.259 nan 8.230 nan 0.000 0.449 226 N N -0.680 118.058 118.700 0.063 0.000 2.290 226 N HA -0.137 4.603 4.740 -0.000 0.000 0.179 226 N C 1.701 177.221 175.510 0.018 0.000 1.016 226 N CA 1.051 54.122 53.050 0.035 0.000 0.871 226 N CB 0.136 38.623 38.487 0.001 0.000 0.987 226 N HN 0.326 nan 8.380 nan 0.000 0.431 227 E N 0.100 120.297 120.200 -0.005 0.000 2.038 227 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 227 E C 0.152 176.705 176.600 -0.077 0.000 1.000 227 E CA 1.012 57.391 56.400 -0.035 0.000 0.803 227 E CB 0.009 29.686 29.700 -0.038 0.000 0.750 227 E HN 0.376 nan 8.360 nan 0.000 0.448 228 K N 0.043 120.366 120.400 -0.129 0.000 2.202 228 K HA 0.187 4.507 4.320 -0.000 0.000 0.264 228 K C -0.372 176.052 176.600 -0.293 0.000 1.010 228 K CA -0.212 55.850 56.287 -0.374 0.000 0.940 228 K CB 0.546 32.662 32.500 -0.640 0.000 0.983 228 K HN 0.041 nan 8.250 nan 0.000 0.475 229 Y N -0.256 120.025 120.300 -0.032 0.000 2.904 229 Y HA -0.437 4.113 4.550 -0.000 0.000 0.466 229 Y C 0.690 176.560 175.900 -0.048 0.000 1.202 229 Y CA 1.086 59.158 58.100 -0.046 0.000 2.492 229 Y CB -0.779 37.643 38.460 -0.064 0.000 1.237 229 Y HN 0.771 nan 8.280 nan 0.000 0.633 230 D N -0.277 120.211 120.400 0.147 0.000 3.941 230 D HA 0.185 4.825 4.640 -0.000 0.000 0.254 230 D C -0.851 175.448 176.300 -0.002 0.000 1.536 230 D CA 0.512 54.538 54.000 0.044 0.000 0.788 230 D CB -0.839 39.975 40.800 0.023 0.000 1.432 230 D HN 0.609 nan 8.370 nan 0.000 0.733 231 I N -1.369 119.184 120.570 -0.028 0.000 3.223 231 I HA 0.760 4.930 4.170 -0.000 0.000 0.317 231 I C 0.533 176.587 176.117 -0.104 0.000 1.050 231 I CA -0.579 60.645 61.300 -0.126 0.000 1.069 231 I CB 1.543 39.368 38.000 -0.290 0.000 1.406 231 I HN 0.033 nan 8.210 nan 0.000 0.596 232 S N -0.207 115.413 115.700 -0.134 0.000 2.745 232 S HA 0.337 4.807 4.470 -0.000 0.000 0.306 232 S C 0.560 175.124 174.600 -0.060 0.000 1.137 232 S CA -0.691 57.473 58.200 -0.060 0.000 0.900 232 S CB 1.629 64.813 63.200 -0.026 0.000 1.176 232 S HN 0.777 nan 8.310 nan 0.000 0.520 233 E N 0.471 120.707 120.200 0.059 0.000 2.160 233 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 233 E C 1.005 177.729 176.600 0.206 0.000 0.991 233 E CA 0.996 57.513 56.400 0.194 0.000 0.810 233 E CB -0.020 29.785 29.700 0.174 0.000 0.742 233 E HN 0.721 nan 8.360 nan 0.000 0.466 234 E N -0.511 119.734 120.200 0.075 0.000 4.471 234 E HA -0.117 4.233 4.350 -0.000 0.000 0.438 234 E C 0.322 176.902 176.600 -0.033 0.000 1.497 234 E CA 0.430 56.864 56.400 0.056 0.000 2.657 234 E CB 0.401 30.114 29.700 0.021 0.000 1.488 234 E HN -0.056 nan 8.360 nan 0.000 0.743 235 D N -1.683 118.684 120.400 -0.054 0.000 3.177 235 D HA -0.277 4.363 4.640 -0.000 0.000 0.179 235 D C 1.147 177.373 176.300 -0.123 0.000 1.613 235 D CA 1.992 55.912 54.000 -0.134 0.000 2.105 235 D CB -1.518 39.128 40.800 -0.256 0.000 1.351 235 D HN 0.417 nan 8.370 nan 0.000 0.417 236 F N 0.996 120.922 119.950 -0.040 0.000 2.202 236 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 236 F C 2.614 178.388 175.800 -0.044 0.000 1.082 236 F CA 1.138 59.109 58.000 -0.048 0.000 1.313 236 F CB -0.072 38.906 39.000 -0.036 0.000 1.024 236 F HN -0.000 nan 8.300 nan 0.000 0.495 237 V N -0.615 119.385 119.914 0.143 0.000 2.392 237 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 237 V C 1.648 177.758 176.094 0.027 0.000 1.059 237 V CA 2.061 64.401 62.300 0.067 0.000 1.051 237 V CB -0.869 30.979 31.823 0.041 0.000 0.658 237 V HN 0.441 nan 8.190 nan 0.000 0.455 238 S N -0.854 114.850 115.700 0.008 0.000 2.481 238 S HA 0.708 5.178 4.470 -0.000 0.000 0.243 238 S C 0.025 174.609 174.600 -0.028 0.000 1.152 238 S CA 0.055 58.245 58.200 -0.016 0.000 1.168 238 S CB 0.361 63.545 63.200 -0.026 0.000 0.835 238 S HN 0.506 nan 8.310 nan 0.000 0.474 239 A N 0.851 123.669 122.820 -0.003 0.000 2.284 239 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 239 A C -0.384 177.194 177.584 -0.011 0.000 1.120 239 A CA -0.710 51.321 52.037 -0.010 0.000 0.900 239 A CB 0.973 20.003 19.000 0.051 0.000 1.319 239 A HN 0.352 nan 8.150 nan 0.000 0.494 240 E N 0.593 120.780 120.200 -0.022 0.000 2.593 240 E HA 0.449 4.799 4.350 -0.000 0.000 0.232 240 E C -1.091 175.489 176.600 -0.033 0.000 1.026 240 E CA -0.619 55.758 56.400 -0.038 0.000 0.772 240 E CB -0.095 29.577 29.700 -0.048 0.000 1.310 240 E HN 0.528 nan 8.360 nan 0.000 0.413 241 L N 1.442 122.646 121.223 -0.032 0.000 2.653 241 L HA 0.265 4.605 4.340 -0.000 0.000 0.288 241 L C -0.113 176.728 176.870 -0.047 0.000 1.243 241 L CA 0.698 55.516 54.840 -0.037 0.000 0.906 241 L CB 0.030 42.059 42.059 -0.049 0.000 1.154 241 L HN 0.295 nan 8.230 nan 0.000 0.498 242 E N 3.869 124.053 120.200 -0.028 0.000 2.640 242 E HA 0.380 4.730 4.350 -0.000 0.000 0.360 242 E C -1.435 175.173 176.600 0.013 0.000 1.014 242 E CA -0.282 56.112 56.400 -0.009 0.000 0.757 242 E CB 1.287 31.000 29.700 0.023 0.000 1.565 242 E HN 0.557 nan 8.360 nan 0.000 0.381 243 I N 2.155 122.731 120.570 0.010 0.000 2.354 243 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 243 I C -0.182 175.975 176.117 0.066 0.000 0.989 243 I CA -0.813 60.513 61.300 0.043 0.000 1.188 243 I CB 1.757 39.794 38.000 0.062 0.000 1.342 243 I HN 0.110 nan 8.210 nan 0.000 0.457 244 V N 7.819 127.723 119.914 -0.018 0.000 3.049 244 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 244 V C -2.343 173.570 176.094 -0.302 0.000 1.148 244 V CA -1.762 60.372 62.300 -0.276 0.000 0.990 244 V CB 2.980 34.439 31.823 -0.607 0.000 1.039 244 V HN 0.543 nan 8.190 nan 0.000 0.430 245 P HA 0.191 nan 4.420 nan 0.000 0.268 245 P C -0.743 176.412 177.300 -0.242 0.000 1.205 245 P CA 0.175 63.033 63.100 -0.403 0.000 0.771 245 P CB 0.829 32.108 31.700 -0.701 0.000 0.858 246 A N 2.530 125.347 122.820 -0.006 0.000 2.286 246 A HA 0.740 5.060 4.320 -0.000 0.000 0.286 246 A C 0.610 178.302 177.584 0.180 0.000 1.097 246 A CA 0.207 52.292 52.037 0.080 0.000 0.821 246 A CB -0.101 18.970 19.000 0.119 0.000 1.076 246 A HN 0.881 nan 8.150 nan 0.000 0.490 247 G N 0.533 109.431 108.800 0.163 0.000 2.640 247 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 247 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 247 G C -0.822 174.204 174.900 0.210 0.000 1.229 247 G CA -0.566 44.678 45.100 0.239 0.000 0.796 247 G HN 0.874 nan 8.290 nan 0.000 0.654 248 K N 0.723 121.218 120.400 0.158 0.000 2.126 248 K HA 0.690 5.010 4.320 -0.000 0.000 0.257 248 K C 0.942 177.628 176.600 0.144 0.000 1.007 248 K CA 0.056 56.374 56.287 0.052 0.000 0.928 248 K CB 1.149 33.632 32.500 -0.028 0.000 1.013 248 K HN 1.195 nan 8.250 nan 0.000 0.473 249 A N 2.258 125.068 122.820 -0.016 0.000 2.425 249 A HA 0.197 4.517 4.320 -0.000 0.000 0.242 249 A C -0.037 177.711 177.584 0.272 0.000 1.077 249 A CA 0.013 52.135 52.037 0.141 0.000 0.781 249 A CB 0.307 19.290 19.000 -0.028 0.000 1.020 249 A HN 0.602 nan 8.150 nan 0.000 0.494 250 R N 0.166 120.983 120.500 0.529 0.000 2.905 250 R HA 0.345 4.685 4.340 -0.000 0.000 0.260 250 R C -1.481 175.096 176.300 0.462 0.000 1.086 250 R CA -0.934 55.527 56.100 0.602 0.000 0.978 250 R CB 0.842 31.313 30.300 0.286 0.000 1.215 250 R HN 0.754 nan 8.270 nan 0.000 0.480 251 D N 1.293 121.816 120.400 0.204 0.000 2.348 251 D HA 0.109 4.749 4.640 -0.000 0.000 0.253 251 D C -0.831 175.541 176.300 0.119 0.000 1.161 251 D CA 0.403 54.445 54.000 0.070 0.000 0.876 251 D CB 0.493 41.258 40.800 -0.058 0.000 1.160 251 D HN 0.235 nan 8.370 nan 0.000 0.459 252 Y N 1.467 121.796 120.300 0.048 0.000 2.331 252 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 252 Y C 0.470 176.369 175.900 -0.002 0.000 0.992 252 Y CA 0.222 58.333 58.100 0.019 0.000 1.121 252 Y CB 1.184 39.679 38.460 0.058 0.000 1.184 252 Y HN 0.604 nan 8.280 nan 0.000 0.469 253 G N 4.139 112.564 108.800 -0.624 0.000 2.650 253 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 253 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 253 G C -0.427 174.336 174.900 -0.227 0.000 1.205 253 G CA -0.572 44.296 45.100 -0.387 0.000 0.781 253 G HN 0.560 nan 8.290 nan 0.000 0.648 254 F N 0.828 120.681 119.950 -0.162 0.000 2.333 254 F HA 0.059 4.586 4.527 -0.000 0.000 0.300 254 F C 2.339 178.077 175.800 -0.103 0.000 1.083 254 F CA 1.951 59.878 58.000 -0.121 0.000 1.395 254 F CB 0.163 