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 1d4c_1_B DATA FIRST_RESID 3 DATA SEQUENCE EVLADFHGEM GGCDSCHVSD KGGVTNDNLT HENGQCVSCH GDLKELAAAA DATA SEQUENCE PKXXVSPHKS HLIGEIACTS CHKGHEKSVA YCDACHSFGF DMPFGGKWER DATA SEQUENCE KFVPVDADKA AQDKAIAAGV KETTDVVIIG SGGAGLAAAV SARDAGAKVI DATA SEQUENCE LLEKEPIPGG NTKLAAGGMN AAETKPQAKL GIEDKKQIMI DDTMKGGRNI DATA SEQUENCE NDPELVKVLA NNSSDSIDWL TSMGADMTDV GRMGGASVNR SHRPTGGAGV DATA SEQUENCE GAHVAQVLWD NAVKRGTDIR LNSRVVRILE DASGKVTGVL VKGEYTGYYV DATA SEQUENCE IKADAVVIAA GGFAKNNERV SKYDPKLKGF KATNHPGATG DGLDVALQAG DATA SEQUENCE AATRDLEYIQ AHPTYSPAGG VMITEAVRGN GAIVVNREGN RFMNEITTRD DATA SEQUENCE KASAAILQQK GESAYLVFDD SIRKSLKAIE GYVHLNIVKE GKTIEELAKQ DATA SEQUENCE IDVPAAELAK TVTAYNGFVK SGKDAQFERP DLPRELVVAP FYALEIAPAV DATA SEQUENCE HHTMGGLVID TKAEVKSEKT GKPITGLYAA GEVTGGVHGA NRLGGNAISD DATA SEQUENCE IVTYGRIAGA SAAKFAKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.502 176.600 -0.163 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 3 E CB 0.000 29.799 29.700 0.165 0.000 0.812 4 V N -1.463 118.177 119.914 -0.457 0.000 2.932 4 V HA 0.622 4.742 4.120 -0.000 0.000 0.307 4 V C 1.336 176.954 176.094 -0.792 0.000 1.147 4 V CA -0.825 61.214 62.300 -0.435 0.000 0.951 4 V CB 1.723 33.444 31.823 -0.170 0.000 1.031 4 V HN 0.459 nan 8.190 nan 0.000 0.426 5 L N 2.215 123.055 121.223 -0.639 0.000 2.051 5 L HA -0.220 4.120 4.340 -0.000 0.000 0.214 5 L C 2.585 179.351 176.870 -0.173 0.000 1.076 5 L CA 2.934 57.562 54.840 -0.354 0.000 0.758 5 L CB -0.339 41.694 42.059 -0.044 0.000 0.890 5 L HN 1.057 nan 8.230 nan 0.000 0.433 6 A N -0.970 121.679 122.820 -0.285 0.000 2.014 6 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 6 A C 1.737 179.295 177.584 -0.043 0.000 1.163 6 A CA 1.554 53.446 52.037 -0.243 0.000 0.652 6 A CB -0.364 18.308 19.000 -0.547 0.000 0.808 6 A HN 0.435 nan 8.150 nan 0.000 0.449 7 D N -1.071 119.289 120.400 -0.066 0.000 2.178 7 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 7 D C 1.497 177.833 176.300 0.060 0.000 0.974 7 D CA 0.896 54.895 54.000 -0.001 0.000 0.841 7 D CB -0.360 40.420 40.800 -0.033 0.000 0.953 7 D HN 0.475 nan 8.370 nan 0.000 0.478 8 F N 1.211 121.112 119.950 -0.081 0.000 2.084 8 F HA -0.170 4.357 4.527 0.000 0.000 0.296 8 F C 2.065 177.904 175.800 0.066 0.000 1.111 8 F CA 1.592 59.613 58.000 0.035 0.000 1.224 8 F CB -0.423 38.660 39.000 0.139 0.000 0.991 8 F HN -0.006 nan 8.300 nan 0.000 0.471 9 H N -0.560 118.502 119.070 -0.013 0.000 2.545 9 H HA 0.091 4.647 4.556 -0.000 0.000 0.282 9 H C 2.385 177.657 175.328 -0.093 0.000 1.020 9 H CA 0.833 56.828 56.048 -0.090 0.000 1.243 9 H CB -0.848 28.933 29.762 0.030 0.000 1.377 9 H HN 0.405 nan 8.280 nan 0.000 0.581 10 G N 0.460 109.295 108.800 0.058 0.000 2.448 10 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 10 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 10 G C 1.323 176.208 174.900 -0.025 0.000 1.135 10 G CA 0.152 45.271 45.100 0.031 0.000 0.784 10 G HN 0.303 nan 8.290 nan 0.000 0.543 11 E N 0.033 120.180 120.200 -0.088 0.000 2.515 11 E HA 0.025 4.375 4.350 -0.000 0.000 0.201 11 E C 1.560 178.078 176.600 -0.137 0.000 1.071 11 E CA 0.595 56.921 56.400 -0.122 0.000 0.880 11 E CB -0.034 29.559 29.700 -0.177 0.000 0.828 11 E HN 0.536 nan 8.360 nan 0.000 0.540 12 M N -2.055 117.468 119.600 -0.128 0.000 2.313 12 M HA 0.274 4.754 4.480 -0.000 0.000 0.400 12 M C 0.954 177.224 176.300 -0.051 0.000 0.989 12 M CA 0.221 55.457 55.300 -0.107 0.000 0.977 12 M CB 2.026 34.526 32.600 -0.167 0.000 1.808 12 M HN 0.109 nan 8.290 nan 0.000 0.613 13 G N -0.593 108.197 108.800 -0.017 0.000 4.242 13 G HA2 0.419 4.379 3.960 -0.000 0.000 0.159 13 G HA3 0.419 4.379 3.960 -0.000 0.000 0.159 13 G C 0.509 175.423 174.900 0.024 0.000 0.921 13 G CA 0.385 45.489 45.100 0.006 0.000 0.910 13 G HN 0.538 nan 8.290 nan 0.000 0.419 14 G N -0.856 107.966 108.800 0.037 0.000 3.050 14 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.234 14 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.234 14 G C 0.979 175.928 174.900 0.083 0.000 1.521 14 G CA 0.681 45.812 45.100 0.051 0.000 1.090 14 G HN 1.088 nan 8.290 nan 0.000 0.556 15 C N 0.534 119.887 119.300 0.089 0.000 2.878 15 C HA 0.335 4.795 4.460 -0.000 0.000 0.490 15 C C 2.120 177.193 174.990 0.138 0.000 1.339 15 C CA 1.176 60.280 59.018 0.143 0.000 2.353 15 C CB -0.278 27.533 27.740 0.118 0.000 3.174 15 C HN 0.705 nan 8.230 nan 0.000 0.569 16 D N 2.043 122.496 120.400 0.088 0.000 2.309 16 D HA -0.079 4.561 4.640 -0.000 0.000 0.212 16 D C 1.868 178.212 176.300 0.075 0.000 0.968 16 D CA 0.955 55.002 54.000 0.079 0.000 0.882 16 D CB -0.579 40.255 40.800 0.058 0.000 0.918 16 D HN 0.386 nan 8.370 nan 0.000 0.503 17 S N 0.212 115.947 115.700 0.059 0.000 2.365 17 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 17 S C 2.151 176.763 174.600 0.019 0.000 1.037 17 S CA 1.536 59.764 58.200 0.046 0.000 1.060 17 S CB -0.473 62.763 63.200 0.061 0.000 0.974 17 S HN 0.483 nan 8.310 nan 0.000 0.427 18 C N 0.115 119.375 119.300 -0.066 0.000 2.513 18 C HA 0.297 4.757 4.460 -0.000 0.000 0.292 18 C C 1.444 176.318 174.990 -0.194 0.000 1.359 18 C CA -0.688 58.221 59.018 -0.182 0.000 1.778 18 C CB -1.080 26.433 27.740 -0.378 0.000 2.180 18 C HN 0.546 nan 8.230 nan 0.000 0.509 19 H N 0.255 119.365 119.070 0.066 0.000 2.408 19 H HA 0.203 4.759 4.556 -0.000 0.000 0.352 19 H C 1.281 176.533 175.328 -0.126 0.000 1.607 19 H CA 0.136 56.178 56.048 -0.010 0.000 1.445 19 H CB 0.522 30.268 29.762 -0.027 0.000 1.664 19 H HN -0.047 nan 8.280 nan 0.000 0.605 20 V N -0.134 119.665 119.914 -0.191 0.000 2.374 20 V HA -0.093 4.027 4.120 -0.000 0.000 0.241 20 V C 1.398 177.432 176.094 -0.099 0.000 1.034 20 V CA 1.227 63.306 62.300 -0.369 0.000 1.037 20 V CB -0.075 31.497 31.823 -0.419 0.000 0.682 20 V HN 0.657 nan 8.190 nan 0.000 0.463 21 S N 0.776 116.445 115.700 -0.051 0.000 2.632 21 S HA 0.043 4.513 4.470 -0.000 0.000 0.271 21 S C 0.971 175.580 174.600 0.014 0.000 1.260 21 S CA -0.123 58.064 58.200 -0.022 0.000 1.010 21 S CB 0.936 64.114 63.200 -0.038 0.000 0.965 21 S HN 0.629 nan 8.310 nan 0.000 0.534 22 D N 1.955 122.361 120.400 0.010 0.000 2.363 22 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 22 D C 1.655 177.961 176.300 0.010 0.000 0.994 22 D CA 0.738 54.752 54.000 0.022 0.000 0.890 22 D CB -0.327 40.484 40.800 0.018 0.000 0.906 22 D HN 0.588 nan 8.370 nan 0.000 0.530 23 K N 1.357 121.749 120.400 -0.013 0.000 2.228 23 K HA 0.309 4.629 4.320 -0.000 0.000 0.202 23 K C 1.333 177.895 176.600 -0.063 0.000 1.051 23 K CA 1.015 57.282 56.287 -0.033 0.000 0.960 23 K CB -0.642 31.832 32.500 -0.042 0.000 0.743 23 K HN 0.599 nan 8.250 nan 0.000 0.458 24 G N -2.451 106.299 108.800 -0.083 0.000 2.592 24 G HA2 0.467 4.427 3.960 -0.000 0.000 0.684 24 G HA3 0.467 4.427 3.960 -0.000 0.000 0.684 24 G C 0.517 175.178 174.900 -0.397 0.000 1.291 24 G CA -0.080 44.880 45.100 -0.233 0.000 0.891 24 G HN 2.005 nan 8.290 nan 0.000 0.544 25 G N -2.574 105.747 108.800 -0.798 0.000 2.617 25 G HA2 0.527 4.487 3.960 -0.000 0.000 0.686 25 G HA3 0.527 4.487 3.960 -0.000 0.000 0.686 25 G C 0.167 174.873 174.900 -0.323 0.000 1.214 25 G CA 0.606 45.422 45.100 -0.473 0.000 0.796 25 G HN 2.498 nan 8.290 nan 0.000 0.654 26 V N -1.059 118.786 119.914 -0.115 0.000 2.973 26 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 26 V C 1.239 177.343 176.094 0.017 0.000 1.066 26 V CA 1.005 63.322 62.300 0.030 0.000 1.021 26 V CB 1.782 33.613 31.823 0.013 0.000 1.076 26 V HN 2.206 nan 8.190 nan 0.000 0.462 27 T N -0.669 113.904 114.554 0.032 0.000 2.975 27 T HA 0.305 4.655 4.350 -0.000 0.000 0.257 27 T C 0.392 175.111 174.700 0.031 0.000 1.003 27 T CA 0.414 62.522 62.100 0.013 0.000 0.932 27 T CB -0.881 67.985 68.868 -0.005 0.000 1.087 27 T HN 1.137 nan 8.240 nan 0.000 0.512 28 N N -0.646 118.094 118.700 0.067 0.000 2.825 28 N HA 0.252 4.992 4.740 -0.000 0.000 0.253 28 N C -0.902 174.704 175.510 0.160 0.000 1.426 28 N CA -0.744 52.356 53.050 0.083 0.000 0.851 28 N CB 1.200 39.719 38.487 0.054 0.000 1.470 28 N HN -0.214 nan 8.380 nan 0.000 0.517 29 D N -0.201 120.307 120.400 0.181 0.000 2.347 29 D HA -0.040 4.600 4.640 -0.000 0.000 0.215 29 D C 0.350 176.800 176.300 0.251 0.000 0.976 29 D CA 0.547 54.711 54.000 0.274 0.000 0.884 29 D CB -0.083 40.844 40.800 0.211 0.000 0.915 29 D HN 0.417 nan 8.370 nan 0.000 0.526 30 N N 0.695 119.500 118.700 0.174 0.000 2.446 30 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 30 N C 0.716 176.299 175.510 0.122 0.000 1.054 30 N CA 0.033 53.171 53.050 0.146 0.000 0.905 30 N CB 0.057 38.617 38.487 0.122 0.000 0.973 30 N HN -0.009 nan 8.380 nan 0.000 0.448 31 L N 1.076 122.365 121.223 0.111 0.000 3.678 31 L HA -0.255 4.085 4.340 -0.000 0.000 0.425 31 L C 1.198 178.110 176.870 0.070 0.000 1.240 31 L CA 0.514 55.392 54.840 0.063 0.000 0.876 31 L CB -2.549 39.516 42.059 0.011 0.000 1.766 31 L HN 0.161 nan 8.230 nan 0.000 0.917 32 T N -2.511 112.096 114.554 0.088 0.000 2.545 32 T HA -0.234 4.116 4.350 -0.000 0.000 0.261 32 T C 1.561 176.302 174.700 0.069 0.000 1.097 32 T CA 1.388 63.533 62.100 0.076 0.000 1.189 32 T CB -0.272 68.644 68.868 0.080 0.000 0.863 32 T HN 0.643 nan 8.240 nan 0.000 0.405 33 H N 1.757 120.836 119.070 0.014 0.000 2.260 33 H HA -0.195 4.361 4.556 -0.000 0.000 0.288 33 H C 2.284 177.600 175.328 -0.020 0.000 1.094 33 H CA 2.585 58.636 56.048 0.004 0.000 1.197 33 H CB -0.436 29.335 29.762 0.015 0.000 1.346 33 H HN 0.319 nan 8.280 nan 0.000 0.486 34 E N 0.363 120.650 120.200 0.146 0.000 2.108 34 E HA -0.200 4.150 4.350 -0.000 0.000 0.203 34 E C 2.178 178.758 176.600 -0.033 0.000 1.022 34 E CA 1.857 58.263 56.400 0.011 0.000 0.823 34 E CB -0.446 29.221 29.700 -0.056 0.000 0.744 34 E HN 0.605 nan 8.360 nan 0.000 0.456 35 N N -0.782 117.909 118.700 -0.015 0.000 2.381 35 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 35 N C 1.660 177.149 175.510 -0.035 0.000 1.025 35 N CA 0.916 53.957 53.050 -0.014 0.000 0.888 35 N CB -0.130 38.362 38.487 0.009 0.000 0.965 35 N HN 0.261 nan 8.380 nan 0.000 0.438 36 G N 0.373 109.126 108.800 -0.079 0.000 2.394 36 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 36 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 36 G C 1.447 176.281 174.900 -0.110 0.000 1.165 36 G CA 0.359 45.393 45.100 -0.110 0.000 0.784 36 G HN 0.156 nan 8.290 nan 0.000 0.535 37 Q N 0.219 119.936 119.800 -0.138 0.000 2.135 37 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 37 Q C 2.803 178.795 176.000 -0.014 0.000 0.981 37 Q CA 1.053 56.807 55.803 -0.081 0.000 0.856 37 Q CB -1.000 27.699 28.738 -0.064 0.000 0.902 37 Q HN 0.517 nan 8.270 nan 0.000 0.425 38 C N -0.314 118.988 119.300 0.003 0.000 2.413 38 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 38 C C 2.879 177.918 174.990 0.082 0.000 1.224 38 C CA 0.751 59.814 59.018 0.075 0.000 1.732 38 C CB -1.104 26.655 27.740 0.033 0.000 2.050 38 C HN 0.282 nan 8.230 nan 0.000 0.463 39 V N 1.913 121.840 119.914 0.022 0.000 2.332 39 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 39 V C 2.705 178.794 176.094 -0.008 0.000 1.055 39 V CA 2.531 64.836 62.300 0.007 0.000 1.038 39 V CB -1.035 30.781 31.823 -0.012 0.000 0.651 39 V HN 0.801 nan 8.190 nan 0.000 0.450 40 S N -0.591 115.093 115.700 -0.027 0.000 2.359 40 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 40 S C 1.935 176.499 174.600 -0.060 0.000 1.035 40 S CA 2.090 60.264 58.200 -0.043 0.000 1.018 40 S CB -0.982 62.186 63.200 -0.054 0.000 0.876 40 S HN 0.608 nan 8.310 nan 0.000 0.448 41 C N 0.736 119.986 119.300 -0.083 0.000 2.519 41 C HA 0.277 4.737 4.460 -0.000 0.000 0.281 41 C C 2.428 177.231 174.990 -0.312 0.000 1.331 41 C CA 0.205 59.096 59.018 -0.211 0.000 1.725 41 C CB -1.322 26.235 27.740 -0.304 0.000 2.079 41 C HN 0.673 nan 8.230 nan 0.000 0.496 42 H N 0.535 119.591 119.070 -0.024 0.000 2.551 42 H HA 0.310 4.866 4.556 0.000 0.000 0.271 42 H C 1.439 176.730 175.328 -0.061 0.000 0.984 42 H CA 1.052 57.075 56.048 -0.042 0.000 1.164 42 H CB 0.013 29.742 29.762 -0.055 0.000 1.437 42 H HN 0.591 nan 8.280 nan 0.000 0.550 43 G N 1.995 110.813 108.800 0.029 0.000 2.728 43 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.294 43 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.294 43 G C -0.706 174.186 174.900 -0.013 0.000 1.342 43 G CA -0.182 44.916 45.100 -0.004 0.000 0.866 43 G HN 0.453 nan 8.290 nan 0.000 0.534 44 D N -1.288 119.093 120.400 -0.032 0.000 2.549 44 D HA 0.574 5.214 4.640 -0.000 0.000 0.270 44 D C 1.959 178.217 176.300 -0.071 0.000 1.181 44 D CA -0.553 53.423 54.000 -0.040 0.000 1.070 44 D CB 0.281 41.068 40.800 -0.023 0.000 1.154 44 D HN 0.435 nan 8.370 nan 0.000 0.602 45 L N -0.658 120.531 121.223 -0.057 0.000 2.042 45 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 45 L C 2.776 179.621 176.870 -0.043 0.000 1.076 45 L CA 2.370 57.173 54.840 -0.061 0.000 0.749 45 L CB -0.962 41.087 42.059 -0.017 0.000 0.893 45 L HN 0.688 nan 8.230 nan 0.000 0.432 46 K N 0.313 120.697 120.400 -0.026 0.000 2.026 46 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 46 K C 1.782 178.369 176.600 -0.022 0.000 1.048 46 K CA 1.689 57.966 56.287 -0.016 0.000 0.929 46 K CB -0.919 31.575 32.500 -0.010 0.000 0.713 46 K HN 0.491 nan 8.250 nan 0.000 0.439 47 E N 0.360 120.541 120.200 -0.031 0.000 2.049 47 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 47 E C 2.222 178.796 176.600 -0.044 0.000 1.007 47 E CA 1.474 57.854 56.400 -0.032 0.000 0.809 47 E CB -0.367 29.313 29.700 -0.032 0.000 0.749 47 E HN 0.459 nan 8.360 nan 0.000 0.450 48 L N 0.676 121.847 121.223 -0.085 0.000 2.131 48 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 48 L C 2.536 179.391 176.870 -0.024 0.000 1.092 48 L CA 1.043 55.809 54.840 -0.124 0.000 0.759 48 L CB -0.434 41.389 42.059 -0.392 0.000 0.903 48 L HN 0.144 nan 8.230 nan 0.000 0.435 49 A N 0.033 122.853 122.820 -0.000 0.000 1.855 49 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 49 A C 2.572 180.161 177.584 0.009 0.000 1.191 49 A CA 1.605 53.662 52.037 0.034 0.000 0.613 49 A CB -0.965 18.047 19.000 0.021 0.000 0.829 49 A HN 0.357 nan 8.150 nan 0.000 0.442 50 A N -0.280 122.538 122.820 -0.003 0.000 1.997 50 A HA 0.083 4.403 4.320 -0.000 0.000 0.221 50 A C 1.910 179.491 177.584 -0.006 0.000 1.172 50 A CA 1.986 54.018 52.037 -0.007 0.000 0.645 50 A CB -0.864 18.130 19.000 -0.010 0.000 0.813 50 A HN 1.304 nan 8.150 nan 0.000 0.454 51 A N -0.996 121.822 122.820 -0.003 0.000 3.163 51 A HA 0.646 4.966 4.320 -0.000 0.000 0.283 51 A C 0.496 178.084 177.584 0.006 0.000 1.412 51 A CA 0.459 52.495 52.037 -0.001 0.000 1.053 51 A CB -1.062 17.937 19.000 -0.002 0.000 1.082 51 A HN 1.098 nan 8.150 nan 0.000 0.639 52 A N 0.774 123.595 122.820 0.002 0.000 2.355 52 A HA 0.751 5.071 4.320 -0.000 0.000 0.317 52 A C -2.839 174.737 177.584 -0.014 0.000 1.094 52 A CA -1.767 50.269 52.037 -0.003 0.000 0.764 52 A CB 0.448 19.445 19.000 -0.005 0.000 1.230 52 A HN 0.251 nan 8.150 nan 0.000 0.448 53 P HA 0.076 nan 4.420 nan 0.000 0.261 53 P C -0.276 177.006 177.300 -0.030 0.000 1.183 53 P CA 0.433 63.522 63.100 -0.019 0.000 0.761 53 P CB 0.309 32.000 31.700 -0.015 0.000 0.785 58 S N 5.522 121.137 115.700 -0.141 0.000 2.646 58 S HA 0.649 5.119 4.470 -0.000 0.000 0.276 58 S C -1.353 173.043 174.600 -0.340 0.000 1.222 58 S CA -1.426 56.650 58.200 -0.207 0.000 1.014 58 S CB 1.850 64.961 63.200 -0.148 0.000 0.991 58 S HN 0.626 nan 8.310 nan 0.000 0.533 59 P HA 0.047 nan 4.420 nan 0.000 0.236 59 P C 0.107 177.118 177.300 -0.481 0.000 1.177 59 P CA 0.979 63.652 63.100 -0.712 0.000 0.773 59 P CB -0.178 30.831 31.700 -1.152 0.000 0.878 60 H N -0.245 118.719 119.070 -0.176 0.000 2.553 60 H HA 0.110 4.666 4.556 0.000 0.000 0.265 60 H C 0.159 175.437 175.328 -0.083 0.000 0.964 60 H CA 0.020 56.004 56.048 -0.107 0.000 1.156 60 H CB 0.196 29.908 29.762 -0.084 0.000 1.411 60 H HN 0.104 nan 8.280 nan 0.000 0.558 61 K N 0.624 121.012 120.400 -0.021 0.000 2.507 61 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 61 K C -0.753 175.826 176.600 -0.035 0.000 0.943 61 K CA -0.812 55.464 56.287 -0.018 0.000 0.808 61 K CB 2.005 34.497 32.500 -0.013 0.000 1.142 61 K HN 0.070 nan 8.250 nan 0.000 0.426 62 S N 0.617 116.298 115.700 -0.031 0.000 2.757 62 S HA 0.330 4.800 4.470 -0.000 0.000 0.285 62 S C 0.088 174.678 174.600 -0.017 0.000 1.196 62 S CA -0.356 57.822 58.200 -0.036 0.000 0.856 62 S CB 0.024 63.138 63.200 -0.143 0.000 1.212 62 S HN 0.893 nan 8.310 nan 0.000 0.516 63 H N 0.046 119.149 119.070 0.055 0.000 2.548 63 H HA 0.512 5.068 4.556 0.000 0.000 0.265 63 H C 0.506 175.848 175.328 0.024 0.000 0.969 63 H CA -0.325 55.750 56.048 0.045 0.000 1.155 63 H CB -0.491 29.312 29.762 0.069 0.000 1.394 63 H HN 0.322 nan 8.280 nan 0.000 0.570 64 L N 1.982 123.060 121.223 -0.241 0.000 2.525 64 L HA 0.052 4.392 4.340 -0.000 0.000 0.278 64 L C 0.244 177.043 176.870 -0.120 0.000 1.218 64 L CA -0.389 54.355 54.840 -0.161 0.000 0.878 64 L CB 0.252 42.195 42.059 -0.193 0.000 1.127 64 L HN 0.371 nan 8.230 nan 0.000 0.492 65 I N 0.200 120.684 120.570 -0.143 0.000 2.676 65 I HA 0.949 5.119 4.170 -0.000 0.000 0.309 65 I C 0.572 176.430 176.117 -0.432 0.000 0.990 65 I CA -0.012 61.165 61.300 -0.205 0.000 1.168 65 I CB 1.466 39.377 38.000 -0.149 0.000 1.343 65 I HN 0.726 nan 8.210 nan 0.000 0.482 66 G N 2.461 110.912 108.800 -0.583 0.000 2.632 66 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.224 66 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.224 66 G C -0.681 173.874 174.900 -0.574 0.000 1.341 66 G CA -0.497 43.903 45.100 -1.168 0.000 0.880 66 G HN 0.912 nan 8.290 nan 0.000 0.566 67 E N 0.066 119.983 120.200 -0.470 0.000 2.257 67 E HA 0.405 4.755 4.350 -0.000 0.000 0.278 67 E C 0.226 176.723 176.600 -0.171 0.000 1.049 67 E CA -0.041 56.297 56.400 -0.104 0.000 0.876 67 E CB 1.357 31.129 29.700 0.120 0.000 1.035 67 E HN 1.037 nan 8.360 nan 0.000 0.419 68 I N 0.703 121.204 120.570 -0.115 0.000 2.420 68 I HA 0.465 4.635 4.170 -0.000 0.000 0.282 68 I C -0.295 175.793 176.117 -0.048 0.000 1.019 68 I CA -0.631 60.600 61.300 -0.115 0.000 1.130 68 I CB 1.249 39.167 38.000 -0.137 0.000 1.262 68 I HN 0.343 nan 8.210 nan 0.000 0.454 69 A N 5.167 127.970 122.820 -0.029 0.000 2.346 69 A HA 0.317 4.637 4.320 -0.000 0.000 0.252 69 A C 1.314 178.913 177.584 0.024 0.000 1.089 69 A CA -0.068 51.974 52.037 0.008 0.000 0.797 69 A CB 0.130 19.146 19.000 0.026 0.000 1.047 69 A HN 1.024 nan 8.150 nan 0.000 0.494 70 C N -0.267 119.061 119.300 0.047 0.000 2.429 70 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 70 C C 2.798 177.853 174.990 0.110 0.000 1.262 70 C CA 1.572 60.649 59.018 0.099 0.000 1.733 70 C CB -1.596 26.196 27.740 0.087 0.000 2.010 70 C HN 0.966 nan 8.230 nan 0.000 0.483 71 T N 0.087 114.683 114.554 0.070 0.000 3.118 71 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 71 T C 1.493 176.238 174.700 0.074 0.000 1.139 71 T CA 1.265 63.405 62.100 0.066 0.000 1.085 71 T CB -0.523 68.362 68.868 0.028 0.000 0.934 71 T HN 0.646 nan 8.240 nan 0.000 0.518 72 S N -0.366 115.370 115.700 0.061 0.000 2.555 72 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 72 S C 1.697 176.373 174.600 0.127 0.000 0.978 72 S CA 0.236 58.485 58.200 0.081 0.000 0.934 72 S CB -0.844 62.346 63.200 -0.015 0.000 0.766 72 S HN 0.703 nan 8.310 nan 0.000 0.533 73 C N -0.202 119.119 119.300 0.036 0.000 2.854 73 C HA 0.346 4.806 4.460 -0.000 0.000 0.524 73 C C 0.440 175.332 174.990 -0.164 0.000 1.332 73 C CA -0.519 58.460 59.018 -0.064 0.000 2.553 73 C CB -0.533 27.077 27.740 -0.218 0.000 3.360 73 C HN 0.550 nan 8.230 nan 0.000 0.541 74 H N 2.803 121.917 119.070 0.074 0.000 2.690 74 H HA 0.323 4.879 4.556 0.000 0.000 0.289 74 H C -0.349 174.997 175.328 0.029 0.000 1.089 74 H CA 0.356 56.435 56.048 0.051 0.000 1.299 74 H CB 0.471 30.245 29.762 0.020 0.000 1.405 74 H HN 0.332 nan 8.280 nan 0.000 0.463 75 K N 1.671 122.149 120.400 0.129 0.000 2.118 75 K HA 0.200 4.520 4.320 -0.000 0.000 0.267 75 K C 1.309 177.903 176.600 -0.010 0.000 0.991 75 K CA -0.427 55.902 56.287 0.069 0.000 0.916 75 K CB 1.833 34.384 32.500 0.085 0.000 1.041 75 K HN 0.648 nan 8.250 nan 0.000 0.455 76 G N 1.506 110.256 108.800 -0.082 0.000 2.616 76 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 