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 2iid_1_D DATA FIRST_RESID 4 DATA SEQUENCE RNPLAEcFQE NDYEEFLEIA RNGLKATSNP KHVVIVGAGM AGLSAAYVLA DATA SEQUENCE GAGHQVTVLE ASERPGGRVR TYRNEEAGWY ANLGPMRLPE KHRIVREYIR DATA SEQUENCE KFDLRLNEFS QENDNAWYFI KNIRKKVGEV KKDPGLLKYP VKPSEAGKSA DATA SEQUENCE GQLYEESLGK VVEELKRTNc SYILNKYDTY STKEYLIKEG DLSPGAVDMI DATA SEQUENCE GDLLNEDSGY YVSFIESLKH DDIFAYEKRF DEIVDGMDKL PTAMYRDIQD DATA SEQUENCE KVHFNAQVIK IQQNDQKVTV VYETLSKETP SVTADYVIVC TTSRAVRLIK DATA SEQUENCE FNPPLLPKKA HALRSVHYRS GTKIFLTcTT KFWEDDGIHG GKSTTDLPSR DATA SEQUENCE FIYYPNHNFT NGVGVIIAYG IGDDANFFQA LDFKDCADIV FNDLSLIHQL DATA SEQUENCE PKKDIQSFcY PSVIQKWSLD KYAMGGITTF TPYQFQHFSD PLTASQGRIY DATA SEQUENCE FAGEYTAQAH GWIDSTIKSG LRAARDVNLA SEN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.241 176.300 -0.099 0.000 0.893 4 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 4 R CB 0.000 30.309 30.300 0.015 0.000 0.687 5 N N 3.066 121.472 118.700 -0.490 0.000 2.405 5 N HA 0.128 4.867 4.740 -0.001 0.000 0.260 5 N C -1.758 173.606 175.510 -0.244 0.000 1.152 5 N CA -1.606 51.056 53.050 -0.646 0.000 0.948 5 N CB 1.405 39.219 38.487 -1.121 0.000 1.111 5 N HN 0.234 nan 8.380 nan 0.000 0.485 6 P HA -0.129 nan 4.420 nan 0.000 0.221 6 P C 0.841 178.079 177.300 -0.103 0.000 1.145 6 P CA 1.116 64.173 63.100 -0.071 0.000 0.795 6 P CB 0.365 32.054 31.700 -0.019 0.000 0.775 7 L N -1.644 119.514 121.223 -0.109 0.000 2.607 7 L HA 0.240 4.580 4.340 -0.001 0.000 0.228 7 L C 2.471 179.190 176.870 -0.252 0.000 1.123 7 L CA 0.197 54.936 54.840 -0.169 0.000 0.890 7 L CB -0.723 41.301 42.059 -0.058 0.000 1.103 7 L HN -0.127 nan 8.230 nan 0.000 0.468 8 A N 0.760 123.468 122.820 -0.187 0.000 1.940 8 A HA -0.252 4.067 4.320 -0.001 0.000 0.221 8 A C 2.181 179.642 177.584 -0.206 0.000 1.190 8 A CA 1.822 53.758 52.037 -0.170 0.000 0.647 8 A CB -0.264 18.614 19.000 -0.203 0.000 0.821 8 A HN 0.401 nan 8.150 nan 0.000 0.457 9 E N -0.374 119.691 120.200 -0.225 0.000 2.118 9 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 9 E C 2.073 178.506 176.600 -0.278 0.000 0.992 9 E CA 1.461 57.736 56.400 -0.208 0.000 0.804 9 E CB -0.934 28.666 29.700 -0.168 0.000 0.741 9 E HN 0.731 nan 8.360 nan 0.000 0.458 10 c N 0.090 118.401 118.600 -0.482 0.000 2.481 10 c HA 0.019 4.589 4.570 -0.001 0.000 0.275 10 c C 1.576 175.269 174.090 -0.661 0.000 1.419 10 c CA -0.169 55.777 56.329 -0.639 0.000 1.773 10 c CB -1.194 40.785 42.510 -0.884 0.000 1.862 10 c HN 0.163 nan 8.230 nan 0.000 0.530 11 F N 0.457 120.305 119.950 -0.170 0.000 2.668 11 F HA 0.256 4.782 4.527 -0.001 0.000 0.301 11 F C 0.959 176.641 175.800 -0.197 0.000 1.106 11 F CA -0.572 57.310 58.000 -0.197 0.000 1.289 11 F CB -0.758 38.111 39.000 -0.218 0.000 1.006 11 F HN 0.244 nan 8.300 nan 0.000 0.535 12 Q N 1.329 121.088 119.800 -0.067 0.000 2.314 12 Q HA 0.111 4.451 4.340 -0.001 0.000 0.258 12 Q C 0.235 176.195 176.000 -0.067 0.000 0.954 12 Q CA -0.222 55.518 55.803 -0.105 0.000 0.890 12 Q CB 0.965 29.642 28.738 -0.102 0.000 1.210 12 Q HN 0.144 nan 8.270 nan 0.000 0.410 13 E N 2.478 122.621 120.200 -0.094 0.000 2.376 13 E HA 0.021 4.371 4.350 -0.001 0.000 0.266 13 E C -0.437 176.238 176.600 0.125 0.000 1.009 13 E CA -0.122 56.297 56.400 0.030 0.000 0.902 13 E CB 0.426 30.206 29.700 0.135 0.000 0.972 13 E HN 0.412 nan 8.360 nan 0.000 0.439 14 N N 2.888 121.664 118.700 0.126 0.000 2.412 14 N HA -0.075 4.664 4.740 -0.001 0.000 0.254 14 N C -0.187 175.486 175.510 0.272 0.000 1.232 14 N CA 0.429 53.573 53.050 0.157 0.000 0.880 14 N CB 0.236 38.805 38.487 0.136 0.000 1.076 14 N HN 0.369 nan 8.380 nan 0.000 0.458 15 D N 0.224 120.745 120.400 0.201 0.000 2.837 15 D HA -0.254 4.386 4.640 -0.001 0.000 0.230 15 D C 0.643 177.093 176.300 0.250 0.000 1.152 15 D CA 0.541 54.635 54.000 0.156 0.000 0.736 15 D CB -1.482 39.371 40.800 0.088 0.000 1.084 15 D HN 0.635 nan 8.370 nan 0.000 0.429 16 Y N 0.484 120.869 120.300 0.141 0.000 2.165 16 Y HA -0.194 4.356 4.550 -0.001 0.000 0.286 16 Y C 2.317 178.266 175.900 0.083 0.000 1.155 16 Y CA 2.490 60.674 58.100 0.140 0.000 1.164 16 Y CB 0.041 38.534 38.460 0.054 0.000 0.978 16 Y HN 0.233 nan 8.280 nan 0.000 0.513 17 E N -0.065 120.196 120.200 0.101 0.000 2.085 17 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 17 E C 1.967 178.504 176.600 -0.105 0.000 0.994 17 E CA 1.725 58.120 56.400 -0.009 0.000 0.801 17 E CB -0.084 29.620 29.700 0.007 0.000 0.743 17 E HN 0.617 nan 8.360 nan 0.000 0.453 18 E N -0.734 119.372 