39.102 39.000 -0.102 0.000 1.056 254 F HN 0.577 nan 8.300 nan 0.000 0.529 255 D N -1.436 119.013 120.400 0.082 0.000 2.424 255 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 255 D C 0.503 176.783 176.300 -0.033 0.000 1.150 255 D CA -0.234 53.761 54.000 -0.009 0.000 0.831 255 D CB -0.575 40.176 40.800 -0.082 0.000 0.981 255 D HN 0.086 nan 8.370 nan 0.000 0.500 256 R N 0.131 120.627 120.500 -0.008 0.000 3.484 256 R HA -0.196 4.144 4.340 -0.000 0.000 0.260 256 R C 0.748 177.091 176.300 0.070 0.000 1.053 256 R CA 0.904 57.009 56.100 0.009 0.000 0.703 256 R CB -2.375 27.913 30.300 -0.020 0.000 1.089 256 R HN 0.481 nan 8.270 nan 0.000 0.459 257 S N -1.556 114.195 115.700 0.085 0.000 2.501 257 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 257 S C 0.855 175.665 174.600 0.351 0.000 0.997 257 S CA 0.097 58.416 58.200 0.198 0.000 0.919 257 S CB 0.354 63.550 63.200 -0.007 0.000 0.778 257 S HN 0.265 nan 8.310 nan 0.000 0.523 258 M N 0.752 120.525 119.600 0.288 0.000 2.796 258 M HA 0.629 5.109 4.480 -0.000 0.000 0.303 258 M C -1.460 175.016 176.300 0.293 0.000 1.240 258 M CA -0.788 54.697 55.300 0.310 0.000 0.831 258 M CB 2.448 35.247 32.600 0.332 0.000 1.750 258 M HN -0.133 nan 8.290 nan 0.000 0.484 259 V N 1.190 121.261 119.914 0.262 0.000 2.577 259 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 259 V C -1.022 175.214 176.094 0.237 0.000 1.042 259 V CA -0.609 61.859 62.300 0.280 0.000 0.872 259 V CB 1.809 33.800 31.823 0.281 0.000 0.998 259 V HN 0.885 nan 8.190 nan 0.000 0.423 260 M N 4.056 123.838 119.600 0.302 0.000 2.205 260 M HA 0.820 5.300 4.480 -0.000 0.000 0.344 260 M C -0.023 176.535 176.300 0.429 0.000 1.085 260 M CA 0.107 55.575 55.300 0.280 0.000 1.001 260 M CB 1.405 34.176 32.600 0.287 0.000 1.626 260 M HN 0.923 nan 8.290 nan 0.000 0.442 261 G N 2.842 111.858 108.800 0.360 0.000 2.523 261 G HA2 0.264 4.224 3.960 -0.000 0.000 0.291 261 G HA3 0.264 4.224 3.960 -0.000 0.000 0.291 261 G C -2.661 172.199 174.900 -0.066 0.000 1.450 261 G CA -0.718 44.508 45.100 0.210 0.000 0.790 261 G HN 0.705 nan 8.290 nan 0.000 0.496 262 Y N 0.505 120.543 120.300 -0.435 0.000 2.301 262 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 262 Y C 1.389 177.163 175.900 -0.210 0.000 1.242 262 Y CA 1.378 59.226 58.100 -0.420 0.000 1.323 262 Y CB 1.553 39.666 38.460 -0.579 0.000 1.266 262 Y HN 1.907 nan 8.280 nan 0.000 0.527 263 G N 3.379 111.493 108.800 -1.144 0.000 2.234 263 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 263 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 263 G C 1.117 175.815 174.900 -0.336 0.000 0.987 263 G CA 0.574 45.204 45.100 -0.783 0.000 0.625 263 G HN 0.642 nan 8.290 nan 0.000 0.532 264 Q N 0.477 120.141 119.800 -0.228 0.000 2.207 264 Q HA -0.202 4.138 4.340 -0.000 0.000 0.215 264 Q C 1.083 177.031 176.000 -0.086 0.000 1.006 264 Q CA 1.566 57.306 55.803 -0.106 0.000 0.903 264 Q CB -0.436 28.271 28.738 -0.051 0.000 0.947 264 Q HN 0.736 nan 8.270 nan 0.000 0.414 265 D N 0.959 121.312 120.400 -0.078 0.000 2.455 265 D HA -0.089 4.551 4.640 -0.000 0.000 0.265 265 D C 0.401 176.648 176.300 -0.089 0.000 1.284 265 D CA 0.821 54.815 54.000 -0.009 0.000 0.944 265 D CB 0.256 41.130 40.800 0.124 0.000 1.121 265 D HN 0.187 nan 8.370 nan 0.000 0.525 266 D N 2.387 122.712 120.400 -0.124 0.000 2.463 266 D HA -0.320 4.320 4.640 -0.000 0.000 0.165 266 D C 1.443 177.608 176.300 -0.224 0.000 1.471 266 D CA 1.945 55.785 54.000 -0.267 0.000 1.333 266 D CB -0.734 39.603 40.800 -0.772 0.000 1.227 266 D HN 0.575 nan 8.370 nan 0.000 0.427 267 R N 0.447 120.835 120.500 -0.188 0.000 2.193 267 R HA -0.003 4.337 4.340 -0.000 0.000 0.229 267 R C 2.553 178.840 176.300 -0.022 0.000 1.110 267 R CA 1.406 57.436 56.100 -0.116 0.000 0.988 267 R CB -0.314 29.911 30.300 -0.126 0.000 0.871 267 R HN 0.590 nan 8.270 nan 0.000 0.458 268 I N -0.603 119.958 120.570 -0.015 0.000 2.406 268 I HA -0.264 3.906 4.170 -0.000 0.000 0.249 268 I C 1.620 177.805 176.117 0.113 0.000 1.122 268 I CA 0.938 62.272 61.300 0.056 0.000 1.431 268 I CB 0.040 38.059 38.000 0.031 0.000 1.087 268 I HN 0.312 nan 8.210 nan 0.000 0.424 269 C N 1.010 120.349 119.300 0.065 0.000 2.466 269 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 269 C C 3.065 178.150 174.990 0.159 0.000 1.288 269 C CA 0.857 59.958 59.018 0.138 0.000 1.722 269 C CB -1.245 26.546 27.740 0.086 0.000 2.017 269 C HN 0.661 nan 8.230 nan 0.000 0.488 270 A N -1.076 121.776 122.820 0.052 0.000 2.024 270 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 270 A C 1.909 179.560 177.584 0.113 0.000 1.164 270 A CA 1.766 53.824 52.037 0.034 0.000 0.643 270 A CB -0.718 18.258 19.000 -0.040 0.000 0.806 270 A HN 0.714 nan 8.150 nan 0.000 0.451 271 Y N 1.108 121.442 120.300 0.057 0.000 2.201 271 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 271 Y C 2.968 179.000 175.900 0.221 0.000 1.119 271 Y CA 2.238 60.405 58.100 0.111 0.000 1.127 271 Y CB -0.635 37.862 38.460 0.062 0.000 1.019 271 Y HN 0.417 nan 8.280 nan 0.000 0.514 272 T N -1.722 112.970 114.554 0.230 0.000 2.720 272 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 272 T C 2.096 176.940 174.700 0.241 0.000 1.037 272 T CA 1.810 64.007 62.100 0.162 0.000 1.144 272 T CB -1.205 67.712 68.868 0.082 0.000 0.864 272 T HN 0.453 nan 8.240 nan 0.000 0.444 273 S N 1.091 117.011 115.700 0.367 0.000 2.399 273 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 273 S C 1.713 176.378 174.600 0.108 0.000 1.022 273 S CA 0.820 59.157 58.200 0.229 0.000 0.983 273 S CB -1.027 62.148 63.200 -0.043 0.000 0.803 273 S HN 0.494 nan 8.310 nan 0.000 0.480 274 F N 2.767 122.652 119.950 -0.108 0.000 2.039 274 F HA 0.020 4.547 4.527 -0.000 0.000 0.294 274 F C 2.476 178.166 175.800 -0.183 0.000 1.130 274 F CA 1.826 59.715 58.000 -0.185 0.000 1.189 274 F CB -0.689 38.136 39.000 -0.292 0.000 0.983 274 F HN 0.153 nan 8.300 nan 0.000 0.471 275 E N 0.398 120.439 120.200 -0.265 0.000 2.070 275 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 275 E C 2.330 178.831 176.600 -0.164 0.000 1.004 275 E CA 1.217 57.447 56.400 -0.284 0.000 0.805 275 E CB -0.596 29.012 29.700 -0.153 0.000 0.744 275 E HN 0.517 nan 8.360 nan 0.000 0.451 276 A N 1.422 124.215 122.820 -0.046 0.000 1.873 276 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 276 A C 2.183 179.754 177.584 -0.022 0.000 1.193 276 A CA 2.151 54.201 52.037 0.021 0.000 0.629 276 A CB -0.577 18.514 19.000 0.151 0.000 0.826 276 A HN 0.259 nan 8.150 nan 0.000 0.447 277 M N -0.448 119.118 119.600 -0.057 0.000 2.159 277 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 277 M C 1.919 178.156 176.300 -0.107 0.000 1.063 277 M CA 1.777 57.039 55.300 -0.063 0.000 1.110 277 M CB -0.595 31.965 32.600 -0.067 0.000 1.374 277 M HN 0.451 nan 8.290 nan 0.000 0.411 278 L N 0.393 121.443 121.223 -0.288 0.000 1.976 278 L HA -0.173 4.166 4.340 -0.000 0.000 0.209 278 L C 1.744 178.560 176.870 -0.091 0.000 1.071 278 L CA 2.021 56.691 54.840 -0.284 0.000 0.746 278 L CB -0.645 41.042 42.059 -0.619 0.000 0.890 278 L HN 0.575 nan 8.230 nan 0.000 0.432 279 E N -0.333 119.815 120.200 -0.087 0.000 2.301 279 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 279 E C 0.234 176.834 176.600 -0.000 0.000 1.171 279 E CA -0.186 56.201 56.400 -0.021 0.000 1.142 279 E CB -0.115 29.581 29.700 -0.007 0.000 1.218 279 E HN 0.244 nan 8.360 nan 0.000 0.448 280 M N 3.272 122.875 119.600 0.004 0.000 2.111 280 M HA 0.195 4.675 4.480 -0.000 0.000 0.351 280 M C -0.732 175.577 176.300 0.015 0.000 1.214 280 M CA -0.277 55.031 55.300 0.015 0.000 1.120 280 M CB 0.810 33.423 32.600 0.021 0.000 1.443 280 M HN 0.154 nan 8.290 nan 0.000 0.429 281 K N 2.919 123.324 120.400 0.008 0.000 2.221 281 K HA 0.421 4.741 4.320 -0.000 0.000 0.243 281 K C -0.035 176.563 176.600 -0.004 0.000 0.968 281 K CA -0.800 55.488 56.287 0.001 0.000 0.846 281 K CB 1.263 33.765 32.500 0.003 0.000 1.141 281 K HN 0.638 nan 8.250 nan 0.000 0.434 282 N N 0.352 119.045 118.700 -0.011 0.000 2.522 282 N HA -0.192 4.548 4.740 -0.000 0.000 0.281 282 N C -1.681 173.817 175.510 -0.020 0.000 1.267 282 N CA 0.745 53.785 53.050 -0.016 0.000 0.675 282 N CB -0.696 37.784 38.487 -0.012 0.000 0.890 282 N HN 0.851 nan 8.380 nan 0.000 0.542 283 A N 3.147 125.951 122.820 -0.026 0.000 2.290 283 A HA 0.409 4.729 4.320 -0.000 0.000 0.310 283 A C 1.136 178.691 177.584 -0.047 0.000 1.202 283 A CA -0.559 51.457 52.037 -0.035 0.000 0.837 283 A CB 1.213 20.197 19.000 -0.028 0.000 1.139 283 A HN 0.529 nan 8.150 nan 0.000 0.509 284 K N 1.223 121.587 120.400 -0.059 0.000 2.044 284 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 284 K C 0.339 176.885 176.600 -0.089 0.000 1.045 284 K CA 1.210 57.457 56.287 -0.067 0.000 0.951 284 K CB 0.005 32.464 32.500 -0.068 0.000 0.738 284 K HN 0.687 nan 8.250 nan 0.000 0.443 285 K N 1.364 121.698 120.400 -0.109 0.000 2.323 285 K HA 0.171 4.491 4.320 -0.000 0.000 0.259 285 K C -1.186 175.327 176.600 -0.144 0.000 0.947 285 K CA -0.229 55.970 56.287 -0.148 0.000 0.819 285 K CB 1.427 33.828 32.500 -0.165 0.000 1.109 285 K HN -0.123 nan 8.250 nan 0.000 0.429 286 T N 3.381 117.827 114.554 -0.181 0.000 2.800 286 T HA -0.039 4.311 4.350 -0.000 0.000 0.283 286 T C 0.316 174.984 174.700 -0.054 0.000 0.999 286 T CA -0.070 61.955 62.100 -0.124 0.000 1.176 286 T CB -0.998 67.755 68.868 -0.191 0.000 0.973 286 T HN 0.650 nan 8.240 nan 0.000 0.519 287 C N 4.369 123.690 119.300 0.035 0.000 2.493 287 C HA 0.918 5.378 4.460 -0.000 0.000 0.326 287 C C -0.103 174.932 174.990 0.075 0.000 1.200 287 C CA -1.443 57.618 59.018 0.071 0.000 1.739 287 C CB -0.017 27.733 27.740 0.018 0.000 2.300 287 C HN 0.963 nan 8.230 nan 0.000 0.500 288 I N -0.652 119.937 120.570 0.032 0.000 2.769 288 I HA 0.683 4.853 4.170 -0.000 0.000 0.298 288 I C -0.603 175.461 176.117 -0.089 0.000 1.128 288 I CA -0.390 60.827 61.300 -0.138 0.000 1.031 288 I CB 2.267 39.968 38.000 -0.499 0.000 1.235 288 I HN 0.618 nan 8.210 nan 0.000 0.423 289 T N 6.124 120.622 114.554 -0.094 0.000 2.770 289 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 289 T C -0.187 174.493 174.700 -0.034 0.000 0.988 289 T CA -0.274 61.798 62.100 -0.047 0.000 0.957 289 T CB 0.997 69.861 68.868 -0.007 0.000 0.930 289 T HN 0.382 nan 8.240 nan 0.000 0.443 290 I N 3.893 124.442 120.570 -0.035 0.000 2.493 290 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 290 I C -0.627 175.480 176.117 -0.017 0.000 0.998 290 I CA -0.972 60.323 61.300 -0.008 0.000 1.137 290 I CB 1.660 39.638 38.000 -0.038 0.000 1.310 290 I HN 0.334 nan 8.210 nan 0.000 0.445 291 L N 7.067 128.294 121.223 0.006 0.000 2.529 291 L HA 0.473 4.813 4.340 -0.000 0.000 0.260 291 L C -0.306 176.574 176.870 0.016 0.000 0.997 291 L CA -0.605 54.233 54.840 -0.003 0.000 0.885 291 L CB 1.439 43.487 42.059 -0.018 0.000 1.185 291 L HN 0.450 nan 8.230 nan 0.000 0.442 292 V N -1.563 118.367 119.914 0.026 0.000 3.284 292 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 292 V C -0.648 175.485 176.094 0.066 0.000 1.190 292 V CA -0.475 61.848 62.300 0.039 0.000 1.038 292 V CB 2.169 34.007 31.823 0.025 0.000 1.198 292 V HN 0.689 nan 8.190 nan 0.000 0.465 293 D N -1.598 118.835 120.400 0.055 0.000 2.846 293 D HA 0.337 4.977 4.640 -0.000 0.000 0.273 293 D C -0.183 176.144 176.300 0.045 0.000 1.145 293 D CA -0.443 53.601 54.000 0.073 0.000 1.091 293 D CB 1.180 42.016 40.800 0.059 0.000 1.364 293 D HN 0.489 nan 8.370 nan 0.000 0.613 294 K N -0.660 119.787 120.400 0.078 0.000 3.426 294 K HA -0.200 4.120 4.320 -0.000 0.000 0.315 294 K C 1.104 177.684 176.600 -0.033 0.000 1.293 294 K CA 1.250 57.584 56.287 0.078 0.000 0.955 294 K CB -1.438 31.089 32.500 0.045 0.000 1.238 294 K HN 0.700 nan 8.250 nan 0.000 0.441 295 E N 1.656 121.778 120.200 -0.129 0.000 2.047 295 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 295 E C 1.101 177.521 176.600 -0.300 0.000 0.987 295 E CA 1.184 57.427 56.400 -0.261 0.000 0.799 295 E CB 0.200 29.596 29.700 -0.507 0.000 0.752 295 E HN 0.336 nan 8.360 nan 0.000 0.449 296 E N 0.321 120.289 120.200 -0.387 0.000 2.401 296 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 296 E C 1.628 178.001 176.600 -0.379 0.000 1.023 296 E CA 0.336 56.513 56.400 -0.372 0.000 0.859 296 E CB 0.194 29.622 29.700 -0.452 0.000 0.780 296 E HN 0.115 nan 8.360 nan 0.000 0.523 297 V N -1.060 118.672 119.914 -0.303 0.000 3.528 297 V HA 0.257 4.377 4.120 -0.000 0.000 0.294 297 V C 1.094 177.124 176.094 -0.107 0.000 1.404 297 V CA 0.982 63.140 62.300 -0.236 0.000 1.065 297 V CB 0.712 32.475 31.823 -0.100 0.000 0.904 297 V HN 0.372 nan 8.190 nan 0.000 0.435 298 G N -0.655 108.090 108.800 -0.092 0.000 2.551 298 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.186 298 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.186 298 G C 0.441 175.319 174.900 -0.036 0.000 1.002 298 G CA 0.205 45.276 45.100 -0.047 0.000 0.723 298 G HN 0.912 nan 8.290 nan 0.000 0.481 299 S N -0.635 115.035 115.700 -0.050 0.000 3.672 299 S HA -0.224 4.246 4.470 -0.000 0.000 0.319 299 S C 0.815 175.395 174.600 -0.034 0.000 1.151 299 S CA 1.173 59.342 58.200 -0.052 0.000 0.911 299 S CB -2.372 60.779 63.200 -0.082 0.000 0.939 299 S HN 2.078 nan 8.310 nan 0.000 0.524 300 I N 0.113 120.673 120.570 -0.017 0.000 3.494 300 I HA 0.629 4.799 4.170 -0.000 0.000 0.266 300 I C 1.507 177.619 176.117 -0.008 0.000 1.264 300 I CA 0.156 61.450 61.300 -0.010 0.000 1.230 300 I CB -0.529 37.469 38.000 -0.005 0.000 1.420 300 I HN 0.195 nan 8.210 nan 0.000 0.675 301 G N -0.198 108.599 108.800 -0.004 0.000 2.590 301 G HA2 0.410 4.370 3.960 -0.000 0.000 0.276 301 G HA3 0.410 4.370 3.960 -0.000 0.000 0.276 301 G C 0.728 175.633 174.900 0.008 0.000 1.337 301 G CA 0.751 45.853 45.100 0.003 0.000 1.030 301 G HN 1.907 nan 8.290 nan 0.000 0.534 302 A N -2.597 120.233 122.820 0.017 0.000 1.475 302 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 302 A C 1.497 179.098 177.584 0.027 0.000 0.487 302 A CA 2.758 54.806 52.037 0.020 0.000 1.107 302 A CB -2.005 17.000 19.000 0.008 0.000 1.460 302 A HN 2.180 nan 8.150 nan 0.000 0.719 303 T N -3.745 110.821 114.554 0.021 0.000 3.604 303 T HA 0.607 4.957 4.350 -0.000 0.000 0.305 303 T C 0.824 175.538 174.700 0.023 0.000 0.978 303 T CA 0.874 62.990 62.100 0.027 0.000 0.999 303 T CB 0.275 69.155 68.868 0.019 0.000 1.204 303 T HN 1.987 nan 8.240 nan 0.000 0.476 304 G N 1.185 109.993 108.800 0.014 0.000 2.917 304 G HA2 0.266 4.226 3.960 -0.000 0.000 0.202 304 G HA3 0.266 4.226 3.960 -0.000 0.000 0.202 304 G C 0.728 175.610 174.900 -0.030 0.000 1.302 304 G CA 0.058 45.154 45.100 -0.008 0.000 0.685 304 G HN 0.359 nan 8.290 nan 0.000 0.914 305 M N 2.034 121.615 119.600 -0.033 0.000 2.371 305 M HA 0.274 4.754 4.480 -0.000 0.000 0.246 305 M C 0.821 177.115 176.300 -0.011 0.000 1.103 305 M CA -0.034 55.233 55.300 -0.055 0.000 1.010 305 M CB 0.150 32.710 32.600 -0.068 0.000 1.457 305 M HN 0.333 nan 8.290 nan 0.000 0.486 306 Q N 0.076 119.891 119.800 0.025 0.000 2.839 306 Q HA 0.025 4.365 4.340 -0.000 0.000 0.229 306 Q C 0.578 176.651 176.000 0.122 0.000 1.140 306 Q CA 0.599 56.440 55.803 0.064 0.000 1.077 306 Q CB -0.375 28.406 28.738 0.072 0.000 1.335 306 Q HN 0.114 nan 8.270 nan 0.000 0.610 307 S N -0.902 114.894 115.700 0.160 0.000 2.556 307 S HA 0.013 4.483 4.470 -0.000 0.000 0.216 307 S C 1.144 175.917 174.600 0.289 0.000 0.970 307 S CA -0.162 58.202 58.200 0.273 0.000 0.912 307 S CB 0.026 63.396 63.200 0.283 0.000 0.790 307 S HN 0.526 nan 8.310 nan 0.000 0.504 308 K N 1.588 122.115 120.400 0.212 0.000 2.189 308 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 308 K C 1.523 178.267 176.600 0.241 0.000 1.046 308 K CA 1.523 57.923 56.287 0.188 0.000 0.928 308 K CB -0.382 32.213 32.500 0.158 0.000 0.720 308 K HN 0.502 nan 8.250 nan 0.000 0.458 309 F N -0.065 119.971 119.950 0.143 0.000 2.179 309 F HA -0.049 4.478 4.527 -0.000 0.000 0.292 309 F C 2.052 177.949 175.800 0.162 0.000 1.089 309 F CA 0.627 58.709 58.000 0.137 0.000 1.295 309 F CB -0.612 38.448 39.000 0.100 0.000 1.041 309 F HN -0.021 nan 8.300 nan 0.000 0.487 310 F N 2.556 122.655 119.950 0.247 0.000 2.000 310 F HA -0.203 4.324 4.527 -0.000 0.000 0.296 310 F C 1.784 177.546 175.800 -0.063 0.000 1.159 310 F CA 1.972 60.020 58.000 0.080 0.000 1.183 310 F CB -1.231 37.916 39.000 0.245 0.000 0.959 310 F HN 0.236 nan 8.300 nan 0.000 0.490 311 E N 0.274 120.485 120.200 0.019 0.000 2.614 311 E HA 0.039 4.389 4.350 -0.000 0.000 0.321 311 E C 0.422 176.966 176.600 -0.093 0.000 1.354 311 E CA 0.299 56.626 56.400 -0.122 0.000 