76 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 76 G C 0.663 175.299 174.900 -0.440 0.000 1.284 76 G CA 0.351 45.251 45.100 -0.334 0.000 0.823 76 G HN 0.640 nan 8.290 nan 0.000 0.569 77 H N 0.889 119.964 119.070 0.009 0.000 2.537 77 H HA 0.296 4.852 4.556 -0.000 0.000 0.295 77 H C 0.250 175.589 175.328 0.018 0.000 1.054 77 H CA 0.524 56.578 56.048 0.010 0.000 1.156 77 H CB 0.257 30.033 29.762 0.025 0.000 1.468 77 H HN 0.566 nan 8.280 nan 0.000 0.551 78 E N 0.469 120.718 120.200 0.083 0.000 2.423 78 E HA 0.260 4.610 4.350 -0.000 0.000 0.280 78 E C -1.125 175.514 176.600 0.066 0.000 1.030 78 E CA -0.925 55.521 56.400 0.077 0.000 0.812 78 E CB 1.982 31.739 29.700 0.094 0.000 1.313 78 E HN -0.130 nan 8.360 nan 0.000 0.456 79 K N 0.578 121.020 120.400 0.070 0.000 2.414 79 K HA 0.203 4.523 4.320 -0.000 0.000 0.272 79 K C -0.720 175.944 176.600 0.107 0.000 0.993 79 K CA 0.337 56.682 56.287 0.096 0.000 0.964 79 K CB 0.843 33.397 32.500 0.091 0.000 0.925 79 K HN 0.395 nan 8.250 nan 0.000 0.487 80 S N 0.937 116.725 115.700 0.148 0.000 2.610 80 S HA 0.544 5.014 4.470 -0.000 0.000 0.273 80 S C -0.949 173.726 174.600 0.125 0.000 1.274 80 S CA -0.915 57.369 58.200 0.141 0.000 1.023 80 S CB 1.065 64.384 63.200 0.199 0.000 0.962 80 S HN 0.321 nan 8.310 nan 0.000 0.523 81 V N 0.665 120.651 119.914 0.119 0.000 2.932 81 V HA 0.679 4.799 4.120 -0.000 0.000 0.307 81 V C -0.254 175.943 176.094 0.171 0.000 1.147 81 V CA -1.286 61.115 62.300 0.169 0.000 0.951 81 V CB 1.550 33.513 31.823 0.233 0.000 1.031 81 V HN 0.976 nan 8.190 nan 0.000 0.426 82 A N 1.973 124.905 122.820 0.187 0.000 2.404 82 A HA 0.457 4.777 4.320 -0.000 0.000 0.273 82 A C 0.569 178.309 177.584 0.259 0.000 1.144 82 A CA -0.091 52.054 52.037 0.180 0.000 0.806 82 A CB -0.223 18.933 19.000 0.259 0.000 1.080 82 A HN 1.040 nan 8.150 nan 0.000 0.509 83 Y N 2.338 122.730 120.300 0.154 0.000 2.181 83 Y HA -0.371 4.179 4.550 -0.000 0.000 0.284 83 Y C 2.356 178.268 175.900 0.019 0.000 1.179 83 Y CA 2.599 60.789 58.100 0.150 0.000 1.179 83 Y CB -0.290 38.234 38.460 0.106 0.000 0.973 83 Y HN 0.743 nan 8.280 nan 0.000 0.519 84 C N 0.222 119.631 119.300 0.182 0.000 2.398 84 C HA -0.262 4.198 4.460 -0.000 0.000 0.279 84 C C 2.162 177.144 174.990 -0.013 0.000 1.250 84 C CA 1.175 60.321 59.018 0.213 0.000 1.786 84 C CB -1.224 26.816 27.740 0.499 0.000 2.018 84 C HN 0.579 nan 8.230 nan 0.000 0.494 85 D N 0.929 121.282 120.400 -0.079 0.000 2.218 85 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 85 D C 2.240 178.173 176.300 -0.613 0.000 0.976 85 D CA 1.377 55.271 54.000 -0.177 0.000 0.853 85 D CB -0.455 40.385 40.800 0.066 0.000 0.939 85 D HN 0.534 nan 8.370 nan 0.000 0.481 86 A N -0.161 121.946 122.820 -1.188 0.000 1.892 86 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 86 A C 2.244 179.328 177.584 -0.832 0.000 1.188 86 A CA 1.843 52.831 52.037 -1.749 0.000 0.631 86 A CB -0.601 17.326 19.000 -1.789 0.000 0.822 86 A HN 0.424 nan 8.150 nan 0.000 0.447 87 C N -2.957 116.005 119.300 -0.565 0.000 2.937 87 C HA 0.359 4.819 4.460 -0.000 0.000 0.426 87 C C 1.066 175.745 174.990 -0.520 0.000 1.321 87 C CA -0.597 58.140 59.018 -0.469 0.000 2.082 87 C CB -0.734 26.728 27.740 -0.464 0.000 2.834 87 C HN 0.605 nan 8.230 nan 0.000 0.593 88 H N 0.482 119.344 119.070 -0.346 0.000 2.748 88 H HA 0.440 4.996 4.556 -0.000 0.000 0.315 88 H C -0.409 174.644 175.328 -0.458 0.000 1.429 88 H CA -0.105 55.633 56.048 -0.517 0.000 1.444 88 H CB 0.982 30.126 29.762 -1.030 0.000 1.827 88 H HN 0.075 nan 8.280 nan 0.000 0.754 89 S N 0.652 116.135 115.700 -0.361 0.000 2.128 89 S HA 0.199 4.669 4.470 -0.000 0.000 0.157 89 S C 0.237 174.666 174.600 -0.285 0.000 1.650 89 S CA -0.586 57.466 58.200 -0.247 0.000 1.269 89 S CB -0.664 62.443 63.200 -0.154 0.000 1.227 89 S HN 0.407 nan 8.310 nan 0.000 0.405 90 F N 2.120 121.906 119.950 -0.273 0.000 2.699 90 F HA 0.176 4.703 4.527 -0.000 0.000 0.298 90 F C 1.909 177.361 175.800 -0.581 0.000 1.154 90 F CA 0.287 57.964 58.000 -0.540 0.000 1.457 90 F CB -0.135 38.236 39.000 -1.048 0.000 1.106 90 F HN 0.682 nan 8.300 nan 0.000 0.585 91 G N 1.113 109.789 108.800 -0.207 0.000 2.323 91 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.292 91 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.292 91 G C 0.048 174.899 174.900 -0.082 0.000 1.040 91 G CA -0.439 44.596 45.100 -0.109 0.000 0.942 91 G HN 0.333 nan 8.290 nan 0.000 0.506 92 F N 0.415 120.416 119.950 0.084 0.000 2.529 92 F HA 0.154 4.681 4.527 0.000 0.000 0.365 92 F C 1.280 177.092 175.800 0.020 0.000 1.102 92 F CA -0.037 57.986 58.000 0.038 0.000 1.271 92 F CB 0.747 39.764 39.000 0.028 0.000 1.120 92 F HN 0.225 nan 8.300 nan 0.000 0.579 93 D N 6.011 126.545 120.400 0.224 0.000 2.483 93 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 93 D C -0.579 175.760 176.300 0.065 0.000 1.173 93 D CA -0.567 53.494 54.000 0.103 0.000 0.964 93 D CB 0.409 41.244 40.800 0.058 0.000 1.046 93 D HN 0.362 nan 8.370 nan 0.000 0.517 94 M N 4.645 124.292 119.600 0.080 0.000 2.146 94 M HA 0.331 4.811 4.480 -0.000 0.000 0.352 94 M C -2.477 173.799 176.300 -0.039 0.000 1.343 94 M CA -1.678 53.650 55.300 0.047 0.000 1.115 94 M CB 1.080 33.737 32.600 0.095 0.000 1.657 94 M HN 0.034 nan 8.290 nan 0.000 0.471 95 P HA 0.048 nan 4.420 nan 0.000 0.261 95 P C -0.945 176.180 177.300 -0.291 0.000 1.183 95 P CA 0.539 63.369 63.100 -0.450 0.000 0.761 95 P CB -0.304 31.104 31.700 -0.488 0.000 0.785 96 F N 0.079 120.024 119.950 -0.008 0.000 3.027 96 F HA -0.201 4.326 4.527 -0.000 0.000 0.276 96 F C 1.220 177.047 175.800 0.046 0.000 0.967 96 F CA 0.302 58.311 58.000 0.016 0.000 0.929 96 F CB -2.085 36.923 39.000 0.012 0.000 0.873 96 F HN 0.382 nan 8.300 nan 0.000 0.787 97 G N 0.393 109.277 108.800 0.140 0.000 2.420 97 G HA2 0.615 4.575 3.960 -0.000 0.000 0.284 97 G HA3 0.615 4.575 3.960 -0.000 0.000 0.284 97 G C 0.239 175.209 174.900 0.116 0.000 1.177 97 G CA 0.125 45.301 45.100 0.126 0.000 0.841 97 G HN 0.628 nan 8.290 nan 0.000 0.527 98 G N -1.129 107.738 108.800 0.111 0.000 2.714 98 G HA2 0.774 4.734 3.960 -0.000 0.000 0.292 98 G HA3 0.774 4.734 3.960 -0.000 0.000 0.292 98 G C -0.443 174.518 174.900 0.100 0.000 1.308 98 G CA -0.239 44.916 45.100 0.090 0.000 0.964 98 G HN 0.882 nan 8.290 nan 0.000 0.484 99 K N 0.243 120.696 120.400 0.088 0.000 2.174 99 K HA 0.441 4.761 4.320 -0.000 0.000 0.275 99 K C 0.049 176.730 176.600 0.136 0.000 1.015 99 K CA -0.836 55.520 56.287 0.115 0.000 0.933 99 K CB 0.802 33.355 32.500 0.089 0.000 1.025 99 K HN 0.690 nan 8.250 nan 0.000 0.463 100 W N 3.115 124.426 121.300 0.020 0.000 2.257 100 W HA 0.249 4.909 4.660 0.000 0.000 0.337 100 W C -0.740 175.783 176.519 0.007 0.000 1.321 100 W CA 0.838 58.186 57.345 0.005 0.000 1.267 100 W CB 0.290 29.735 29.460 -0.025 0.000 1.187 100 W HN 0.863 nan 8.180 nan 0.000 0.565 101 E N 4.684 124.472 120.200 -0.688 0.000 2.352 101 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 101 E C -1.357 174.859 176.600 -0.640 0.000 0.930 101 E CA -0.878 55.247 56.400 -0.458 0.000 0.765 101 E CB 1.573 31.175 29.700 -0.163 0.000 1.219 101 E HN 0.310 nan 8.360 nan 0.000 0.434 102 R N 0.732 121.038 120.500 -0.322 0.000 2.532 102 R HA 0.721 5.061 4.340 -0.000 0.000 0.297 102 R C -0.968 175.310 176.300 -0.037 0.000 0.984 102 R CA -0.873 55.106 56.100 -0.202 0.000 0.884 102 R CB 1.796 32.080 30.300 -0.027 0.000 1.182 102 R HN 0.735 nan 8.270 nan 0.000 0.442 103 K N 3.531 123.907 120.400 -0.039 0.000 2.234 103 K HA 0.270 4.590 4.320 -0.000 0.000 0.277 103 K C -0.599 176.039 176.600 0.063 0.000 1.038 103 K CA -0.514 55.782 56.287 0.015 0.000 0.888 103 K CB 0.631 33.118 32.500 -0.022 0.000 1.091 103 K HN 0.506 nan 8.250 nan 0.000 0.467 104 F N 3.207 123.157 119.950 -0.000 0.000 2.504 104 F HA 0.396 4.923 4.527 0.000 0.000 0.369 104 F C 0.308 176.110 175.800 0.004 0.000 1.082 104 F CA -0.301 57.704 58.000 0.009 0.000 1.216 104 F CB 0.885 39.895 39.000 0.017 0.000 1.108 104 F HN 0.343 nan 8.300 nan 0.000 0.554 105 V N 5.768 125.173 119.914 -0.847 0.000 2.350 105 V HA 0.483 4.603 4.120 -0.000 0.000 0.285 105 V C -2.567 172.872 176.094 -1.091 0.000 1.014 105 V CA -2.402 59.495 62.300 -0.672 0.000 0.831 105 V CB 0.756 32.361 31.823 -0.364 0.000 1.000 105 V HN 0.622 nan 8.190 nan 0.000 0.433 106 P HA 0.141 nan 4.420 nan 0.000 0.269 106 P C 1.113 178.297 177.300 -0.192 0.000 1.215 106 P CA -0.134 62.780 63.100 -0.309 0.000 0.780 106 P CB 1.040 32.760 31.700 0.034 0.000 0.898 107 V N -2.070 117.801 119.914 -0.071 0.000 3.217 107 V HA -0.042 4.078 4.120 -0.000 0.000 0.264 107 V C 1.682 177.765 176.094 -0.017 0.000 1.135 107 V CA 1.873 64.151 62.300 -0.036 0.000 1.142 107 V CB -1.920 29.905 31.823 0.003 0.000 0.754 107 V HN 0.449 nan 8.190 nan 0.000 0.484 108 D N 0.658 121.050 120.400 -0.014 0.000 2.355 108 D HA 0.531 5.171 4.640 -0.000 0.000 0.218 108 D C 1.199 177.486 176.300 -0.021 0.000 1.004 108 D CA 0.751 54.743 54.000 -0.014 0.000 0.880 108 D CB -0.016 40.783 40.800 -0.002 0.000 0.911 108 D HN 1.015 nan 8.370 nan 0.000 0.528 109 A N 0.060 122.864 122.820 -0.026 0.000 2.407 109 A HA 0.454 4.774 4.320 -0.000 0.000 0.248 109 A C 0.791 178.370 177.584 -0.009 0.000 1.082 109 A CA 0.577 52.601 52.037 -0.023 0.000 0.785 109 A CB 0.267 19.245 19.000 -0.038 0.000 1.020 109 A HN 0.252 nan 8.150 nan 0.000 0.489 110 D N -0.580 119.815 120.400 -0.007 0.000 2.718 110 D HA -0.143 4.497 4.640 -0.000 0.000 0.242 110 D C 0.861 177.122 176.300 -0.065 0.000 1.123 110 D CA 1.372 55.372 54.000 -0.001 0.000 0.690 110 D CB -0.679 40.170 40.800 0.081 0.000 1.059 110 D HN 0.763 nan 8.370 nan 0.000 0.429 111 K N -0.063 120.297 120.400 -0.066 0.000 2.116 111 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 111 K C 2.034 178.567 176.600 -0.111 0.000 1.052 111 K CA 0.973 57.203 56.287 -0.095 0.000 0.952 111 K CB -0.140 32.322 32.500 -0.062 0.000 0.729 111 K HN 0.271 nan 8.250 nan 0.000 0.446 112 A N 1.486 124.260 122.820 -0.077 0.000 1.865 112 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 112 A C 2.352 179.881 177.584 -0.091 0.000 1.191 112 A CA 2.181 54.178 52.037 -0.067 0.000 0.623 112 A CB -0.901 18.076 19.000 -0.038 0.000 0.826 112 A HN 0.470 nan 8.150 nan 0.000 0.444 113 A N -1.379 121.383 122.820 -0.098 0.000 2.015 113 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 113 A C 2.101 179.490 177.584 -0.324 0.000 1.163 113 A CA 1.548 53.521 52.037 -0.107 0.000 0.646 113 A CB -0.431 18.585 19.000 0.026 0.000 0.806 113 A HN 0.677 nan 8.150 nan 0.000 0.448 114 Q N -0.304 119.204 119.800 -0.488 0.000 2.016 114 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 114 Q C 1.390 177.197 176.000 -0.323 0.000 0.978 114 Q CA 1.544 56.956 55.803 -0.652 0.000 0.833 114 Q CB -0.150 28.303 28.738 -0.476 0.000 0.895 114 Q HN 0.571 nan 8.270 nan 0.000 0.427 115 D N 0.346 120.625 120.400 -0.200 0.000 2.178 115 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 115 D C 1.661 177.907 176.300 -0.090 0.000 0.980 115 D CA 1.065 54.994 54.000 -0.118 0.000 0.842 115 D CB -0.051 40.698 40.800 -0.085 0.000 0.948 115 D HN 0.018 nan 8.370 nan 0.000 0.472 116 K N 0.898 121.245 120.400 -0.088 0.000 2.097 116 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 116 K C 1.842 178.421 176.600 -0.034 0.000 1.049 116 K CA 1.195 57.453 56.287 -0.047 0.000 0.933 116 K CB -0.201 32.280 32.500 -0.031 0.000 0.717 116 K HN 0.034 nan 8.250 nan 0.000 0.442 117 A N 0.342 123.127 122.820 -0.058 0.000 1.929 117 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 117 A C 2.101 179.685 177.584 -0.000 0.000 1.176 117 A CA 1.342 53.373 52.037 -0.010 0.000 0.628 117 A CB -0.524 18.457 19.000 -0.032 0.000 0.816 117 A HN 0.306 nan 8.150 nan 0.000 0.444 118 I N -0.149 120.399 120.570 -0.037 0.000 2.202 118 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 118 I C 2.945 179.060 176.117 -0.003 0.000 1.091 118 I CA 1.082 62.370 61.300 -0.019 0.000 1.368 118 I CB -0.353 37.622 38.000 -0.042 0.000 1.058 118 I HN 0.320 nan 8.210 nan 0.000 0.410 119 A N 0.907 123.720 122.820 -0.012 0.000 1.933 119 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 119 A C 1.984 179.572 177.584 0.006 0.000 1.175 119 A CA 1.309 53.343 52.037 -0.005 0.000 0.628 119 A CB -0.767 18.226 19.000 -0.011 0.000 0.814 119 A HN 0.383 nan 8.150 nan 0.000 0.444 120 A N 0.131 122.958 122.820 0.012 0.000 3.046 120 A HA 0.482 4.802 4.320 -0.000 0.000 0.259 120 A C 1.236 178.838 177.584 0.030 0.000 1.843 120 A CA 0.734 52.784 52.037 0.021 0.000 1.451 120 A CB -1.881 17.136 19.000 0.028 0.000 1.025 120 A HN 2.139 nan 8.150 nan 0.000 0.625 121 G N -1.187 107.629 108.800 0.026 0.000 2.796 121 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.226 121 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.226 121 G C -0.488 174.438 174.900 0.043 0.000 1.381 121 G CA -0.308 44.810 45.100 0.032 0.000 0.867 121 G HN 1.229 nan 8.290 nan 0.000 0.552 122 V N 0.884 120.826 119.914 0.047 0.000 2.447 122 V HA 0.675 4.795 4.120 -0.000 0.000 0.292 122 V C 1.331 177.464 176.094 0.065 0.000 1.021 122 V CA 0.882 63.218 62.300 0.060 0.000 0.850 122 V CB 0.555 32.408 31.823 0.049 0.000 1.005 122 V HN 1.642 nan 8.190 nan 0.000 0.426 123 K N 3.964 124.419 120.400 0.093 0.000 2.155 123 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 123 K C 0.607 177.241 176.600 0.058 0.000 1.052 123 K CA 1.701 58.033 56.287 0.075 0.000 0.948 123 K CB 0.020 32.578 32.500 0.097 0.000 0.728 123 K HN 0.908 nan 8.250 nan 0.000 0.448 124 E N -2.014 118.237 120.200 0.085 0.000 2.429 124 E HA 0.428 4.778 4.350 -0.000 0.000 0.280 124 E C -1.221 175.422 176.600 0.071 0.000 1.068 124 E CA -0.611 55.827 56.400 0.063 0.000 0.837 124 E CB 1.333 31.063 29.700 0.050 0.000 1.357 124 E HN 0.101 nan 8.360 nan 0.000 0.455 125 T N -1.161 113.426 114.554 0.055 0.000 2.876 125 T HA 0.677 5.027 4.350 -0.000 0.000 0.289 125 T C -0.403 174.327 174.700 0.050 0.000 1.014 125 T CA -0.594 61.537 62.100 0.053 0.000 0.986 125 T CB 1.959 70.850 68.868 0.039 0.000 1.021 125 T HN 0.505 nan 8.240 nan 0.000 0.458 126 T N -0.049 114.538 114.554 0.055 0.000 2.626 126 T HA 0.457 4.807 4.350 -0.000 0.000 0.279 126 T C -0.258 174.471 174.700 0.048 0.000 0.983 126 T CA -0.445 61.684 62.100 0.048 0.000 1.059 126 T CB 1.751 70.651 68.868 0.054 0.000 1.396 126 T HN 0.578 nan 8.240 nan 0.000 0.519 127 D N -0.227 120.199 120.400 0.044 0.000 2.468 127 D HA 0.272 4.912 4.640 -0.000 0.000 0.243 127 D C 0.004 176.343 176.300 0.065 0.000 0.994 127 D CA 0.919 54.946 54.000 0.046 0.000 0.932 127 D CB 0.245 41.063 40.800 0.030 0.000 1.078 127 D HN 0.248 nan 8.370 nan 0.000 0.473 128 V N 1.418 121.365 119.914 0.055 0.000 2.588 128 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 128 V C -0.353 175.774 176.094 0.056 0.000 1.042 128 V CA -0.803 61.532 62.300 0.058 0.000 0.877 128 V CB 2.643 34.486 31.823 0.033 0.000 0.996 128 V HN -0.204 nan 8.190 nan 0.000 0.425 129 V N 5.993 125.946 119.914 0.065 0.000 2.417 129 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 129 V C -0.206 175.926 176.094 0.063 0.000 1.024 129 V CA -0.371 61.967 62.300 0.064 0.000 0.861 129 V CB 1.731 33.593 31.823 0.066 0.000 0.985 129 V HN 0.662 nan 8.190 nan 0.000 0.436 130 I N 5.836 126.443 120.570 0.061 0.000 2.377 130 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 130 I C -0.440 175.719 176.117 0.070 0.000 0.987 130 I CA -0.515 60.825 61.300 0.066 0.000 1.185 130 I CB 1.848 39.886 38.000 0.065 0.000 1.341 130 I HN 0.405 nan 8.210 nan 0.000 0.455 131 I N 5.365 125.979 120.570 0.073 0.000 2.307 131 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 131 I C 0.482 176.650 176.117 0.085 0.000 1.021 131 I CA -0.225 61.119 61.300 0.073 0.000 1.224 131 I CB 1.035 39.075 38.000 0.066 0.000 1.376 131 I HN 0.861 nan 8.210 nan 0.000 0.470 132 G N 3.768 112.624 108.800 0.094 0.000 3.226 132 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 132 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 132 G C -0.024 174.942 174.900 0.110 0.000 1.207 132 G CA -0.286 44.876 45.100 0.103 0.000 0.877 132 G HN 0.738 nan 8.290 nan 0.000 0.585 133 S N 1.131 116.901 115.700 0.117 0.000 2.573 133 S HA 0.582 5.052 4.470 -0.000 0.000 0.244 133 S C 1.330 175.997 174.600 0.112 0.000 0.984 133 S CA 0.684 58.971 58.200 0.145 0.000 1.001 133 S CB 0.681 64.004 63.200 0.206 0.000 0.788 133 S HN 1.797 nan 8.310 nan 0.000 0.456 134 G N 0.933 109.783 108.800 0.083 0.000 2.535 134 G HA2 0.485 4.445 3.960 -0.000 0.000 0.282 134 G HA3 0.485 4.445 3.960 -0.000 0.000 0.282 134 G C 1.047 176.004 174.900 0.094 0.000 1.350 134 G CA -0.363 44.776 45.100 0.065 0.000 1.039 134 G HN 0.345 nan 8.290 nan 0.000 0.509 135 G N -0.040 108.814 108.800 0.090 0.000 2.529 135 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 135 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 135 G C 2.027 177.004 174.900 0.129 0.000 1.177 135 G CA 2.177 47.340 45.100 0.105 0.000 0.773 135 G HN 0.985 nan 8.290 nan 0.000 0.573 136 A N 0.790 123.688 122.820 0.129 0.000 1.865 136 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 136 A C 2.764 180.427 177.584 0.131 0.000 1.191 136 A CA 2.367 54.487 52.037 0.139 0.000 0.623 136 A CB -1.273 17.806 19.000 0.132 0.000 0.826 136 A HN 0.655 nan 8.150 nan 0.000 0.444 137 G N -0.176 108.695 108.800 0.118 0.000 2.459 137 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 137 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 137 G C 1.574 176.541 174.900 0.111 0.000 1.183 137 G CA 1.095 46.260 45.100 0.109 0.000 0.776 137 G HN 0.430 nan 8.290 nan 0.000 0.552 138 L N 0.794 122.091 121.223 0.123 0.000 2.042 138 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 138 L C 3.448 180.393 176.870 0.125 0.000 1.076 138 L CA 1.092 56.001 54.840 0.116 0.000 0.749 138 L CB -0.527 41.616 42.059 0.140 0.000 0.893 138 L HN 0.322 nan 8.230 nan 0.000 0.432 139 A N 0.193 123.115 122.820 0.169 0.000 1.883 139 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 139 A C 2.571 180.320 177.584 0.276 0.000 1.186 139 A CA 1.937 54.149 52.037 0.292 0.000 0.624 139 A CB -0.808 18.381 19.000 0.316 0.000 0.822 139 A HN 0.410 nan 8.150 nan 0.000 0.444 140 A N -0.180 122.738 122.820 0.163 0.000 1.908 140 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 140 A C 2.536 180.172 177.584 0.087 0.000 1.181 140 A CA 2.409 54.507 52.037 0.102 0.000 0.627 140 A CB -1.122 17.925 19.000 0.079 0.000 0.818 140 A HN 1.124 nan 8.150 nan 0.000 0.445 141 A N -0.573 122.296 122.820 0.081 0.000 1.865 141 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 141 A C 2.253 179.873 177.584 0.061 0.000 1.191 141 A CA 1.944 54.011 52.037 0.049 0.000 0.623 141 A CB -1.122 17.889 19.000 0.020 0.000 0.826 141 A HN 0.448 nan 8.150 nan 0.000 0.444 142 V N -0.408 119.562 119.914 0.093 0.000 2.287 142 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 142 V C 2.816 179.018 176.094 0.180 0.000 1.053 142 V CA 2.429 64.797 62.300 0.115 0.000 1.027 142 V CB -0.898 30.990 31.823 0.109 0.000 0.646 142 V HN 0.653 nan 8.190 nan 0.000 0.447 143 S N -0.471 115.371 115.700 0.237 0.000 2.368 143 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 143 S C 2.113 176.747 174.600 0.056 0.000 1.030 143 S CA 1.569 59.858 58.200 0.148 0.000 0.999 143 S CB -0.330 62.886 63.200 0.027 0.000 0.844 143 S HN 0.627 nan 8.310 nan 0.000 0.459 144 A N 1.680 124.523 122.820 0.038 0.000 1.930 144 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 144 A C 2.282 179.876 177.584 0.016 0.000 1.175 144 A CA 0.949 52.991 52.037 0.008 0.000 0.627 144 A CB -0.467 18.536 19.000 0.005 0.000 0.815 144 A HN 0.469 nan 8.150 nan 0.000 0.443 145 R N -0.208 120.309 120.500 0.028 0.000 2.073 145 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 145 R C 1.407 177.722 176.300 0.025 0.000 1.120 145 R CA 1.490 57.601 56.100 0.018 0.000 0.967 145 R CB -0.546 29.759 30.300 0.008 0.000 0.862 145 R HN 0.474 nan 8.270 nan 0.000 0.436 146 D N 0.663 121.091 120.400 0.047 0.000 2.221 146 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 146 D C 1.672 177.988 176.300 0.027 0.000 0.982 146 D CA 1.267 55.296 54.000 0.048 0.000 0.857 146 D CB -0.126 40.728 40.800 0.091 0.000 0.934 146 D HN 0.215 nan 8.370 nan 0.000 0.475 147 A N -0.095 122.733 122.820 0.014 0.000 1.825 