120.200 -0.156 0.000 2.110 18 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 18 E C 1.725 178.111 176.600 -0.357 0.000 0.988 18 E CA 1.105 57.327 56.400 -0.297 0.000 0.804 18 E CB -0.072 29.354 29.700 -0.458 0.000 0.745 18 E HN 0.289 nan 8.360 nan 0.000 0.458 19 F N -0.073 119.785 119.950 -0.153 0.000 2.335 19 F HA -0.016 4.510 4.527 -0.001 0.000 0.296 19 F C 1.983 177.634 175.800 -0.249 0.000 1.091 19 F CA 0.228 58.121 58.000 -0.179 0.000 1.399 19 F CB -0.289 38.603 39.000 -0.180 0.000 1.067 19 F HN 0.039 nan 8.300 nan 0.000 0.520 20 L N 0.584 121.682 121.223 -0.208 0.000 2.083 20 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 20 L C 2.275 179.048 176.870 -0.162 0.000 1.083 20 L CA 1.821 56.518 54.840 -0.239 0.000 0.752 20 L CB -0.866 41.032 42.059 -0.269 0.000 0.899 20 L HN 0.082 nan 8.230 nan 0.000 0.433 21 E N -0.071 120.048 120.200 -0.136 0.000 2.077 21 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 21 E C 2.107 178.651 176.600 -0.095 0.000 0.989 21 E CA 1.793 58.125 56.400 -0.114 0.000 0.800 21 E CB -0.377 29.256 29.700 -0.112 0.000 0.746 21 E HN 0.610 nan 8.360 nan 0.000 0.452 22 I N 0.411 120.939 120.570 -0.071 0.000 2.163 22 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 22 I C 2.393 178.510 176.117 0.000 0.000 1.085 22 I CA 1.165 62.465 61.300 -0.001 0.000 1.347 22 I CB -0.474 37.571 38.000 0.076 0.000 1.044 22 I HN 0.189 nan 8.210 nan 0.000 0.408 23 A N 0.643 123.420 122.820 -0.072 0.000 1.917 23 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 23 A C 2.417 179.756 177.584 -0.409 0.000 1.182 23 A CA 1.828 53.658 52.037 -0.345 0.000 0.633 23 A CB -0.599 18.126 19.000 -0.458 0.000 0.819 23 A HN 0.333 nan 8.150 nan 0.000 0.448 24 R N -1.304 119.048 120.500 -0.248 0.000 2.057 24 R HA -0.010 4.330 4.340 -0.001 0.000 0.229 24 R C 0.696 176.922 176.300 -0.123 0.000 1.136 24 R CA 1.458 57.439 56.100 -0.198 0.000 0.952 24 R CB -0.056 30.156 30.300 -0.146 0.000 0.848 24 R HN 0.482 nan 8.270 nan 0.000 0.430 25 N N -1.163 117.490 118.700 -0.078 0.000 2.143 25 N HA 0.157 4.896 4.740 -0.001 0.000 0.222 25 N C -0.185 175.316 175.510 -0.014 0.000 1.264 25 N CA 0.763 53.787 53.050 -0.044 0.000 0.897 25 N CB 1.878 40.335 38.487 -0.049 0.000 1.092 25 N HN 0.308 nan 8.380 nan 0.000 0.516 26 G N 0.929 109.736 108.800 0.011 0.000 2.756 26 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.678 26 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.678 26 G C -0.552 174.364 174.900 0.026 0.000 1.349 26 G CA -0.767 44.361 45.100 0.046 0.000 0.847 26 G HN 0.111 nan 8.290 nan 0.000 0.548 27 L N 0.051 121.299 121.223 0.042 0.000 2.476 27 L HA 0.342 4.681 4.340 -0.001 0.000 0.255 27 L C 1.479 178.351 176.870 0.003 0.000 1.218 27 L CA -0.342 54.513 54.840 0.025 0.000 0.819 27 L CB 0.417 42.506 42.059 0.050 0.000 1.119 27 L HN 0.660 nan 8.230 nan 0.000 0.485 28 K N 1.463 121.859 120.400 -0.007 0.000 2.383 28 K HA 0.262 4.582 4.320 -0.001 0.000 0.286 28 K C -0.276 176.315 176.600 -0.016 0.000 1.051 28 K CA -0.479 55.798 56.287 -0.016 0.000 0.974 28 K CB 0.797 33.285 32.500 -0.021 0.000 0.968 28 K HN 0.646 nan 8.250 nan 0.000 0.475 29 A N 3.692 126.493 122.820 -0.031 0.000 2.587 29 A HA -0.032 4.287 4.320 -0.001 0.000 0.235 29 A C 0.380 177.923 177.584 -0.068 0.000 1.044 29 A CA 0.456 52.459 52.037 -0.056 0.000 0.754 29 A CB 0.185 19.151 19.000 -0.055 0.000 0.968 29 A HN 0.782 nan 8.150 nan 0.000 0.509 30 T N 0.579 115.054 114.554 -0.131 0.000 2.913 30 T HA 0.371 4.721 4.350 -0.001 0.000 0.287 30 T C 1.350 175.991 174.700 -0.098 0.000 1.008 30 T CA 0.159 62.179 62.100 -0.133 0.000 1.067 30 T CB 0.516 69.186 68.868 -0.329 0.000 0.996 30 T HN 1.240 nan 8.240 nan 0.000 0.513 31 S N 2.823 118.495 115.700 -0.046 0.000 2.556 31 S HA 0.233 4.703 4.470 -0.001 0.000 0.216 31 S C 0.502 175.093 174.600 -0.015 0.000 0.970 31 S CA -0.386 57.797 58.200 -0.028 0.000 0.912 31 S CB -0.088 63.107 63.200 -0.010 0.000 0.790 31 S HN 0.614 nan 8.310 nan 0.000 0.504 32 N N 1.999 120.691 118.700 -0.013 0.000 2.751 32 N HA 0.408 5.147 4.740 -0.001 0.000 0.234 32 N C -3.411 172.122 175.510 0.038 0.000 1.403 32 N CA -1.373 51.694 53.050 0.029 0.000 0.747 32 N CB 1.228 39.758 38.487 0.071 0.000 1.326 32 N HN 0.019 nan 8.380 nan 0.000 0.532 33 P HA 0.040 nan 4.420 nan 0.000 0.262 33 P C -0.347 177.058 177.300 0.176 0.000 1.182 33 P CA 0.486 63.563 63.100 -0.037 0.000 0.761 33 P CB 0.663 32.328 31.700 -0.058 0.000 0.795 34 K N 1.788 122.457 120.400 0.448 0.000 2.346 34 K HA 