1.469 311 E CB -0.734 28.979 29.700 0.022 0.000 1.197 311 E HN 0.501 nan 8.360 nan 0.000 0.497 312 N N 0.584 119.181 118.700 -0.172 0.000 2.142 312 N HA -0.077 4.663 4.740 -0.000 0.000 0.303 312 N C 0.821 176.209 175.510 -0.203 0.000 0.961 312 N CA 0.659 53.630 53.050 -0.131 0.000 0.683 312 N CB -0.007 38.472 38.487 -0.013 0.000 2.023 312 N HN 0.186 nan 8.380 nan 0.000 0.826 313 T N 0.922 115.304 114.554 -0.287 0.000 2.915 313 T HA 0.025 4.375 4.350 -0.000 0.000 0.269 313 T C 1.881 176.454 174.700 -0.212 0.000 1.071 313 T CA 1.360 63.317 62.100 -0.239 0.000 1.132 313 T CB 0.190 68.723 68.868 -0.558 0.000 0.878 313 T HN 0.028 nan 8.240 nan 0.000 0.479 314 V N 1.663 121.411 119.914 -0.277 0.000 2.273 314 V HA -0.025 4.095 4.120 -0.000 0.000 0.242 314 V C 2.910 178.894 176.094 -0.182 0.000 1.035 314 V CA 1.428 63.589 62.300 -0.231 0.000 1.013 314 V CB -1.248 30.389 31.823 -0.309 0.000 0.652 314 V HN 0.470 nan 8.190 nan 0.000 0.452 315 A N -0.580 122.129 122.820 -0.185 0.000 2.139 315 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 315 A C 2.090 179.564 177.584 -0.183 0.000 1.159 315 A CA 2.148 54.092 52.037 -0.156 0.000 0.662 315 A CB -0.511 18.408 19.000 -0.134 0.000 0.796 315 A HN 0.644 nan 8.150 nan 0.000 0.463 316 D N -0.872 119.385 120.400 -0.239 0.000 2.323 316 D HA 0.049 4.689 4.640 -0.000 0.000 0.218 316 D C 1.788 177.980 176.300 -0.181 0.000 0.973 316 D CA 0.343 54.162 54.000 -0.302 0.000 0.890 316 D CB 0.063 40.496 40.800 -0.612 0.000 1.011 316 D HN 0.442 nan 8.370 nan 0.000 0.499 317 I N 1.293 121.792 120.570 -0.117 0.000 2.454 317 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 317 I C 2.578 178.658 176.117 -0.062 0.000 1.156 317 I CA 0.424 61.697 61.300 -0.046 0.000 1.433 317 I CB -0.119 37.874 38.000 -0.011 0.000 1.082 317 I HN 0.118 nan 8.210 nan 0.000 0.432 318 M N 0.011 119.558 119.600 -0.087 0.000 2.149 318 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 318 M C 1.211 177.468 176.300 -0.070 0.000 1.064 318 M CA 1.486 56.740 55.300 -0.076 0.000 1.102 318 M CB 0.124 32.673 32.600 -0.084 0.000 1.369 318 M HN 0.079 nan 8.290 nan 0.000 0.408 326 E N -0.054 120.125 120.200 -0.035 0.000 2.872 326 E HA 0.200 4.550 4.350 -0.000 0.000 0.221 326 E C 0.268 176.847 176.600 -0.036 0.000 1.119 326 E CA -0.485 55.892 56.400 -0.038 0.000 1.048 326 E CB 0.478 30.156 29.700 -0.036 0.000 2.574 326 E HN -0.075 nan 8.360 nan 0.000 0.568 327 L N 3.201 124.407 121.223 -0.029 0.000 2.685 327 L HA -0.189 4.151 4.340 -0.000 0.000 0.305 327 L C 1.576 178.438 176.870 -0.013 0.000 1.258 327 L CA 0.784 55.612 54.840 -0.021 0.000 0.876 327 L CB -0.021 42.028 42.059 -0.017 0.000 1.124 327 L HN 0.497 nan 8.230 nan 0.000 0.507 328 K N 3.143 123.540 120.400 -0.005 0.000 2.037 328 K HA -0.324 3.996 4.320 -0.000 0.000 0.229 328 K C 1.672 178.291 176.600 0.031 0.000 1.040 328 K CA 2.809 59.104 56.287 0.013 0.000 0.981 328 K CB -0.606 31.920 32.500 0.042 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.160 117.084 121.223 0.036 0.000 4.252 329 L HA -0.437 3.903 4.340 -0.000 0.000 0.370 329 L C 0.894 177.816 176.870 0.086 0.000 0.743 329 L CA 3.294 58.166 54.840 0.053 0.000 2.767 329 L CB -1.031 41.064 42.059 0.061 0.000 0.809 329 L HN 0.353 nan 8.230 nan 0.000 0.696 330 R N -1.460 119.101 120.500 0.102 0.000 1.384 330 R HA -0.317 4.023 4.340 -0.000 0.000 0.053 330 R C 1.621 178.026 176.300 0.175 0.000 0.951 330 R CA 2.429 58.612 56.100 0.138 0.000 1.970 330 R CB -2.167 28.204 30.300 0.118 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.049 121.554 120.400 0.176 0.000 2.206 331 K HA -0.171 4.149 4.320 -0.000 0.000 0.211 331 K C 2.038 178.798 176.600 0.265 0.000 1.047 331 K CA 2.431 58.861 56.287 0.240 0.000 0.933 331 K CB -0.718 31.931 32.500 0.248 0.000 0.721 331 K HN 0.577 nan 8.250 nan 0.000 0.471 332 A N 0.520 123.491 122.820 0.252 0.000 1.896 332 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 332 A C 2.182 179.981 177.584 0.359 0.000 1.206 332 A CA 2.211 54.443 52.037 0.325 0.000 0.647 332 A CB -0.819 18.380 19.000 0.333 0.000 0.828 332 A HN 0.267 nan 8.150 nan 0.000 0.455 333 L N -3.107 118.226 121.223 0.183 0.000 2.068 333 L HA -0.093 4.247 4.340 -0.000 0.000 0.204 333 L C 2.568 179.544 176.870 0.177 0.000 1.076 333 L CA 1.428 56.309 54.840 0.070 0.000 0.753 333 L CB -0.746 41.205 42.059 -0.179 0.000 0.910 333 L HN 0.529 nan 8.230 nan 0.000 0.439 334 Y N 1.482 121.852 120.300 0.117 0.000 2.241 334 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 334 Y C 1.908 177.860 175.900 0.086 0.000 1.166 334 Y CA 1.531 59.702 58.100 0.118 0.000 1.203 334 Y CB -0.191 38.338 38.460 0.115 0.000 0.977 334 Y HN 0.231 nan 8.280 nan 0.000 0.529 335 N N 0.267 119.043 118.700 0.126 0.000 2.295 335 N HA 0.075 4.815 4.740 -0.000 0.000 0.221 335 N C -0.401 175.118 175.510 0.015 0.000 1.129 335 N CA 0.283 53.343 53.050 0.016 0.000 0.836 335 N CB 0.291 38.816 38.487 0.062 0.000 1.040 335 N HN 0.097 nan 8.380 nan 0.000 0.494 336 S N 0.368 116.098 115.700 0.049 0.000 2.713 336 S HA 0.378 4.848 4.470 -0.000 0.000 0.283 336 S C 0.107 174.707 174.600 0.000 0.000 1.161 336 S CA -0.606 57.652 58.200 0.098 0.000 0.999 336 S CB 1.817 65.145 63.200 0.213 0.000 1.039 336 S HN 0.126 nan 8.310 nan 0.000 0.548 337 E N 0.935 121.169 120.200 0.056 0.000 2.218 337 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 337 E C -0.931 175.816 176.600 0.245 0.000 0.879 337 E CA -0.232 56.215 56.400 0.078 0.000 0.762 337 E CB 2.075 31.923 29.700 0.246 0.000 1.166 337 E HN 0.456 nan 8.360 nan 0.000 0.415 338 M N 3.111 122.799 119.600 0.146 0.000 2.724 338 M HA 0.467 4.947 4.480 -0.000 0.000 0.310 338 M C -1.480 174.874 176.300 0.089 0.000 1.217 338 M CA -0.900 54.481 55.300 0.136 0.000 0.894 338 M CB 1.233 33.830 32.600 -0.006 0.000 1.719 338 M HN 0.464 nan 8.290 nan 0.000 0.479 339 L N 2.263 123.445 121.223 -0.068 0.000 2.625 339 L HA 0.326 4.666 4.340 -0.000 0.000 0.255 339 L C -0.568 176.160 176.870 -0.237 0.000 1.493 339 L CA 0.189 54.882 54.840 -0.245 0.000 0.796 339 L CB 0.850 42.573 42.059 -0.560 0.000 1.064 339 L HN 0.752 nan 8.230 nan 0.000 0.516 340 S N 0.734 116.343 115.700 -0.151 0.000 2.589 340 S HA 0.261 4.731 4.470 -0.000 0.000 0.306 340 S C 0.495 175.015 174.600 -0.134 0.000 1.221 340 S CA 0.084 58.202 58.200 -0.137 0.000 1.159 340 S CB -0.168 62.971 63.200 -0.103 0.000 0.990 340 S HN 0.595 nan 8.310 nan 0.000 0.514 341 S N 3.734 119.352 115.700 -0.137 0.000 2.593 341 S HA 0.768 5.238 4.470 -0.000 0.000 0.297 341 S C -1.006 173.570 174.600 -0.041 0.000 1.112 341 S CA -0.810 57.340 58.200 -0.084 0.000 1.043 341 S CB 1.837 65.032 63.200 -0.009 0.000 1.054 341 S HN 0.703 nan 8.310 nan 0.000 0.516 342 D N 0.226 120.612 120.400 -0.022 0.000 2.745 342 D HA 0.269 4.909 4.640 -0.000 0.000 0.221 342 D C -0.287 176.013 176.300 -0.001 0.000 1.237 342 D CA -0.520 53.481 54.000 0.002 0.000 0.781 342 D CB 1.873 42.714 40.800 0.069 0.000 1.575 342 D HN 0.714 nan 8.370 nan 0.000 0.482 343 V N 0.867 120.782 119.914 0.002 0.000 3.061 343 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 343 V C 0.309 176.398 176.094 -0.008 0.000 1.118 343 V CA 0.012 62.310 62.300 -0.003 0.000 1.231 343 V CB 0.543 32.364 31.823 -0.003 0.000 0.956 343 V HN 0.463 nan 8.190 nan 0.000 0.499 344 S N 1.536 117.229 115.700 -0.013 0.000 2.677 344 S HA 0.839 5.309 4.470 -0.000 0.000 0.304 344 S C -0.001 174.583 174.600 -0.027 0.000 1.108 344 S CA -0.206 57.983 58.200 -0.018 0.000 0.944 344 S CB 1.735 64.933 63.200 -0.005 0.000 1.127 344 S HN 1.489 nan 8.310 nan 0.000 0.511 345 A N 1.069 123.867 122.820 -0.037 0.000 2.354 345 A HA 0.677 4.997 4.320 -0.000 0.000 0.281 345 A C 0.283 177.845 177.584 -0.038 0.000 1.174 345 A CA -0.478 51.529 52.037 -0.050 0.000 0.828 345 A CB -0.412 18.549 19.000 -0.067 0.000 1.099 345 A HN 0.965 nan 8.150 nan 0.000 0.516 346 A N 2.416 125.214 122.820 -0.036 0.000 2.340 346 A HA 0.547 4.867 4.320 -0.000 0.000 0.268 346 A C -0.091 177.454 177.584 -0.066 0.000 1.100 346 A CA -0.486 51.532 52.037 -0.032 0.000 0.803 346 A CB -0.001 19.005 19.000 0.009 0.000 1.043 346 A HN 1.073 nan 8.150 nan 0.000 0.488 347 F N 2.257 122.019 119.950 -0.313 0.000 2.590 347 F HA 0.108 4.635 4.527 -0.000 0.000 0.389 347 F C 0.336 176.056 175.800 -0.134 0.000 1.049 347 F CA 0.525 58.331 58.000 -0.324 0.000 1.199 347 F CB 0.361 38.912 39.000 -0.748 0.000 1.058 347 F HN 0.569 nan 8.300 nan 0.000 0.556 348 D N 9.093 129.133 120.400 -0.599 0.000 2.329 348 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 348 D C -1.738 174.287 176.300 -0.459 0.000 1.088 348 D CA -2.232 51.577 54.000 -0.320 0.000 0.835 348 D CB 1.839 42.560 40.800 -0.131 0.000 1.078 348 D HN 0.298 nan 8.370 nan 0.000 0.495 349 P HA -0.075 nan 4.420 nan 0.000 0.236 349 P C 0.565 177.806 177.300 -0.098 0.000 1.172 349 P CA 0.456 63.556 63.100 0.000 0.000 0.759 349 P CB 0.627 32.409 31.700 0.136 0.000 0.843 350 N N -0.925 117.677 118.700 -0.163 0.000 2.409 350 N HA -0.023 4.717 4.740 -0.000 0.000 0.174 350 N C -0.148 174.954 175.510 -0.680 0.000 1.037 350 N CA 0.767 53.601 53.050 -0.361 0.000 0.898 350 N CB 0.086 38.381 38.487 -0.319 0.000 1.010 350 N HN 0.289 nan 8.380 nan 0.000 0.445 351 Y N 0.256 120.446 120.300 -0.183 0.000 2.628 351 Y HA 0.322 4.872 4.550 -0.000 0.000 0.354 351 Y C -1.785 173.949 175.900 -0.277 0.000 1.061 351 Y CA -1.581 56.417 58.100 -0.170 0.000 1.251 351 Y CB 1.699 40.074 38.460 -0.142 0.000 1.098 351 Y HN -0.019 nan 8.280 nan 0.000 0.626 352 P HA -0.057 nan 4.420 nan 0.000 0.220 352 P C 0.423 177.776 177.300 0.089 0.000 1.154 352 P CA 1.066 64.118 63.100 -0.079 0.000 0.830 352 P CB 0.601 32.415 31.700 0.190 0.000 0.803 353 N N 0.257 119.003 118.700 0.075 0.000 2.635 353 N HA -0.062 4.678 4.740 -0.000 0.000 0.191 353 N C 1.576 177.128 175.510 0.070 0.000 1.155 353 N CA 0.369 53.468 53.050 0.083 0.000 0.927 353 N CB -0.414 38.111 38.487 0.065 0.000 0.976 353 N HN 0.104 nan 8.380 nan 0.000 0.448 354 V N -0.211 119.733 119.914 0.051 0.000 3.506 354 V HA 0.194 4.314 4.120 -0.000 0.000 0.263 354 V C 0.620 176.740 176.094 0.043 0.000 1.203 354 V CA 0.592 62.910 62.300 0.030 0.000 1.133 354 V CB 0.087 31.906 31.823 -0.006 0.000 0.802 354 V HN 0.112 nan 8.190 nan 0.000 0.459 355 M N -0.723 118.931 119.600 0.091 0.000 2.716 355 M HA 0.402 4.882 4.480 -0.000 0.000 0.307 355 M C 0.517 176.927 176.300 0.183 0.000 1.223 355 M CA -0.344 55.041 55.300 0.142 0.000 0.871 355 M CB 1.917 34.632 32.600 0.191 0.000 1.739 355 M HN -0.196 nan 8.290 nan 0.000 0.475 356 E N 1.027 121.313 120.200 0.144 0.000 2.463 356 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 356 E C 0.318 176.981 176.600 0.104 0.000 1.083 356 E CA 0.383 56.851 56.400 0.113 0.000 0.872 356 E CB 0.212 29.963 29.700 0.086 0.000 0.966 356 E HN 0.644 nan 8.360 nan 0.000 0.491 357 K N -0.051 120.434 120.400 0.142 0.000 11.088 357 K HA -0.281 4.039 4.320 -0.000 0.000 0.518 357 K C 0.065 176.706 176.600 0.069 0.000 0.411 357 K CA 2.149 58.446 56.287 0.016 0.000 1.873 357 K CB -0.937 31.550 32.500 -0.021 0.000 0.794 357 K HN 0.128 nan 8.250 nan 0.000 1.246 358 R N 1.176 121.686 120.500 0.017 0.000 2.694 358 R HA 0.206 4.546 4.340 -0.000 0.000 0.268 358 R C 0.098 176.421 176.300 0.038 0.000 1.061 358 R CA 0.636 56.727 56.100 -0.015 0.000 1.133 358 R CB 0.091 30.355 30.300 -0.060 0.000 1.020 358 R HN 0.594 nan 8.270 nan 0.000 0.475 359 N N -0.069 118.648 118.700 0.029 0.000 2.776 359 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 359 N C -1.355 174.213 175.510 0.098 0.000 1.111 359 N CA 1.120 54.211 53.050 0.068 0.000 0.711 359 N CB -0.769 37.758 38.487 0.066 0.000 1.065 359 N HN 0.448 nan 8.380 nan 0.000 0.556 360 S N -0.493 115.292 115.700 0.141 0.000 2.541 360 S HA 0.700 5.170 4.470 -0.000 0.000 0.280 360 S C -0.005 174.671 174.600 0.126 0.000 1.112 360 S CA -0.476 57.785 58.200 0.103 0.000 0.925 360 S CB 2.508 65.750 63.200 0.071 0.000 1.067 360 S HN 0.437 nan 8.310 nan 0.000 0.479 361 A N 2.036 124.893 122.820 0.062 0.000 2.388 361 A HA 0.643 4.963 4.320 -0.000 0.000 0.257 361 A C -1.286 176.289 177.584 -0.014 0.000 1.095 361 A CA 0.102 52.208 52.037 0.115 0.000 0.791 361 A CB -0.114 18.938 19.000 0.087 0.000 1.029 361 A HN 0.692 nan 8.150 nan 0.000 0.489 362 Y N 0.615 120.987 120.300 0.119 0.000 2.429 362 Y HA 0.398 4.948 4.550 -0.000 0.000 0.342 362 Y C 0.257 176.233 175.900 0.126 0.000 1.004 362 Y CA -0.670 57.508 58.100 0.129 0.000 1.075 362 Y CB 1.786 40.296 38.460 0.083 0.000 1.214 362 Y HN 0.589 nan 8.280 nan 0.000 0.455 363 L N 3.145 124.526 121.223 0.262 0.000 2.742 363 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 363 L C 0.939 177.965 176.870 0.259 0.000 1.141 363 L CA 1.324 56.298 54.840 0.224 0.000 0.987 363 L CB -0.521 41.664 42.059 0.211 0.000 1.319 363 L HN 1.062 nan 8.230 nan 0.000 0.478 364 G N 2.603 111.533 108.800 0.215 0.000 2.184 364 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.206 364 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.206 364 G C 0.690 175.653 174.900 0.106 0.000 0.995 364 G CA -0.222 45.003 45.100 0.209 0.000 0.651 364 G HN 0.575 nan 8.290 nan 0.000 0.511 365 K N 0.930 121.395 120.400 0.107 0.000 2.577 365 K HA 0.470 4.790 4.320 -0.000 0.000 0.210 365 K C 1.292 177.878 176.600 -0.023 0.000 1.048 365 K CA 0.466 56.776 56.287 0.039 0.000 1.188 365 K CB 0.302 32.860 32.500 0.097 0.000 0.910 365 K HN 1.347 nan 8.250 nan 0.000 0.483 366 G N 1.685 110.466 108.800 -0.031 0.000 2.582 366 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 366 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 366 G C -0.631 174.285 174.900 0.026 0.000 1.311 366 G CA -0.806 44.273 45.100 -0.035 0.000 0.915 366 G HN 0.243 nan 8.290 nan 0.000 0.528 367 I N 0.096 120.704 120.570 0.064 0.000 2.638 367 I HA 0.480 4.650 4.170 -0.000 0.000 0.286 367 I C 0.746 176.977 176.117 0.190 0.000 1.088 367 I CA -0.766 60.575 61.300 0.068 0.000 1.397 367 I CB 0.825 38.848 38.000 0.039 0.000 1.414 367 I HN 0.478 nan 8.210 nan 0.000 0.566 368 V N 7.373 127.340 119.914 0.088 0.000 2.539 368 V HA 0.344 4.464 4.120 -0.000 0.000 0.292 368 V C -0.545 175.562 176.094 0.021 0.000 1.045 368 V CA -0.337 62.045 62.300 0.137 0.000 0.945 368 V CB 1.308 33.172 31.823 0.068 0.000 0.993 368 V HN 0.435 nan 8.190 nan 0.000 0.464 369 F N 2.788 122.786 119.950 0.080 0.000 2.507 369 F HA 0.536 5.063 4.527 -0.000 0.000 0.325 369 F C 0.314 176.117 175.800 0.005 0.000 1.116 369 F CA -0.662 57.354 58.000 0.026 0.000 0.930 369 F CB 1.950 40.953 39.000 0.004 0.000 1.146 369 F HN 0.403 nan 8.300 nan 0.000 0.447 370 N N 4.018 122.758 118.700 0.066 0.000 2.573 370 N HA 0.140 4.880 4.740 -0.000 0.000 0.262 370 N C 0.685 176.180 175.510 -0.025 0.000 1.029 370 N CA -0.418 52.619 53.050 -0.022 0.000 0.882 370 N CB 2.127 40.581 38.487 -0.054 0.000 1.204 370 N HN 0.677 nan 8.380 nan 0.000 0.519 371 K N 2.018 122.377 120.400 -0.069 0.000 2.032 371 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 371 K C -0.115 176.532 176.600 0.079 0.000 1.048 371 K CA 1.643 57.946 56.287 0.027 0.000 0.927 371 K CB 0.133 32.678 32.500 0.075 0.000 0.712 371 K HN 0.613 nan 8.250 nan 0.000 0.441 372 Y N -2.086 118.259 120.300 0.076 0.000 2.609 372 Y HA 0.533 5.083 4.550 0.000 0.000 0.342 372 Y C -1.251 174.679 175.900 0.050 0.000 1.058 372 Y CA -1.072 57.061 58.100 0.056 0.000 1.055 372 Y CB 1.787 40.273 38.460 0.044 0.000 1.292 372 Y HN -0.062 nan 8.280 nan 0.000 0.476 373 T N -0.766 113.927 114.554 0.232 0.000 3.424 373 T HA 0.608 4.958 4.350 -0.000 0.000 0.293 373 T C -0.352 174.423 174.700 0.127 0.000 0.788 373 T CA -0.174 62.012 62.100 0.142 0.000 1.337 373 T CB 0.114 69.017 68.868 0.058 0.000 0.948 373 T HN 1.343 nan 8.240 nan 0.000 0.534 374 G N 1.242 110.126 108.800 0.140 0.000 3.302 374 G HA2 0.819 4.779 3.960 -0.000 0.000 0.170 374 G HA3 0.819 4.779 3.960 -0.000 0.000 0.170 374 G C -0.408 174.521 174.900 0.048 0.000 1.119 374 G CA -0.378 44.763 45.100 0.067 0.000 0.826 374 G HN 0.584 nan 8.290 nan 0.000 0.646 375 S N -1.136 114.577 115.700 0.022 0.000 4.333 375 S HA 0.375 4.845 4.470 -0.000 0.000 0.203 375 S C 0.088 174.692 174.600 0.005 0.000 1.107 375 S CA -0.695 57.513 58.200 0.013 0.000 1.753 375 S CB 0.189 63.388 63.200 -0.002 0.000 1.009 375 S HN 0.246 nan 8.310 nan 0.000 0.779 376 R N 2.321 122.817 120.500 -0.006 0.000 2.808 376 R HA 0.255 4.595 4.340 -0.000 0.000 0.248 376 R C 0.504 176.790 176.300 -0.024 0.000 1.539 376 R CA 0.713 56.806 56.100 -0.011 0.000 1.071 376 R CB -1.168 29.125 30.300 -0.013 0.000 