147 A HA 0.282 4.602 4.320 -0.000 0.000 0.214 147 A C 1.858 179.443 177.584 0.002 0.000 1.206 147 A CA 2.041 54.078 52.037 0.001 0.000 0.609 147 A CB -0.386 18.608 19.000 -0.010 0.000 0.851 147 A HN 0.331 nan 8.150 nan 0.000 0.445 148 G N -2.900 105.901 108.800 0.002 0.000 4.495 148 G HA2 0.496 4.456 3.960 -0.000 0.000 0.223 148 G HA3 0.496 4.456 3.960 -0.000 0.000 0.223 148 G C -0.035 174.866 174.900 0.001 0.000 0.843 148 G CA 0.323 45.424 45.100 0.001 0.000 1.235 148 G HN 1.070 nan 8.290 nan 0.000 0.745 149 A N 0.064 122.886 122.820 0.002 0.000 2.279 149 A HA 0.885 5.205 4.320 -0.000 0.000 0.303 149 A C 0.438 178.026 177.584 0.008 0.000 1.108 149 A CA 0.349 52.389 52.037 0.005 0.000 0.830 149 A CB 0.648 19.652 19.000 0.007 0.000 1.106 149 A HN 1.343 nan 8.150 nan 0.000 0.493 150 K N 0.939 121.346 120.400 0.012 0.000 2.262 150 K HA 0.577 4.897 4.320 -0.000 0.000 0.282 150 K C -0.650 175.960 176.600 0.018 0.000 1.066 150 K CA -0.399 55.895 56.287 0.012 0.000 0.901 150 K CB 0.473 32.980 32.500 0.012 0.000 1.089 150 K HN 0.789 nan 8.250 nan 0.000 0.476 151 V N 3.184 123.106 119.914 0.014 0.000 2.532 151 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 151 V C -0.023 176.084 176.094 0.023 0.000 1.041 151 V CA -0.819 61.493 62.300 0.019 0.000 0.926 151 V CB 1.364 33.194 31.823 0.012 0.000 0.992 151 V HN 0.797 nan 8.190 nan 0.000 0.457 152 I N 5.133 125.726 120.570 0.039 0.000 2.447 152 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 152 I C -0.743 175.406 176.117 0.055 0.000 1.023 152 I CA -0.405 60.924 61.300 0.050 0.000 1.083 152 I CB 1.906 39.950 38.000 0.073 0.000 1.245 152 I HN 0.443 nan 8.210 nan 0.000 0.434 153 L N 7.648 128.902 121.223 0.051 0.000 2.287 153 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 153 L C -1.379 175.540 176.870 0.081 0.000 1.022 153 L CA -0.519 54.358 54.840 0.062 0.000 0.814 153 L CB 1.037 43.128 42.059 0.053 0.000 1.217 153 L HN 0.473 nan 8.230 nan 0.000 0.420 154 L N 4.322 125.594 121.223 0.083 0.000 2.334 154 L HA 0.649 4.989 4.340 -0.000 0.000 0.276 154 L C -0.519 176.407 176.870 0.094 0.000 1.014 154 L CA -0.409 54.485 54.840 0.089 0.000 0.815 154 L CB 1.708 43.807 42.059 0.067 0.000 1.268 154 L HN 0.517 nan 8.230 nan 0.000 0.428 155 E N 1.132 121.395 120.200 0.105 0.000 2.234 155 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 155 E C 0.068 176.728 176.600 0.100 0.000 0.877 155 E CA -0.746 55.720 56.400 0.110 0.000 0.758 155 E CB 1.572 31.348 29.700 0.126 0.000 1.170 155 E HN 0.554 nan 8.360 nan 0.000 0.415 156 K N 2.921 123.383 120.400 0.103 0.000 2.228 156 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 156 K C 0.104 176.770 176.600 0.110 0.000 1.051 156 K CA 0.384 56.725 56.287 0.090 0.000 0.960 156 K CB 0.057 32.612 32.500 0.091 0.000 0.743 156 K HN 0.373 nan 8.250 nan 0.000 0.458 157 E N 1.787 122.073 120.200 0.143 0.000 2.392 157 E HA 0.028 4.378 4.350 -0.000 0.000 0.259 157 E C -1.782 174.870 176.600 0.088 0.000 1.108 157 E CA -2.047 54.450 56.400 0.161 0.000 0.916 157 E CB 0.603 30.406 29.700 0.172 0.000 0.989 157 E HN 0.058 nan 8.360 nan 0.000 0.432 158 P HA -0.012 nan 4.420 nan 0.000 0.225 158 P C 0.532 177.770 177.300 -0.104 0.000 1.156 158 P CA 1.004 64.114 63.100 0.016 0.000 0.787 158 P CB 0.004 31.735 31.700 0.051 0.000 0.802 159 I N -3.579 116.845 120.570 -0.243 0.000 2.569 159 I HA 0.635 4.805 4.170 -0.000 0.000 0.296 159 I C -2.804 173.184 176.117 -0.214 0.000 1.028 159 I CA -3.297 57.832 61.300 -0.285 0.000 1.082 159 I CB 2.351 40.072 38.000 -0.464 0.000 1.264 159 I HN -0.332 nan 8.210 nan 0.000 0.429 160 P HA 0.326 nan 4.420 nan 0.000 0.307 160 P C 0.697 177.895 177.300 -0.171 0.000 1.306 160 P CA 0.608 63.609 63.100 -0.164 0.000 0.742 160 P CB 0.716 32.237 31.700 -0.297 0.000 1.349 161 G N -2.641 106.103 108.800 -0.094 0.000 2.268 161 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.240 161 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.240 161 G C 0.748 175.581 174.900 -0.112 0.000 1.010 161 G CA 0.383 45.431 45.100 -0.087 0.000 0.618 161 G HN 0.948 nan 8.290 nan 0.000 0.516 162 G N 0.578 109.233 108.800 -0.242 0.000 2.582 162 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.288 162 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.288 162 G C 0.776 175.439 174.900 -0.395 0.000 1.247 162 G CA 0.920 45.756 45.100 -0.439 0.000 0.972 162 G HN 1.042 nan 8.290 nan 0.000 0.557 163 N N 0.158 118.807 118.700 -0.085 0.000 2.416 163 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 163 N C 2.444 177.975 175.510 0.035 0.000 1.036 163 N CA 1.533 54.627 53.050 0.073 0.000 0.901 163 N CB -0.422 38.140 38.487 0.124 0.000 0.976 163 N HN 0.601 nan 8.380 nan 0.000 0.444 164 T N 2.077 116.642 114.554 0.019 0.000 2.635 164 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 164 T C 1.744 176.467 174.700 0.040 0.000 1.040 164 T CA 1.778 63.901 62.100 0.037 0.000 1.156 164 T CB -0.199 68.695 68.868 0.043 0.000 0.863 164 T HN 0.522 nan 8.240 nan 0.000 0.430 165 K N 1.598 122.013 120.400 0.025 0.000 2.519 165 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 165 K C 1.584 178.239 176.600 0.090 0.000 1.041 165 K CA 1.113 57.430 56.287 0.050 0.000 0.954 165 K CB -0.481 32.035 32.500 0.027 0.000 0.774 165 K HN 0.331 nan 8.250 nan 0.000 0.480 166 L N 0.427 121.698 121.223 0.080 0.000 2.585 166 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 166 L C 0.747 177.645 176.870 0.048 0.000 1.113 166 L CA -0.479 54.406 54.840 0.076 0.000 0.876 166 L CB 0.040 42.152 42.059 0.089 0.000 1.072 166 L HN 0.152 nan 8.230 nan 0.000 0.468 167 A N 1.027 123.880 122.820 0.055 0.000 2.522 167 A HA 0.453 4.773 4.320 -0.000 0.000 0.256 167 A C 0.873 178.484 177.584 0.046 0.000 1.086 167 A CA 0.587 52.658 52.037 0.057 0.000 0.763 167 A CB 0.126 19.163 19.000 0.062 0.000 1.024 167 A HN 0.326 nan 8.150 nan 0.000 0.502 168 A N 2.679 125.523 122.820 0.041 0.000 2.631 168 A HA 0.561 4.881 4.320 -0.000 0.000 0.294 168 A C 1.096 178.699 177.584 0.031 0.000 1.156 168 A CA 0.587 52.638 52.037 0.024 0.000 0.963 168 A CB -0.288 18.711 19.000 -0.002 0.000 1.202 168 A HN 1.120 nan 8.150 nan 0.000 0.523 169 G N -0.189 108.640 108.800 0.049 0.000 2.606 169 G HA2 0.548 4.508 3.960 -0.000 0.000 0.213 169 G HA3 0.548 4.508 3.960 -0.000 0.000 0.213 169 G C 0.556 175.488 174.900 0.053 0.000 2.020 169 G CA 0.383 45.514 45.100 0.051 0.000 0.814 169 G HN 1.191 nan 8.290 nan 0.000 0.685 170 G N -1.379 107.460 108.800 0.066 0.000 2.550 170 G HA2 0.470 4.430 3.960 -0.000 0.000 0.293 170 G HA3 0.470 4.430 3.960 -0.000 0.000 0.293 170 G C -1.589 173.367 174.900 0.093 0.000 1.402 170 G CA -0.606 44.545 45.100 0.084 0.000 0.784 170 G HN 0.441 nan 8.290 nan 0.000 0.482 171 M N 1.357 121.029 119.600 0.120 0.000 2.125 171 M HA 0.359 4.839 4.480 -0.000 0.000 0.321 171 M C -0.733 175.624 176.300 0.097 0.000 0.983 171 M CA -0.555 54.807 55.300 0.103 0.000 0.934 171 M CB 0.753 33.414 32.600 0.101 0.000 1.542 171 M HN 0.589 nan 8.290 nan 0.000 0.424 172 N N 3.036 121.776 118.700 0.066 0.000 2.497 172 N HA 0.561 5.301 4.740 -0.000 0.000 0.271 172 N C -1.099 174.389 175.510 -0.037 0.000 1.142 172 N CA -0.199 52.879 53.050 0.046 0.000 0.965 172 N CB 1.048 39.568 38.487 0.055 0.000 1.077 172 N HN 0.661 nan 8.380 nan 0.000 0.462 173 A N 1.098 123.858 122.820 -0.101 0.000 2.540 173 A HA 0.692 5.012 4.320 -0.000 0.000 0.297 173 A C -1.283 176.251 177.584 -0.085 0.000 1.056 173 A CA -0.693 51.248 52.037 -0.160 0.000 0.700 173 A CB 1.157 19.968 19.000 -0.316 0.000 1.280 173 A HN 0.644 nan 8.150 nan 0.000 0.398 174 A N 1.572 124.369 122.820 -0.038 0.000 2.305 174 A HA 0.725 5.045 4.320 -0.000 0.000 0.322 174 A C 0.273 177.861 177.584 0.006 0.000 1.187 174 A CA -0.047 51.992 52.037 0.004 0.000 0.825 174 A CB -0.180 18.825 19.000 0.008 0.000 1.164 174 A HN 1.263 nan 8.150 nan 0.000 0.498 175 E N 0.423 120.643 120.200 0.032 0.000 2.257 175 E HA -0.158 4.192 4.350 -0.000 0.000 0.217 175 E C 0.119 176.742 176.600 0.038 0.000 1.248 175 E CA 0.887 57.308 56.400 0.034 0.000 0.691 175 E CB -1.712 27.999 29.700 0.019 0.000 1.185 175 E HN 1.012 nan 8.360 nan 0.000 0.377 176 T N -3.873 110.724 114.554 0.071 0.000 2.948 176 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 176 T C 1.271 176.035 174.700 0.106 0.000 1.019 176 T CA -0.102 62.051 62.100 0.088 0.000 1.013 176 T CB 1.907 70.852 68.868 0.128 0.000 1.117 176 T HN 0.176 nan 8.240 nan 0.000 0.533 177 K N -0.051 120.409 120.400 0.099 0.000 2.026 177 K HA 0.105 4.425 4.320 -0.000 0.000 0.208 177 K C -0.324 176.324 176.600 0.079 0.000 1.048 177 K CA 1.636 57.969 56.287 0.077 0.000 0.929 177 K CB -2.415 30.123 32.500 0.063 0.000 0.713 177 K HN 0.725 nan 8.250 nan 0.000 0.439 178 P HA -0.087 nan 4.420 nan 0.000 0.223 178 P C 1.119 178.440 177.300 0.035 0.000 1.151 178 P CA 0.690 63.821 63.100 0.051 0.000 0.787 178 P CB 0.155 31.869 31.700 0.023 0.000 0.788 179 Q N -0.852 118.998 119.800 0.083 0.000 2.369 179 Q HA -0.013 4.327 4.340 -0.000 0.000 0.206 179 Q C 1.995 178.018 176.000 0.038 0.000 0.963 179 Q CA 1.060 56.898 55.803 0.058 0.000 0.894 179 Q CB -0.377 28.424 28.738 0.103 0.000 0.965 179 Q HN 0.206 nan 8.270 nan 0.000 0.475 180 A N 0.951 123.794 122.820 0.039 0.000 1.970 180 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 180 A C 1.806 179.401 177.584 0.018 0.000 1.170 180 A CA 0.827 52.881 52.037 0.028 0.000 0.645 180 A CB 0.059 19.077 19.000 0.031 0.000 0.816 180 A HN 0.063 nan 8.150 nan 0.000 0.447 181 K N -0.122 120.287 120.400 0.015 0.000 2.243 181 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 181 K C 1.340 177.941 176.600 0.000 0.000 1.051 181 K CA 0.572 56.863 56.287 0.007 0.000 0.970 181 K CB -0.154 32.349 32.500 0.005 0.000 0.755 181 K HN 0.479 nan 8.250 nan 0.000 0.465 182 L N 0.194 121.415 121.223 -0.004 0.000 2.567 182 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 182 L C 0.554 177.423 176.870 -0.001 0.000 1.119 182 L CA 0.124 54.959 54.840 -0.008 0.000 0.871 182 L CB -0.194 41.852 42.059 -0.021 0.000 1.036 182 L HN 0.275 nan 8.230 nan 0.000 0.459 183 G N 1.966 110.769 108.800 0.005 0.000 2.368 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.290 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.290 183 G C -0.184 174.723 174.900 0.011 0.000 1.098 183 G CA -0.274 44.831 45.100 0.009 0.000 1.073 183 G HN 0.269 nan 8.290 nan 0.000 0.511 184 I N 0.987 121.567 120.570 0.016 0.000 2.330 184 I HA 0.502 4.672 4.170 -0.000 0.000 0.286 184 I C 0.779 176.912 176.117 0.026 0.000 1.025 184 I CA -0.075 61.236 61.300 0.020 0.000 1.197 184 I CB 1.073 39.087 38.000 0.022 0.000 1.358 184 I HN 0.479 nan 8.210 nan 0.000 0.467 185 E N 5.025 125.238 120.200 0.022 0.000 2.052 185 E HA 0.269 4.619 4.350 -0.000 0.000 0.283 185 E C -0.921 175.694 176.600 0.025 0.000 1.071 185 E CA -0.518 55.895 56.400 0.022 0.000 0.851 185 E CB 1.084 30.794 29.700 0.017 0.000 1.066 185 E HN 0.584 nan 8.360 nan 0.000 0.396 186 D N 1.293 121.711 120.400 0.030 0.000 2.490 186 D HA 0.544 5.184 4.640 -0.000 0.000 0.232 186 D C -0.717 175.598 176.300 0.026 0.000 1.053 186 D CA -0.524 53.495 54.000 0.032 0.000 0.914 186 D CB 1.142 41.969 40.800 0.045 0.000 1.431 186 D HN 0.200 nan 8.370 nan 0.000 0.483 187 K N 1.494 121.907 120.400 0.022 0.000 2.477 187 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 187 K C 0.455 177.063 176.600 0.014 0.000 0.952 187 K CA -0.723 55.574 56.287 0.016 0.000 0.826 187 K CB 2.012 34.520 32.500 0.013 0.000 1.331 187 K HN 0.328 nan 8.250 nan 0.000 0.437 188 K N 0.708 121.114 120.400 0.010 0.000 2.280 188 K HA -0.202 4.118 4.320 -0.000 0.000 0.202 188 K C 1.743 178.348 176.600 0.007 0.000 1.047 188 K CA 1.314 57.605 56.287 0.006 0.000 0.942 188 K CB 0.207 32.708 32.500 0.001 0.000 0.739 188 K HN 0.343 nan 8.250 nan 0.000 0.457 189 Q N 1.278 121.082 119.800 0.007 0.000 2.049 189 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 189 Q C 1.804 177.809 176.000 0.009 0.000 0.971 189 Q CA 1.338 57.145 55.803 0.007 0.000 0.833 189 Q CB -0.092 28.649 28.738 0.006 0.000 0.896 189 Q HN 0.236 nan 8.270 nan 0.000 0.434 190 I N 0.126 120.702 120.570 0.011 0.000 2.151 190 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 190 I C 2.520 178.646 176.117 0.015 0.000 1.080 190 I CA 1.751 63.059 61.300 0.013 0.000 1.339 190 I CB -0.446 37.563 38.000 0.015 0.000 1.039 190 I HN 0.353 nan 8.210 nan 0.000 0.409 191 M N 0.558 120.168 119.600 0.018 0.000 2.149 191 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 191 M C 2.305 178.617 176.300 0.019 0.000 1.064 191 M CA 1.961 57.273 55.300 0.021 0.000 1.102 191 M CB -0.120 32.493 32.600 0.022 0.000 1.369 191 M HN 0.155 nan 8.290 nan 0.000 0.408 192 I N 0.496 121.074 120.570 0.014 0.000 2.113 192 I HA -0.342 3.828 4.170 -0.000 0.000 0.238 192 I C 1.991 178.112 176.117 0.008 0.000 1.070 192 I CA 1.560 62.866 61.300 0.011 0.000 1.332 192 I CB -0.811 37.193 38.000 0.007 0.000 1.044 192 I HN 0.280 nan 8.210 nan 0.000 0.402 193 D N 0.951 121.355 120.400 0.007 0.000 2.133 193 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 193 D C 1.773 178.076 176.300 0.005 0.000 1.001 193 D CA 1.636 55.638 54.000 0.004 0.000 0.844 193 D CB -0.500 40.303 40.800 0.005 0.000 0.944 193 D HN 0.328 nan 8.370 nan 0.000 0.447 194 D N -0.297 120.108 120.400 0.009 0.000 2.104 194 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 194 D C 2.064 178.371 176.300 0.011 0.000 0.994 194 D CA 1.483 55.489 54.000 0.010 0.000 0.830 194 D CB -0.579 40.231 40.800 0.016 0.000 0.959 194 D HN 0.174 nan 8.370 nan 0.000 0.452 195 T N 0.909 115.473 114.554 0.017 0.000 2.622 195 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 195 T C 1.960 176.664 174.700 0.006 0.000 1.047 195 T CA 1.245 63.359 62.100 0.023 0.000 1.159 195 T CB -0.182 68.702 68.868 0.027 0.000 0.863 195 T HN 0.082 nan 8.240 nan 0.000 0.422 196 M N 1.439 121.038 119.600 -0.002 0.000 2.108 196 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 196 M C 2.897 179.187 176.300 -0.016 0.000 1.066 196 M CA 2.090 57.383 55.300 -0.012 0.000 1.107 196 M CB -1.438 31.155 32.600 -0.010 0.000 1.356 196 M HN 0.439 nan 8.290 nan 0.000 0.406 197 K N 0.407 120.801 120.400 -0.010 0.000 2.032 197 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 197 K C 2.253 178.842 176.600 -0.018 0.000 1.048 197 K CA 1.871 58.151 56.287 -0.012 0.000 0.927 197 K CB -1.968 30.527 32.500 -0.007 0.000 0.712 197 K HN 0.592 nan 8.250 nan 0.000 0.441 198 G N 0.170 108.962 108.800 -0.014 0.000 2.484 198 G HA2 0.149 4.109 3.960 -0.000 0.000 0.218 198 G HA3 0.149 4.109 3.960 -0.000 0.000 0.218 198 G C 1.488 176.367 174.900 -0.036 0.000 1.130 198 G CA 0.853 45.940 45.100 -0.021 0.000 0.784 198 G HN 0.778 nan 8.290 nan 0.000 0.543 199 G N -0.343 108.434 108.800 -0.039 0.000 3.383 199 G HA2 0.325 4.285 3.960 -0.000 0.000 0.251 199 G HA3 0.325 4.285 3.960 -0.000 0.000 0.251 199 G C 0.684 175.521 174.900 -0.105 0.000 1.203 199 G CA -0.571 44.486 45.100 -0.072 0.000 0.852 199 G HN 0.313 nan 8.290 nan 0.000 0.531 200 R N 0.567 121.019 120.500 -0.080 0.000 3.333 200 R HA -0.204 4.136 4.340 -0.000 0.000 0.256 200 R C 0.747 177.008 176.300 -0.065 0.000 1.010 200 R CA 0.623 56.680 56.100 -0.073 0.000 0.680 200 R CB -1.878 28.361 30.300 -0.102 0.000 1.102 200 R HN 0.659 nan 8.270 nan 0.000 0.440 201 N N -1.223 117.448 118.700 -0.049 0.000 2.644 201 N HA -0.270 4.470 4.740 -0.000 0.000 0.248 201 N C 0.763 176.245 175.510 -0.046 0.000 1.150 201 N CA 1.717 54.744 53.050 -0.039 0.000 0.727 201 N CB -1.241 37.231 38.487 -0.025 0.000 1.091 201 N HN 0.782 nan 8.380 nan 0.000 0.556 202 I N -3.482 117.045 120.570 -0.072 0.000 3.883 202 I HA 0.117 4.287 4.170 -0.000 0.000 0.326 202 I C 0.289 176.368 176.117 -0.063 0.000 1.283 202 I CA -0.362 60.898 61.300 -0.068 0.000 1.161 202 I CB -0.004 37.943 38.000 -0.088 0.000 1.012 202 I HN -0.189 nan 8.210 nan 0.000 0.421 203 N N 2.758 121.420 118.700 -0.064 0.000 2.267 203 N HA -0.033 4.707 4.740 -0.000 0.000 0.226 203 N C -0.210 175.270 175.510 -0.050 0.000 1.314 203 N CA 0.223 53.236 53.050 -0.063 0.000 0.887 203 N CB 0.179 38.631 38.487 -0.058 0.000 1.120 203 N HN 0.248 nan 8.380 nan 0.000 0.440 204 D N 0.303 120.668 120.400 -0.059 0.000 2.313 204 D HA 0.161 4.801 4.640 -0.000 0.000 0.239 204 D C -1.791 174.489 176.300 -0.033 0.000 1.142 204 D CA -2.156 51.817 54.000 -0.045 0.000 0.847 204 D CB 1.099 41.867 40.800 -0.052 0.000 1.082 204 D HN 0.229 nan 8.370 nan 0.000 0.480 205 P HA -0.174 nan 4.420 nan 0.000 0.215 205 P C 0.946 178.245 177.300 -0.002 0.000 1.157 205 P CA 1.036 64.129 63.100 -0.011 0.000 0.874 205 P CB 0.543 32.238 31.700 -0.008 0.000 0.790 206 E N -0.181 120.018 120.200 -0.000 0.000 2.085 206 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 206 E C 2.183 178.804 176.600 0.036 0.000 0.994 206 E CA 0.911 57.320 56.400 0.014 0.000 0.801 206 E CB -1.083 28.623 29.700 0.011 0.000 0.743 206 E HN 0.326 nan 8.360 nan 0.000 0.453 207 L N -0.383 120.856 121.223 0.027 0.000 2.313 207 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 207 L C 2.174 179.094 176.870 0.083 0.000 1.119 207 L CA 0.251 55.132 54.840 0.067 0.000 0.809 207 L CB -0.091 41.923 42.059 -0.075 0.000 0.933 207 L HN -0.011 nan 8.230 nan 0.000 0.449 208 V N -0.219 119.708 119.914 0.022 0.000 2.488 208 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 208 V C 2.425 178.538 176.094 0.031 0.000 1.046 208 V CA 1.386 63.696 62.300 0.016 0.000 1.053 208 V CB -0.276 31.542 31.823 -0.009 0.000 0.679 208 V HN 0.331 nan 8.190 nan 0.000 0.458 209 K N -0.040 120.377 120.400 0.027 0.000 2.032 209 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 209 K C 2.026 178.636 176.600 0.017 0.000 1.048 209 K CA 1.559 57.857 56.287 0.018 0.000 0.927 209 K CB -0.403 32.105 32.500 0.013 0.000 0.712 209 K HN 0.290 nan 8.250 nan 0.000 0.441 210 V N 1.595 121.534 119.914 0.042 0.000 2.427 210 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 210 V C 2.148 178.216 176.094 -0.042 0.000 1.051 210 V CA 1.329 63.625 62.300 -0.007 0.000 1.048 210 V CB -0.396 31.431 31.823 0.005 0.000 0.666 210 V HN 0.367 nan 8.190 nan 0.000 0.456 211 L N 0.127 121.381 121.223 0.052 0.000 1.971 211 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 211 L C 2.596 179.470 176.870 0.006 0.000 1.072 211 L CA 2.491 57.366 54.840 0.058 0.000 0.758 211 L CB -0.658 41.468 42.059 0.112 0.000 0.889 211 L HN 0.390 nan 8.230 nan 0.000 0.433 212 A N -0.166 122.661 122.820 0.012 0.000 1.841 212 A HA -0.241 4.079 4.320 -0.000 0.000 0.214 212 A C 1.881 179.454 177.584 -0.018 0.000 1.195 212 A CA 1.875 53.913 52.037 0.001 0.000 0.611 212 A CB -0.781 18.223 19.000 0.007 0.000 0.835 212 A HN 0.534 nan 8.150 nan 0.000 0.443 213 N N 0.886 119.572 118.700 -0.023 0.000 2.061 213 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 213 N C 1.084 176.563 175.510 -0.051 0.000 1.030 213 N CA 1.701 54.731 53.050 -0.033 0.000 0.856 213 N CB -0.490 37.977 38.487 -0.032 0.000 1.023 213 N HN 0.504 nan 8.380 nan 0.000 0.424 214 N N -0.035 118.618 118.700 -0.079 0.000 2.412 214 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 214 N C 1.548 177.009 175.510 -0.083 0.000 1.101 214 N CA 0.413 53.401 53.050 -0.103 0.000 0.881 214 N CB -0.211 38.172 38.487 -0.174 0.000 0.969 214 N HN 0.278 nan 8.380 nan 0.000 0.459 215 S N 0.723 116.386 115.700 -0.062 0.000 2.427 215 S HA -0.292 4.178 4.470 -0.000 0.000 0.231 215 S C 2.144 176.710 174.600 -0.056 0.000 1.045 215 S CA 2.077 60.245 58.200 -0.053 0.000 1.154 215 S CB -1.126 62.045 63.200 -0.048 0.000 1.093 215 S HN 0.300 nan 8.310 nan 0.000 0.422 216 S N 1.949 117.613 115.700 -0.059 0.000 2.378 216 S HA -0.293 4.177 4.470 -0.000 0.000 0.229 216 S C 1.731 176.326 174.600 -0.009 0.000 1.052 216 S CA 2.191 60.363 58.200 -0.047 0.000 1.084 216 S CB -1.464 61.721 63.200 -0.025 0.000 0.950 216 S HN 0.616 nan 8.310 nan 0.000 0.440 217 D N 0.288 120.685 120.400 -0.006 0.000 2.158 217 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 217 D C 2.290 178.634 176.300 0.073 0.000 0.995 217 D CA 1.308 55.318 54.000 0.016 0.000 0.846 217 D CB -0.543 40.236 40.800 -0.035 0.000 0.941 217 D HN 0.439 nan 8.370 nan 0.000 0.456 218 S N -0.113 115.618 115.700 0.052 0.000 2.356 218 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 