0.419 4.739 4.320 -0.001 0.000 0.238 34 K C -0.640 176.157 176.600 0.328 0.000 1.039 34 K CA -0.828 55.667 56.287 0.348 0.000 0.861 34 K CB 1.155 33.880 32.500 0.374 0.000 1.278 34 K HN 0.463 nan 8.250 nan 0.000 0.460 35 H N 0.659 119.802 119.070 0.121 0.000 2.519 35 H HA 0.433 4.989 4.556 -0.001 0.000 0.316 35 H C -1.362 174.007 175.328 0.068 0.000 1.065 35 H CA -0.681 55.410 56.048 0.073 0.000 1.264 35 H CB 0.432 30.214 29.762 0.032 0.000 1.413 35 H HN 0.112 nan 8.280 nan 0.000 0.465 36 V N 6.514 126.518 119.914 0.152 0.000 2.487 36 V HA 0.273 4.392 4.120 -0.001 0.000 0.298 36 V C -0.260 175.767 176.094 -0.111 0.000 1.028 36 V CA -0.922 61.367 62.300 -0.018 0.000 0.860 36 V CB 1.802 33.614 31.823 -0.018 0.000 0.991 36 V HN 0.558 nan 8.190 nan 0.000 0.427 37 V N 5.866 125.668 119.914 -0.188 0.000 2.439 37 V HA 0.450 4.570 4.120 -0.001 0.000 0.282 37 V C -0.184 175.854 176.094 -0.093 0.000 1.039 37 V CA -0.459 61.743 62.300 -0.163 0.000 0.913 37 V CB 1.586 33.291 31.823 -0.197 0.000 0.983 37 V HN 0.563 nan 8.190 nan 0.000 0.460 38 I N 5.561 126.082 120.570 -0.081 0.000 2.362 38 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 38 I C -0.048 176.025 176.117 -0.075 0.000 0.994 38 I CA -0.669 60.595 61.300 -0.060 0.000 1.158 38 I CB 1.588 39.563 38.000 -0.040 0.000 1.315 38 I HN 0.229 nan 8.210 nan 0.000 0.451 39 V N 5.451 125.334 119.914 -0.052 0.000 2.348 39 V HA 0.755 4.875 4.120 -0.001 0.000 0.270 39 V C 0.574 176.660 176.094 -0.014 0.000 1.037 39 V CA -0.319 61.954 62.300 -0.045 0.000 0.872 39 V CB 0.546 32.358 31.823 -0.017 0.000 1.002 39 V HN 1.066 nan 8.190 nan 0.000 0.464 40 G N 4.253 113.029 108.800 -0.039 0.000 3.190 40 G HA2 0.248 4.208 3.960 -0.001 0.000 0.686 40 G HA3 0.248 4.208 3.960 -0.001 0.000 0.686 40 G C -0.143 174.745 174.900 -0.020 0.000 1.033 40 G CA -0.327 44.760 45.100 -0.022 0.000 0.797 40 G HN 1.539 nan 8.290 nan 0.000 0.567 41 A N 1.990 124.796 122.820 -0.023 0.000 3.159 41 A HA 0.779 5.099 4.320 -0.001 0.000 0.301 41 A C 1.335 178.929 177.584 0.017 0.000 1.271 41 A CA 1.065 53.100 52.037 -0.004 0.000 0.998 41 A CB -0.260 18.733 19.000 -0.011 0.000 1.101 41 A HN 2.127 nan 8.150 nan 0.000 0.610 42 G N -1.011 107.800 108.800 0.018 0.000 2.525 42 G HA2 0.401 4.361 3.960 -0.001 0.000 0.287 42 G HA3 0.401 4.361 3.960 -0.001 0.000 0.287 42 G C 0.999 175.902 174.900 0.004 0.000 1.350 42 G CA -0.485 44.627 45.100 0.019 0.000 1.039 42 G HN 0.130 nan 8.290 nan 0.000 0.513 43 M N 0.105 119.702 119.600 -0.004 0.000 2.149 43 M HA -0.091 4.389 4.480 -0.001 0.000 0.261 43 M C 2.824 179.107 176.300 -0.029 0.000 1.064 43 M CA 1.496 56.781 55.300 -0.024 0.000 1.102 43 M CB -1.680 30.908 32.600 -0.019 0.000 1.369 43 M HN 0.590 nan 8.290 nan 0.000 0.408 44 A N 0.066 122.880 122.820 -0.009 0.000 1.855 44 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 44 A C 2.465 180.044 177.584 -0.008 0.000 1.191 44 A CA 2.006 54.036 52.037 -0.011 0.000 0.613 44 A CB -1.467 17.535 19.000 0.003 0.000 0.829 44 A HN 0.484 nan 8.150 nan 0.000 0.442 45 G N -0.359 108.444 108.800 0.005 0.000 2.402 45 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 45 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 45 G C 1.577 176.481 174.900 0.006 0.000 1.162 45 G CA 0.981 46.083 45.100 0.003 0.000 0.777 45 G HN 0.404 nan 8.290 nan 0.000 0.539 46 L N 0.718 121.944 121.223 0.005 0.000 2.083 46 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 46 L C 3.205 180.084 176.870 0.015 0.000 1.083 46 L CA 1.202 56.052 54.840 0.018 0.000 0.752 46 L CB -0.299 41.759 42.059 -0.002 0.000 0.899 46 L HN 0.193 nan 8.230 nan 0.000 0.433 47 S N -0.263 115.413 115.700 -0.040 0.000 2.355 47 S HA -0.136 4.334 4.470 -0.001 0.000 0.222 47 S C 2.197 176.829 174.600 0.053 0.000 1.031 47 S CA 1.134 59.296 58.200 -0.063 0.000 0.993 47 S CB -0.283 62.851 63.200 -0.110 0.000 0.859 47 S HN 0.494 nan 8.310 nan 0.000 0.453 48 A N 1.717 124.554 122.820 0.028 0.000 1.883 48 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 48 A C 2.357 179.967 177.584 0.044 0.000 1.186 48 A CA 1.889 53.942 52.037 0.026 0.000 0.624 48 A CB -1.177 17.816 19.000 -0.012 0.000 0.822 48 A HN 0.521 nan 8.150 nan 0.000 0.444 49 A N -1.660 121.190 122.820 0.051 0.000 1.902 49 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 49 A C 2.153 179.792 177.584 0.091 0.000 1.181 49 A CA 1.688 53.759 52.037 0.056 0.000 0.623 49 A CB -0.858 18.171 19.000 0.049 0.000 0.818 49 A HN 0.724 nan 8.150 nan 0.000 0.443 50 Y N 1.027 121.339 