1.172 376 R HN 0.950 nan 8.270 nan 0.000 0.579 377 G N 2.027 110.809 108.800 -0.030 0.000 2.255 377 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.239 377 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.239 377 G C 0.261 175.113 174.900 -0.080 0.000 1.083 377 G CA 0.041 45.106 45.100 -0.058 0.000 0.826 377 G HN 0.674 nan 8.290 nan 0.000 0.493 378 K N -1.875 118.483 120.400 -0.070 0.000 3.274 378 K HA -0.219 4.101 4.320 -0.000 0.000 0.300 378 K C 0.870 177.447 176.600 -0.039 0.000 1.230 378 K CA 0.976 57.226 56.287 -0.062 0.000 0.884 378 K CB -1.645 30.749 32.500 -0.177 0.000 1.242 378 K HN 1.238 nan 8.250 nan 0.000 0.467 379 S N 0.518 116.195 115.700 -0.039 0.000 2.537 379 S HA 0.342 4.812 4.470 -0.000 0.000 0.286 379 S C 0.993 175.556 174.600 -0.062 0.000 1.299 379 S CA 0.829 58.998 58.200 -0.051 0.000 1.067 379 S CB 0.603 63.776 63.200 -0.045 0.000 0.864 379 S HN 0.762 nan 8.310 nan 0.000 0.494 380 G N 3.478 112.214 108.800 -0.105 0.000 2.387 380 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.270 380 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.270 380 G C 0.161 174.963 174.900 -0.164 0.000 0.957 380 G CA 0.063 45.056 45.100 -0.178 0.000 1.352 380 G HN 2.104 nan 8.290 nan 0.000 0.457 381 C N 0.102 119.308 119.300 -0.157 0.000 3.224 381 C HA 0.701 5.161 4.460 -0.000 0.000 0.348 381 C C -0.133 174.872 174.990 0.025 0.000 1.242 381 C CA -1.156 57.846 59.018 -0.027 0.000 1.180 381 C CB 1.438 29.210 27.740 0.054 0.000 1.458 381 C HN 1.041 nan 8.230 nan 0.000 0.485 382 N N 0.971 119.747 118.700 0.126 0.000 2.514 382 N HA 0.340 5.080 4.740 -0.000 0.000 0.277 382 N C -1.351 174.232 175.510 0.122 0.000 1.126 382 N CA 0.416 53.542 53.050 0.127 0.000 0.978 382 N CB 1.345 39.922 38.487 0.151 0.000 1.106 382 N HN 0.893 nan 8.380 nan 0.000 0.461 383 D N 1.934 122.400 120.400 0.109 0.000 2.453 383 D HA 0.387 5.027 4.640 -0.000 0.000 0.238 383 D C -0.541 175.833 176.300 0.124 0.000 1.088 383 D CA -0.427 53.657 54.000 0.139 0.000 0.854 383 D CB 1.081 41.950 40.800 0.115 0.000 1.076 383 D HN 0.616 nan 8.370 nan 0.000 0.533 384 A N 4.068 126.974 122.820 0.143 0.000 2.498 384 A HA 0.184 4.504 4.320 -0.000 0.000 0.239 384 A C 0.417 178.090 177.584 0.149 0.000 1.068 384 A CA -0.250 51.881 52.037 0.156 0.000 0.766 384 A CB 0.160 19.280 19.000 0.199 0.000 1.003 384 A HN 0.652 nan 8.150 nan 0.000 0.497 385 N N 3.702 122.491 118.700 0.148 0.000 2.520 385 N HA 0.165 4.905 4.740 -0.000 0.000 0.273 385 N C -1.657 173.936 175.510 0.138 0.000 1.155 385 N CA -1.382 51.743 53.050 0.125 0.000 0.967 385 N CB 0.945 39.491 38.487 0.098 0.000 1.092 385 N HN 0.434 nan 8.380 nan 0.000 0.457 386 P HA -0.194 nan 4.420 nan 0.000 0.215 386 P C 0.942 178.273 177.300 0.052 0.000 1.157 386 P CA 1.547 64.685 63.100 0.063 0.000 0.868 386 P CB 0.317 32.049 31.700 0.053 0.000 0.788 387 E N -0.257 119.985 120.200 0.070 0.000 2.097 387 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 387 E C 2.215 178.874 176.600 0.099 0.000 1.000 387 E CA 1.322 57.763 56.400 0.067 0.000 0.804 387 E CB -1.678 28.065 29.700 0.071 0.000 0.740 387 E HN 0.313 nan 8.360 nan 0.000 0.454 388 Y N 1.789 122.088 120.300 -0.001 0.000 2.220 388 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 388 Y C 2.311 178.201 175.900 -0.017 0.000 1.129 388 Y CA 0.833 58.937 58.100 0.006 0.000 1.161 388 Y CB -0.274 38.201 38.460 0.024 0.000 0.997 388 Y HN -0.102 nan 8.280 nan 0.000 0.522 389 I N 0.041 120.560 120.570 -0.084 0.000 2.127 389 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 389 I C 2.698 178.619 176.117 -0.325 0.000 1.075 389 I CA 1.342 62.494 61.300 -0.247 0.000 1.334 389 I CB -0.941 36.986 38.000 -0.122 0.000 1.040 389 I HN 0.288 nan 8.210 nan 0.000 0.405 390 A N 0.465 123.172 122.820 -0.189 0.000 1.892 390 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 390 A C 2.257 179.717 177.584 -0.205 0.000 1.188 390 A CA 1.831 53.764 52.037 -0.174 0.000 0.631 390 A CB -0.574 18.378 19.000 -0.081 0.000 0.822 390 A HN 0.382 nan 8.150 nan 0.000 0.447 391 E N -0.051 120.043 120.200 -0.176 0.000 2.038 391 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 391 E C 2.088 178.550 176.600 -0.230 0.000 1.000 391 E CA 1.315 57.622 56.400 -0.154 0.000 0.803 391 E CB -0.537 29.113 29.700 -0.084 0.000 0.750 391 E HN 0.695 nan 8.360 nan 0.000 0.448 392 L N 0.359 121.356 121.223 -0.378 0.000 2.079 392 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 392 L C 2.703 179.274 176.870 -0.498 0.000 1.081 392 L CA 1.263 55.859 54.840 -0.407 0.000 0.752 392 L CB -0.386 41.349 42.059 -0.540 0.000 0.896 392 L HN 0.073 nan 8.230 nan 0.000 0.433 393 R N -0.362 119.782 120.500 -0.594 0.000 2.088 393 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 393 R C 2.452 178.567 176.300 -0.309 0.000 1.136 393 R CA 1.685 57.409 56.100 -0.627 0.000 0.926 393 R CB -0.491 29.523 30.300 -0.476 0.000 0.837 393 R HN 0.247 nan 8.270 nan 0.000 0.429 394 R N 1.028 121.409 120.500 -0.198 0.000 2.112 394 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 394 R C 2.251 178.501 176.300 -0.083 0.000 1.137 394 R CA 2.040 58.079 56.100 -0.103 0.000 0.944 394 R CB -0.453 29.800 30.300 -0.078 0.000 0.857 394 R HN 0.232 nan 8.270 nan 0.000 0.435 395 I N 0.832 121.344 120.570 -0.096 0.000 2.127 395 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 395 I C 1.896 177.990 176.117 -0.039 0.000 1.075 395 I CA 1.225 62.498 61.300 -0.045 0.000 1.334 395 I CB -0.244 37.753 38.000 -0.005 0.000 1.040 395 I HN 0.215 nan 8.210 nan 0.000 0.405 396 L N 0.315 121.479 121.223 -0.099 0.000 2.737 396 L HA -0.025 4.315 4.340 -0.000 0.000 0.246 396 L C 1.699 178.579 176.870 0.018 0.000 1.153 396 L CA 0.157 54.963 54.840 -0.057 0.000 0.920 396 L CB -0.423 41.534 42.059 -0.169 0.000 1.090 396 L HN 0.178 nan 8.230 nan 0.000 0.430 397 S N -1.337 114.366 115.700 0.004 0.000 2.691 397 S HA -0.003 4.467 4.470 -0.000 0.000 0.241 397 S C 1.868 176.482 174.600 0.024 0.000 1.077 397 S CA -0.228 57.996 58.200 0.041 0.000 0.900 397 S CB 0.269 63.487 63.200 0.029 0.000 0.805 397 S HN 0.266 nan 8.310 nan 0.000 0.529 398 K N 1.954 122.359 120.400 0.009 0.000 1.969 398 K HA -0.089 4.231 4.320 -0.000 0.000 0.216 398 K C 1.001 177.611 176.600 0.017 0.000 1.048 398 K CA 1.479 57.772 56.287 0.010 0.000 0.948 398 K CB -0.366 32.137 32.500 0.004 0.000 0.726 398 K HN 0.160 nan 8.250 nan 0.000 0.442 399 E N 1.600 121.811 120.200 0.018 0.000 2.505 399 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 399 E C 0.867 177.481 176.600 0.023 0.000 1.111 399 E CA 0.328 56.741 56.400 0.021 0.000 0.887 399 E CB -0.203 29.510 29.700 0.023 0.000 0.913 399 E HN 0.437 nan 8.360 nan 0.000 0.517 400 S N -0.819 114.897 115.700 0.028 0.000 3.973 400 S HA -0.306 4.164 4.470 -0.000 0.000 0.627 400 S C -0.128 174.496 174.600 0.041 0.000 2.126 400 S CA 0.825 59.044 58.200 0.032 0.000 4.069 400 S CB -0.877 62.340 63.200 0.028 0.000 0.220 400 S HN 0.388 nan 8.310 nan 0.000 0.739 401 V N 0.601 120.526 119.914 0.019 0.000 3.401 401 V HA -0.123 3.997 4.120 -0.000 0.000 0.488 401 V C -0.229 175.894 176.094 0.049 0.000 0.682 401 V CA 0.782 63.089 62.300 0.011 0.000 2.033 401 V CB -1.574 30.260 31.823 0.019 0.000 2.477 401 V HN 0.954 nan 8.190 nan 0.000 0.503 402 N N 5.846 124.526 118.700 -0.033 0.000 2.499 402 N HA 0.745 5.485 4.740 -0.000 0.000 0.281 402 N C -0.342 175.178 175.510 0.016 0.000 1.098 402 N CA -0.311 52.677 53.050 -0.103 0.000 0.979 402 N CB 0.879 39.245 38.487 -0.202 0.000 1.121 402 N HN 0.800 nan 8.380 nan 0.000 0.466 403 W N 0.909 122.123 121.300 -0.144 0.000 3.031 403 W HA 0.543 5.203 4.660 -0.000 0.000 0.337 403 W C -1.292 175.117 176.519 -0.183 0.000 1.187 403 W CA -0.960 56.336 57.345 -0.082 0.000 1.166 403 W CB 0.692 30.107 29.460 -0.076 0.000 1.437 403 W HN 0.506 nan 8.180 nan 0.000 0.551 404 Q N 0.866 120.768 119.800 0.170 0.000 2.377 404 Q HA 0.527 4.867 4.340 -0.000 0.000 0.279 404 Q C -1.691 174.543 176.000 0.390 0.000 1.049 404 Q CA -0.681 55.156 55.803 0.057 0.000 0.825 404 Q CB 2.614 31.452 28.738 0.167 0.000 1.401 404 Q HN 0.381 nan 8.270 nan 0.000 0.404 405 T N 0.393 115.222 114.554 0.457 0.000 2.867 405 T HA 0.810 5.160 4.350 -0.000 0.000 0.282 405 T C -1.027 173.834 174.700 0.268 0.000 1.000 405 T CA 