218 S C 1.959 176.670 174.600 0.185 0.000 1.032 218 S CA 0.288 58.576 58.200 0.147 0.000 1.005 218 S CB -0.033 63.202 63.200 0.059 0.000 0.867 218 S HN 0.222 nan 8.310 nan 0.000 0.449 219 I N 2.391 123.006 120.570 0.075 0.000 2.194 219 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 219 I C 1.734 177.910 176.117 0.098 0.000 1.093 219 I CA 1.611 62.946 61.300 0.059 0.000 1.355 219 I CB -1.408 36.576 38.000 -0.026 0.000 1.046 219 I HN 0.219 nan 8.210 nan 0.000 0.413 220 D N -1.075 119.392 120.400 0.112 0.000 2.149 220 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 220 D C 1.872 178.264 176.300 0.154 0.000 0.972 220 D CA 0.690 54.758 54.000 0.113 0.000 0.835 220 D CB -0.353 40.505 40.800 0.095 0.000 0.966 220 D HN 0.404 nan 8.370 nan 0.000 0.476 221 W N 1.512 122.808 121.300 -0.007 0.000 2.354 221 W HA -0.077 4.583 4.660 -0.000 0.000 0.315 221 W C 1.877 178.393 176.519 -0.005 0.000 1.206 221 W CA 1.134 58.473 57.345 -0.009 0.000 1.290 221 W CB -0.602 28.847 29.460 -0.019 0.000 1.152 221 W HN -0.085 nan 8.180 nan 0.000 0.489 222 L N -0.270 120.906 121.223 -0.079 0.000 1.989 222 L HA -0.292 4.048 4.340 -0.000 0.000 0.211 222 L C 2.459 179.245 176.870 -0.139 0.000 1.071 222 L CA 2.081 56.788 54.840 -0.221 0.000 0.749 222 L CB -1.489 40.520 42.059 -0.083 0.000 0.890 222 L HN -0.053 nan 8.230 nan 0.000 0.431 223 T N -0.752 113.787 114.554 -0.024 0.000 2.597 223 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 223 T C 2.012 176.696 174.700 -0.026 0.000 1.053 223 T CA 2.008 64.111 62.100 0.005 0.000 1.165 223 T CB -0.402 68.493 68.868 0.044 0.000 0.863 223 T HN 0.486 nan 8.240 nan 0.000 0.427 224 S N 0.266 115.948 115.700 -0.030 0.000 2.488 224 S HA -0.076 4.394 4.470 -0.000 0.000 0.246 224 S C 1.660 176.207 174.600 -0.088 0.000 0.992 224 S CA 1.114 59.292 58.200 -0.037 0.000 0.963 224 S CB -0.504 62.697 63.200 0.003 0.000 0.754 224 S HN 0.488 nan 8.310 nan 0.000 0.519 225 M N -0.206 119.301 119.600 -0.157 0.000 2.356 225 M HA 0.330 4.810 4.480 -0.000 0.000 0.262 225 M C 1.273 177.505 176.300 -0.115 0.000 1.097 225 M CA 0.571 55.765 55.300 -0.176 0.000 0.991 225 M CB 1.037 33.447 32.600 -0.317 0.000 1.450 225 M HN 0.533 nan 8.290 nan 0.000 0.495 226 G N 0.112 108.870 108.800 -0.069 0.000 2.192 226 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.193 226 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.193 226 G C 0.133 175.055 174.900 0.037 0.000 0.999 226 G CA -0.165 44.926 45.100 -0.015 0.000 0.659 226 G HN 0.596 nan 8.290 nan 0.000 0.503 227 A N -0.150 122.671 122.820 0.000 0.000 2.332 227 A HA 0.605 4.925 4.320 -0.000 0.000 0.258 227 A C -0.243 177.488 177.584 0.245 0.000 1.087 227 A CA 0.412 52.516 52.037 0.111 0.000 0.802 227 A CB 0.600 19.569 19.000 -0.052 0.000 1.042 227 A HN 0.218 nan 8.150 nan 0.000 0.489 228 D N 1.540 122.207 120.400 0.445 0.000 2.420 228 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 228 D C -0.735 175.651 176.300 0.143 0.000 1.185 228 D CA -0.071 54.021 54.000 0.154 0.000 0.904 228 D CB 0.704 41.519 40.800 0.026 0.000 1.102 228 D HN 0.258 nan 8.370 nan 0.000 0.534 229 M N 2.814 122.504 119.600 0.149 0.000 2.999 229 M HA 0.182 4.662 4.480 -0.000 0.000 0.206 229 M C 0.629 177.007 176.300 0.130 0.000 1.111 229 M CA -0.137 55.263 55.300 0.167 0.000 0.946 229 M CB 0.228 32.956 32.600 0.213 0.000 1.330 229 M HN 0.314 nan 8.290 nan 0.000 0.533 230 T N -4.195 110.376 114.554 0.029 0.000 3.016 230 T HA 0.136 4.486 4.350 -0.000 0.000 0.271 230 T C 0.149 174.790 174.700 -0.097 0.000 0.968 230 T CA -0.274 61.805 62.100 -0.036 0.000 0.891 230 T CB 0.494 69.357 68.868 -0.010 0.000 1.149 230 T HN 0.292 nan 8.240 nan 0.000 0.524 231 D N 2.189 122.535 120.400 -0.089 0.000 2.312 231 D HA 0.396 5.036 4.640 -0.000 0.000 0.252 231 D C -0.411 175.792 176.300 -0.160 0.000 1.150 231 D CA -0.296 53.647 54.000 -0.094 0.000 0.870 231 D CB 1.278 42.042 40.800 -0.060 0.000 1.153 231 D HN 0.169 nan 8.370 nan 0.000 0.457 232 V N 3.470 123.279 119.914 -0.175 0.000 2.409 232 V HA 0.834 4.954 4.120 -0.000 0.000 0.291 232 V C 1.014 177.057 176.094 -0.085 0.000 1.020 232 V CA -0.644 61.534 62.300 -0.203 0.000 0.848 232 V CB 1.081 32.747 31.823 -0.263 0.000 0.990 232 V HN 0.648 nan 8.190 nan 0.000 0.430 233 G N 3.498 112.272 108.800 -0.043 0.000 3.175 233 G HA2 0.738 4.698 3.960 -0.000 0.000 0.255 233 G HA3 0.738 4.698 3.960 -0.000 0.000 0.255 233 G C -0.891 174.013 174.900 0.006 0.000 1.352 233 G CA -0.927 44.164 45.100 -0.015 0.000 1.037 233 G HN 0.764 nan 8.290 nan 0.000 0.556 234 R N -1.224 119.282 120.500 0.010 0.000 2.758 234 R HA 0.781 5.121 4.340 -0.000 0.000 0.265 234 R C -0.560 175.752 176.300 0.020 0.000 1.016 234 R CA -0.467 55.643 56.100 0.018 0.000 1.040 234 R CB 1.250 31.558 30.300 0.014 0.000 1.152 234 R HN 0.345 nan 8.270 nan 0.000 0.503 235 M N 1.395 121.008 119.600 0.022 0.000 2.501 235 M HA 0.376 4.856 4.480 -0.000 0.000 0.293 235 M C -0.153 176.153 176.300 0.009 0.000 1.192 235 M CA -0.869 54.441 55.300 0.018 0.000 0.886 235 M CB 2.098 34.713 32.600 0.025 0.000 1.710 235 M HN 0.922 nan 8.290 nan 0.000 0.457 236 G N -0.055 108.744 108.800 -0.001 0.000 2.441 236 G HA2 0.441 4.401 3.960 -0.000 0.000 0.243 236 G HA3 0.441 4.401 3.960 -0.000 0.000 0.243 236 G C 0.800 175.695 174.900 -0.008 0.000 1.281 236 G CA 0.658 45.754 45.100 -0.008 0.000 0.854 236 G HN 1.116 nan 8.290 nan 0.000 0.560 237 G N -0.073 108.724 108.800 -0.005 0.000 2.201 237 G HA2 0.212 4.172 3.960 -0.000 0.000 0.212 237 G HA3 0.212 4.172 3.960 -0.000 0.000 0.212 237 G C 0.437 175.340 174.900 0.005 0.000 0.994 237 G CA 0.319 45.417 45.100 -0.004 0.000 0.644 237 G HN 1.914 nan 8.290 nan 0.000 0.508 238 A N 0.689 123.515 122.820 0.010 0.000 2.288 238 A HA 0.770 5.090 4.320 -0.000 0.000 0.320 238 A C 0.887 178.480 177.584 0.015 0.000 1.217 238 A CA 0.726 52.774 52.037 0.017 0.000 0.840 238 A CB 1.064 20.080 19.000 0.026 0.000 1.179 238 A HN 1.583 nan 8.150 nan 0.000 0.504 239 S N 1.611 117.321 115.700 0.016 0.000 2.699 239 S HA 0.490 4.960 4.470 -0.000 0.000 0.251 239 S C 0.068 174.679 174.600 0.017 0.000 1.179 239 S CA -0.040 58.168 58.200 0.014 0.000 1.200 239 S CB -0.792 62.415 63.200 0.012 0.000 0.848 239 S HN 1.422 nan 8.310 nan 0.000 0.472 240 V N 0.066 119.992 119.914 0.021 0.000 3.276 240 V HA 0.360 4.480 4.120 -0.000 0.000 0.288 240 V C -1.924 174.187 176.094 0.029 0.000 1.727 240 V CA -1.032 61.283 62.300 0.024 0.000 1.022 240 V CB 1.773 33.614 31.823 0.029 0.000 1.162 240 V HN 0.402 nan 8.190 nan 0.000 0.483 241 N N 2.122 120.841 118.700 0.031 0.000 2.501 241 N HA 0.652 5.392 4.740 -0.000 0.000 0.245 241 N C -0.033 175.511 175.510 0.057 0.000 0.974 241 N CA -0.288 52.781 53.050 0.031 0.000 0.941 241 N CB 0.722 39.218 38.487 0.014 0.000 1.122 241 N HN 0.623 nan 8.380 nan 0.000 0.507 242 R N -0.037 120.514 120.500 0.084 0.000 2.494 242 R HA 0.213 4.553 4.340 -0.000 0.000 0.400 242 R C -0.690 175.769 176.300 0.264 0.000 0.856 242 R CA -0.408 55.800 56.100 0.179 0.000 1.112 242 R CB -0.305 30.084 30.300 0.150 0.000 1.697 242 R HN 0.166 nan 8.270 nan 0.000 0.544 243 S N 1.838 117.636 115.700 0.163 0.000 3.036 243 S HA 0.180 4.650 4.470 -0.000 0.000 0.301 243 S C -0.574 174.122 174.600 0.160 0.000 1.205 243 S CA -0.409 57.884 58.200 0.155 0.000 0.999 243 S CB -0.346 62.902 63.200 0.080 0.000 1.337 243 S HN 0.357 nan 8.310 nan 0.000 0.515 244 H N 3.711 122.803 119.070 0.038 0.000 2.928 244 H HA 0.364 4.920 4.556 -0.000 0.000 0.338 244 H C 0.797 176.154 175.328 0.047 0.000 1.047 244 H CA 0.528 56.601 56.048 0.041 0.000 1.435 244 H CB 0.392 30.184 29.762 0.051 0.000 1.428 244 H HN 0.617 nan 8.280 nan 0.000 0.590 245 R N 2.194 122.744 120.500 0.083 0.000 2.680 245 R HA 0.450 4.790 4.340 -0.000 0.000 0.269 245 R C -3.378 172.944 176.300 0.036 0.000 1.026 245 R CA -2.346 53.795 56.100 0.068 0.000 0.889 245 R CB 1.084 31.403 30.300 0.031 0.000 1.241 245 R HN 0.296 nan 8.270 nan 0.000 0.463 246 P HA 0.048 nan 4.420 nan 0.000 0.271 246 P C 0.459 177.708 177.300 -0.085 0.000 1.216 246 P CA -0.123 62.930 63.100 -0.079 0.000 0.771 246 P CB 0.809 32.348 31.700 -0.268 0.000 0.864 247 T N 0.515 115.015 114.554 -0.090 0.000 2.882 247 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 247 T C 1.026 175.682 174.700 -0.074 0.000 1.104 247 T CA 1.151 63.207 62.100 -0.074 0.000 1.118 247 T CB -0.952 67.868 68.868 -0.081 0.000 0.831 247 T HN 0.915 nan 8.240 nan 0.000 0.529 248 G N -1.683 107.061 108.800 -0.094 0.000 2.335 248 G HA2 0.500 4.460 3.960 -0.000 0.000 0.592 248 G HA3 0.500 4.460 3.960 -0.000 0.000 0.592 248 G C 0.197 175.041 174.900 -0.093 0.000 1.442 248 G CA -0.157 44.895 45.100 -0.080 0.000 0.976 248 G HN 1.078 nan 8.290 nan 0.000 0.652 249 G N -0.468 108.291 108.800 -0.067 0.000 3.038 249 G HA2 0.585 4.545 3.960 -0.000 0.000 0.197 249 G HA3 0.585 4.545 3.960 -0.000 0.000 0.197 249 G C 0.769 175.644 174.900 -0.041 0.000 1.925 249 G CA 1.963 47.033 45.100 -0.051 0.000 1.405 249 G HN 3.217 nan 8.290 nan 0.000 0.524 250 A N -1.612 121.175 122.820 -0.055 0.000 2.435 250 A HA 0.637 4.957 4.320 -0.000 0.000 0.302 250 A C 1.173 178.743 177.584 -0.023 0.000 0.914 250 A CA 1.233 53.244 52.037 -0.042 0.000 0.541 250 A CB -0.856 18.124 19.000 -0.033 0.000 1.493 250 A HN 2.697 nan 8.150 nan 0.000 0.528 251 G N -0.825 107.976 108.800 0.001 0.000 2.527 251 G HA2 0.189 4.149 3.960 -0.000 0.000 0.183 251 G HA3 0.189 4.149 3.960 -0.000 0.000 0.183 251 G C 1.137 176.095 174.900 0.095 0.000 0.167 251 G CA 0.764 45.886 45.100 0.036 0.000 1.085 251 G HN 2.360 nan 8.290 nan 0.000 0.502 252 V N 2.319 122.290 119.914 0.096 0.000 2.231 252 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 252 V C 2.984 179.144 176.094 0.111 0.000 1.054 252 V CA 2.771 65.148 62.300 0.129 0.000 1.015 252 V CB -1.497 30.391 31.823 0.109 0.000 0.638 252 V HN 1.370 nan 8.190 nan 0.000 0.444 253 G N -0.104 108.746 108.800 0.082 0.000 2.440 253 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 253 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 253 G C 1.733 176.673 174.900 0.067 0.000 1.154 253 G CA 1.719 46.861 45.100 0.069 0.000 0.767 253 G HN 0.937 nan 8.290 nan 0.000 0.552 254 A N 0.591 123.461 122.820 0.083 0.000 1.845 254 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 254 A C 2.137 179.780 177.584 0.098 0.000 1.195 254 A CA 2.185 54.275 52.037 0.088 0.000 0.616 254 A CB -1.025 18.040 19.000 0.108 0.000 0.832 254 A HN 0.523 nan 8.150 nan 0.000 0.443 255 H N -0.409 118.680 119.070 0.031 0.000 2.319 255 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 255 H C 1.837 177.182 175.328 0.028 0.000 1.097 255 H CA 2.251 58.315 56.048 0.027 0.000 1.285 255 H CB -0.379 29.397 29.762 0.023 0.000 1.368 255 H HN 0.110 nan 8.280 nan 0.000 0.495 256 V N 0.576 120.435 119.914 -0.091 0.000 2.379 256 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 256 V C 2.721 178.779 176.094 -0.060 0.000 1.044 256 V CA 1.410 63.632 62.300 -0.132 0.000 1.036 256 V CB -1.163 30.642 31.823 -0.032 0.000 0.664 256 V HN 0.702 nan 8.190 nan 0.000 0.453 257 A N -0.472 122.348 122.820 -0.000 0.000 1.851 257 A HA -0.331 3.989 4.320 -0.000 0.000 0.216 257 A C 2.163 179.780 177.584 0.055 0.000 1.195 257 A CA 2.344 54.401 52.037 0.032 0.000 0.622 257 A CB -0.739 18.273 19.000 0.020 0.000 0.831 257 A HN 0.498 nan 8.150 nan 0.000 0.444 258 Q N -0.200 119.614 119.800 0.024 0.000 2.112 258 Q HA -0.155 4.184 4.340 -0.000 0.000 0.206 258 Q C 2.095 178.131 176.000 0.061 0.000 0.987 258 Q CA 2.350 58.185 55.803 0.053 0.000 0.858 258 Q CB -0.868 27.891 28.738 0.034 0.000 0.905 258 Q HN 0.685 nan 8.270 nan 0.000 0.420 259 V N -1.173 118.705 119.914 -0.060 0.000 2.427 259 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 259 V C 1.984 178.044 176.094 -0.057 0.000 1.051 259 V CA 1.656 63.901 62.300 -0.091 0.000 1.048 259 V CB -0.418 31.286 31.823 -0.199 0.000 0.666 259 V HN 0.427 nan 8.190 nan 0.000 0.456 260 L N -0.842 120.354 121.223 -0.044 0.000 2.083 260 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 260 L C 2.601 179.503 176.870 0.053 0.000 1.083 260 L CA 2.398 57.218 54.840 -0.032 0.000 0.752 260 L CB -0.771 41.291 42.059 0.005 0.000 0.899 260 L HN 0.649 nan 8.230 nan 0.000 0.433 261 W N 1.982 123.248 121.300 -0.055 0.000 2.354 261 W HA -0.218 4.442 4.660 -0.000 0.000 0.315 261 W C 1.995 178.494 176.519 -0.034 0.000 1.206 261 W CA 1.847 59.173 57.345 -0.032 0.000 1.290 261 W CB -0.189 29.258 29.460 -0.022 0.000 1.152 261 W HN 0.287 nan 8.180 nan 0.000 0.489 262 D N 0.128 120.633 120.400 0.175 0.000 2.117 262 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 262 D C 1.757 178.010 176.300 -0.079 0.000 0.987 262 D CA 1.436 55.466 54.000 0.050 0.000 0.829 262 D CB -0.927 39.929 40.800 0.093 0.000 0.961 262 D HN 0.288 nan 8.370 nan 0.000 0.460 263 N N 1.160 119.812 118.700 -0.080 0.000 2.084 263 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 263 N C 1.937 177.367 175.510 -0.132 0.000 1.030 263 N CA 1.210 54.195 53.050 -0.109 0.000 0.849 263 N CB -0.180 38.225 38.487 -0.137 0.000 1.012 263 N HN 0.110 nan 8.380 nan 0.000 0.423 264 A N 1.513 124.238 122.820 -0.159 0.000 1.859 264 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 264 A C 2.619 180.047 177.584 -0.260 0.000 1.198 264 A CA 1.757 53.680 52.037 -0.190 0.000 0.629 264 A CB -1.048 17.820 19.000 -0.220 0.000 0.830 264 A HN 0.108 nan 8.150 nan 0.000 0.446 265 V N 0.248 119.914 119.914 -0.415 0.000 2.332 265 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 265 V C 2.569 178.544 176.094 -0.199 0.000 1.055 265 V CA 2.511 64.581 62.300 -0.383 0.000 1.038 265 V CB -0.703 30.814 31.823 -0.511 0.000 0.651 265 V HN 0.669 nan 8.190 nan 0.000 0.450 266 K N -0.048 120.263 120.400 -0.147 0.000 2.057 266 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 266 K C 1.305 177.860 176.600 -0.075 0.000 1.049 266 K CA 0.884 57.118 56.287 -0.088 0.000 0.931 266 K CB 0.076 32.535 32.500 -0.069 0.000 0.714 266 K HN 0.405 nan 8.250 nan 0.000 0.440 267 R N -0.676 119.777 120.500 -0.078 0.000 2.747 267 R HA 0.089 4.429 4.340 -0.000 0.000 0.278 267 R C 0.851 177.114 176.300 -0.062 0.000 1.153 267 R CA 0.359 56.427 56.100 -0.054 0.000 1.206 267 R CB -0.118 30.159 30.300 -0.039 0.000 1.161 267 R HN 0.194 nan 8.270 nan 0.000 0.589 268 G N 0.830 109.602 108.800 -0.047 0.000 3.882 268 G HA2 0.058 4.018 3.960 -0.000 0.000 0.283 268 G HA3 0.058 4.018 3.960 -0.000 0.000 0.283 268 G C -0.204 174.659 174.900 -0.063 0.000 1.283 268 G CA -0.377 44.690 45.100 -0.055 0.000 1.402 268 G HN 0.351 nan 8.290 nan 0.000 0.618 269 T N 0.917 115.420 114.554 -0.086 0.000 2.908 269 T HA 0.021 4.371 4.350 -0.000 0.000 0.301 269 T C 0.146 174.795 174.700 -0.085 0.000 1.019 269 T CA 0.409 62.460 62.100 -0.082 0.000 1.152 269 T CB 1.242 70.042 68.868 -0.114 0.000 0.966 269 T HN 0.354 nan 8.240 nan 0.000 0.540 270 D N 3.965 124.339 120.400 -0.044 0.000 2.494 270 D HA 0.169 4.809 4.640 -0.000 0.000 0.217 270 D C -0.113 176.183 176.300 -0.006 0.000 1.153 270 D CA -0.554 53.432 54.000 -0.022 0.000 0.954 270 D CB -0.349 40.455 40.800 0.006 0.000 1.034 270 D HN 0.426 nan 8.370 nan 0.000 0.518 271 I N 3.424 123.975 120.570 -0.033 0.000 2.395 271 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 271 I C 0.589 176.752 176.117 0.076 0.000 1.023 271 I CA -0.517 60.785 61.300 0.005 0.000 1.350 271 I CB 0.834 38.769 38.000 -0.109 0.000 1.409 271 I HN 0.056 nan 8.210 nan 0.000 0.507 272 R N 6.643 127.212 120.500 0.114 0.000 2.514 272 R HA 0.584 4.924 4.340 -0.000 0.000 0.296 272 R C -1.109 175.278 176.300 0.145 0.000 1.012 272 R CA -0.785 55.396 56.100 0.135 0.000 0.897 272 R CB 2.010 32.398 30.300 0.147 0.000 1.184 272 R HN 0.509 nan 8.270 nan 0.000 0.440 273 L N 2.267 123.582 121.223 0.153 0.000 2.454 273 L HA 0.279 4.619 4.340 -0.000 0.000 0.256 273 L C 0.429 177.376 176.870 0.128 0.000 1.136 273 L CA -0.666 54.258 54.840 0.140 0.000 0.804 273 L CB 0.497 42.640 42.059 0.139 0.000 1.181 273 L HN 0.782 nan 8.230 nan 0.000 0.469 274 N N 0.444 119.207 118.700 0.105 0.000 2.727 274 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 274 N C -0.863 174.664 175.510 0.028 0.000 1.048 274 N CA 0.700 53.790 53.050 0.066 0.000 0.714 274 N CB -1.081 37.464 38.487 0.097 0.000 0.959 274 N HN 0.498 nan 8.380 nan 0.000 0.544 275 S N 0.374 116.100 115.700 0.043 0.000 2.775 275 S HA 0.299 4.769 4.470 -0.000 0.000 0.277 275 S C -0.005 174.596 174.600 0.002 0.000 1.156 275 S CA -0.776 57.438 58.200 0.023 0.000 1.081 275 S CB 2.409 65.659 63.200 0.083 0.000 1.054 275 S HN 0.313 nan 8.310 nan 0.000 0.482 276 R N 2.833 123.312 120.500 -0.035 0.000 2.255 276 R HA 0.516 4.856 4.340 -0.000 0.000 0.326 276 R C -0.813 175.468 176.300 -0.031 0.000 0.986 276 R CA -0.412 55.679 56.100 -0.016 0.000 0.847 276 R CB 0.676 30.960 30.300 -0.025 0.000 1.111 276 R HN 0.437 nan 8.270 nan 0.000 0.452 277 V N 6.243 126.151 119.914 -0.009 0.000 2.521 277 V HA -0.009 4.111 4.120 -0.000 0.000 0.286 277 V C 1.153 177.250 176.094 0.006 0.000 1.034 277 V CA 0.189 62.480 62.300 -0.016 0.000 1.045 277 V CB 1.335 33.159 31.823 0.001 0.000 0.974 277 V HN 0.790 nan 8.190 nan 0.000 0.480 278 V N 2.395 122.317 119.914 0.013 0.000 3.605 278 V HA 0.512 4.632 4.120 -0.000 0.000 0.284 278 V C 0.424 176.525 176.094 0.012 0.000 1.386 278 V CA 0.043 62.360 62.300 0.028 0.000 1.053 278 V CB -0.015 31.854 31.823 0.076 0.000 0.857 278 V HN 0.764 nan 8.190 nan 0.000 0.436 279 R N -0.121 120.380 120.500 0.001 0.000 2.629 279 R HA 0.673 5.013 4.340 -0.000 0.000 0.266 279 R C -1.922 174.376 176.300 -0.004 0.000 1.051 279 R CA -0.591 55.505 56.100 -0.007 0.000 0.895 279 R CB 1.787 32.072 30.300 -0.026 0.000 1.246 279 R HN 0.261 nan 8.270 nan 0.000 0.459 280 I N 5.085 125.654 120.570 -0.001 0.000 2.354 280 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 280 I C -0.345 175.774 176.117 0.002 0.000 0.989 280 I CA -0.808 60.495 61.300 0.005 0.000 1.188 280 I CB 1.436 39.440 38.000 0.007 0.000 1.342 280 I HN 0.380 nan 8.210 nan 0.000 0.457 281 L N 7.099 128.327 121.223 0.008 0.000 2.292 281 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 281 L C 0.127 177.006 176.870 0.014 0.000 1.065 281 L CA -0.425 54.420 54.840 0.008 0.000 0.806 281 L CB 0.670 42.735 42.059 0.011 0.000 1.175 281 L HN 0.631 nan 8.230 nan 0.000 0.431 282 E N 1.425 121.630 120.200 0.008 0.000 2.393 282 E HA 0.415 4.765 4.350 -0.000 0.000 0.265 282 E C -1.173 175.435 176.600 0.012 0.000 0.941 282 E CA -0.772 55.635 56.400 0.012 0.000 0.801 282 E CB 2.090 31.793 29.700 0.004 0.000 1.313 282 E HN 0.586 nan 8.360 nan 0.000 0.435 283 D N 0.223 120.633 120.400 0.016 0.000 3.443 283 D HA 0.266 4.906 4.640 -0.000 0.000 0.199 283 D C 1.162 177.468 176.300 0.011 0.000 1.137 283 D CA 0.252 54.261 54.000 0.015 0.000 1.258 283 D CB -0.876 39.937 40.800 0.023 0.000 1.001 283 D HN 0.378 nan 8.370 nan 0.000 0.320 284 A N 0.334 123.162 122.820 0.013 0.000 1.822 284 A HA 0.238 4.558 4.320 -0.000 0.000 0.214 284 A C 2.297 179.886 177.584 0.008 0.000 1.245 284 A CA 2.852 54.895 52.037 0.010 0.000 0.608 284 A CB -1.527 17.481 19.000 0.014 0.000 0.896 284 A HN 0.761 nan 8.150 nan 0.000 0.457 285 S N -1.026 114.681 115.700 0.012 0.000 2.602 285 S HA 0.454 4.924 4.470 -0.000 0.000 0.246 285 S C 1.005 175.608 174.600 0.006 0.000 1.009 285 S CA 0.644 58.849 58.200 0.009 0.000 1.052 285 S CB -1.002 62.206 63.200 0.013 0.000 0.778 285 S HN 2.172 nan 8.310 nan 0.000 0.455 286 G N 1.304 110.107 108.800 0.005 0.000 2.417 286 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.291 286 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.291 286 G C -0.282 174.619 174.900 0.003 0.000 1.094 286 G CA -0.036 45.063 45.100 -0.001 0.000 1.146 286 G HN 0.575 nan 8.290 nan 0.000 0.519 287 K N 0.238 120.649 120.400 0.019 0.000 2.244 287 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 287 K C 0.515 177.139 176.600 0.039 0.000 0.951 287 K CA -0.822 55.489 56.287 0.040 0.000 0.826 287 K CB 1.869 34.410 32.500 0.069 0.000 1.108 287 K HN 0.089 nan 8.250 nan 0.000 0.433 288 V N 3.474 123.412 119.914 0.041 0.000 2.555 288 V HA 0.031 4.151 4.120 -0.000 0.000 0.286 288 V C 1.357 177.499 176.094 0.079 0.000 1.044 288 V CA 0.304 62.630 62.300 0.045 0.000 1.026 288 V CB 