120.300 0.019 0.000 2.128 50 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 50 Y C 2.536 178.486 175.900 0.083 0.000 1.154 50 Y CA 2.602 60.734 58.100 0.054 0.000 1.149 50 Y CB -0.255 38.237 38.460 0.053 0.000 0.976 50 Y HN 0.213 nan 8.280 nan 0.000 0.505 51 V N -1.643 118.395 119.914 0.208 0.000 2.548 51 V HA -0.186 3.933 4.120 -0.001 0.000 0.249 51 V C 2.064 178.195 176.094 0.062 0.000 1.055 51 V CA 1.787 64.170 62.300 0.138 0.000 1.065 51 V CB -0.966 30.985 31.823 0.214 0.000 0.681 51 V HN 0.442 nan 8.190 nan 0.000 0.462 52 L N 0.628 121.888 121.223 0.062 0.000 2.156 52 L HA 0.054 4.394 4.340 -0.001 0.000 0.208 52 L C 3.008 179.949 176.870 0.118 0.000 1.095 52 L CA 1.378 56.278 54.840 0.099 0.000 0.770 52 L CB -0.781 41.284 42.059 0.010 0.000 0.914 52 L HN 0.420 nan 8.230 nan 0.000 0.439 53 A N 0.414 123.248 122.820 0.023 0.000 1.877 53 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 53 A C 2.418 179.958 177.584 -0.073 0.000 1.186 53 A CA 1.690 53.711 52.037 -0.025 0.000 0.620 53 A CB -1.345 17.609 19.000 -0.076 0.000 0.822 53 A HN 0.415 nan 8.150 nan 0.000 0.443 54 G N -0.434 108.283 108.800 -0.139 0.000 2.469 54 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.220 54 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.220 54 G C 1.597 176.459 174.900 -0.064 0.000 1.136 54 G CA 1.439 46.459 45.100 -0.133 0.000 0.759 54 G HN 0.912 nan 8.290 nan 0.000 0.562 55 A N -0.578 122.231 122.820 -0.019 0.000 2.168 55 A HA 0.437 4.756 4.320 -0.001 0.000 0.215 55 A C 2.043 179.547 177.584 -0.133 0.000 1.152 55 A CA 1.462 53.482 52.037 -0.028 0.000 0.716 55 A CB -0.376 18.664 19.000 0.067 0.000 0.794 55 A HN 1.676 nan 8.150 nan 0.000 0.465 56 G N -2.067 106.663 108.800 -0.116 0.000 2.168 56 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.197 56 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.197 56 G C 0.013 174.809 174.900 -0.173 0.000 0.997 56 G CA 0.190 45.196 45.100 -0.157 0.000 0.658 56 G HN 0.713 nan 8.290 nan 0.000 0.513 57 H N 0.185 119.250 119.070 -0.009 0.000 2.546 57 H HA 0.547 5.103 4.556 -0.001 0.000 0.365 57 H C 0.618 175.956 175.328 0.016 0.000 1.220 57 H CA 0.236 56.293 56.048 0.016 0.000 1.386 57 H CB 0.722 30.501 29.762 0.028 0.000 1.510 57 H HN 0.264 nan 8.280 nan 0.000 0.591 58 Q N 2.192 122.102 119.800 0.183 0.000 2.294 58 Q HA 0.332 4.672 4.340 -0.001 0.000 0.257 58 Q C -1.125 174.996 176.000 0.200 0.000 0.955 58 Q CA -0.777 55.082 55.803 0.094 0.000 0.936 58 Q CB 0.560 29.273 28.738 -0.041 0.000 1.188 58 Q HN 0.520 nan 8.270 nan 0.000 0.420 59 V N 1.454 121.448 119.914 0.134 0.000 2.628 59 V HA 0.728 4.848 4.120 -0.001 0.000 0.306 59 V C -0.633 175.546 176.094 0.141 0.000 1.045 59 V CA -0.450 61.937 62.300 0.145 0.000 0.905 59 V CB 2.069 33.935 31.823 0.073 0.000 0.997 59 V HN 0.699 nan 8.190 nan 0.000 0.436 60 T N 4.294 118.931 114.554 0.138 0.000 2.847 60 T HA 0.571 4.921 4.350 -0.001 0.000 0.291 60 T C -0.518 174.149 174.700 -0.055 0.000 0.998 60 T CA -0.311 61.823 62.100 0.055 0.000 0.967 60 T CB 1.310 70.223 68.868 0.075 0.000 0.954 60 T HN 0.742 nan 8.240 nan 0.000 0.441 61 V N 5.433 125.315 119.914 -0.053 0.000 2.394 61 V HA 0.492 4.612 4.120 -0.001 0.000 0.282 61 V C -0.244 175.736 176.094 -0.189 0.000 1.031 61 V CA -0.787 61.452 62.300 -0.102 0.000 0.881 61 V CB 1.238 33.020 31.823 -0.068 0.000 0.982 61 V HN 0.725 nan 8.190 nan 0.000 0.451 62 L N 4.415 125.494 121.223 -0.240 0.000 2.294 62 L HA 0.621 4.961 4.340 -0.001 0.000 0.283 62 L C -0.341 176.399 176.870 -0.217 0.000 1.015 62 L CA -0.421 54.225 54.840 -0.324 0.000 0.831 62 L CB 1.662 43.451 42.059 -0.451 0.000 1.217 62 L HN 0.623 nan 8.230 nan 0.000 0.420 63 E N 2.294 122.369 120.200 -0.208 0.000 2.158 63 E HA 0.518 4.868 4.350 -0.001 0.000 0.271 63 E C 0.311 176.849 176.600 -0.104 0.000 0.911 63 E CA -0.320 55.999 56.400 -0.135 0.000 0.767 63 E CB 2.079 31.718 29.700 -0.102 0.000 1.120 63 E HN 0.557 nan 8.360 nan 0.000 0.405 64 A N 3.623 126.331 122.820 -0.187 0.000 1.930 64 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 64 A C 1.273 178.655 177.584 -0.337 0.000 1.175 64 A CA 1.353 53.245 52.037 -0.243 0.000 0.627 64 A CB -0.654 18.161 19.000 -0.309 0.000 0.815 64 A HN 0.689 nan 8.150 nan 0.000 0.443 65 S N -0.233 115.174 115.700 -0.488 0.000 2.652 65 S HA 0.235 4.704 4.470 -0.001 0.000 0.267 65 S C 0.886 175.469 174.600 -0.029 0.000 1.201 65 S CA 0.269 58.296 58.200 -0.289 0.000 0.996 65 S CB 0.520 63.542 63.200 -0.296 0.000 1.054 65 S HN 0.477 