0.087 62.419 62.100 0.386 0.000 1.042 405 T CB 1.140 70.231 68.868 0.372 0.000 0.973 405 T HN 0.737 nan 8.240 nan 0.000 0.465 406 A N 3.530 126.448 122.820 0.162 0.000 2.532 406 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 406 A C -0.942 176.646 177.584 0.007 0.000 1.143 406 A CA -0.748 51.347 52.037 0.097 0.000 0.728 406 A CB 1.669 20.725 19.000 0.094 0.000 1.317 406 A HN 0.798 nan 8.150 nan 0.000 0.414 407 E N -0.191 120.014 120.200 0.009 0.000 2.314 407 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 407 E C -1.854 174.758 176.600 0.020 0.000 0.884 407 E CA -0.773 55.617 56.400 -0.018 0.000 0.753 407 E CB 1.876 31.591 29.700 0.025 0.000 1.213 407 E HN 0.530 nan 8.360 nan 0.000 0.432 408 L N 4.267 125.502 121.223 0.020 0.000 2.404 408 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 408 L C 0.078 176.965 176.870 0.028 0.000 1.184 408 L CA 1.154 56.004 54.840 0.017 0.000 1.013 408 L CB -0.143 41.919 42.059 0.006 0.000 1.318 408 L HN 0.689 nan 8.230 nan 0.000 0.435 409 G N 3.738 112.557 108.800 0.032 0.000 2.750 409 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 409 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 409 G C -0.416 174.518 174.900 0.057 0.000 1.395 409 G CA -0.228 44.895 45.100 0.037 0.000 0.918 409 G HN 0.958 nan 8.290 nan 0.000 0.594 410 K N 1.953 122.389 120.400 0.060 0.000 2.320 410 K HA 0.375 4.695 4.320 -0.000 0.000 0.273 410 K C 1.684 178.318 176.600 0.057 0.000 1.146 410 K CA -0.200 56.125 56.287 0.064 0.000 1.144 410 K CB 0.343 32.879 32.500 0.061 0.000 0.878 410 K HN 1.299 nan 8.250 nan 0.000 0.458 411 V N 1.810 121.766 119.914 0.070 0.000 0.689 411 V HA -0.450 3.670 4.120 -0.000 0.000 0.092 411 V C 1.012 177.133 176.094 0.045 0.000 0.824 411 V CA 2.121 64.459 62.300 0.063 0.000 3.107 411 V CB -0.841 31.011 31.823 0.048 0.000 0.218 411 V HN 0.984 nan 8.190 nan 0.000 0.142 412 D N 0.637 121.055 120.400 0.031 0.000 2.924 412 D HA 0.026 4.666 4.640 -0.000 0.000 0.239 412 D C 1.235 177.546 176.300 0.018 0.000 1.198 412 D CA 0.380 54.393 54.000 0.021 0.000 0.958 412 D CB 0.378 41.186 40.800 0.014 0.000 1.169 412 D HN 0.448 nan 8.370 nan 0.000 0.438 413 Q N -0.248 119.564 119.800 0.021 0.000 2.304 413 Q HA 0.198 4.538 4.340 -0.000 0.000 0.199 413 Q C 1.101 177.103 176.000 0.003 0.000 0.997 413 Q CA 0.267 56.077 55.803 0.012 0.000 0.846 413 Q CB -0.380 28.367 28.738 0.015 0.000 1.004 413 Q HN 0.269 nan 8.270 nan 0.000 0.555 414 G N -0.497 108.303 108.800 -0.000 0.000 2.511 414 G HA2 0.526 4.486 3.960 -0.000 0.000 0.316 414 G HA3 0.526 4.486 3.960 -0.000 0.000 0.316 414 G C -0.373 174.526 174.900 -0.001 0.000 1.210 414 G CA 0.081 45.175 45.100 -0.011 0.000 0.969 414 G HN 0.294 nan 8.290 nan 0.000 0.492 415 G N -1.866 106.930 108.800 -0.007 0.000 2.461 415 G HA2 0.706 4.666 3.960 -0.000 0.000 0.329 415 G HA3 0.706 4.666 3.960 -0.000 0.000 0.329 415 G C -0.230 174.671 174.900 0.001 0.000 1.170 415 G CA -0.033 45.067 45.100 0.000 0.000 0.935 415 G HN 1.068 nan 8.290 nan 0.000 0.492 416 G N -2.319 106.489 108.800 0.013 0.000 2.695 416 G HA2 0.753 4.713 3.960 -0.000 0.000 0.290 416 G HA3 0.753 4.713 3.960 -0.000 0.000 0.290 416 G C -0.606 174.311 174.900 0.028 0.000 1.410 416 G CA -0.236 44.875 45.100 0.019 0.000 0.844 416 G HN 1.672 nan 8.290 nan 0.000 0.478 417 G N -0.081 108.745 108.800 0.043 0.000 2.213 417 G HA2 0.557 4.517 3.960 -0.000 0.000 0.249 417 G HA3 0.557 4.517 3.960 -0.000 0.000 0.249 417 G C -0.344 174.611 174.900 0.092 0.000 2.618 417 G CA 0.303 45.449 45.100 0.076 0.000 0.788 417 G HN 1.246 nan 8.290 nan 0.000 0.498 418 T N -0.212 114.410 114.554 0.114 0.000 2.927 418 T HA 0.598 4.948 4.350 -0.000 0.000 0.281 418 T C 1.665 176.394 174.700 0.049 0.000 0.998 418 T CA -0.451 61.692 62.100 0.071 0.000 1.019 418 T CB 1.486 70.384 68.868 0.050 0.000 1.061 418 T HN 1.131 nan 8.240 nan 0.000 0.518 419 I N -0.840 119.696 120.570 -0.058 0.000 3.620 419 I HA 0.367 4.537 4.170 -0.000 0.000 0.305 419 I C 1.870 177.834 176.117 -0.256 0.000 1.243 419 I CA -0.299 60.868 61.300 -0.222 0.000 1.196 419 I CB -0.800 37.097 38.000 -0.170 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.960 124.707 122.820 -0.121 0.000 1.929 420 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 420 A C 2.187 179.721 177.584 -0.084 0.000 1.176 420 A CA 1.554 53.542 52.037 -0.081 0.000 0.628 420 A CB -0.875 18.126 19.000 0.002 0.000 0.816 420 A HN 0.778 nan 8.150 nan 0.000 0.444 421 Y N -0.728 119.544 120.300 -0.047 0.000 2.373 421 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 421 Y C 1.655 177.503 175.900 -0.086 0.000 1.129 421 Y CA 0.718 58.785 58.100 -0.055 0.000 1.226 421 Y CB -0.714 37.721 38.460 -0.042 0.000 1.000 421 Y HN 0.207 nan 8.280 nan 0.000 0.549 422 I N 0.416 120.476 120.570 -0.849 0.000 2.264 422 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 422 I C 2.106 178.015 176.117 -0.346 0.000 1.111 422 I CA 1.560 62.480 61.300 -0.635 0.000 1.382 422 I CB -0.272 37.353 38.000 -0.624 0.000 1.060 422 I HN 0.329 nan 8.210 nan 0.000 0.418 423 L N -0.128 120.941 121.223 -0.258 0.000 2.463 423 L HA 0.139 4.479 4.340 -0.000 0.000 0.219 423 L C 2.595 179.447 176.870 -0.031 0.000 1.088 423 L CA 0.337 55.096 54.840 -0.134 0.000 0.849 423 L CB -0.269 41.686 42.059 -0.174 0.000 1.012 423 L HN 0.129 nan 8.230 nan 0.000 0.468 424 A N -0.225 122.559 122.820 -0.060 0.000 2.172 424 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 424 A C 2.054 179.632 177.584 -0.010 0.000 1.154 424 A CA 1.153 53.183 52.037 -0.011 0.000 0.701 424 A CB -0.407 18.596 19.000 0.004 0.000 0.789 424 A HN 0.438 nan 8.150 nan 0.000 0.465 425 E N -1.310 118.826 120.200 -0.107 0.000 2.331 425 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 425 E C 1.054 177.553 176.600 -0.169 0.000 1.008 425 E CA 1.048 57.347 56.400 -0.167 0.000 0.843 425 E CB -0.170 29.349 29.700 -0.301 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.465 118.859 120.300 0.040 0.000 2.420 426 Y HA 0.120 4.670 4.550 -0.000 0.000 0.292 426 Y C 1.770 177.787 175.900 0.194 0.000 1.119 426 Y CA 0.452 58.616 58.100 0.107 0.000 1.229 426 Y CB 0.951 39.482 38.460 0.120 0.000 1.026 426 Y HN 0.207 nan 8.280 nan 0.000 0.554 427 G N -0.641 108.297 108.800 0.231 0.000 2.227 427 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.168 427 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.168 427 G C 0.230 175.026 174.900 -0.174 0.000 1.006 427 G CA -0.367 44.800 45.100 0.112 0.000 0.684 427 G HN 0.072 nan 8.290 nan 0.000 0.489 428 M N 0.467 120.029 119.600 -0.062 0.000 2.150 428 M HA 0.252 4.732 4.480 -0.000 0.000 0.278 428 M C 0.575 176.736 176.300 -0.232 0.000 1.213 428 M CA 0.637 55.853 55.300 -0.139 0.000 1.147 428 M CB 0.162 32.732 32.600 -0.050 0.000 1.371 428 M HN -0.029 nan 8.290 nan 0.000 0.444 429 Q N 1.806 121.390 119.800 -0.360 0.000 2.509 429 Q HA 0.413 4.753 4.340 -0.000 0.000 0.236 429 Q C -1.198 174.390 176.000 -0.687 0.000 1.073 429 Q CA -0.184 55.229 55.803 -0.651 0.000 0.867 429 Q CB 0.675 28.765 28.738 -1.080 0.000 1.181 429 Q HN 0.440 nan 8.270 nan 0.000 0.526 430 V N 2.768 122.513 119.914 -0.283 0.000 2.975 430 V HA 0.666 4.786 4.120 -0.000 0.000 0.318 430 V C 0.107 176.262 176.094 0.101 0.000 1.077 430 V CA -0.905 61.353 62.300 -0.071 0.000 1.000 430 V CB 2.289 34.085 31.823 -0.045 0.000 1.066 430 V HN 0.658 nan 8.190 nan 0.000 0.452 431 I N 0.099 120.751 120.570 0.137 0.000 2.828 431 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 431 I C -1.576 174.535 176.117 -0.010 0.000 1.459 431 I CA -0.417 60.965 61.300 0.136 0.000 1.015 431 I CB 2.425 40.588 38.000 0.271 0.000 1.345 431 I HN 0.585 nan 8.210 nan 0.000 0.449 432 D N 5.764 126.143 120.400 -0.035 0.000 2.277 432 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 432 D C -0.779 175.364 176.300 -0.261 0.000 1.134 432 D CA 0.128 54.064 54.000 -0.106 0.000 0.863 432 D CB 1.367 42.139 40.800 -0.047 0.000 1.143 432 D HN 0.413 nan 8.370 nan 0.000 0.458 433 C N 1.100 120.228 119.300 -0.286 0.000 2.967 433 C HA 0.977 5.437 4.460 -0.000 0.000 0.372 433 C C 0.607 175.501 174.990 -0.160 0.000 1.455 433 C CA -0.238 58.548 59.018 -0.386 0.000 1.638 433 C CB 1.480 28.975 27.740 -0.409 0.000 2.096 433 C HN 0.832 nan 8.230 nan 0.000 0.466 434 G N -0.504 108.229 108.800 -0.112 0.000 2.351 434 G HA2 0.342 4.302 3.960 -0.000 0.000 0.353 434 G HA3 0.342 4.302 3.960 -0.000 0.000 0.353 434 G C -1.568 173.303 174.900 -0.047 0.000 1.358 434 G CA -0.346 44.732 45.100 -0.036 0.000 0.995 434 G HN 0.817 nan 8.290 nan 0.000 0.611 435 V N 0.169 120.067 119.914 -0.026 0.000 2.863 435 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 435 V C 1.162 177.259 176.094 0.006 0.000 1.061 435 V CA -0.011 62.281 62.300 -0.014 0.000 1.024 435 V CB 1.509 33.328 31.823 -0.006 0.000 1.049 435 V HN 1.961 nan 8.190 nan 0.000 0.471 436 A N 3.636 126.472 122.820 0.026 0.000 2.289 436 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 436 A C -0.505 177.095 177.584 0.027 0.000 1.208 436 A CA -0.366 51.689 52.037 0.030 0.000 0.845 436 A CB 0.071 19.104 19.000 0.055 0.000 1.125 436 A HN 0.751 nan 8.150 nan 0.000 0.517 437 L N 1.457 122.684 121.223 0.006 0.000 2.335 437 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 437 L C -0.830 176.031 176.870 -0.015 0.000 1.016 437 L CA -1.089 53.751 54.840 -0.001 0.000 0.805 437 L CB 1.539 43.591 42.059 -0.011 0.000 1.311 437 L HN 0.546 nan 8.230 nan 0.000 0.456 438 L N 2.090 123.298 121.223 -0.025 0.000 2.365 438 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 438 L C -0.244 176.600 176.870 -0.043 0.000 1.000 438 L CA -0.167 54.649 54.840 -0.040 0.000 0.819 438 L CB 1.294 43.322 42.059 -0.053 0.000 1.284 438 L HN 0.830 nan 8.230 nan 0.000 0.418 442 A N 1.287 124.229 122.820 0.203 0.000 2.282 442 A HA 0.449 4.769 4.320 -0.000 0.000 0.319 442 A C -1.731 175.874 177.584 0.036 0.000 1.121 442 A CA -1.487 50.631 52.037 0.135 0.000 0.836 442 A CB 0.867 19.910 19.000 0.073 0.000 1.146 442 A HN -0.070 nan 8.150 nan 0.000 0.494 443 P HA -0.087 nan 4.420 nan 0.000 0.219 443 P C -0.648 176.352 177.300 -0.499 0.000 1.146 443 P CA 1.328 64.106 63.100 -0.538 0.000 0.808 443 P CB 0.101 31.285 31.700 -0.859 0.000 0.779 444 W N 0.089 121.346 121.300 -0.072 0.000 2.587 444 W HA 0.337 4.997 4.660 -0.000 0.000 0.324 444 W C -0.180 176.310 176.519 -0.048 0.000 1.008 444 W CA -0.554 56.771 57.345 -0.034 0.000 1.265 444 W CB 1.175 30.606 29.460 -0.048 0.000 1.328 444 W HN -0.248 nan 8.180 nan 0.000 0.432 445 E N 2.770 123.036 120.200 0.111 0.000 2.227 445 E HA 0.687 5.037 4.350 -0.000 0.000 0.268 445 E C -0.487 176.124 176.600 0.020 0.000 0.990 445 E CA -0.981 55.442 56.400 0.038 0.000 0.856 445 E CB 2.175 31.874 29.700 -0.001 0.000 1.159 445 E HN 0.269 nan 8.360 nan 0.000 0.401 446 I N 1.148 121.692 120.570 -0.043 0.000 2.603 446 I HA 0.372 4.542 4.170 -0.000 0.000 0.300 446 I C -0.422 175.693 176.117 -0.003 0.000 1.017 446 I CA -0.573 60.678 61.300 -0.082 0.000 1.098 446 I CB 1.900 39.741 38.000 -0.266 0.000 1.279 446 I HN 0.535 nan 8.210 nan 0.000 0.437 447 S N 2.143 117.875 115.700 0.054 0.000 2.579 447 S HA 0.462 4.932 4.470 -0.000 0.000 0.272 447 S C -0.843 173.849 174.600 0.154 0.000 1.141 447 S CA -0.796 57.459 58.200 0.091 0.000 0.843 447 S CB 1.845 65.096 63.200 0.085 0.000 1.122 447 S HN 0.521 nan 8.310 nan 0.000 0.468 448 S N 0.458 116.259 115.700 0.167 0.000 2.452 448 S HA 0.304 4.774 4.470 -0.000 0.000 0.284 448 S C 0.976 175.706 174.600 0.217 0.000 1.171 448 S CA -0.717 57.633 58.200 0.249 0.000 1.064 448 S CB 0.273 63.633 63.200 0.266 0.000 0.967 448 S HN 0.705 nan 8.310 nan 0.000 0.484 449 K N 3.634 124.221 120.400 0.311 0.000 2.074 449 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 449 K C 2.279 178.848 176.600 -0.052 0.000 1.048 449 K CA 1.593 58.034 56.287 0.258 0.000 0.926 449 K CB -0.434 32.359 32.500 0.489 0.000 0.713 449 K HN 0.726 nan 8.250 nan 0.000 0.444 450 A N 2.278 124.992 122.820 -0.176 0.000 1.892 450 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 450 A C 1.773 179.193 177.584 -0.273 0.000 1.188 450 A CA 2.098 53.758 52.037 -0.629 0.000 0.631 450 A CB -0.501 17.932 19.000 -0.945 0.000 0.822 450 A HN 0.230 nan 8.150 nan 0.000 0.447 451 D N 0.051 120.393 120.400 -0.098 0.000 2.097 451 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 451 D C 1.967 178.220 176.300 -0.078 0.000 0.989 451 D CA 1.389 55.355 54.000 -0.058 0.000 0.827 451 D CB -0.446 40.362 40.800 0.012 0.000 0.966 451 D HN 0.549 nan 8.370 nan 0.000 0.456 452 I N 0.461 121.010 120.570 -0.035 0.000 2.087 452 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 452 I C 2.471 178.556 176.117 -0.054 0.000 1.054 452 I CA 1.392 62.686 61.300 -0.010 0.000 1.311 452 I CB -0.565 37.480 38.000 0.077 0.000 1.024 452 I HN 0.000 nan 8.210 nan 0.000 0.402 453 Y N 1.876 122.013 120.300 -0.272 0.000 2.030 453 Y HA -0.366 4.184 4.550 -0.000 0.000 0.274 453 Y C 2.587 178.338 175.900 -0.249 0.000 1.153 453 Y CA 2.291 60.182 58.100 -0.349 0.000 1.115 453 Y CB -0.664 37.255 38.460 -0.902 0.000 0.969 453 Y HN 0.120 nan 8.280 nan 0.000 0.488 454 E N -0.498 119.534 120.200 -0.280 0.000 2.086 454 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 454 E C 2.250 178.673 176.600 -0.294 0.000 1.012 454 E CA 2.523 58.762 56.400 -0.268 0.000 0.812 454 E CB -0.668 28.962 29.700 -0.116 0.000 0.743 454 E HN 0.556 nan 8.360 nan 0.000 0.453 455 T N 0.278 114.658 114.554 -0.289 0.000 2.635 455 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 455 T C 1.775 176.074 174.700 -0.669 0.000 1.040 455 T CA 1.779 63.602 62.100 -0.461 0.000 1.156 455 T CB -0.311 68.286 68.868 -0.452 0.000 0.863 455 T HN 0.205 nan 8.240 nan 0.000 0.430 456 K N 0.873 120.993 120.400 -0.466 0.000 2.020 456 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 456 K C 2.123 178.580 176.600 -0.237 0.000 1.050 456 K CA 1.779 57.875 56.287 -0.317 0.000 0.929 456 K CB -0.212 32.208 32.500 -0.134 0.000 0.714 456 K HN 0.222 nan 8.250 nan 0.000 0.443 457 N N 0.242 118.758 118.700 -0.308 0.000 2.137 457 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 457 N C 1.866 177.312 175.510 -0.106 0.000 1.017 457 N CA 1.451 54.365 53.050 -0.225 0.000 0.859 457 N CB -0.771 37.509 38.487 -0.346 0.000 1.002 457 N HN 0.445 nan 8.380 nan 0.000 0.428 458 G N 0.131 108.845 108.800 -0.144 0.000 2.418 458 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 458 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 458 G C 1.450 176.425 174.900 0.125 0.000 1.158 458 G CA 0.440 45.524 45.100 -0.027 0.000 0.771 458 G HN 0.387 nan 8.290 nan 0.000 0.545 459 Y N 1.749 122.033 120.300 -0.028 0.000 2.109 459 Y HA -0.216 4.334 4.550 -0.000 0.000 0.285 459 Y C 3.480 179.437 175.900 0.094 0.000 1.131 459 Y CA 1.091 59.196 58.100 0.008 0.000 1.121 459 Y CB -0.286 38.165 38.460 -0.015 0.000 0.987 459 Y HN 0.352 nan 8.280 nan 0.000 0.495 460 S N 0.856 116.687 115.700 0.219 0.000 2.387 460 S HA -0.248 4.222 4.470 -0.000 0.000 0.230 460 S C 1.758 176.437 174.600 0.132 0.000 1.035 460 S CA 0.938 59.219 58.200 0.135 0.000 1.014 460 S CB -0.817 62.419 63.200 0.060 0.000 0.836 460 S HN 0.364 nan 8.310 nan 0.000 0.466 461 A N -0.292 122.605 122.820 0.129 0.000 2.281 461 A HA 0.444 4.764 4.320 -0.000 0.000 0.231 461 A C 0.847 178.559 177.584 0.213 0.000 1.317 461 A CA -0.053 52.055 52.037 0.118 0.000 0.959 461 A CB -0.996 18.049 19.000 0.075 0.000 0.900 461 A HN 0.578 nan 8.150 nan 0.000 0.497 462 F N -0.274 119.700 119.950 0.039 0.000 2.775 462 F HA 0.250 4.777 4.527 -0.000 0.000 0.313 462 F C 1.141 176.957 175.800 0.027 0.000 1.121 462 F CA -0.569 57.453 58.000 0.037 0.000 1.206 462 F CB 0.132 39.169 39.000 0.061 0.000 1.052 462 F HN 0.255 nan 8.300 nan 0.000 0.524 463 L N -0.785 120.443 121.223 0.008 0.000 2.102 463 L HA 0.189 4.529 4.340 -0.000 0.000 0.202 463 L C 0.828 177.630 176.870 -0.112 0.000 1.076 463 L CA 1.004 55.808 54.840 -0.059 0.000 0.761 463 L CB -0.633 41.425 42.059 -0.002 0.000 0.921 463 L HN 0.004 nan 8.230 nan 0.000 0.444 464 N N 1.934 120.590 118.700 -0.073 0.000 2.807 464 N HA 0.064 4.804 4.740 -0.000 0.000 0.259 464 N C -0.507 174.947 175.510 -0.093 0.000 1.149 464 N CA 0.139 53.146 53.050 -0.071 0.000 1.042 464 N CB -0.582 37.885 38.487 -0.033 0.000 1.367 464 N HN 0.525 nan 8.380 nan 0.000 0.516 465 N N 0.000 118.613 118.700 -0.145 0.000 1.763 465 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 465 N CA 0.000 52.962 53.050 -0.146 0.000 0.885 465 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667