1.032 32.871 31.823 0.028 0.000 0.981 288 V HN 1.048 nan 8.190 nan 0.000 0.480 289 T N 0.493 115.085 114.554 0.063 0.000 2.954 289 T HA 0.546 4.896 4.350 -0.000 0.000 0.252 289 T C 0.638 175.376 174.700 0.064 0.000 0.983 289 T CA 0.492 62.633 62.100 0.067 0.000 0.941 289 T CB 0.862 69.760 68.868 0.050 0.000 1.141 289 T HN 1.134 nan 8.240 nan 0.000 0.500 290 G N 0.145 108.978 108.800 0.055 0.000 2.364 290 G HA2 0.496 4.456 3.960 -0.000 0.000 0.286 290 G HA3 0.496 4.456 3.960 -0.000 0.000 0.286 290 G C -2.242 172.681 174.900 0.038 0.000 1.241 290 G CA -0.007 45.124 45.100 0.052 0.000 0.887 290 G HN 0.428 nan 8.290 nan 0.000 0.484 291 V N 0.463 120.395 119.914 0.030 0.000 3.012 291 V HA 0.623 4.743 4.120 -0.000 0.000 0.307 291 V C -1.082 175.002 176.094 -0.016 0.000 1.166 291 V CA -0.834 61.471 62.300 0.008 0.000 0.974 291 V CB 2.042 33.872 31.823 0.012 0.000 1.040 291 V HN 0.788 nan 8.190 nan 0.000 0.428 292 L N 6.062 127.269 121.223 -0.027 0.000 2.262 292 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 292 L C -0.735 176.094 176.870 -0.068 0.000 1.035 292 L CA 0.103 54.920 54.840 -0.037 0.000 0.820 292 L CB 1.320 43.364 42.059 -0.025 0.000 1.204 292 L HN 0.483 nan 8.230 nan 0.000 0.424 293 V N 5.004 124.792 119.914 -0.210 0.000 2.732 293 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 293 V C -0.260 175.663 176.094 -0.285 0.000 1.053 293 V CA -0.877 61.217 62.300 -0.344 0.000 0.957 293 V CB 2.106 33.494 31.823 -0.724 0.000 1.018 293 V HN 0.753 nan 8.190 nan 0.000 0.452 294 K N 2.136 122.402 120.400 -0.223 0.000 2.616 294 K HA 0.594 4.914 4.320 -0.000 0.000 0.241 294 K C -0.184 176.300 176.600 -0.194 0.000 0.961 294 K CA -0.101 56.024 56.287 -0.270 0.000 0.942 294 K CB 1.029 33.322 32.500 -0.344 0.000 1.153 294 K HN 0.836 nan 8.250 nan 0.000 0.452 295 G N 2.498 111.258 108.800 -0.067 0.000 2.380 295 G HA2 0.067 4.027 3.960 -0.000 0.000 0.262 295 G HA3 0.067 4.027 3.960 -0.000 0.000 0.262 295 G C 0.265 175.074 174.900 -0.152 0.000 1.243 295 G CA -0.472 44.642 45.100 0.023 0.000 0.865 295 G HN 0.906 nan 8.290 nan 0.000 0.513 296 E N 1.384 121.414 120.200 -0.284 0.000 2.171 296 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 296 E C 0.754 176.907 176.600 -0.745 0.000 0.997 296 E CA 1.547 57.602 56.400 -0.574 0.000 0.810 296 E CB 0.018 29.232 29.700 -0.809 0.000 0.738 296 E HN 0.812 nan 8.360 nan 0.000 0.467 297 Y N -1.970 118.340 120.300 0.017 0.000 2.535 297 Y HA 0.077 4.627 4.550 -0.000 0.000 0.264 297 Y C 2.445 178.347 175.900 0.004 0.000 1.087 297 Y CA 0.739 58.846 58.100 0.012 0.000 1.285 297 Y CB 0.422 38.903 38.460 0.034 0.000 1.200 297 Y HN 0.100 nan 8.280 nan 0.000 0.514 298 T N -2.374 112.241 114.554 0.102 0.000 3.044 298 T HA 0.547 4.897 4.350 -0.000 0.000 0.250 298 T C 1.131 175.864 174.700 0.055 0.000 1.081 298 T CA 0.472 62.618 62.100 0.077 0.000 1.040 298 T CB -0.102 68.806 68.868 0.067 0.000 0.962 298 T HN 0.488 nan 8.240 nan 0.000 0.506 299 G N 0.702 109.492 108.800 -0.017 0.000 2.627 299 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 299 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 299 G C -0.881 173.971 174.900 -0.080 0.000 1.331 299 G CA -0.718 44.316 45.100 -0.110 0.000 0.891 299 G HN 0.456 nan 8.290 nan 0.000 0.539 300 Y N 0.605 120.944 120.300 0.064 0.000 2.425 300 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 300 Y C 0.865 176.845 175.900 0.134 0.000 1.157 300 Y CA 1.183 59.305 58.100 0.036 0.000 1.372 300 Y CB 0.704 39.166 38.460 0.005 0.000 1.253 300 Y HN 0.785 nan 8.280 nan 0.000 0.536 301 Y N -0.643 119.756 120.300 0.165 0.000 2.519 301 Y HA 0.670 5.220 4.550 0.000 0.000 0.336 301 Y C -1.912 174.040 175.900 0.087 0.000 1.089 301 Y CA -1.653 56.506 58.100 0.098 0.000 1.025 301 Y CB 0.337 38.834 38.460 0.062 0.000 1.318 301 Y HN 0.237 nan 8.280 nan 0.000 0.452 302 V N 5.428 125.463 119.914 0.202 0.000 2.432 302 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 302 V C 0.003 176.195 176.094 0.164 0.000 1.043 302 V CA -0.471 61.898 62.300 0.116 0.000 0.925 302 V CB 1.044 32.919 31.823 0.088 0.000 0.985 302 V HN 0.708 nan 8.190 nan 0.000 0.466 303 I N 5.017 125.652 120.570 0.109 0.000 2.389 303 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 303 I C 0.246 176.414 176.117 0.084 0.000 0.999 303 I CA -0.594 60.783 61.300 0.127 0.000 1.129 303 I CB 1.462 39.543 38.000 0.135 0.000 1.288 303 I HN 0.464 nan 8.210 nan 0.000 0.444 304 K N 5.071 125.517 120.400 0.078 0.000 2.322 304 K HA 0.697 5.017 4.320 -0.000 0.000 0.283 304 K C -0.724 175.917 176.600 0.068 0.000 1.042 304 K CA -0.062 56.264 56.287 0.064 0.000 0.958 304 K CB 1.179 33.712 32.500 0.056 0.000 0.984 304 K HN 0.815 nan 8.250 nan 0.000 0.473 305 A N 3.296 126.159 122.820 0.072 0.000 2.606 305 A HA 0.271 4.591 4.320 -0.000 0.000 0.293 305 A C -0.444 177.204 177.584 0.107 0.000 1.082 305 A CA -0.698 51.389 52.037 0.083 0.000 0.685 305 A CB 1.264 20.313 19.000 0.083 0.000 1.284 305 A HN 0.712 nan 8.150 nan 0.000 0.408 306 D N 0.265 120.741 120.400 0.127 0.000 2.149 306 D HA 0.333 4.973 4.640 -0.000 0.000 0.206 306 D C 0.890 177.378 176.300 0.314 0.000 0.967 306 D CA 2.055 56.172 54.000 0.195 0.000 0.848 306 D CB 0.293 41.178 40.800 0.140 0.000 0.998 306 D HN 0.827 nan 8.370 nan 0.000 0.474 307 A N -0.078 122.894 122.820 0.252 0.000 2.380 307 A HA 0.637 4.957 4.320 -0.000 0.000 0.315 307 A C -1.055 176.622 177.584 0.154 0.000 1.101 307 A CA -0.483 51.697 52.037 0.238 0.000 0.771 307 A CB 2.098 21.242 19.000 0.241 0.000 1.287 307 A HN -0.083 nan 8.150 nan 0.000 0.436 308 V N 2.128 122.131 119.914 0.148 0.000 2.443 308 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 308 V C -0.623 175.546 176.094 0.126 0.000 1.021 308 V CA -0.450 61.915 62.300 0.107 0.000 0.848 308 V CB 1.612 33.481 31.823 0.076 0.000 0.998 308 V HN 0.681 nan 8.190 nan 0.000 0.424 309 V N 6.787 126.765 119.914 0.107 0.000 2.394 309 V HA 0.481 4.601 4.120 -0.000 0.000 0.282 309 V C -0.036 176.115 176.094 0.094 0.000 1.031 309 V CA -0.389 61.982 62.300 0.118 0.000 0.881 309 V CB 1.674 33.552 31.823 0.092 0.000 0.982 309 V HN 0.670 nan 8.190 nan 0.000 0.451 310 I N 4.285 124.909 120.570 0.089 0.000 2.312 310 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 310 I C 0.753 176.918 176.117 0.080 0.000 1.008 310 I CA -0.026 61.318 61.300 0.074 0.000 1.226 310 I CB 1.485 39.520 38.000 0.058 0.000 1.371 310 I HN 0.688 nan 8.210 nan 0.000 0.468 311 A N 4.943 127.814 122.820 0.084 0.000 2.606 311 A HA 0.538 4.858 4.320 -0.000 0.000 0.290 311 A C 1.579 179.218 177.584 0.091 0.000 1.174 311 A CA 0.068 52.160 52.037 0.090 0.000 0.958 311 A CB 0.164 19.222 19.000 0.096 0.000 1.194 311 A HN 0.755 nan 8.150 nan 0.000 0.526 312 A N -0.368 122.506 122.820 0.089 0.000 2.277 312 A HA 0.406 4.726 4.320 -0.000 0.000 0.208 312 A C 1.642 179.288 177.584 0.103 0.000 1.202 312 A CA 1.295 53.392 52.037 0.100 0.000 0.762 312 A CB -1.242 17.817 19.000 0.097 0.000 0.770 312 A HN 2.156 nan 8.150 nan 0.000 0.487 313 G N -1.913 106.936 108.800 0.083 0.000 2.692 313 G HA2 0.141 4.101 3.960 -0.000 0.000 0.248 313 G HA3 0.141 4.101 3.960 -0.000 0.000 0.248 313 G C 0.610 175.525 174.900 0.026 0.000 1.340 313 G CA -0.196 44.938 45.100 0.057 0.000 0.896 313 G HN 1.428 nan 8.290 nan 0.000 0.570 314 G N -1.806 106.964 108.800 -0.050 0.000 2.510 314 G HA2 0.687 4.647 3.960 -0.000 0.000 0.280 314 G HA3 0.687 4.647 3.960 -0.000 0.000 0.280 314 G C 0.525 175.423 174.900 -0.003 0.000 1.386 314 G CA 0.426 45.458 45.100 -0.113 0.000 1.047 314 G HN 1.642 nan 8.290 nan 0.000 0.527 315 F N -2.541 117.343 119.950 -0.111 0.000 2.729 315 F HA 0.574 5.101 4.527 -0.000 0.000 0.315 315 F C 1.920 177.656 175.800 -0.107 0.000 1.102 315 F CA 0.083 58.025 58.000 -0.097 0.000 1.204 315 F CB -0.075 38.872 39.000 -0.088 0.000 1.052 315 F HN 0.387 nan 8.300 nan 0.000 0.551 316 A N 1.214 123.861 122.820 -0.287 0.000 1.997 316 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 316 A C 2.208 179.735 177.584 -0.096 0.000 1.172 316 A CA 2.186 54.092 52.037 -0.220 0.000 0.645 316 A CB -0.600 18.267 19.000 -0.221 0.000 0.813 316 A HN 0.350 nan 8.150 nan 0.000 0.454 317 K N 0.342 120.694 120.400 -0.080 0.000 2.217 317 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 317 K C 0.693 177.265 176.600 -0.046 0.000 1.051 317 K CA 0.713 56.961 56.287 -0.066 0.000 0.952 317 K CB -0.188 32.262 32.500 -0.084 0.000 0.736 317 K HN 0.438 nan 8.250 nan 0.000 0.453 318 N N 1.249 119.923 118.700 -0.043 0.000 2.807 318 N HA -0.030 4.710 4.740 -0.000 0.000 0.259 318 N C 0.133 175.625 175.510 -0.030 0.000 1.149 318 N CA 0.075 53.063 53.050 -0.103 0.000 1.042 318 N CB -0.082 38.284 38.487 -0.202 0.000 1.367 318 N HN 0.140 nan 8.380 nan 0.000 0.516 319 N N 2.210 120.898 118.700 -0.020 0.000 2.205 319 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 319 N C 1.211 176.725 175.510 0.007 0.000 1.015 319 N CA 1.406 54.462 53.050 0.011 0.000 0.862 319 N CB 0.194 38.693 38.487 0.020 0.000 0.986 319 N HN 0.558 nan 8.380 nan 0.000 0.429 320 E N -0.041 120.141 120.200 -0.030 0.000 2.023 320 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 320 E C 2.087 178.670 176.600 -0.029 0.000 1.003 320 E CA 0.947 57.325 56.400 -0.037 0.000 0.809 320 E CB -0.107 29.555 29.700 -0.063 0.000 0.755 320 E HN 0.325 nan 8.360 nan 0.000 0.449 321 R N 0.384 120.859 120.500 -0.043 0.000 2.083 321 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 321 R C 2.333 178.741 176.300 0.179 0.000 1.137 321 R CA 1.358 57.454 56.100 -0.006 0.000 0.951 321 R CB -0.358 29.885 30.300 -0.095 0.000 0.851 321 R HN 0.069 nan 8.270 nan 0.000 0.434 322 V N 0.351 120.411 119.914 0.243 0.000 2.490 322 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 322 V C 1.984 178.179 176.094 0.168 0.000 1.061 322 V CA 2.084 64.558 62.300 0.290 0.000 1.064 322 V CB -0.080 31.833 31.823 0.149 0.000 0.670 322 V HN 0.404 nan 8.190 nan 0.000 0.461 323 S N -1.061 114.684 115.700 0.075 0.000 2.515 323 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 323 S C 1.822 176.415 174.600 -0.012 0.000 0.987 323 S CA 0.691 58.904 58.200 0.022 0.000 0.936 323 S CB -0.103 63.101 63.200 0.007 0.000 0.766 323 S HN 0.609 nan 8.310 nan 0.000 0.528 324 K N -0.123 120.249 120.400 -0.047 0.000 2.186 324 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 324 K C 1.336 177.751 176.600 -0.308 0.000 1.052 324 K CA 0.940 57.102 56.287 -0.207 0.000 0.965 324 K CB -0.135 32.188 32.500 -0.295 0.000 0.746 324 K HN 0.411 nan 8.250 nan 0.000 0.457 325 Y N 0.883 121.160 120.300 -0.038 0.000 2.201 325 Y HA -0.016 4.534 4.550 -0.000 0.000 0.292 325 Y C 1.021 176.884 175.900 -0.061 0.000 1.119 325 Y CA 0.513 58.584 58.100 -0.049 0.000 1.127 325 Y CB 0.240 38.686 38.460 -0.024 0.000 1.019 325 Y HN -0.070 nan 8.280 nan 0.000 0.514 326 D N -0.111 120.356 120.400 0.112 0.000 2.446 326 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 326 D C -2.423 173.864 176.300 -0.022 0.000 1.137 326 D CA -2.538 51.469 54.000 0.012 0.000 0.890 326 D CB 1.480 42.273 40.800 -0.013 0.000 1.071 326 D HN -0.031 nan 8.370 nan 0.000 0.528 327 P HA -0.007 nan 4.420 nan 0.000 0.237 327 P C 0.989 178.276 177.300 -0.021 0.000 1.178 327 P CA 0.527 63.613 63.100 -0.023 0.000 0.766 327 P CB 0.405 32.092 31.700 -0.023 0.000 0.876 328 K N 0.246 120.619 120.400 -0.046 0.000 2.032 328 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 328 K C 1.622 178.177 176.600 -0.075 0.000 1.048 328 K CA 1.180 57.438 56.287 -0.048 0.000 0.927 328 K CB -0.763 31.676 32.500 -0.101 0.000 0.712 328 K HN 0.233 nan 8.250 nan 0.000 0.441 329 L N 1.426 122.521 121.223 -0.213 0.000 2.675 329 L HA -0.003 4.337 4.340 -0.000 0.000 0.238 329 L C 0.823 177.706 176.870 0.020 0.000 1.155 329 L CA 0.138 54.787 54.840 -0.317 0.000 0.881 329 L CB -0.495 41.347 42.059 -0.361 0.000 1.008 329 L HN 0.109 nan 8.230 nan 0.000 0.443 330 K N 1.027 121.476 120.400 0.081 0.000 2.383 330 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 330 K C 1.099 177.794 176.600 0.159 0.000 1.051 330 K CA 0.755 57.098 56.287 0.093 0.000 0.974 330 K CB 0.426 32.958 32.500 0.053 0.000 0.968 330 K HN 0.220 nan 8.250 nan 0.000 0.475 331 G N 3.829 112.704 108.800 0.125 0.000 2.143 331 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.249 331 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.249 331 G C -0.050 174.922 174.900 0.120 0.000 0.981 331 G CA -0.232 44.926 45.100 0.095 0.000 0.665 331 G HN 0.575 nan 8.290 nan 0.000 0.528 332 F N 0.824 120.752 119.950 -0.036 0.000 2.410 332 F HA 0.498 5.025 4.527 -0.000 0.000 0.334 332 F C 1.328 177.078 175.800 -0.083 0.000 1.134 332 F CA -0.123 57.843 58.000 -0.057 0.000 1.227 332 F CB 0.710 39.674 39.000 -0.060 0.000 1.194 332 F HN -0.080 nan 8.300 nan 0.000 0.571 333 K N 1.174 121.553 120.400 -0.035 0.000 2.117 333 K HA 0.662 4.982 4.320 -0.000 0.000 0.240 333 K C -0.550 175.942 176.600 -0.179 0.000 1.031 333 K CA -0.685 55.538 56.287 -0.108 0.000 0.909 333 K CB 0.990 33.416 32.500 -0.122 0.000 1.097 333 K HN 0.652 nan 8.250 nan 0.000 0.492 334 A N -0.216 122.467 122.820 -0.229 0.000 2.313 334 A HA 0.366 4.686 4.320 -0.000 0.000 0.323 334 A C 0.325 177.697 177.584 -0.352 0.000 1.133 334 A CA -0.543 51.359 52.037 -0.225 0.000 0.847 334 A CB 1.010 19.942 19.000 -0.113 0.000 1.308 334 A HN 0.773 nan 8.150 nan 0.000 0.475 335 T N -1.860 112.583 114.554 -0.184 0.000 3.085 335 T HA 0.218 4.568 4.350 -0.000 0.000 0.264 335 T C 0.209 174.935 174.700 0.043 0.000 1.019 335 T CA -0.204 61.887 62.100 -0.015 0.000 0.910 335 T CB -0.502 68.457 68.868 0.152 0.000 1.059 335 T HN 0.409 nan 8.240 nan 0.000 0.542 336 N N 2.177 120.871 118.700 -0.011 0.000 2.458 336 N HA 0.406 5.146 4.740 -0.000 0.000 0.271 336 N C -0.064 175.462 175.510 0.026 0.000 1.210 336 N CA -0.692 52.360 53.050 0.004 0.000 0.978 336 N CB 0.691 39.137 38.487 -0.069 0.000 1.206 336 N HN 0.676 nan 8.380 nan 0.000 0.536 337 H N -1.316 117.761 119.070 0.012 0.000 2.597 337 H HA 0.263 4.819 4.556 -0.000 0.000 0.370 337 H C -1.761 173.596 175.328 0.049 0.000 1.281 337 H CA -1.100 54.966 56.048 0.030 0.000 1.422 337 H CB 0.176 29.991 29.762 0.090 0.000 1.524 337 H HN 0.398 nan 8.280 nan 0.000 0.607 338 P HA -0.034 nan 4.420 nan 0.000 0.230 338 P C 0.764 178.004 177.300 -0.101 0.000 1.158 338 P CA 1.600 64.690 63.100 -0.017 0.000 0.769 338 P CB -0.017 31.837 31.700 0.256 0.000 0.807 339 G N -0.470 108.077 108.800 -0.422 0.000 3.453 339 G HA2 0.322 4.282 3.960 -0.000 0.000 0.263 339 G HA3 0.322 4.282 3.960 -0.000 0.000 0.263 339 G C 0.641 175.466 174.900 -0.126 0.000 1.060 339 G CA 0.039 45.106 45.100 -0.054 0.000 0.793 339 G HN 0.319 nan 8.290 nan 0.000 0.532 340 A N 1.341 123.949 122.820 -0.354 0.000 3.037 340 A HA 0.480 4.801 4.320 -0.000 0.000 0.272 340 A C 1.563 179.134 177.584 -0.022 0.000 1.723 340 A CA 0.597 52.565 52.037 -0.114 0.000 1.413 340 A CB -0.560 18.350 19.000 -0.151 0.000 1.112 340 A HN 0.343 nan 8.150 nan 0.000 0.606 341 T N -3.525 111.066 114.554 0.062 0.000 2.985 341 T HA 0.450 4.800 4.350 -0.000 0.000 0.254 341 T C 1.295 176.023 174.700 0.048 0.000 1.021 341 T CA 0.958 63.080 62.100 0.037 0.000 0.957 341 T CB 0.389 69.369 68.868 0.187 0.000 1.047 341 T HN 1.733 nan 8.240 nan 0.000 0.511 342 G N 1.487 110.374 108.800 0.145 0.000 2.218 342 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 342 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 342 G C 0.587 175.563 174.900 0.126 0.000 0.994 342 G CA 0.293 45.470 45.100 0.128 0.000 0.637 342 G HN 0.421 nan 8.290 nan 0.000 0.505 343 D N 0.942 121.454 120.400 0.187 0.000 2.192 343 D HA -0.191 4.449 4.640 -0.000 0.000 0.189 343 D C 2.438 178.798 176.300 0.100 0.000 1.007 343 D CA 2.227 56.322 54.000 0.158 0.000 0.859 343 D CB -0.959 39.928 40.800 0.146 0.000 0.936 343 D HN 0.701 nan 8.370 nan 0.000 0.447 344 G N 0.432 109.290 108.800 0.096 0.000 2.462 344 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 344 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 344 G C 1.493 176.426 174.900 0.055 0.000 1.121 344 G CA 0.196 45.341 45.100 0.074 0.000 0.758 344 G HN 0.203 nan 8.290 nan 0.000 0.559 345 L N 0.653 121.906 121.223 0.051 0.000 2.102 345 L HA 0.067 4.407 4.340 -0.000 0.000 0.202 345 L C 2.175 179.050 176.870 0.009 0.000 1.076 345 L CA 1.705 56.557 54.840 0.020 0.000 0.761 345 L CB -0.852 41.205 42.059 -0.002 0.000 0.921 345 L HN 0.088 nan 8.230 nan 0.000 0.444 346 D N -0.331 120.080 120.400 0.019 0.000 2.116 346 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 346 D C 2.324 178.636 176.300 0.021 0.000 0.998 346 D CA 1.303 55.317 54.000 0.024 0.000 0.836 346 D CB -0.292 40.544 40.800 0.060 0.000 0.951 346 D HN 0.146 nan 8.370 nan 0.000 0.449 347 V N 0.870 120.801 119.914 0.029 0.000 2.295 347 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 347 V C 2.394 178.494 176.094 0.011 0.000 1.049 347 V CA 1.940 64.252 62.300 0.021 0.000 1.024 347 V CB -0.693 31.148 31.823 0.030 0.000 0.648 347 V HN 0.239 nan 8.190 nan 0.000 0.447 348 A N -0.881 121.946 122.820 0.012 0.000 1.969 348 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 348 A C 2.187 179.767 177.584 -0.007 0.000 1.169 348 A CA 1.374 53.411 52.037 0.001 0.000 0.635 348 A CB -0.442 18.559 19.000 0.002 0.000 0.810 348 A HN 0.498 nan 8.150 nan 0.000 0.445 349 L N -1.172 120.048 121.223 -0.006 0.000 2.046 349 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 349 L C 2.520 179.383 176.870 -0.011 0.000 1.077 349 L CA 1.334 56.168 54.840 -0.011 0.000 0.747 349 L CB -0.368 41.684 42.059 -0.012 0.000 0.896 349 L HN 0.362 nan 8.230 nan 0.000 0.432 350 Q N -0.734 119.061 119.800 -0.008 0.000 2.515 350 Q HA -0.011 4.329 4.340 -0.000 0.000 0.212 350 Q C 1.355 177.348 176.000 -0.011 0.000 0.970 350 Q CA 0.936 56.734 55.803 -0.009 0.000 0.941 350 Q CB 0.116 28.850 28.738 -0.007 0.000 0.998 350 Q HN 0.445 nan 8.270 nan 0.000 0.518 351 A N -1.625 121.188 122.820 -0.013 0.000 2.508 351 A HA 0.569 4.889 4.320 -0.000 0.000 0.257 351 A C 1.167 178.738 177.584 -0.021 0.000 1.226 351 A CA 0.313 52.340 52.037 -0.015 0.000 0.947 351 A CB 0.291 19.282 19.000 -0.015 0.000 1.079 351 A HN 0.275 nan 8.150 nan 0.000 0.531 352 G N -1.397 107.391 108.800 -0.021 0.000 2.163 352 G HA2 0.179 4.139 3.960 -0.000 0.000 0.213 352 G HA3 0.179 4.139 3.960 -0.000 0.000 0.213 352 G C 0.450 175.333 174.900 -0.028 0.000 0.991 352 G CA 0.038 45.124 45.100 -0.024 0.000 0.653 352 G HN 1.570 nan 8.290 nan 0.000 0.518 353 A N 0.121 122.925 122.820 -0.027 0.000 2.462 353 A HA 0.764 5.084 4.320 -0.000 0.000 0.243 353 A C 0.899 178.468 177.584 -0.025 0.000 1.076 353 A CA 1.009 53.028 52.037 -0.030 0.000 0.773 353 A CB 0.531 19.516 19.000 -0.025 0.000 1.010 353 A HN 2.069 nan 8.150 nan 0.000 0.493 354 A N 2.363 125.166 122.820 -0.029 0.000 2.289 354 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 354 A C 0.672 178.246 177.584 -0.016 0.000 1.208 354 A CA 0.236 52.260 52.037 -0.021 0.000 0.845 354 A CB -0.114 18.872 19.000 -0.025 0.000 1.125 354 A HN 1.454 nan 8.150 nan 0.000 0.517 355 T N 0.352 114.902 114.554 -0.008 0.000 2.952 355 T HA 0.833 5.183 4.350 -0.000 0.000 0.286 355 T C -0.067 174.637 174.700 0.006 0.000 1.024 355 T CA -0.809 61.290 62.100 -0.002 0.000 1.029 355 T CB 1.333 70.201 68.868 0.000 0.000 1.094 355 T HN 1.025 nan 8.240 nan 0.000 0.515 356 R N -0.516 119.993 120.500 0.014 0.000 2.810 356 R HA 0.430 4.770 4.340 -0.000 0.000 0.266 356 R C -0.909 175.420 176.300 0.049 0.000 1.061 356 R CA -0.719 55.398 56.100 0.029 0.000 0.943 356 R CB -0.031 30.283 30.300 0.024 0.000 1.237 356 R HN 0.519 nan 8.270 nan 0.000 0.459 357 D N 0.612 121.067 120.400 0.092 0.000 2.963 357 D HA -0.219 4.421 4.640 -0.000 0.000 0.217 357 D C 1.344 177.699 176.300 0.091 0.000 1.171 357 D CA 1.231 55.336 54.000 0.175 0.000 0.727 357 D CB -0.551 40.378 40.800 0.216 0.000 1.048 357 D HN 0.501 nan 8.370 nan 0.000 0.404 358 L N 0.548 121.753 121.223 -0.030 0.000 2.211 358 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 358 L C 2.505 179.102 176.870 -0.455 0.000 1.092 358 L CA 1.824 56.535 54.840 -0.214 0.000 0.767 358 L CB -0.544 41.288 42.059 -0.379 0.000 0.894 358 L HN 0.170 nan 8.230 nan 0.000 0.437 359 E N -0.184 119.815 120.200 -0.335 0.000 2.502 359 