nan 8.310 nan 0.000 0.561 66 E N 0.234 120.389 120.200 -0.074 0.000 2.489 66 E HA 0.033 4.383 4.350 -0.001 0.000 0.193 66 E C 0.471 176.692 176.600 -0.631 0.000 1.057 66 E CA -0.077 56.205 56.400 -0.197 0.000 0.866 66 E CB -0.175 29.437 29.700 -0.146 0.000 0.916 66 E HN 0.752 nan 8.360 nan 0.000 0.500 67 R N 0.122 120.329 120.500 -0.489 0.000 2.799 67 R HA 0.603 4.942 4.340 -0.001 0.000 0.270 67 R C -3.085 173.082 176.300 -0.222 0.000 1.010 67 R CA -1.959 53.755 56.100 -0.644 0.000 0.916 67 R CB 1.486 31.573 30.300 -0.356 0.000 1.228 67 R HN -0.221 nan 8.270 nan 0.000 0.469 68 P HA 0.285 nan 4.420 nan 0.000 0.287 68 P C 0.122 177.408 177.300 -0.023 0.000 1.270 68 P CA 0.259 63.372 63.100 0.022 0.000 0.844 68 P CB 1.704 33.379 31.700 -0.041 0.000 1.068 69 G N -0.010 108.798 108.800 0.012 0.000 2.336 69 G HA2 0.040 3.999 3.960 -0.001 0.000 0.194 69 G HA3 0.040 3.999 3.960 -0.001 0.000 0.194 69 G C 0.667 175.584 174.900 0.027 0.000 0.999 69 G CA 0.386 45.492 45.100 0.009 0.000 0.669 69 G HN 0.905 nan 8.290 nan 0.000 0.482 70 G N 0.553 109.382 108.800 0.049 0.000 2.596 70 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.304 70 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.304 70 G C 0.977 175.941 174.900 0.108 0.000 1.189 70 G CA 1.420 46.567 45.100 0.078 0.000 0.986 70 G HN 1.065 nan 8.290 nan 0.000 0.548 71 R N -0.110 120.376 120.500 -0.024 0.000 2.280 71 R HA 0.214 4.553 4.340 -0.001 0.000 0.207 71 R C 0.826 177.028 176.300 -0.163 0.000 1.043 71 R CA 0.627 56.552 56.100 -0.290 0.000 1.006 71 R CB -0.020 29.930 30.300 -0.583 0.000 0.885 71 R HN 0.265 nan 8.270 nan 0.000 0.467 72 V N 2.329 122.222 119.914 -0.036 0.000 2.370 72 V HA 0.161 4.281 4.120 -0.001 0.000 0.257 72 V C 0.125 176.264 176.094 0.076 0.000 1.064 72 V CA 0.023 62.330 62.300 0.012 0.000 0.975 72 V CB 0.223 32.047 31.823 0.001 0.000 1.067 72 V HN 0.164 nan 8.190 nan 0.000 0.485 73 R N 3.044 123.632 120.500 0.147 0.000 2.604 73 R HA 0.637 4.977 4.340 -0.001 0.000 0.281 73 R C -1.142 175.242 176.300 0.140 0.000 1.020 73 R CA -0.366 55.835 56.100 0.168 0.000 0.899 73 R CB 2.208 32.695 30.300 0.312 0.000 1.205 73 R HN 0.601 nan 8.270 nan 0.000 0.450 74 T N 3.432 118.025 114.554 0.066 0.000 2.841 74 T HA 0.199 4.549 4.350 -0.001 0.000 0.285 74 T C -1.465 173.258 174.700 0.038 0.000 0.991 74 T CA -0.417 61.717 62.100 0.057 0.000 0.966 74 T CB 0.745 69.590 68.868 -0.039 0.000 0.962 74 T HN 0.446 nan 8.240 nan 0.000 0.438 75 Y N 3.697 123.961 120.300 -0.060 0.000 2.336 75 Y HA 0.508 5.058 4.550 -0.001 0.000 0.335 75 Y C 0.303 176.101 175.900 -0.169 0.000 1.046 75 Y CA -0.470 57.558 58.100 -0.121 0.000 1.198 75 Y CB 0.505 38.880 38.460 -0.142 0.000 1.182 75 Y HN 0.489 nan 8.280 nan 0.000 0.502 76 R N 4.412 124.531 120.500 -0.634 0.000 2.562 76 R HA 0.286 4.626 4.340 -0.001 0.000 0.298 76 R C -1.163 174.658 176.300 -0.798 0.000 0.961 76 R CA -1.014 54.764 56.100 -0.536 0.000 0.881 76 R CB 1.210 31.298 30.300 -0.354 0.000 1.159 76 R HN 0.567 nan 8.270 nan 0.000 0.450 77 N N 2.130 120.310 118.700 -0.867 0.000 2.696 77 N HA 0.039 4.779 4.740 -0.001 0.000 0.246 77 N C -0.008 175.199 175.510 -0.506 0.000 1.057 77 N CA -0.059 52.545 53.050 -0.743 0.000 0.867 77 N CB 1.426 39.332 38.487 -0.967 0.000 1.141 77 N HN 0.566 nan 8.380 nan 0.000 0.517 78 E N 1.247 121.255 120.200 -0.320 0.000 2.031 78 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 78 E C 1.277 177.796 176.600 -0.136 0.000 0.994 78 E CA 1.203 57.482 56.400 -0.201 0.000 0.800 78 E CB 0.190 29.799 29.700 -0.152 0.000 0.752 78 E HN 0.584 nan 8.360 nan 0.000 0.447 79 E N -0.000 120.135 120.200 -0.108 0.000 2.110 79 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 79 E C 1.596 178.191 176.600 -0.009 0.000 0.988 79 E CA 1.268 57.641 56.400 -0.045 0.000 0.804 79 E CB -0.132 29.551 29.700 -0.029 0.000 0.745 79 E HN 0.219 nan 8.360 nan 0.000 0.458 80 A N -0.079 122.733 122.820 -0.014 0.000 2.208 80 A HA 0.235 4.554 4.320 -0.001 0.000 0.209 80 A C 1.502 179.172 177.584 0.143 0.000 1.161 80 A CA 1.049 53.163 52.037 0.129 0.000 0.782 80 A CB -0.420 18.767 19.000 0.312 0.000 0.816 80 A HN 0.371 nan 8.150 nan 0.000 0.477 81 G N -0.961 107.812 108.800 -0.046 0.000 2.272 81 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.280 81 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.280 81 G C -0.105 174.621 174.900 -0.289 0.000 1.067 81 G CA 0.459 45.508 45.100 -0.085 0.000 0.902 81 G HN 1.369 nan 8.290 nan 0.000 0.500 82 W N -1.451 119.537 