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 359 E C -0.163 176.240 176.600 -0.329 0.000 1.062 359 E CA 0.215 56.429 56.400 -0.310 0.000 0.867 359 E CB -0.307 29.284 29.700 -0.182 0.000 0.888 359 E HN 0.447 nan 8.360 nan 0.000 0.510 360 Y N 0.499 120.767 120.300 -0.054 0.000 2.367 360 Y HA 0.456 5.006 4.550 -0.000 0.000 0.342 360 Y C 0.062 175.924 175.900 -0.064 0.000 0.979 360 Y CA -0.683 57.396 58.100 -0.035 0.000 1.161 360 Y CB 1.033 39.485 38.460 -0.014 0.000 1.155 360 Y HN -0.146 nan 8.280 nan 0.000 0.503 361 I N 3.622 124.233 120.570 0.069 0.000 2.517 361 I HA 0.124 4.294 4.170 -0.000 0.000 0.280 361 I C -0.548 175.566 176.117 -0.005 0.000 1.061 361 I CA -0.582 60.702 61.300 -0.028 0.000 1.091 361 I CB 1.492 39.444 38.000 -0.080 0.000 1.205 361 I HN 0.545 nan 8.210 nan 0.000 0.459 362 Q N 4.884 124.703 119.800 0.031 0.000 2.274 362 Q HA 0.442 4.782 4.340 -0.000 0.000 0.280 362 Q C -0.296 175.734 176.000 0.049 0.000 1.047 362 Q CA -0.002 55.828 55.803 0.045 0.000 0.907 362 Q CB 0.989 29.779 28.738 0.086 0.000 1.171 362 Q HN 0.741 nan 8.270 nan 0.000 0.381 363 A N 4.293 127.121 122.820 0.013 0.000 2.269 363 A HA 0.429 4.749 4.320 -0.000 0.000 0.327 363 A C -1.272 176.319 177.584 0.012 0.000 1.112 363 A CA -0.528 51.525 52.037 0.027 0.000 0.865 363 A CB 1.108 20.116 19.000 0.013 0.000 1.227 363 A HN 0.889 nan 8.150 nan 0.000 0.498 364 H N 0.762 119.782 119.070 -0.083 0.000 2.727 364 H HA 0.326 4.882 4.556 0.000 0.000 0.330 364 H C -2.217 173.076 175.328 -0.058 0.000 0.986 364 H CA -1.755 54.188 56.048 -0.175 0.000 1.251 364 H CB 2.336 31.855 29.762 -0.405 0.000 1.493 364 H HN 0.348 nan 8.280 nan 0.000 0.515 365 P HA -0.099 nan 4.420 nan 0.000 0.214 365 P C 0.651 178.000 177.300 0.081 0.000 1.162 365 P CA 1.125 64.215 63.100 -0.017 0.000 0.874 365 P CB -0.126 31.524 31.700 -0.084 0.000 0.784 366 T N -2.260 112.368 114.554 0.122 0.000 3.162 366 T HA 0.302 4.652 4.350 -0.000 0.000 0.316 366 T C -0.758 174.038 174.700 0.161 0.000 1.182 366 T CA -0.670 61.500 62.100 0.117 0.000 1.015 366 T CB -1.286 67.609 68.868 0.045 0.000 1.089 366 T HN 0.029 nan 8.240 nan 0.000 0.646 367 Y N 2.673 122.957 120.300 -0.026 0.000 2.376 367 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 367 Y C -0.076 175.749 175.900 -0.125 0.000 0.965 367 Y CA -1.242 56.800 58.100 -0.095 0.000 1.078 367 Y CB 2.062 40.479 38.460 -0.072 0.000 1.193 367 Y HN 0.537 nan 8.280 nan 0.000 0.452 368 S N 8.404 123.698 115.700 -0.676 0.000 2.430 368 S HA 0.215 4.685 4.470 -0.000 0.000 0.282 368 S C -1.671 172.471 174.600 -0.763 0.000 1.186 368 S CA -1.264 56.589 58.200 -0.578 0.000 1.060 368 S CB 0.548 63.456 63.200 -0.487 0.000 0.966 368 S HN 0.704 nan 8.310 nan 0.000 0.501 369 P HA 0.019 nan 4.420 nan 0.000 0.221 369 P C 1.114 178.325 177.300 -0.148 0.000 1.150 369 P CA 0.901 63.942 63.100 -0.099 0.000 0.800 369 P CB 0.041 31.727 31.700 -0.024 0.000 0.787 370 A N 0.305 123.019 122.820 -0.177 0.000 1.930 370 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 370 A C 2.525 180.006 177.584 -0.172 0.000 1.176 370 A CA 1.590 53.544 52.037 -0.139 0.000 0.632 370 A CB -1.643 17.297 19.000 -0.100 0.000 0.819 370 A HN 0.289 nan 8.150 nan 0.000 0.445 371 G N -1.666 106.987 108.800 -0.244 0.000 2.453 371 G HA2 0.306 4.266 3.960 -0.000 0.000 0.215 371 G HA3 0.306 4.266 3.960 -0.000 0.000 0.215 371 G C 1.305 176.041 174.900 -0.273 0.000 1.147 371 G CA 0.728 45.698 45.100 -0.217 0.000 0.802 371 G HN 1.640 nan 8.290 nan 0.000 0.535 372 G N -1.272 107.280 108.800 -0.414 0.000 2.184 372 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.264 372 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.264 372 G C 0.402 175.096 174.900 -0.345 0.000 0.975 372 G CA 1.034 45.938 45.100 -0.327 0.000 0.642 372 G HN 1.631 nan 8.290 nan 0.000 0.536 373 V N -2.085 117.555 119.914 -0.456 0.000 2.960 373 V HA 0.917 5.037 4.120 -0.000 0.000 0.315 373 V C 0.345 176.221 176.094 -0.365 0.000 1.087 373 V CA -0.723 61.421 62.300 -0.260 0.000 0.982 373 V CB 1.976 33.744 31.823 -0.091 0.000 1.039 373 V HN 1.022 nan 8.190 nan 0.000 0.437 374 M N 2.784 122.313 119.600 -0.119 0.000 2.233 374 M HA 0.653 5.133 4.480 -0.000 0.000 0.355 374 M C -1.300 174.862 176.300 -0.231 0.000 1.191 374 M CA -0.185 55.041 55.300 -0.125 0.000 1.101 374 M CB 1.278 33.781 32.600 -0.161 0.000 1.592 374 M HN 0.562 nan 8.290 nan 0.000 0.461 375 I N 3.544 123.948 120.570 -0.277 0.000 2.371 375 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 375 I C 0.814 176.898 176.117 -0.055 0.000 1.028 375 I CA 0.144 61.234 61.300 -0.350 0.000 1.345 375 I CB 1.320 39.064 38.000 -0.427 0.000 1.407 375 I HN 0.850 nan 8.210 nan 0.000 0.501 376 T N 3.966 118.566 114.554 0.077 0.000 2.932 376 T HA -0.014 4.336 4.350 -0.000 0.000 0.312 376 T C 1.309 176.061 174.700 0.088 0.000 1.071 376 T CA 0.010 62.175 62.100 0.109 0.000 1.128 376 T CB 0.395 69.332 68.868 0.114 0.000 0.984 376 T HN 0.760 nan 8.240 nan 0.000 0.549 377 E N 3.487 123.752 120.200 0.108 0.000 2.153 377 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 377 E C 2.100 178.701 176.600 0.003 0.000 0.988 377 E CA 1.568 57.992 56.400 0.040 0.000 0.811 377 E CB -0.607 29.111 29.700 0.029 0.000 0.746 377 E HN 0.791 nan 8.360 nan 0.000 0.466 378 A N 0.237 123.062 122.820 0.008 0.000 2.070 378 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 378 A C 2.328 179.890 177.584 -0.037 0.000 1.159 378 A CA 1.290 53.321 52.037 -0.010 0.000 0.656 378 A CB -0.555 18.439 19.000 -0.010 0.000 0.800 378 A HN 0.230 nan 8.150 nan 0.000 0.453 379 V N 0.119 119.998 119.914 -0.058 0.000 2.255 379 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 379 V C 2.653 178.689 176.094 -0.096 0.000 1.051 379 V CA 2.444 64.662 62.300 -0.138 0.000 1.018 379 V CB -0.746 30.954 31.823 -0.205 0.000 0.641 379 V HN 0.596 nan 8.190 nan 0.000 0.445 380 R N 0.064 120.524 120.500 -0.067 0.000 2.092 380 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 380 R C 2.477 178.768 176.300 -0.016 0.000 1.119 380 R CA 1.221 57.294 56.100 -0.045 0.000 0.970 380 R CB -0.877 29.387 30.300 -0.059 0.000 0.864 380 R HN 0.594 nan 8.270 nan 0.000 0.440 381 G N 1.755 110.546 108.800 -0.015 0.000 2.491 381 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 381 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 381 G C 1.100 176.012 174.900 0.019 0.000 1.180 381 G CA 1.047 46.148 45.100 0.002 0.000 0.774 381 G HN 0.266 nan 8.290 nan 0.000 0.562 382 N N 0.615 119.321 118.700 0.010 0.000 2.609 382 N HA 0.221 4.961 4.740 -0.000 0.000 0.190 382 N C 1.539 177.086 175.510 0.061 0.000 1.157 382 N CA 1.229 54.294 53.050 0.025 0.000 0.918 382 N CB 0.229 38.717 38.487 0.001 0.000 0.978 382 N HN 0.551 nan 8.380 nan 0.000 0.448 383 G N -1.865 106.980 108.800 0.075 0.000 2.480 383 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.193 383 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.193 383 G C 0.311 175.267 174.900 0.093 0.000 1.004 383 G CA -0.147 45.032 45.100 0.132 0.000 0.696 383 G HN 0.513 nan 8.290 nan 0.000 0.478 384 A N 0.262 123.119 122.820 0.061 0.000 2.536 384 A HA 0.548 4.868 4.320 -0.000 0.000 0.234 384 A C 0.359 177.912 177.584 -0.052 0.000 1.076 384 A CA 1.271 53.346 52.037 0.063 0.000 0.769 384 A CB -0.175 18.840 19.000 0.025 0.000 1.020 384 A HN 1.792 nan 8.150 nan 0.000 0.508 385 I N -1.711 118.813 120.570 -0.076 0.000 2.730 385 I HA 0.663 4.833 4.170 -0.000 0.000 0.298 385 I C -0.536 175.519 176.117 -0.104 0.000 1.089 385 I CA -0.940 60.240 61.300 -0.200 0.000 1.041 385 I CB 1.740 39.477 38.000 -0.438 0.000 1.235 385 I HN 0.302 nan 8.210 nan 0.000 0.423 386 V N 4.691 124.501 119.914 -0.173 0.000 2.539 386 V HA 0.780 4.900 4.120 -0.000 0.000 0.292 386 V C -0.050 175.982 176.094 -0.103 0.000 1.045 386 V CA -0.759 61.469 62.300 -0.121 0.000 0.945 386 V CB 1.417 33.100 31.823 -0.233 0.000 0.993 386 V HN 0.681 nan 8.190 nan 0.000 0.464 387 V N 2.937 122.949 119.914 0.162 0.000 2.888 387 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 387 V C 0.046 176.375 176.094 0.391 0.000 1.114 387 V CA -0.778 61.677 62.300 0.259 0.000 0.940 387 V CB 2.423 34.332 31.823 0.144 0.000 1.021 387 V HN 0.965 nan 8.190 nan 0.000 0.426 388 N N 2.247 121.152 118.700 0.342 0.000 2.256 388 N HA 0.120 4.860 4.740 -0.000 0.000 0.252 388 N C 0.798 176.417 175.510 0.183 0.000 1.274 388 N CA 0.283 53.419 53.050 0.144 0.000 0.872 388 N CB 0.179 38.708 38.487 0.070 0.000 0.982 388 N HN 0.517 nan 8.380 nan 0.000 0.445 389 R N 0.203 120.769 120.500 0.110 0.000 2.393 389 R HA 0.084 4.424 4.340 -0.000 0.000 0.244 389 R C 0.034 176.373 176.300 0.065 0.000 0.920 389 R CA 0.252 56.432 56.100 0.134 0.000 1.076 389 R CB 0.246 30.616 30.300 0.117 0.000 1.119 389 R HN 0.478 nan 8.270 nan 0.000 0.524 390 E N -0.536 119.699 120.200 0.059 0.000 2.624 390 E HA 0.175 4.525 4.350 -0.000 0.000 0.210 390 E C 0.376 177.005 176.600 0.047 0.000 0.997 390 E CA 0.091 56.515 56.400 0.041 0.000 0.999 390 E CB 1.466 31.190 29.700 0.040 0.000 1.040 390 E HN 0.294 nan 8.360 nan 0.000 0.469 391 G N 1.696 110.528 108.800 0.054 0.000 2.273 391 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.280 391 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.280 391 G C -0.316 174.631 174.900 0.078 0.000 1.047 391 G CA 0.528 45.656 45.100 0.045 0.000 0.869 391 G HN 0.388 nan 8.290 nan 0.000 0.502 392 N N -1.066 117.709 118.700 0.124 0.000 2.310 392 N HA 0.438 5.178 4.740 -0.000 0.000 0.292 392 N C 0.758 176.407 175.510 0.231 0.000 1.049 392 N CA -1.102 52.047 53.050 0.165 0.000 0.849 392 N CB 1.267 39.848 38.487 0.157 0.000 1.532 392 N HN 0.294 nan 8.380 nan 0.000 0.479 393 R N 1.107 121.726 120.500 0.199 0.000 2.893 393 R HA 0.147 4.487 4.340 -0.000 0.000 0.279 393 R C 0.061 176.392 176.300 0.052 0.000 1.076 393 R CA 0.555 56.683 56.100 0.047 0.000 1.203 393 R CB 0.183 30.491 30.300 0.014 0.000 1.137 393 R HN 0.677 nan 8.270 nan 0.000 0.541 394 F N -2.913 116.685 119.950 -0.588 0.000 3.169 394 F HA 0.347 4.874 4.527 -0.000 0.000 0.342 394 F C -0.567 174.669 175.800 -0.940 0.000 1.268 394 F CA -0.810 56.800 58.000 -0.651 0.000 0.940 394 F CB 0.372 39.249 39.000 -0.205 0.000 1.561 394 F HN 0.380 nan 8.300 nan 0.000 0.495 395 M N 0.582 119.265 119.600 -1.528 0.000 3.444 395 M HA 0.369 4.849 4.480 -0.000 0.000 0.311 395 M C -2.020 173.947 176.300 -0.554 0.000 1.139 395 M CA -0.529 54.266 55.300 -0.842 0.000 0.881 395 M CB 1.071 33.433 32.600 -0.397 0.000 1.791 395 M HN -0.035 nan 8.290 nan 0.000 0.548 396 N N 1.666 120.239 118.700 -0.211 0.000 2.663 396 N HA 0.246 4.986 4.740 -0.000 0.000 0.250 396 N C 0.065 175.497 175.510 -0.129 0.000 1.129 396 N CA 0.480 53.479 53.050 -0.084 0.000 0.995 396 N CB 0.179 38.665 38.487 -0.001 0.000 1.324 396 N HN 0.604 nan 8.380 nan 0.000 0.512 397 E N 1.588 121.685 120.200 -0.172 0.000 2.233 397 E HA -0.248 4.102 4.350 -0.000 0.000 0.210 397 E C 1.153 177.694 176.600 -0.099 0.000 1.046 397 E CA 1.878 58.179 56.400 -0.164 0.000 0.844 397 E CB -0.311 29.304 29.700 -0.142 0.000 0.741 397 E HN 0.862 nan 8.360 nan 0.000 0.465 398 I N -1.904 118.633 120.570 -0.055 0.000 3.806 398 I HA 0.175 4.345 4.170 -0.000 0.000 0.321 398 I C 0.939 177.031 176.117 -0.041 0.000 1.315 398 I CA -0.285 60.991 61.300 -0.040 0.000 1.148 398 I CB -0.020 37.973 38.000 -0.012 0.000 1.028 398 I HN -0.144 nan 8.210 nan 0.000 0.415 399 T N 2.034 116.556 114.554 -0.053 0.000 2.750 399 T HA 0.098 4.448 4.350 -0.000 0.000 0.351 399 T C 0.771 175.442 174.700 -0.048 0.000 1.082 399 T CA 0.534 62.609 62.100 -0.042 0.000 1.022 399 T CB 0.478 69.321 68.868 -0.041 0.000 1.249 399 T HN 0.617 nan 8.240 nan 0.000 0.520 400 T N 0.979 115.510 114.554 -0.039 0.000 2.869 400 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 400 T C 1.481 176.145 174.700 -0.059 0.000 0.987 400 T CA -0.967 61.106 62.100 -0.045 0.000 1.109 400 T CB 0.785 69.635 68.868 -0.030 0.000 0.932 400 T HN 0.541 nan 8.240 nan 0.000 0.518 401 R N 2.957 123.407 120.500 -0.083 0.000 2.154 401 R HA -0.205 4.135 4.340 -0.000 0.000 0.236 401 R C 1.990 178.250 176.300 -0.067 0.000 1.121 401 R CA 2.240 58.272 56.100 -0.113 0.000 0.915 401 R CB -1.526 28.691 30.300 -0.139 0.000 0.856 401 R HN 0.942 nan 8.270 nan 0.000 0.431 402 D N 1.321 121.695 120.400 -0.043 0.000 2.192 402 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 402 D C 1.577 177.874 176.300 -0.004 0.000 1.007 402 D CA 1.926 55.915 54.000 -0.017 0.000 0.859 402 D CB -0.587 40.209 40.800 -0.006 0.000 0.936 402 D HN 0.362 nan 8.370 nan 0.000 0.447 403 K N 0.545 120.942 120.400 -0.005 0.000 2.025 403 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 403 K C 2.483 179.093 176.600 0.016 0.000 1.049 403 K CA 1.277 57.570 56.287 0.010 0.000 0.933 403 K CB -0.321 32.184 32.500 0.009 0.000 0.714 403 K HN 0.250 nan 8.250 nan 0.000 0.438 404 A N 1.832 124.647 122.820 -0.008 0.000 1.902 404 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 404 A C 2.242 179.855 177.584 0.047 0.000 1.181 404 A CA 2.076 54.114 52.037 0.001 0.000 0.623 404 A CB -0.605 18.361 19.000 -0.057 0.000 0.818 404 A HN 0.348 nan 8.150 nan 0.000 0.443 405 S N 0.538 116.252 115.700 0.023 0.000 2.423 405 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 405 S C 2.068 176.715 174.600 0.078 0.000 1.014 405 S CA 1.017 59.251 58.200 0.057 0.000 0.965 405 S CB -0.555 62.678 63.200 0.054 0.000 0.785 405 S HN 0.795 nan 8.310 nan 0.000 0.495 406 A N 2.628 125.485 122.820 0.061 0.000 1.845 406 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 406 A C 2.555 180.176 177.584 0.062 0.000 1.195 406 A CA 1.805 53.877 52.037 0.058 0.000 0.616 406 A CB -1.604 17.423 19.000 0.045 0.000 0.832 406 A HN 0.661 nan 8.150 nan 0.000 0.443 407 A N 0.016 122.896 122.820 0.100 0.000 1.892 407 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 407 A C 2.117 179.711 177.584 0.016 0.000 1.188 407 A CA 1.878 54.004 52.037 0.148 0.000 0.631 407 A CB -0.848 18.375 19.000 0.372 0.000 0.822 407 A HN 0.546 nan 8.150 nan 0.000 0.447 408 I N -0.565 120.074 120.570 0.115 0.000 2.361 408 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 408 I C 2.383 178.432 176.117 -0.114 0.000 1.133 408 I CA 0.916 62.191 61.300 -0.042 0.000 1.413 408 I CB -0.338 37.707 38.000 0.076 0.000 1.073 408 I HN 0.304 nan 8.210 nan 0.000 0.424 409 L N 0.144 121.348 121.223 -0.031 0.000 2.017 409 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 409 L C 1.314 178.144 176.870 -0.068 0.000 1.073 409 L CA 1.333 56.158 54.840 -0.025 0.000 0.745 409 L CB -0.313 41.783 42.059 0.062 0.000 0.894 409 L HN 0.318 nan 8.230 nan 0.000 0.432 410 Q N 0.615 120.371 119.800 -0.075 0.000 2.938 410 Q HA 0.121 4.461 4.340 -0.000 0.000 0.343 410 Q C -0.762 175.142 176.000 -0.160 0.000 1.185 410 Q CA 0.007 55.760 55.803 -0.084 0.000 0.939 410 Q CB 0.140 28.854 28.738 -0.039 0.000 1.480 410 Q HN 0.283 nan 8.270 nan 0.000 0.442 411 Q N -0.016 119.655 119.800 -0.214 0.000 2.528 411 Q HA 0.400 4.740 4.340 -0.000 0.000 0.289 411 Q C -0.308 175.593 176.000 -0.164 0.000 1.091 411 Q CA -0.762 54.882 55.803 -0.265 0.000 0.797 411 Q CB 0.475 28.930 28.738 -0.471 0.000 1.466 411 Q HN 0.264 nan 8.270 nan 0.000 0.436 412 K N 0.288 120.608 120.400 -0.134 0.000 2.166 412 K HA 0.315 4.635 4.320 -0.000 0.000 0.258 412 K C 1.009 177.562 176.600 -0.079 0.000 1.207 412 K CA 0.909 57.148 56.287 -0.080 0.000 1.227 412 K CB -1.821 30.649 32.500 -0.049 0.000 0.872 412 K HN 0.994 nan 8.250 nan 0.000 0.426 413 G N 1.763 110.518 108.800 -0.076 0.000 2.141 413 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 413 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 413 G C 0.198 175.035 174.900 -0.105 0.000 0.982 413 G CA 0.359 45.413 45.100 -0.077 0.000 0.662 413 G HN 1.548 nan 8.290 nan 0.000 0.527 414 E N -1.265 118.863 120.200 -0.120 0.000 2.252 414 E HA -0.012 4.338 4.350 -0.000 0.000 0.218 414 E C 0.135 176.645 176.600 -0.151 0.000 1.253 414 E CA 1.398 57.717 56.400 -0.134 0.000 0.705 414 E CB -1.760 27.864 29.700 -0.126 0.000 1.172 414 E HN 1.813 nan 8.360 nan 0.000 0.369 415 S N -1.351 114.249 115.700 -0.167 0.000 2.561 415 S HA 0.696 5.166 4.470 -0.000 0.000 0.292 415 S C -0.451 174.009 174.600 -0.233 0.000 1.107 415 S CA -0.260 57.828 58.200 -0.187 0.000 0.969 415 S CB 0.823 63.901 63.200 -0.204 0.000 1.150 415 S HN 0.752 nan 8.310 nan 0.000 0.451 416 A N 3.385 126.097 122.820 -0.182 0.000 2.517 416 A HA 0.923 5.243 4.320 -0.000 0.000 0.280 416 A C -1.416 175.943 177.584 -0.375 0.000 1.353 416 A CA -0.612 51.355 52.037 -0.117 0.000 0.907 416 A CB 0.443 19.572 19.000 0.216 0.000 1.495 416 A HN 0.929 nan 8.150 nan 0.000 0.506 417 Y N -1.007 119.348 120.300 0.091 0.000 2.346 417 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 417 Y C -0.280 175.672 175.900 0.088 0.000 0.985 417 Y CA -0.299 57.846 58.100 0.074 0.000 1.112 417 Y CB 1.649 40.147 38.460 0.063 0.000 1.170 417 Y HN 0.481 nan 8.280 nan 0.000 0.447 418 L N 4.129 125.487 121.223 0.225 0.000 2.410 418 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 418 L C -0.559 176.515 176.870 0.340 0.000 1.152 418 L CA -0.285 54.685 54.840 0.216 0.000 0.855 418 L CB 0.495 42.649 42.059 0.158 0.000 1.129 418 L HN 0.380 nan 8.230 nan 0.000 0.463 419 V N 5.092 125.184 119.914 0.296 0.000 2.482 419 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 419 V C -0.602 175.702 176.094 0.350 0.000 1.026 419 V CA -0.434 62.023 62.300 0.261 0.000 0.856 419 V CB 1.319 33.208 31.823 0.110 0.000 1.001 419 V HN 0.579 nan 8.190 nan 0.000 0.424 420 F N 2.231 122.294 119.950 0.188 0.000 2.664 420 F HA 0.855 5.382 4.527 -0.000 0.000 0.317 420 F C -0.848 175.172 175.800 0.366 0.000 1.108 420 F CA -1.512 56.620 58.000 0.219 0.000 0.957 420 F CB 1.472 40.566 39.000 0.157 0.000 1.365 420 F HN 0.418 nan 8.300 nan 0.000 0.475 421 D N -0.269 120.340 120.400 0.348 0.000 2.392 421 D HA 0.251 4.891 4.640 -0.000 0.000 0.246 421 D C 0.134 176.589 176.300 0.259 0.000 1.013 421 D CA -0.308 53.770 54.000 0.130 0.000 0.993 421 D CB 1.993 42.888 40.800 0.158 0.000 1.219 421 D HN 0.702 nan 8.370 nan 0.000 0.538 422 D N -0.770 119.670 120.400 0.065 0.000 2.218 422 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 422 D C 1.466 177.825 176.300 0.098 0.000 0.976 422 D CA 1.118 55.209 54.000 0.151 0.000 0.853 422 D CB 0.298 41.092 40.800 -0.010 0.000 0.939 422 D HN 0.243 nan 8.370 nan 0.000 0.481 423 S N 0.033 115.775 115.700 0.070 0.000 2.356 423 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 423 S C 2.006 176.667 174.600 0.102 0.000 1.032 423 S CA 0.704 58.948 58.200 0.074 0.000 1.005 423 S CB -0.166 63.081 63.200 0.078 0.000 0.867 423 S HN 0.302 nan 8.310 nan 0.000 0.449 424 I N 1.739 122.409 120.570 0.167 0.000 2.163 424 I HA -0.103 4.067 4.170 -0.000 0.000 0.240 424 I C 2.626 178.835 176.117 0.153 0.000 1.081 424 I CA 1.214 62.623 61.300 0.181 0.000 1.353 424 I CB -1.353 36.827 38.000 0.300 0.000 1.054 424 I HN 0.270 nan 8.210 nan 0.000 0.407 425 R N 1.696 122.345 120.500 0.248 0.000 2.171 425 R HA -0.259 4.081 4.340 -0.000 0.000 0.232 425 R C 2.365 178.673 176.300 0.013 0.000 1.116 425 R CA 2.398 58.550 56.100 0.086 0.000 0.901 425 R CB -0.310 29.944 30.300 -0.077 0.000 0.850 425 R HN 0.260 nan 8.270 nan 0.000 0.431 426 K N -0.022 120.394 120.400 0.026 0.000 2.117 426 K HA -0.225 4.095 4.320 -0.000 0.000 0.215 426 K C 2.000 178.597 176.600 -0.005 0.000 1.053 426 K CA 2.544 58.835 56.287 0.008 0.000 0.935 426 K CB -0.314 32.198 32.500 0.021 0.000 0.719 426 K HN 0.415 nan 8.250 nan 0.000 0.460 427 S N -0.184 115.519 115.700 0.005 0.000 2.515 427 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 427 S C 0.525 175.108 174.600 -0.028 0.000 0.987 427 S CA 0.302 58.499 58.200 -0.005 0.000 0.936 427 S CB 0.167 63.374 63.200 0.013 0.000 0.766 427 S HN 0.120 nan 8.310 nan 0.000 0.528 428 L N 1.278 122.470 121.223 -0.051 0.000 2.442 428 L HA 0.551 4.891 4.340 -0.000 0.000 0.261 428 L C 0.546 177.345 176.870 -0.118 0.000 1.000 428 L CA -0.385 54.405 54.840 -0.084 0.000 0.882 428 L CB 1.453 43.451 42.059 -0.102 0.000 1.207 428 L HN -0.156 nan 8.230 nan 0.000 0.443 429 K N 2.341 122.677 120.400 -0.107 0.000 2.032 429 K HA -0.255 4.065 4.320 -0.000 0.000 0.218 429 K C 2.003 178.481 176.600 -0.202 0.000 1.054 429 K CA 2.159 58.372 56.287 -0.124 