121.300 -0.519 0.000 3.025 82 W HA 0.740 5.399 4.660 -0.001 0.000 0.343 82 W C -0.717 175.571 176.519 -0.384 0.000 1.246 82 W CA -1.652 55.062 57.345 -1.051 0.000 1.178 82 W CB 0.682 29.696 29.460 -0.745 0.000 1.463 82 W HN 0.559 nan 8.180 nan 0.000 0.578 83 Y N -0.344 119.997 120.300 0.069 0.000 2.644 83 Y HA 0.874 5.424 4.550 -0.001 0.000 0.338 83 Y C -1.500 174.710 175.900 0.517 0.000 1.119 83 Y CA -1.920 56.272 58.100 0.153 0.000 1.060 83 Y CB 1.232 39.723 38.460 0.052 0.000 1.294 83 Y HN 0.787 nan 8.280 nan 0.000 0.472 84 A N 1.729 124.876 122.820 0.544 0.000 2.375 84 A HA 0.510 4.830 4.320 -0.001 0.000 0.295 84 A C -1.729 175.970 177.584 0.192 0.000 1.066 84 A CA -1.043 51.137 52.037 0.239 0.000 0.722 84 A CB 0.508 19.288 19.000 -0.366 0.000 1.206 84 A HN 0.862 nan 8.150 nan 0.000 0.435 85 N N 2.213 121.123 118.700 0.350 0.000 2.405 85 N HA 0.271 5.010 4.740 -0.001 0.000 0.260 85 N C 0.856 176.530 175.510 0.272 0.000 1.152 85 N CA -0.304 52.917 53.050 0.284 0.000 0.948 85 N CB 0.763 39.437 38.487 0.312 0.000 1.111 85 N HN 0.654 nan 8.380 nan 0.000 0.485 86 L N 1.124 122.491 121.223 0.240 0.000 2.270 86 L HA 0.141 4.480 4.340 -0.001 0.000 0.210 86 L C 1.682 178.914 176.870 0.605 0.000 1.104 86 L CA 0.429 55.492 54.840 0.372 0.000 0.804 86 L CB -0.179 42.031 42.059 0.251 0.000 0.937 86 L HN 0.609 nan 8.230 nan 0.000 0.450 87 G N -0.530 108.518 108.800 0.414 0.000 2.887 87 G HA2 0.261 4.221 3.960 -0.001 0.000 0.210 87 G HA3 0.261 4.221 3.960 -0.001 0.000 0.210 87 G C -2.338 172.527 174.900 -0.057 0.000 1.964 87 G CA -0.235 44.942 45.100 0.128 0.000 0.738 87 G HN -0.032 nan 8.290 nan 0.000 0.790 88 P HA 0.117 nan 4.420 nan 0.000 0.263 88 P C 0.406 177.675 177.300 -0.051 0.000 1.175 88 P CA 0.988 64.033 63.100 -0.092 0.000 0.761 88 P CB 0.548 32.226 31.700 -0.037 0.000 0.794 89 M N 1.893 121.417 119.600 -0.127 0.000 2.211 89 M HA 0.250 4.729 4.480 -0.001 0.000 0.338 89 M C 0.015 176.140 176.300 -0.292 0.000 0.893 89 M CA -0.024 55.199 55.300 -0.128 0.000 1.096 89 M CB 0.910 33.405 32.600 -0.174 0.000 1.923 89 M HN 0.109 nan 8.290 nan 0.000 0.656 90 R N 1.180 121.519 120.500 -0.269 0.000 2.651 90 R HA 0.797 5.137 4.340 -0.001 0.000 0.278 90 R C -2.095 174.333 176.300 0.214 0.000 1.010 90 R CA -0.769 55.200 56.100 -0.219 0.000 0.896 90 R CB 1.836 31.712 30.300 -0.707 0.000 1.211 90 R HN 0.274 nan 8.270 nan 0.000 0.456 91 L N 2.309 123.679 121.223 0.246 0.000 2.381 91 L HA 0.553 4.892 4.340 -0.001 0.000 0.274 91 L C -2.424 174.394 176.870 -0.085 0.000 0.988 91 L CA -2.504 52.442 54.840 0.176 0.000 0.824 91 L CB 2.467 44.612 42.059 0.142 0.000 1.263 91 L HN 0.478 nan 8.230 nan 0.000 0.410 92 P HA 0.069 nan 4.420 nan 0.000 0.275 92 P C 0.330 177.267 177.300 -0.605 0.000 1.228 92 P CA -0.301 62.160 63.100 -1.065 0.000 0.786 92 P CB 1.035 31.872 31.700 -1.440 0.000 0.927 93 E N 2.533 122.425 120.200 -0.514 0.000 2.118 93 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 93 E C 1.473 177.940 176.600 -0.222 0.000 0.992 93 E CA 1.388 57.627 56.400 -0.270 0.000 0.804 93 E CB -0.009 29.560 29.700 -0.218 0.000 0.741 93 E HN 0.467 nan 8.360 nan 0.000 0.458 94 K N -0.289 119.922 120.400 -0.315 0.000 2.504 94 K HA -0.090 4.230 4.320 -0.001 0.000 0.195 94 K C 0.009 176.577 176.600 -0.054 0.000 1.036 94 K CA 0.754 56.917 56.287 -0.208 0.000 0.984 94 K CB -0.269 32.071 32.500 -0.267 0.000 0.788 94 K HN 0.256 nan 8.250 nan 0.000 0.488 95 H N 1.659 120.610 119.070 -0.199 0.000 3.118 95 H HA 0.195 4.751 4.556 -0.001 0.000 0.266 95 H C 0.508 175.848 175.328 0.019 0.000 1.465 95 H CA -0.949 55.047 56.048 -0.088 0.000 1.460 95 H CB 0.637 30.318 29.762 -0.136 0.000 1.661 95 H HN 0.143 nan 8.280 nan 0.000 0.516 96 R N 2.288 122.926 120.500 0.229 0.000 2.161 96 R HA -0.023 4.317 4.340 -0.001 0.000 0.213 96 R C 1.787 178.113 176.300 0.043 0.000 1.055 96 R CA 0.407 56.583 56.100 0.128 0.000 0.996 96 R CB 0.000 30.399 30.300 0.166 0.000 0.901 96 R HN 0.581 nan 8.270 nan 0.000 0.456 97 I N 0.216 120.812 120.570 0.044 0.000 2.163 97 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 97 I C 2.502 178.664 176.117 0.075 0.000 1.081 97 I CA 1.027 62.308 61.300 -0.031 0.000 1.353 97 I CB -0.407 37.555 38.000 -0.063 0.000 1.054 97 I HN -0.081 nan 8.210 nan 0.000 0.407 98 V N 1.267 121.255 119.914 0.124 0.000 2.407 98 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 98 V C 2.595 178.766 176.094 0.129 0.000 1.055 98 V CA 1.936 64.335 62.300 0.165 0.000 1.049 98 V CB -0.481 31.433 31.823 0.152 0.000 0.662 98 V HN 0.347 nan 8.190 nan 0.000 0.455 99 R N -0.515 120.032 120.500 0.078 0.000 2.115 99 R HA -0.132 4.207 4.340 -0.001 0.000 0.226 99 R C 2.255 178.543 176.300 -0.020 0.000 1.100 99 R CA 1.416 57.540 56.100 0.040 0.000 0.980 99 R CB -0.247 30.070 30.300 0.029 0.000 0.875 99 R HN 0.536 nan 8.270 nan 0.000 0.445 100 E N 0.188 120.336 120.200 -0.087 0.000 2.051 100 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 100 E C 1.360 177.776 176.600 -0.308 0.000 0.991 100 E CA 1.574 57.840 56.400 -0.225 0.000 0.799 100 E CB -0.207 29.286 29.700 -0.346 0.000 0.748 100 E HN 0.302 nan 8.360 nan 0.000 0.449 101 Y N 0.062 120.261 120.300 -0.168 0.000 2.242 101 Y HA -0.059 4.490 4.550 -0.001 0.000 0.291 101 Y C 2.197 177.975 175.900 -0.202 0.000 1.137 101 Y CA 1.090 59.006 58.100 -0.307 0.000 1.181 101 Y CB -0.296 38.073 38.460 -0.151 0.000 0.989 101 Y HN 0.078 nan 8.280 nan 0.000 0.527 102 I N -0.474 120.162 120.570 0.110 0.000 2.163 102 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 102 I C 2.677 178.823 176.117 0.050 0.000 1.085 102 I CA 1.521 62.894 61.300 0.122 0.000 1.347 102 I CB -0.335 37.728 38.000 0.105 0.000 1.044 102 I HN 0.082 nan 8.210 nan 0.000 0.408 103 R N 1.073 121.559 120.500 -0.024 0.000 2.073 103 R HA -0.215 4.124 4.340 -0.001 0.000 0.234 103 R C 2.397 178.646 176.300 -0.085 0.000 1.134 103 R CA 1.622 57.696 56.100 -0.044 0.000 0.952 103 R CB -0.165 30.096 30.300 -0.066 0.000 0.850 103 R HN 0.185 nan 8.270 nan 0.000 0.433 104 K N -0.510 119.760 120.400 -0.217 0.000 2.113 104 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 104 K C 0.826 177.278 176.600 -0.246 0.000 1.047 104 K CA 1.427 57.516 56.287 -0.330 0.000 0.928 104 K CB -0.004 32.125 32.500 -0.619 0.000 0.716 104 K HN 0.136 nan 8.250 nan 0.000 0.446 105 F N 0.805 120.781 119.950 0.043 0.000 2.660 105 F HA 0.121 4.648 4.527 -0.001 0.000 0.302 105 F C 0.225 176.044 175.800 0.032 0.000 1.103 105 F CA -0.199 57.824 58.000 0.039 0.000 1.340 105 F CB -0.099 38.918 39.000 0.028 0.000 1.048 105 F HN 0.111 nan 8.300 nan 0.000 0.551 106 D N 0.870 121.357 120.400 0.144 0.000 2.870 106 D HA -0.211 4.429 4.640 -0.001 0.000 0.228 106 D C -0.259 176.101 176.300 0.100 0.000 1.147 106 D CA 0.411 54.470 54.000 0.098 0.000 0.757 106 D CB -1.156 39.698 40.800 0.090 0.000 1.091 106 D HN 0.198 nan 8.370 nan 0.000 0.429 107 L N -0.326 120.967 121.223 0.116 0.000 2.421 107 L HA 0.537 4.876 4.340 -0.001 0.000 0.263 107 L C 1.352 178.270 176.870 0.079 0.000 1.122 107 L CA -0.581 54.319 54.840 0.099 0.000 0.804 107 L CB 1.039 43.170 42.059 0.119 0.000 1.150 107 L HN -0.081 nan 8.230 nan 0.000 0.457 108 R N 1.126 121.671 120.500 0.074 0.000 2.832 108 R HA 0.759 5.099 4.340 -0.001 0.000 0.271 108 R C -1.233 175.119 176.300 0.087 0.000 0.996 108 R CA -0.804 55.340 56.100 0.074 0.000 0.977 108 R CB 1.858 32.201 30.300 0.072 0.000 1.168 108 R HN 0.418 nan 8.270 nan 0.000 0.482 109 L N 0.957 122.235 121.223 0.090 0.000 2.342 109 L HA 0.515 4.854 4.340 -0.001 0.000 0.271 109 L C -0.732 176.214 176.870 0.126 0.000 1.008 109 L CA -0.985 53.921 54.840 0.110 0.000 0.818 109 L CB 2.058 44.176 42.059 0.098 0.000 1.296 109 L HN 0.588 nan 8.230 nan 0.000 0.427 110 N N 0.618 119.416 118.700 0.164 0.000 2.295 110 N HA 0.148 4.888 4.740 -0.001 0.000 0.293 110 N C -0.959 174.679 175.510 0.213 0.000 1.040 110 N CA -0.632 52.525 53.050 0.179 0.000 0.840 110 N CB 1.937 40.547 38.487 0.205 0.000 1.468 110 N HN 0.574 nan 8.380 nan 0.000 0.478 111 E N 2.807 123.119 120.200 0.186 0.000 2.465 111 E HA 0.001 4.351 4.350 -0.001 0.000 0.260 111 E C -1.144 175.608 176.600 0.254 0.000 0.980 111 E CA 0.082 56.609 56.400 0.211 0.000 0.927 111 E CB 0.322 30.117 29.700 0.158 0.000 0.934 111 E HN 0.439 nan 8.360 nan 0.000 0.459 112 F N 4.146 124.201 119.950 0.176 0.000 2.361 112 F HA 0.291 4.818 4.527 -0.001 0.000 0.364 112 F C -0.731 175.155 175.800 0.144 0.000 1.117 112 F CA -0.571 57.522 58.000 0.155 0.000 1.071 112 F CB 1.086 40.199 39.000 0.189 0.000 1.188 112 F HN 0.240 nan 8.300 nan 0.000 0.464 113 S N 6.065 121.676 115.700 -0.148 0.000 2.489 113 S HA 0.120 4.589 4.470 -0.001 0.000 0.277 113 S C 0.951 175.528 174.600 -0.039 0.000 1.230 113 S CA -0.691 57.494 58.200 -0.025 0.000 1.053 113 S CB 1.401 64.558 63.200 -0.072 0.000 0.955 113 S HN 0.681 nan 8.310 nan 0.000 0.488 114 Q N 1.677 121.547 119.800 0.117 0.000 2.172 114 Q HA 0.035 4.374 4.340 -0.001 0.000 0.200 114 Q C 0.524 176.536 176.000 0.020 0.000 0.964 114 Q CA 1.035 