0.000 0.941 429 K CB -0.433 32.008 32.500 -0.098 0.000 0.720 429 K HN 0.732 nan 8.250 nan 0.000 0.449 430 A N 1.208 123.893 122.820 -0.226 0.000 1.935 430 A HA -0.295 4.025 4.320 -0.000 0.000 0.224 430 A C 2.121 179.340 177.584 -0.608 0.000 1.324 430 A CA 2.420 54.241 52.037 -0.360 0.000 0.686 430 A CB -1.196 17.649 19.000 -0.258 0.000 0.837 430 A HN 0.368 nan 8.150 nan 0.000 0.481 431 I N -0.937 119.379 120.570 -0.424 0.000 2.800 431 I HA -0.205 3.965 4.170 -0.000 0.000 0.266 431 I C 2.256 178.159 176.117 -0.355 0.000 1.249 431 I CA 1.422 62.509 61.300 -0.355 0.000 1.458 431 I CB -0.443 37.431 38.000 -0.210 0.000 1.093 431 I HN 0.326 nan 8.210 nan 0.000 0.466 432 E N 1.282 121.242 120.200 -0.401 0.000 2.112 432 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 432 E C 2.231 178.369 176.600 -0.770 0.000 0.979 432 E CA 1.116 57.218 56.400 -0.497 0.000 0.814 432 E CB -0.394 29.099 29.700 -0.345 0.000 0.762 432 E HN 0.412 nan 8.360 nan 0.000 0.460 433 G N -0.367 108.110 108.800 -0.538 0.000 2.418 433 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 433 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 433 G C 1.096 175.876 174.900 -0.201 0.000 1.158 433 G CA 1.030 45.925 45.100 -0.342 0.000 0.771 433 G HN 0.246 nan 8.290 nan 0.000 0.545 434 Y N 0.865 121.087 120.300 -0.130 0.000 2.145 434 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 434 Y C 3.030 178.894 175.900 -0.059 0.000 1.145 434 Y CA 0.285 58.342 58.100 -0.071 0.000 1.148 434 Y CB -1.227 37.189 38.460 -0.074 0.000 0.981 434 Y HN 0.035 nan 8.280 nan 0.000 0.507 435 V N 0.030 119.931 119.914 -0.022 0.000 2.332 435 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 435 V C 2.342 178.485 176.094 0.081 0.000 1.055 435 V CA 2.207 64.501 62.300 -0.009 0.000 1.038 435 V CB -0.757 31.019 31.823 -0.078 0.000 0.651 435 V HN 0.440 nan 8.190 nan 0.000 0.450 436 H N 0.066 119.163 119.070 0.045 0.000 2.319 436 H HA -0.106 4.450 4.556 0.000 0.000 0.297 436 H C 2.172 177.547 175.328 0.079 0.000 1.097 436 H CA 1.496 57.568 56.048 0.040 0.000 1.285 436 H CB -0.736 29.034 29.762 0.014 0.000 1.368 436 H HN 0.329 nan 8.280 nan 0.000 0.495 437 L N 0.321 121.686 121.223 0.237 0.000 2.549 437 L HA -0.127 4.213 4.340 -0.000 0.000 0.230 437 L C 0.703 177.674 176.870 0.169 0.000 1.162 437 L CA 0.683 55.664 54.840 0.236 0.000 0.834 437 L CB -0.388 41.801 42.059 0.218 0.000 0.947 437 L HN 0.368 nan 8.230 nan 0.000 0.452 438 N N -0.264 118.520 118.700 0.142 0.000 2.818 438 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 438 N C 0.506 176.063 175.510 0.079 0.000 1.108 438 N CA 0.942 54.055 53.050 0.105 0.000 0.745 438 N CB -1.263 37.281 38.487 0.095 0.000 1.104 438 N HN 0.583 nan 8.380 nan 0.000 0.557 439 I N -3.770 116.848 120.570 0.080 0.000 3.976 439 I HA 0.351 4.521 4.170 -0.000 0.000 0.337 439 I C -0.052 176.115 176.117 0.084 0.000 1.359 439 I CA -0.490 60.841 61.300 0.052 0.000 1.098 439 I CB 0.443 38.443 38.000 -0.000 0.000 1.027 439 I HN -0.103 nan 8.210 nan 0.000 0.394 440 V N 2.171 122.156 119.914 0.118 0.000 2.567 440 V HA 0.444 4.564 4.120 -0.000 0.000 0.289 440 V C 0.054 176.234 176.094 0.144 0.000 1.049 440 V CA -0.583 61.815 62.300 0.163 0.000 0.969 440 V CB 1.182 33.123 31.823 0.197 0.000 0.995 440 V HN 0.132 nan 8.190 nan 0.000 0.471 441 K N 2.835 123.325 120.400 0.150 0.000 2.182 441 K HA 0.563 4.883 4.320 -0.000 0.000 0.262 441 K C -0.471 176.185 176.600 0.093 0.000 0.957 441 K CA -0.437 55.908 56.287 0.096 0.000 0.842 441 K CB 2.049 34.581 32.500 0.054 0.000 1.099 441 K HN 0.785 nan 8.250 nan 0.000 0.438 442 E N 0.316 120.546 120.200 0.051 0.000 2.183 442 E HA 0.641 4.991 4.350 -0.000 0.000 0.271 442 E C -0.785 175.774 176.600 -0.068 0.000 0.919 442 E CA -0.770 55.623 56.400 -0.012 0.000 0.781 442 E CB 1.595 31.317 29.700 0.036 0.000 1.140 442 E HN 0.711 nan 8.360 nan 0.000 0.402 443 G N 2.969 111.685 108.800 -0.139 0.000 2.668 443 G HA2 0.086 4.046 3.960 -0.000 0.000 0.284 443 G HA3 0.086 4.046 3.960 -0.000 0.000 0.284 443 G C -0.013 174.830 174.900 -0.094 0.000 1.456 443 G CA -0.557 44.487 45.100 -0.093 0.000 1.214 443 G HN 0.544 nan 8.290 nan 0.000 0.568 444 K N 0.937 121.300 120.400 -0.063 0.000 2.280 444 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 444 K C 1.039 177.675 176.600 0.061 0.000 1.047 444 K CA 1.735 57.995 56.287 -0.044 0.000 0.942 444 K CB 0.084 32.564 32.500 -0.034 0.000 0.739 444 K HN 0.627 nan 8.250 nan 0.000 0.457 445 T N -3.012 111.594 114.554 0.086 0.000 2.903 445 T HA 0.324 4.674 4.350 -0.000 0.000 0.299 445 T C 0.926 175.597 174.700 -0.049 0.000 1.093 445 T CA -0.803 61.356 62.100 0.097 0.000 1.002 445 T CB 1.153 70.026 68.868 0.008 0.000 1.127 445 T HN -0.081 nan 8.240 nan 0.000 0.488 446 I N 0.917 121.291 120.570 -0.326 0.000 2.236 446 I HA -0.227 3.943 4.170 -0.000 0.000 0.249 446 I C 2.494 178.479 176.117 -0.220 0.000 1.102 446 I CA 1.607 62.636 61.300 -0.452 0.000 1.365 446 I CB -0.325 37.325 38.000 -0.583 0.000 1.051 446 I HN 0.762 nan 8.210 nan 0.000 0.420 447 E N 0.127 120.236 120.200 -0.152 0.000 2.338 447 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 447 E C 1.740 178.290 176.600 -0.084 0.000 1.007 447 E CA 0.725 57.063 56.400 -0.103 0.000 0.849 447 E CB -0.155 29.498 29.700 -0.077 0.000 0.774 447 E HN 0.617 nan 8.360 nan 0.000 0.506 448 E N 0.471 120.625 120.200 -0.076 0.000 2.276 448 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 448 E C 2.090 178.646 176.600 -0.073 0.000 0.983 448 E CA -0.055 56.308 56.400 -0.061 0.000 0.861 448 E CB 0.257 29.930 29.700 -0.045 0.000 0.817 448 E HN 0.216 nan 8.360 nan 0.000 0.485 449 L N 0.498 121.666 121.223 -0.090 0.000 2.072 449 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 449 L C 2.556 179.346 176.870 -0.133 0.000 1.079 449 L CA 0.869 55.645 54.840 -0.106 0.000 0.752 449 L CB -0.339 41.652 42.059 -0.114 0.000 0.906 449 L HN 0.116 nan 8.230 nan 0.000 0.436 450 A N 0.606 123.349 122.820 -0.128 0.000 1.903 450 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 450 A C 2.227 179.743 177.584 -0.113 0.000 1.191 450 A CA 2.266 54.227 52.037 -0.127 0.000 0.638 450 A CB -0.417 18.521 19.000 -0.103 0.000 0.823 450 A HN 0.386 nan 8.150 nan 0.000 0.451 451 K N -1.066 119.281 120.400 -0.088 0.000 2.155 451 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 451 K C 2.284 178.842 176.600 -0.070 0.000 1.052 451 K CA 1.053 57.299 56.287 -0.069 0.000 0.948 451 K CB -0.065 32.404 32.500 -0.053 0.000 0.728 451 K HN 0.364 nan 8.250 nan 0.000 0.448 452 Q N 0.672 120.423 119.800 -0.081 0.000 2.096 452 Q HA 0.014 4.354 4.340 -0.000 0.000 0.197 452 Q C 2.153 178.099 176.000 -0.090 0.000 0.964 452 Q CA 1.189 56.950 55.803 -0.069 0.000 0.838 452 Q CB 0.046 28.750 28.738 -0.058 0.000 0.906 452 Q HN 0.348 nan 8.270 nan 0.000 0.444 453 I N 0.267 120.734 120.570 -0.171 0.000 2.094 453 I HA -0.194 3.976 4.170 -0.000 0.000 0.234 453 I C -0.017 175.980 176.117 -0.201 0.000 1.063 453 I CA 1.182 62.294 61.300 -0.313 0.000 1.328 453 I CB 0.205 37.861 38.000 -0.573 0.000 1.058 453 I HN 0.159 nan 8.210 nan 0.000 0.400 454 D N 0.575 120.870 120.400 -0.175 0.000 2.629 454 D HA -0.019 4.621 4.640 -0.000 0.000 0.099 454 D C -0.959 175.284 176.300 -0.095 0.000 0.905 454 D CA 0.111 54.053 54.000 -0.096 0.000 0.922 454 D CB -0.670 40.106 40.800 -0.040 0.000 0.720 454 D HN 0.174 nan 8.370 nan 0.000 0.444 455 V N -2.733 117.113 119.914 -0.113 0.000 3.102 455 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 455 V C -2.721 173.336 176.094 -0.062 0.000 1.135 455 V CA -2.119 60.132 62.300 -0.081 0.000 1.022 455 V CB 1.981 33.746 31.823 -0.098 0.000 1.056 455 V HN -0.162 nan 8.190 nan 0.000 0.436 456 P HA 0.306 nan 4.420 nan 0.000 0.264 456 P C 0.703 177.977 177.300 -0.044 0.000 1.229 456 P CA 0.511 63.592 63.100 -0.033 0.000 0.780 456 P CB 0.997 32.687 31.700 -0.015 0.000 0.808 457 A N 5.046 127.835 122.820 -0.051 0.000 1.883 457 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 457 A C 2.145 179.695 177.584 -0.058 0.000 1.186 457 A CA 2.146 54.145 52.037 -0.064 0.000 0.624 457 A CB -1.446 17.518 19.000 -0.060 0.000 0.822 457 A HN 0.488 nan 8.150 nan 0.000 0.444 458 A N -0.487 122.308 122.820 -0.041 0.000 1.859 458 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 458 A C 1.982 179.550 177.584 -0.027 0.000 1.198 458 A CA 2.329 54.346 52.037 -0.033 0.000 0.629 458 A CB -0.716 18.271 19.000 -0.021 0.000 0.830 458 A HN 0.512 nan 8.150 nan 0.000 0.446 459 E N -0.344 119.846 120.200 -0.017 0.000 2.038 459 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 459 E C 1.930 178.525 176.600 -0.008 0.000 1.000 459 E CA 1.282 57.681 56.400 -0.001 0.000 0.803 459 E CB -0.390 29.317 29.700 0.010 0.000 0.750 459 E HN 0.539 nan 8.360 nan 0.000 0.448 460 L N -0.367 120.837 121.223 -0.031 0.000 2.012 460 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 460 L C 2.227 179.053 176.870 -0.073 0.000 1.073 460 L CA 1.623 56.432 54.840 -0.052 0.000 0.748 460 L CB -0.377 41.630 42.059 -0.087 0.000 0.891 460 L HN 0.257 nan 8.230 nan 0.000 0.431 461 A N -1.001 121.767 122.820 -0.087 0.000 2.019 461 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 461 A C 2.321 179.868 177.584 -0.061 0.000 1.164 461 A CA 1.754 53.732 52.037 -0.099 0.000 0.644 461 A CB -0.393 18.550 19.000 -0.094 0.000 0.805 461 A HN 0.397 nan 8.150 nan 0.000 0.449 462 K N -0.616 119.765 120.400 -0.032 0.000 2.243 462 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 462 K C 1.837 178.446 176.600 0.016 0.000 1.051 462 K CA 1.482 57.764 56.287 -0.010 0.000 0.970 462 K CB -0.034 32.468 32.500 0.005 0.000 0.755 462 K HN 0.652 nan 8.250 nan 0.000 0.465 463 T N -1.565 113.006 114.554 0.029 0.000 3.014 463 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 463 T C 1.862 176.605 174.700 0.072 0.000 1.078 463 T CA 0.503 62.651 62.100 0.080 0.000 1.135 463 T CB -0.037 68.884 68.868 0.089 0.000 0.895 463 T HN -0.103 nan 8.240 nan 0.000 0.480 464 V N 2.966 122.882 119.914 0.003 0.000 2.379 464 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 464 V C 3.188 179.289 176.094 0.011 0.000 1.044 464 V CA 2.031 64.326 62.300 -0.007 0.000 1.036 464 V CB -1.362 30.387 31.823 -0.123 0.000 0.664 464 V HN 0.744 nan 8.190 nan 0.000 0.453 465 T N -0.614 113.919 114.554 -0.035 0.000 2.737 465 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 465 T C 2.038 176.659 174.700 -0.131 0.000 1.038 465 T CA 1.384 63.445 62.100 -0.064 0.000 1.144 465 T CB -0.589 68.240 68.868 -0.064 0.000 0.866 465 T HN 0.435 nan 8.240 nan 0.000 0.434 466 A N 0.858 123.602 122.820 -0.126 0.000 1.892 466 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 466 A C 2.216 179.428 177.584 -0.620 0.000 1.188 466 A CA 1.888 53.748 52.037 -0.296 0.000 0.631 466 A CB -1.475 17.506 19.000 -0.032 0.000 0.822 466 A HN 0.657 nan 8.150 nan 0.000 0.447 467 Y N 0.856 121.020 120.300 -0.227 0.000 2.165 467 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 467 Y C 2.309 178.122 175.900 -0.144 0.000 1.155 467 Y CA 2.118 60.222 58.100 0.007 0.000 1.164 467 Y CB -0.410 38.148 38.460 0.163 0.000 0.978 467 Y HN 0.443 nan 8.280 nan 0.000 0.513 468 N N -0.119 118.510 118.700 -0.119 0.000 2.021 468 N HA -0.216 4.524 4.740 -0.000 0.000 0.198 468 N C 2.057 177.427 175.510 -0.233 0.000 1.041 468 N CA 2.294 55.273 53.050 -0.120 0.000 0.862 468 N CB -1.030 37.416 38.487 -0.067 0.000 1.048 468 N HN 0.501 nan 8.380 nan 0.000 0.427 469 G N -1.157 107.435 108.800 -0.346 0.000 2.450 469 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 469 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 469 G C 1.062 175.865 174.900 -0.161 0.000 1.130 469 G CA 0.743 45.692 45.100 -0.252 0.000 0.760 469 G HN 0.262 nan 8.290 nan 0.000 0.557 470 F N 0.939 120.804 119.950 -0.142 0.000 2.134 470 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 470 F C 2.834 178.502 175.800 -0.220 0.000 1.097 470 F CA 0.375 58.267 58.000 -0.180 0.000 1.264 470 F CB -1.159 37.708 39.000 -0.222 0.000 1.001 470 F HN -0.012 nan 8.300 nan 0.000 0.479 471 V N 0.437 120.251 119.914 -0.167 0.000 2.332 471 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 471 V C 2.662 178.726 176.094 -0.051 0.000 1.055 471 V CA 2.723 64.941 62.300 -0.137 0.000 1.038 471 V CB -1.690 30.048 31.823 -0.142 0.000 0.651 471 V HN 0.436 nan 8.190 nan 0.000 0.450 472 K N 1.037 121.408 120.400 -0.048 0.000 1.973 472 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 472 K C 2.466 179.060 176.600 -0.009 0.000 1.047 472 K CA 2.157 58.429 56.287 -0.025 0.000 0.937 472 K CB -1.561 30.917 32.500 -0.035 0.000 0.721 472 K HN 0.724 nan 8.250 nan 0.000 0.440 473 S N -0.864 114.836 115.700 -0.001 0.000 2.419 473 S HA 0.169 4.639 4.470 -0.000 0.000 0.235 473 S C 1.824 176.437 174.600 0.021 0.000 1.019 473 S CA 1.270 59.480 58.200 0.018 0.000 0.982 473 S CB -0.828 62.399 63.200 0.045 0.000 0.789 473 S HN 1.993 nan 8.310 nan 0.000 0.490 474 G N 0.015 108.827 108.800 0.020 0.000 2.225 474 G HA2 0.108 4.068 3.960 -0.000 0.000 0.264 474 G HA3 0.108 4.068 3.960 -0.000 0.000 0.264 474 G C -0.038 174.870 174.900 0.013 0.000 1.060 474 G CA 0.429 45.536 45.100 0.011 0.000 0.833 474 G HN 1.405 nan 8.290 nan 0.000 0.498 475 K N 0.179 120.602 120.400 0.039 0.000 2.716 475 K HA 0.606 4.926 4.320 -0.000 0.000 0.249 475 K C -0.592 175.989 176.600 -0.031 0.000 1.004 475 K CA -0.088 56.204 56.287 0.008 0.000 0.968 475 K CB 1.185 33.701 32.500 0.028 0.000 1.214 475 K HN 0.332 nan 8.250 nan 0.000 0.476 476 D N 2.400 122.700 120.400 -0.168 0.000 2.453 476 D HA 0.400 5.040 4.640 -0.000 0.000 0.223 476 D C 1.280 177.260 176.300 -0.534 0.000 1.183 476 D CA 0.355 54.031 54.000 -0.539 0.000 0.933 476 D CB 1.145 41.769 40.800 -0.294 0.000 1.038 476 D HN 0.558 nan 8.370 nan 0.000 0.513 477 A N 4.118 126.511 122.820 -0.712 0.000 1.930 477 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 477 A C 1.966 179.293 177.584 -0.428 0.000 1.175 477 A CA 1.006 52.819 52.037 -0.373 0.000 0.627 477 A CB -0.297 18.604 19.000 -0.166 0.000 0.815 477 A HN 0.659 nan 8.150 nan 0.000 0.443 478 Q N -1.063 118.351 119.800 -0.643 0.000 1.858 478 Q HA -0.137 4.203 4.340 -0.000 0.000 0.240 478 Q C -0.073 175.471 176.000 -0.760 0.000 1.014 478 Q CA 1.501 56.966 55.803 -0.563 0.000 0.884 478 Q CB -0.133 28.427 28.738 -0.296 0.000 0.957 478 Q HN 0.592 nan 8.270 nan 0.000 0.419 479 F N -0.452 119.401 119.950 -0.162 0.000 2.461 479 F HA 0.144 4.671 4.527 0.000 0.000 0.337 479 F C 0.500 176.230 175.800 -0.117 0.000 1.079 479 F CA -0.799 57.141 58.000 -0.100 0.000 1.032 479 F CB 0.695 39.654 39.000 -0.067 0.000 1.327 479 F HN 0.054 nan 8.300 nan 0.000 0.491 480 E N -0.319 119.956 120.200 0.126 0.000 2.338 480 E HA 0.131 4.481 4.350 -0.000 0.000 0.231 480 E C -0.336 176.282 176.600 0.030 0.000 1.231 480 E CA -0.281 56.139 56.400 0.033 0.000 1.490 480 E CB -0.209 29.510 29.700 0.030 0.000 1.360 480 E HN 0.249 nan 8.360 nan 0.000 0.435 481 R N 1.983 122.507 120.500 0.041 0.000 2.351 481 R HA 0.089 4.429 4.340 -0.000 0.000 0.318 481 R C -1.516 174.797 176.300 0.022 0.000 1.055 481 R CA -1.285 54.841 56.100 0.042 0.000 0.968 481 R CB 0.512 30.868 30.300 0.093 0.000 0.974 481 R HN 0.020 nan 8.270 nan 0.000 0.439 482 P HA -0.034 nan 4.420 nan 0.000 0.222 482 P C -0.535 176.775 177.300 0.017 0.000 1.153 482 P CA 0.896 64.002 63.100 0.011 0.000 0.798 482 P CB 0.310 32.015 31.700 0.009 0.000 0.796 483 D N 0.081 120.499 120.400 0.030 0.000 2.391 483 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 483 D C -0.933 175.402 176.300 0.059 0.000 1.069 483 D CA -0.418 53.604 54.000 0.036 0.000 0.831 483 D CB 1.153 41.973 40.800 0.034 0.000 1.204 483 D HN -0.079 nan 8.370 nan 0.000 0.503 484 L N 5.761 127.013 121.223 0.048 0.000 2.433 484 L HA 0.297 4.637 4.340 -0.000 0.000 0.256 484 L C -1.676 175.231 176.870 0.062 0.000 1.063 484 L CA -1.341 53.537 54.840 0.062 0.000 0.922 484 L CB 1.848 43.897 42.059 -0.017 0.000 1.238 484 L HN 0.224 nan 8.230 nan 0.000 0.466 485 P HA 0.105 nan 4.420 nan 0.000 0.226 485 P C 0.138 177.489 177.300 0.084 0.000 1.161 485 P CA 0.576 63.719 63.100 0.072 0.000 0.804 485 P CB 0.443 32.182 31.700 0.066 0.000 0.829 486 R N -0.869 119.706 120.500 0.125 0.000 2.673 486 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 486 R C 0.658 177.067 176.300 0.182 0.000 0.991 486 R CA -0.502 55.677 56.100 0.132 0.000 0.896 486 R CB 1.638 32.017 30.300 0.131 0.000 1.201 486 R HN -0.149 nan 8.270 nan 0.000 0.457 487 E N 1.482 121.770 120.200 0.146 0.000 2.150 487 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 487 E C -0.179 176.572 176.600 0.252 0.000 0.985 487 E CA 0.675 57.173 56.400 0.162 0.000 0.814 487 E CB 0.115 29.875 29.700 0.100 0.000 0.752 487 E HN 0.385 nan 8.360 nan 0.000 0.466 488 L N 0.235 121.604 121.223 0.243 0.000 3.034 488 L HA -0.189 4.151 4.340 -0.000 0.000 0.710 488 L C -0.161 176.917 176.870 0.347 0.000 1.237 488 L CA -0.263 54.754 54.840 0.295 0.000 1.286 488 L CB -0.406 41.832 42.059 0.297 0.000 1.946 488 L HN 0.080 nan 8.230 nan 0.000 0.918 489 V N 1.491 121.586 119.914 0.302 0.000 3.777 489 V HA 0.143 4.263 4.120 -0.000 0.000 0.285 489 V C 0.317 176.533 176.094 0.203 0.000 1.668 489 V CA 0.619 63.137 62.300 0.363 0.000 1.178 489 V CB 1.370 33.315 31.823 0.203 0.000 0.962 489 V HN 0.165 nan 8.190 nan 0.000 0.411 490 V N 3.250 123.148 119.914 -0.027 0.000 2.352 490 V HA 0.564 4.684 4.120 -0.000 0.000 0.253 490 V C 0.917 176.730 176.094 -0.467 0.000 1.083 490 V CA 0.257 62.466 62.300 -0.152 0.000 0.993 490 V CB 0.549 32.321 31.823 -0.086 0.000 1.111 490 V HN 0.461 nan 8.190 nan 0.000 0.490 491 A N 9.209 131.739 122.820 -0.483 0.000 2.524 491 A HA 0.520 4.840 4.320 -0.000 0.000 0.250 491 A C -2.012 175.322 177.584 -0.416 0.000 1.078 491 A CA -0.598 51.039 52.037 -0.666 0.000 0.761 491 A CB -0.109 18.775 19.000 -0.194 0.000 1.012 491 A HN 0.607 nan 8.150 nan 0.000 0.500 492 P HA 0.626 nan 4.420 nan 0.000 0.285 492 P C -1.005 175.625 177.300 -1.117 0.000 1.280 492 P CA -0.472 62.266 63.100 -0.603 0.000 0.862 492 P CB 0.805 32.222 31.700 -0.472 0.000 1.153 493 F N 0.155 119.675 119.950 -0.717 0.000 2.495 493 F HA 0.454 4.981 4.527 -0.000 0.000 0.327 493 F C -0.033 175.226 175.800 -0.901 0.000 1.103 493 F CA -0.297 57.285 58.000 -0.698 0.000 0.949 493 F CB 1.421 40.218 39.000 -0.338 0.000 1.142 493 F HN 0.202 nan 8.300 nan 0.000 0.457 494 Y N 1.301 121.388 120.300 -0.355 0.000 2.562 494 Y HA 0.821 5.371 4.550 -0.000 0.000 0.343 494 Y C -0.257 175.427 175.900 -0.361 0.000 1.025 494 Y CA -1.622 56.165 58.100 -0.522 0.000 1.082 494 Y CB 1.623 39.463 38.460 -1.034 0.000 1.264 494 Y HN 0.591 nan 8.280 nan 0.000 0.478 495 A N 2.067 124.930 122.820 0.072 0.000 2.393 495 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 495 A C -1.911 175.856 177.584 0.305 0.000 1.050 495 A CA -0.664 51.492 52.037 0.198 0.000 0.724 495 A CB 1.307 20.355 19.000 0.080 0.000 1.248 495 A HN 0.797 nan 8.150 nan 0.000 0.424 496 L N 1.248 122.686 121.223 0.358 0.000 2.409 496 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 496 L C -0.108 176.856 176.870 0.156 0.000 0.980 496 L CA -0.330 54.650 54.840 0.234 0.000 0.826 496 L CB 1.946 44.107 42.059 0.171 0.000 1.268 496 L HN 0.899 nan 8.230 nan 0.000 0.407 497 E N 5.549 125.777 120.200 0.046 0.000 2.129 497 E HA 0.301 4.651 4.350 -0.000 0.000 0.283 497 E C -0.871 175.609 176.600 -0.200 0.000 1.080 497 E CA -0.437 55.837 56.400 -0.211 0.000 0.867 497 E CB 0.680 30.255 29.700 -0.208 0.000 1.056 497 E HN 0.489 nan 8.360 nan 0.000 0.404 498 I N 0.918 121.364 120.570 -0.207 0.000 2.525 498 I HA 0.857 5.027 4.170 -0.000 0.000 0.301 498 I C -0.742 175.312 176.117 -0.105 0.000 0.992 498 I CA -0.864 60.362 61.300 -0.124 0.000 1.162 498 I CB 2.012 39.973 38.000 -0.065 0.000 1.332 498 I HN 0.446 nan 8.210 nan 0.000 0.458 499 A N 5.009 127.812 122.820 -0.028 0.000 2.574 499 A HA 0.822 5.142 4.320 -0.000 0.000 0.297 499 A C -3.011 174.606 177.584 0.055 0.000 1.062 499 A CA -1.566 50.455 52.037 -0.027 0.000 0.686 499 A CB 1.529 20.488 19.000 -0.069 0.000 1.285 499 A HN 0.572 nan 8.150 nan 0.000 0.403 500 P HA 0.412 nan 4.420 nan 0.000 0.268 500 P C -0.416 176.934 177.300 0.084 0.000 1.208 500 P CA 0.347 63.514 63.100 0.111 0.000 0.777 500 P CB 0.919 32.769 31.700 0.250 0.000 0.875 501 A N 1.973 124.857 122.820 0.107 0.000 2.486 501 A HA 0.511 4.831 4.320 -0.000 0.000 0.300 501 A C -0.851 176.763 177.584 0.050 0.000 1.048 501 A CA -0.652 51.353 52.037 -0.054 0.000 0.696 501 A CB 0.948 19.630 19.000 -0.531 0.000 1.278 501 A HN 0.287 nan 8.150 nan 0.000 0.405 502 V N 1.727 121.664 119.914 0.039 0.000 2.740 502 V HA 0.176 4.296 4.120 -0.000 0.000 0.303 502 V C 1.003 177.129 176.094 0.052 0.000 1.054 502 V CA 1.100 63.404 62.300 0.006 0.000 1.106 502 V CB 0.952 32.750 31.823 -0.042 0.000 0.957 502 V HN 1.169 nan 8.190 nan 0.000 0.486 503 H N 2.045 121.084 119.070 -0.051 0.000 2.602 503 H HA 0.314 4.870 4.556 0.000 0.000 0.222 503 H C 0.126 175.462 175.328 0.013 0.000 0.886 503 H CA 0.615 56.654 56.048 -0.015 0.000 1.008 503 H CB 0.551 30.349 29.762 0.061 0.000 1.380 503 H HN 0.788 nan 8.280 nan 0.000 0.417 504 H N -0.441 118.563 119.070 -0.110 0.000 2.974 504 H HA 0.446 5.002 4.556 0.000 0.000 0.366 504 H C -1.233 173.945 175.328 -0.250 0.000 1.155 504 H CA -0.235 55.676 56.048 -0.228 0.000 1.186 504 H CB 1.462 31.103 29.762 -0.202 0.000 1.799 504 H HN 0.204 nan 8.280 nan 0.000 0.541 505 T N 3.208 117.398 114.554 -0.607 0.000 2.853 505 T HA 0.210 4.560 4.350 -0.000 0.000 0.317 505 T C 0.949 175.491 174.700 -0.262 0.000 1.059 505 T CA -0.788 60.978 62.100 -0.557 0.000 0.954 505 T CB 0.722 68.881 68.868 -1.182 0.000 0.994 505 T HN 0.570 nan 8.240 nan 0.000 0.479 506 M N 2.916 122.538 119.600 0.036 0.000 2.229 506 M HA 0.189 4.669 4.480 -0.000 0.000 0.264 506 M C 1.800 178.166 176.300 0.109 0.000 1.063 506 M CA 1.070 56.475 55.300 0.174 0.000 1.114 506 M CB -0.475 32.227 32.600 0.170 0.000 1.387 506 M HN 0.867 nan 8.290 nan 0.000 0.420 507 G N -1.044 107.803 108.800 0.078 0.000 2.583 507 G HA2 0.485 4.445 3.960 -0.000 0.000 0.275 507 G HA3 0.485 4.445 3.960 -0.000 0.000 0.275 507 G C 0.265 175.211 174.900 0.077 0.000 1.342 507 G CA -0.100 45.051 45.100 0.085 0.000 1.030 507 G HN 0.594 nan 8.290 nan 0.000 0.520 508 G N -2.067 106.774 108.800 0.068 0.000 2.347 508 G HA2 0.186 4.146 3.960 -0.000 0.000 0.224 508 G HA3 0.186 4.146 3.960 -0.000 0.000 0.224 508 G C -0.889 174.023 174.900 0.021 0.000 1.318 508 G CA -0.719 44.416 45.100 0.058 0.000 1.016 508 G HN 0.692 nan 8.290 nan 0.000 0.469 509 L N 0.727 121.954 121.223 0.006 0.000 2.375 509 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 509 L C 0.404 177.255 176.870 -0.032 0.000 1.107 509 L CA -0.836 53.997 54.840 -0.012 0.000 0.806 509 L CB 1.529 43.582 42.059 -0.010 0.000 1.146 509 L HN 0.307 nan 8.230 nan 0.000 0.447 510 V N 4.515 124.407 119.914 -0.037 0.000 2.389 510 V HA 0.250 4.370 4.120 -0.000 0.000 0.264 510 V C 0.187 176.243 176.094 -0.063 0.000 1.049 510 V CA -0.162 62.109 62.300 -0.048 0.000 0.932 510 V CB 0.844 32.644 31.823 -0.038 0.000 1.011 510 V HN 0.528 nan 8.190 nan 0.000 0.475 511 I N 2.064 122.586 120.570 -0.080 0.000 2.846 511 I HA 0.844 5.013 4.170 -0.000 0.000 0.307 511 I C -0.188 175.890 176.117 -0.066 0.000 1.053 511 I CA -0.892 60.361 61.300 -0.079 0.000 1.050 511 I CB 2.066 40.014 38.000 -0.086 0.000 1.239 511 I HN 0.551 nan 8.210 nan 0.000 0.439 512 D N 0.894 121.274 120.400 -0.033 0.000 2.511 512 D HA 0.215 4.855 4.640 -0.000 0.000 0.276 512 D C 1.084 177.415 176.300 0.052 0.000 1.220 512 D CA 0.057 54.055 54.000 -0.003 0.000 1.077 512 D CB 0.190 40.988 40.800 -0.003 0.000 1.126 512 D HN 0.764 nan 8.370 nan 0.000 0.583 513 T N -3.787 110.816 114.554 0.083 0.000 3.118 513 T HA 0.033 4.383 4.350 -0.000 0.000 0.260 513 T C 1.103 175.902 174.700 0.164 0.000 1.139 513 T CA 0.429 62.627 62.100 0.164 0.000 1.085 513 T CB -0.301 68.629 68.868 0.105 0.000 0.934 513 T HN 0.327 nan 8.240 nan 0.000 0.518 514 K N 0.806 121.282 120.400 0.126 0.000 2.404 514 K HA 0.583 4.903 4.320 -0.000 0.000 0.194 514 K C 1.013 177.737 176.600 0.206 0.000 1.023 514 K CA 0.358 56.727 56.287 0.138 0.000 1.094 514 K CB 0.150 32.729 32.500 0.133 0.000 0.841 514 K HN 0.370 nan 8.250 nan 0.000 0.523 515 A N 1.402 124.341 122.820 0.199 0.000 2.996 515 A HA -0.209 4.111 4.320 -0.000 0.000 0.257 515 A C -0.363 177.312 177.584 0.152 0.000 1.394 515 A CA 0.705 52.858 52.037 0.193 0.000 0.820 515 A CB -2.053 17.107 19.000 0.268 0.000 1.054 515 A HN 0.445 nan 8.150 nan 0.000 0.619 516 E N -0.342 119.873 120.200 0.025 0.000 2.289 516 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 516 E C 0.104 176.587 176.600 -0.194 0.000 1.032 516 E CA -0.387 55.877 56.400 -0.226 0.000 0.854 516 E CB 1.300 30.858 29.700 -0.236 0.000 1.046 516 E HN 0.345 nan 8.360 nan 0.000 0.409 517 V N 5.166 124.928 119.914 -0.253 0.000 2.530 517 V HA 0.073 4.193 4.120 -0.000 0.000 0.282 517 V C 0.389 176.392 176.094 -0.151 0.000 1.048 517 V CA -0.157 62.049 62.300 -0.156 0.000 0.997 517 V CB 0.839 32.586 31.823 -0.126 0.000 0.987 517 V HN 0.563 nan 8.190 nan 0.000 0.477 518 K N 2.795 123.134 120.400 -0.102 0.000 2.090 518 K HA 0.632 4.952 4.320 -0.000 0.000 0.249 518 K C 0.265 176.824 176.600 -0.068 0.000 0.995 518 K CA -0.309 55.927 56.287 -0.085 0.000 0.914 518 K CB 1.181 33.644 32.500 -0.063 0.000 1.057 518 K HN 0.776 nan 8.250 nan 0.000 0.462 519 S N 1.279 116.944 115.700 -0.058 0.000 2.545 519 S HA 0.011 4.481 4.470 -0.000 0.000 0.275 519 S C 1.100 175.681 174.600 -0.033 0.000 1.299 519 S CA -0.430 57.743 58.200 -0.044 0.000 1.048 519 S CB 0.682 63.858 63.200 -0.040 0.000 0.938 519 S HN 0.631 nan 8.310 nan 0.000 0.496 520 E N 2.405 122.589 120.200 -0.027 0.000 2.028 520 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 520 E C 1.170 177.759 176.600 -0.018 0.000 0.988 520 E CA 1.397 57.785 56.400 -0.020 0.000 0.799 520 E CB -0.169 29.521 29.700 -0.016 0.000 0.755 520 E HN 0.777 nan 8.360 nan 0.000 0.447 521 K N -0.451 119.939 120.400 -0.018 0.000 2.152 521 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 521 K C 2.106 178.697 176.600 -0.016 0.000 1.048 521 K CA 1.868 58.146 56.287 -0.016 0.000 0.933 521 K CB -0.087 32.404 32.500 -0.015 0.000 0.721 521 K HN 0.345 nan 8.250 nan 0.000 0.447 522 T N -4.448 110.095 114.554 -0.019 0.000 2.966 522 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 522 T C 1.246 175.934 174.700 -0.020 0.000 0.961 522 T CA 0.855 62.945 62.100 -0.018 0.000 0.915 522 T CB 0.970 69.827 68.868 -0.018 0.000 1.186 522 T HN 0.305 nan 8.240 nan 0.000 0.505 523 G N 0.883 109.668 108.800 -0.024 0.000 2.195 523 G HA2 0.059 4.019 3.960 -0.000 0.000 0.246 523 G HA3 0.059 4.019 3.960 -0.000 0.000 0.246 523 G C 0.255 175.136 174.900 -0.031 0.000 0.984 523 G CA 0.683 45.768 45.100 -0.025 0.000 0.633 523 G HN 1.092 nan 8.290 nan 0.000 0.525 524 K N 0.383 120.762 120.400 -0.035 0.000 2.139 524 K HA 0.888 5.208 4.320 -0.000 0.000 0.243 524 K C -2.301 174.260 176.600 -0.065 0.000 0.983 524 K CA -1.236 55.026 56.287 -0.042 0.000 0.890 524 K CB 0.268 32.750 32.500 -0.031 0.000 1.090 524 K HN 0.154 nan 8.250 nan 0.000 0.445 525 P HA 0.140 nan 4.420 nan 0.000 0.269 525 P C -0.223 176.990 177.300 -0.144 0.000 1.217 525 P CA -0.272 62.743 63.100 -0.141 0.000 0.783 525 P CB 0.334 31.928 31.700 -0.176 0.000 0.898 526 I N -0.146 120.316 120.570 -0.181 0.000 2.331 526 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 526 I C -0.442 175.537 176.117 -0.230 0.000 0.998 526 I CA -0.407 60.801 61.300 -0.154 0.000 1.267 526 I CB 1.069 39.001 38.000 -0.113 0.000 1.386 526 I HN 0.161 nan 8.210 nan 0.000 0.476 527 T N 6.068 120.521 114.554 -0.168 0.000 2.793 527 T HA 0.309 4.659 4.350 -0.000 0.000 0.289 527 T C 1.101 175.648 174.700 -0.257 0.000 0.956 527 T CA 0.676 62.657 62.100 -0.200 0.000 1.177 527 T CB 0.386 69.269 68.868 0.025 0.000 0.897 527 T HN 1.180 nan 8.240 nan 0.000 0.533 528 G N 2.808 111.229 108.800 -0.632 0.000 2.175 528 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 528 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 528 G C 0.005 174.810 174.900 -0.160 0.000 0.982 528 G CA -0.508 44.374 45.100 -0.364 0.000 0.641 528 G HN 0.663 nan 8.290 nan 0.000 0.527 529 L N 1.000 122.008 121.223 -0.357 0.000 2.265 529 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 529 L C -0.415 176.229 176.870 -0.377 0.000 1.033 529 L CA -0.745 53.959 54.840 -0.228 0.000 0.814 529 L CB 0.653 42.601 42.059 -0.184 0.000 1.203 529 L HN 0.171 nan 8.230 nan 0.000 0.423 530 Y N 2.636 122.895 120.300 -0.069 0.000 2.524 530 Y HA 0.733 5.283 4.550 -0.000 0.000 0.344 530 Y C 0.152 176.043 175.900 -0.014 0.000 1.012 530 Y CA -0.685 57.388 58.100 -0.045 0.000 1.068 530 Y CB 2.218 40.655 38.460 -0.038 0.000 1.249 530 Y HN 0.565 nan 8.280 nan 0.000 0.468 531 A N 1.029 123.925 122.820 0.126 0.000 2.539 531 A HA 0.982 5.302 4.320 -0.000 0.000 0.296 531 A C -1.608 176.029 177.584 0.088 0.000 1.073 531 A CA -0.314 51.775 52.037 0.086 0.000 0.700 531 A CB 1.414 20.438 19.000 0.039 0.000 1.296 531 A HN 1.089 nan 8.150 nan 0.000 0.405 532 A N 0.171 123.046 122.820 0.091 0.000 2.594 532 A HA 0.997 5.317 4.320 -0.000 0.000 0.295 532 A C 0.404 178.050 177.584 0.104 0.000 1.071 532 A CA 0.358 52.463 52.037 0.113 0.000 0.685 532 A CB 0.796 19.893 19.000 0.162 0.000 1.285 532 A HN 2.942 nan 8.150 nan 0.000 0.405 533 G N 0.379 109.249 108.800 0.118 0.000 2.632 533 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.224 533 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.224 533 G C 0.599 175.555 174.900 0.093 0.000 1.341 533 G CA 0.693 45.866 45.100 0.122 0.000 0.880 533 G HN 1.469 nan 8.290 nan 0.000 0.566 534 E N -0.893 119.351 120.200 0.073 0.000 2.455 534 E HA 0.023 4.373 4.350 -0.000 0.000 0.202 534 E C 2.334 178.919 176.600 -0.025 0.000 1.045 534 E CA 1.423 57.813 56.400 -0.017 0.000 0.872 534 E CB -0.071 29.531 29.700 -0.164 0.000 0.792 534 E HN 0.789 nan 8.360 nan 0.000 0.542 535 V N 0.323 120.250 119.914 0.023 0.000 2.591 535 V HA -0.069 4.051 4.120 -0.000 0.000 0.249 535 V C 1.176 177.289 176.094 0.032 0.000 1.053 535 V CA 1.492 63.816 62.300 0.041 0.000 1.068 535 V CB -0.060 31.796 31.823 0.054 0.000 0.689 535 V HN 0.463 nan 8.190 nan 0.000 0.462 536 T N -1.322 113.240 114.554 0.013 0.000 2.847 536 T HA 0.649 4.999 4.350 -0.000 0.000 0.279 536 T C 0.166 174.863 174.700 -0.005 0.000 0.984 536 T CA 0.067 62.157 62.100 -0.015 0.000 0.988 536 T CB 1.451 70.275 68.868 -0.074 0.000 1.040 536 T HN 0.533 nan 8.240 nan 0.000 0.528 537 G N -2.067 106.718 108.800 -0.025 0.000 2.818 537 G HA2 0.603 4.563 3.960 -0.000 0.000 0.286 537 G HA3 0.603 4.563 3.960 -0.000 0.000 0.286 537 G C 0.649 175.512 174.900 -0.061 0.000 1.364 537 G CA -0.456 44.639 45.100 -0.009 0.000 0.938 537 G HN 1.783 nan 8.290 nan 0.000 0.490 538 G N -1.963 106.804 108.800 -0.055 0.000 2.284 538 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 538 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 538 G C 1.325 176.130 174.900 -0.158 0.000 1.012 538 G CA 1.115 46.161 45.100 -0.089 0.000 0.618 538 G HN 1.354 nan 8.290 nan 0.000 0.521 539 V N 0.850 120.611 119.914 -0.255 0.000 2.407 539 V HA 0.038 4.158 4.120 -0.000 0.000 0.245 539 V C 1.934 177.707 176.094 -0.536 0.000 1.041 539 V CA 2.039 64.084 62.300 -0.426 0.000 1.040 539 V CB -0.443 31.039 31.823 -0.569 0.000 0.671 539 V HN 0.568 nan 8.190 nan 0.000 0.455 540 H N 0.024 119.080 119.070 -0.023 0.000 2.517 540 H HA 0.385 4.941 4.556 -0.000 0.000 0.282 540 H C 1.575 176.864 175.328 -0.064 0.000 1.023 540 H CA 0.618 56.646 56.048 -0.033 0.000 1.169 540 H CB -0.070 29.679 29.762 -0.022 0.000 1.454 540 H HN 0.461 nan 8.280 nan 0.000 0.556 541 G N 1.386 110.167 108.800 -0.032 0.000 2.611 541 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.301 541 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.301 541 G C 1.125 175.914 174.900 -0.185 0.000 1.233 541 G CA 1.064 46.104 45.100 -0.101 0.000 0.993 541 G HN 0.528 nan 8.290 nan 0.000 0.553 542 A N -0.098 122.510 122.820 -0.353 0.000 2.308 542 A HA 0.589 4.909 4.320 -0.000 0.000 0.217 542 A C 0.745 178.171 177.584 -0.262 0.000 1.216 542 A CA 1.510 53.147 52.037 -0.668 0.000 0.864 542 A CB -0.093 18.295 19.000 -1.020 0.000 0.902 542 A HN 1.447 nan 8.150 nan 0.000 0.499 543 N N -0.827 117.799 118.700 -0.122 0.000 2.635 543 N HA 0.218 4.958 4.740 -0.000 0.000 0.260 543 N C -1.138 174.351 175.510 -0.035 0.000 1.078 543 N CA -0.429 52.588 53.050 -0.056 0.000 1.012 543 N CB 1.125 39.577 38.487 -0.059 0.000 1.677 543 N HN 0.232 nan 8.380 nan 0.000 0.514 544 R N 4.025 124.477 120.500 -0.081 0.000 2.297 544 R HA 0.450 4.790 4.340 -0.000 0.000 0.308 544 R C -0.486 175.726 176.300 -0.147 0.000 1.029 544 R CA -0.501 55.494 56.100 -0.174 0.000 0.929 544 R CB 0.578 30.540 30.300 -0.564 0.000 1.046 544 R HN 0.559 nan 8.270 nan 0.000 0.461 545 L N 3.389 124.568 121.223 -0.073 0.000 2.453 545 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 545 L C 1.091 177.919 176.870 -0.069 0.000 1.182 545 L CA -0.046 54.766 54.840 -0.048 0.000 0.858 545 L CB 0.766 42.825 42.059 0.001 0.000 1.120 545 L HN 0.850 nan 8.230 nan 0.000 0.474 546 G N 1.521 110.297 108.800 -0.040 0.000 2.225 546 G HA2 0.303 4.263 3.960 -0.000 0.000 0.245 546 G HA3 0.303 4.263 3.960 -0.000 0.000 0.245 546 G C 0.964 175.864 174.900 0.000 0.000 1.249 546 G CA 0.417 45.509 45.100 -0.012 0.000 0.919 546 G HN 1.105 nan 8.290 nan 0.000 0.486 547 G N 1.747 110.549 108.800 0.003 0.000 2.175 547 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 547 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 547 G C 0.994 175.912 174.900 0.029 0.000 0.982 547 G CA 0.572 45.688 45.100 0.028 0.000 0.641 547 G HN 0.709 nan 8.290 nan 0.000 0.527 548 N N 0.118 118.816 118.700 -0.005 0.000 2.409 548 N HA 0.253 4.993 4.740 -0.000 0.000 0.174 548 N C 2.654 178.213 175.510 0.082 0.000 1.037 548 N CA 0.745 53.841 53.050 0.075 0.000 0.898 548 N CB -0.064 38.515 38.487 0.154 0.000 1.010 548 N HN 0.502 nan 8.380 nan 0.000 0.445 549 A N 1.992 124.751 122.820 -0.100 0.000 1.892 549 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 549 A C 1.963 179.609 177.584 0.104 0.000 1.188 549 A CA 1.129 53.151 52.037 -0.025 0.000 0.631 549 A CB -0.505 18.436 19.000 -0.099 0.000 0.822 549 A HN 0.148 nan 8.150 nan 0.000 0.447 550 I N -0.187 120.429 120.570 0.077 0.000 2.286 550 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 550 I C 2.718 178.903 176.117 0.113 0.000 1.115 550 I CA 1.905 63.263 61.300 0.095 0.000 1.392 550 I CB -1.439 36.610 38.000 0.082 0.000 1.065 550 I HN 0.439 nan 8.210 nan 0.000 0.418 551 S N 0.567 116.333 115.700 0.111 0.000 2.383 551 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 551 S C 1.850 176.535 174.600 0.142 0.000 1.026 551 S CA 1.705 59.968 58.200 0.104 0.000 0.981 551 S CB -0.215 63.036 63.200 0.085 0.000 0.818 551 S HN 0.492 nan 8.310 nan 0.000 0.472 552 D N 1.974 122.501 120.400 0.211 0.000 2.087 552 D HA -0.148 4.492 4.640 -0.000 0.000 0.192 552 D C 2.010 178.482 176.300 0.288 0.000 0.993 552 D CA 2.049 56.231 54.000 0.303 0.000 0.828 552 D CB -0.675 40.347 40.800 0.370 0.000 0.968 552 D HN 0.654 nan 8.370 nan 0.000 0.448 553 I N -1.632 119.071 120.570 0.223 0.000 2.361 553 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 553 I C 2.061 178.286 176.117 0.180 0.000 1.133 553 I CA 0.828 62.246 61.300 0.197 0.000 1.413 553 I CB -0.459 37.638 38.000 0.162 0.000 1.073 553 I HN -0.065 nan 8.210 nan 0.000 0.424 554 V N 1.734 121.749 119.914 0.169 0.000 2.302 554 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 554 V C 2.684 178.835 176.094 0.094 0.000 1.036 554 V CA 2.519 64.942 62.300 0.204 0.000 1.020 554 V CB -0.918 31.047 31.823 0.236 0.000 0.657 554 V HN 0.484 nan 8.190 nan 0.000 0.453 555 T N -0.545 114.010 114.554 0.003 0.000 2.580 555 T HA -0.259 4.091 4.350 -0.000 0.000 0.265 555 T C 1.785 176.304 174.700 -0.302 0.000 1.063 555 T CA 2.440 64.418 62.100 -0.203 0.000 1.170 555 T CB -0.469 68.228 68.868 -0.286 0.000 0.863 555 T HN 0.458 nan 8.240 nan 0.000 0.418 556 Y N 1.190 121.487 120.300 -0.005 0.000 2.163 556 Y HA 0.014 4.564 4.550 -0.000 0.000 0.288 556 Y C 2.889 178.790 175.900 0.002 0.000 1.136 556 Y CA 0.940 59.038 58.100 -0.003 0.000 1.147 556 Y CB -0.971 37.500 38.460 0.018 0.000 0.987 556 Y HN 0.292 nan 8.280 nan 0.000 0.509 557 G N -0.043 108.849 108.800 0.154 0.000 2.476 557 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 557 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 557 G C 1.714 176.635 174.900 0.036 0.000 1.164 557 G CA 1.234 46.406 45.100 0.119 0.000 0.768 557 G HN 0.294 nan 8.290 nan 0.000 0.560 558 R N 0.066 120.525 120.500 -0.068 0.000 2.080 558 R HA -0.048 4.292 4.340 -0.000 0.000 0.236 558 R C 2.653 178.820 176.300 -0.222 0.000 1.137 558 R CA 1.577 57.503 56.100 -0.290 0.000 0.943 558 R CB -0.391 29.442 30.300 -0.779 0.000 0.846 558 R HN 0.446 nan 8.270 nan 0.000 0.431 559 I N 0.766 121.222 120.570 -0.191 0.000 2.127 559 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 559 I C 2.636 178.719 176.117 -0.057 0.000 1.075 559 I CA 1.375 62.597 61.300 -0.130 0.000 1.334 559 I CB -0.533 37.403 38.000 -0.107 0.000 1.040 559 I HN 0.350 nan 8.210 nan 0.000 0.405 560 A N 1.124 123.951 122.820 0.013 0.000 1.870 560 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 560 A C 2.454 179.966 177.584 -0.121 0.000 1.224 560 A CA 2.516 54.562 52.037 0.015 0.000 0.650 560 A CB -1.749 17.300 19.000 0.083 0.000 0.836 560 A HN 0.488 nan 8.150 nan 0.000 0.454 561 G N -1.018 107.739 108.800 -0.072 0.000 2.469 561 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.219 561 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.219 561 G C 1.741 176.574 174.900 -0.112 0.000 1.150 561 G CA 1.833 46.889 45.100 -0.074 0.000 0.763 561 G HN 0.985 nan 8.290 nan 0.000 0.561 562 A N 0.455 123.206 122.820 -0.114 0.000 1.898 562 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 562 A C 2.713 180.214 177.584 -0.137 0.000 1.181 562 A CA 2.129 54.101 52.037 -0.109 0.000 0.620 562 A CB -0.467 18.463 19.000 -0.116 0.000 0.819 562 A HN 0.313 nan 8.150 nan 0.000 0.442 563 S N -0.004 115.578 115.700 -0.196 0.000 2.368 563 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 563 S C 2.282 176.572 174.600 -0.517 0.000 1.029 563 S CA 1.070 59.123 58.200 -0.246 0.000 0.988 563 S CB -0.400 62.701 63.200 -0.166 0.000 0.838 563 S HN 0.769 nan 8.310 nan 0.000 0.462 564 A N 1.397 123.733 122.820 -0.807 0.000 1.969 564 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 564 A C 2.284 179.768 177.584 -0.167 0.000 1.169 564 A CA 1.508 53.114 52.037 -0.719 0.000 0.635 564 A CB -0.848 17.828 19.000 -0.539 0.000 0.810 564 A HN 0.495 nan 8.150 nan 0.000 0.445 565 A N -0.389 122.358 122.820 -0.121 0.000 1.929 565 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 565 A C 2.364 179.946 177.584 -0.002 0.000 1.176 565 A CA 2.327 54.344 52.037 -0.034 0.000 0.628 565 A CB -0.779 18.201 19.000 -0.034 0.000 0.816 565 A HN 0.631 nan 8.150 nan 0.000 0.444 566 K N -0.765 119.633 120.400 -0.003 0.000 2.057 566 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 566 K C 1.882 178.521 176.600 0.065 0.000 1.049 566 K CA 1.595 57.895 56.287 0.022 0.000 0.931 566 K CB -1.275 31.244 32.500 0.032 0.000 0.714 566 K HN 0.516 nan 8.250 nan 0.000 0.440 567 F N 1.580 121.510 119.950 -0.033 0.000 2.025 567 F HA -0.135 4.392 4.527 0.000 0.000 0.297 567 F C 2.678 178.491 175.800 0.021 0.000 1.132 567 F CA 2.070 60.088 58.000 0.030 0.000 1.191 567 F CB -0.642 38.423 39.000 0.108 0.000 0.963 567 F HN 0.243 nan 8.300 nan 0.000 0.481 568 A N 0.058 122.911 122.820 0.055 0.000 2.032 568 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 568 A C 2.111 179.639 177.584 -0.093 0.000 1.165 568 A CA 2.328 54.335 52.037 -0.049 0.000 0.645 568 A CB -1.505 17.523 19.000 0.047 0.000 0.807 568 A HN 0.496 nan 8.150 nan 0.000 0.453 569 K N 0.335 120.694 120.400 -0.068 0.000 2.525 569 K HA 0.150 4.470 4.320 -0.000 0.000 0.192 569 K C 0.272 176.818 176.600 -0.091 0.000 1.029 569 K CA 1.218 57.468 56.287 -0.062 0.000 1.029 569 K CB -0.930 31.551 32.500 -0.033 0.000 0.814 569 K HN 0.938 nan 8.250 nan 0.000 0.503 570 D N 0.000 120.306 120.400 -0.157 0.000 6.856 570 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 570 D CA 0.000 53.894 54.000 -0.176 0.000 0.868 570 D CB 0.000 40.706 40.800 -0.157 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683