56.900 55.803 0.104 0.000 0.855 114 Q CB 0.186 28.968 28.738 0.074 0.000 0.918 114 Q HN 0.756 nan 8.270 nan 0.000 0.444 115 E N 0.108 120.307 120.200 -0.002 0.000 2.293 115 E HA 0.384 4.734 4.350 -0.001 0.000 0.270 115 E C -1.520 175.046 176.600 -0.058 0.000 0.879 115 E CA -0.378 56.002 56.400 -0.035 0.000 0.756 115 E CB 1.399 31.098 29.700 -0.002 0.000 1.208 115 E HN -0.039 nan 8.360 nan 0.000 0.428 116 N N 2.763 121.408 118.700 -0.091 0.000 2.480 116 N HA 0.144 4.884 4.740 -0.001 0.000 0.289 116 N C -0.436 174.992 175.510 -0.136 0.000 1.073 116 N CA -0.429 52.555 53.050 -0.110 0.000 0.885 116 N CB 1.190 39.593 38.487 -0.140 0.000 1.421 116 N HN 0.404 nan 8.380 nan 0.000 0.503 117 D N 1.343 121.677 120.400 -0.109 0.000 2.265 117 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 117 D C 0.679 176.855 176.300 -0.207 0.000 0.977 117 D CA 1.086 55.016 54.000 -0.116 0.000 0.871 117 D CB 0.168 40.923 40.800 -0.075 0.000 0.925 117 D HN 0.555 nan 8.370 nan 0.000 0.485 118 N N 0.174 118.723 118.700 -0.252 0.000 2.412 118 N HA 0.063 4.802 4.740 -0.001 0.000 0.184 118 N C 0.794 175.924 175.510 -0.632 0.000 1.101 118 N CA 0.039 52.861 53.050 -0.379 0.000 0.881 118 N CB 0.485 38.816 38.487 -0.261 0.000 0.969 118 N HN 0.084 nan 8.380 nan 0.000 0.459 119 A N 0.344 122.855 122.820 -0.516 0.000 2.260 119 A HA 0.470 4.790 4.320 -0.001 0.000 0.278 119 A C -0.696 176.487 177.584 -0.668 0.000 1.269 119 A CA -0.100 51.593 52.037 -0.573 0.000 0.824 119 A CB 0.165 19.019 19.000 -0.243 0.000 1.238 119 A HN 0.243 nan 8.150 nan 0.000 0.507 120 W N -2.593 118.634 121.300 -0.123 0.000 2.844 120 W HA 0.581 5.241 4.660 -0.001 0.000 0.340 120 W C -1.448 174.967 176.519 -0.174 0.000 1.093 120 W CA -0.199 57.094 57.345 -0.087 0.000 1.212 120 W CB 1.211 30.614 29.460 -0.095 0.000 1.422 120 W HN 0.526 nan 8.180 nan 0.000 0.515 121 Y N 2.095 122.581 120.300 0.311 0.000 2.330 121 Y HA 0.431 4.980 4.550 -0.001 0.000 0.336 121 Y C -0.495 175.569 175.900 0.274 0.000 1.036 121 Y CA -0.776 57.451 58.100 0.212 0.000 1.125 121 Y CB 0.974 39.515 38.460 0.134 0.000 1.194 121 Y HN 0.220 nan 8.280 nan 0.000 0.469 122 F N 5.743 125.792 119.950 0.165 0.000 2.676 122 F HA 0.574 5.101 4.527 -0.001 0.000 0.371 122 F C -1.718 174.104 175.800 0.036 0.000 1.141 122 F CA -0.874 57.162 58.000 0.061 0.000 1.133 122 F CB 0.243 39.227 39.000 -0.028 0.000 1.376 122 F HN 0.229 nan 8.300 nan 0.000 0.491 123 I N 5.589 125.975 120.570 -0.307 0.000 2.499 123 I HA 0.242 4.412 4.170 -0.001 0.000 0.288 123 I C 0.055 175.955 176.117 -0.361 0.000 1.048 123 I CA -0.946 60.222 61.300 -0.220 0.000 1.062 123 I CB 1.975 39.962 38.000 -0.023 0.000 1.238 123 I HN 0.508 nan 8.210 nan 0.000 0.426 124 K N 4.290 124.489 120.400 -0.334 0.000 3.071 124 K HA -0.268 4.051 4.320 -0.001 0.000 0.262 124 K C 0.173 176.552 176.600 -0.368 0.000 0.977 124 K CA 0.940 57.041 56.287 -0.311 0.000 0.721 124 K CB -1.203 31.122 32.500 -0.292 0.000 1.293 124 K HN 0.822 nan 8.250 nan 0.000 0.475 125 N N -1.352 116.986 118.700 -0.605 0.000 2.753 125 N HA -0.213 4.527 4.740 -0.001 0.000 0.251 125 N C -0.524 174.680 175.510 -0.509 0.000 1.097 125 N CA 1.367 54.015 53.050 -0.670 0.000 0.786 125 N CB -0.748 37.591 38.487 -0.247 0.000 1.137 125 N HN 0.429 nan 8.380 nan 0.000 0.566 126 I N 0.737 121.017 120.570 -0.482 0.000 2.315 126 I HA 0.211 4.381 4.170 -0.001 0.000 0.291 126 I C 0.614 176.639 176.117 -0.154 0.000 1.006 126 I CA -0.424 60.737 61.300 -0.230 0.000 1.265 126 I CB 1.345 39.250 38.000 -0.159 0.000 1.387 126 I HN 0.083 nan 8.210 nan 0.000 0.475 127 R N 6.948 127.480 120.500 0.054 0.000 2.343 127 R HA 0.515 4.855 4.340 -0.001 0.000 0.320 127 R C -1.288 175.180 176.300 0.280 0.000 0.956 127 R CA -0.634 55.617 56.100 0.251 0.000 0.836 127 R CB 0.879 31.349 30.300 0.285 0.000 1.151 127 R HN 0.480 nan 8.270 nan 0.000 0.450 128 K N 3.297 123.950 120.400 0.421 0.000 2.527 128 K HA 0.306 4.626 4.320 -0.001 0.000 0.260 128 K C -0.944 175.941 176.600 0.476 0.000 0.937 128 K CA -1.039 55.492 56.287 0.405 0.000 0.826 128 K CB 1.976 34.611 32.500 0.225 0.000 1.359 128 K HN 0.461 nan 8.250 nan 0.000 0.434 129 K N 1.263 121.802 120.400 0.232 0.000 2.355 129 K HA 0.066 4.386 4.320 -0.001 0.000 0.270 129 K C 1.360 178.007 176.600 0.078 0.000 1.003 129 K CA -0.016 56.212 56.287 -0.098 0.000 0.957 129 K CB 0.784 33.142 32.500 -0.236 0.000 0.939 129 K HN 0.276 nan 8.250 nan 0.000 0.482 130 V N 2.684 122.599 119.914 0.002 0.000 2.282 130 V HA -0.283 3.837 4.120 -0.001 0.000 0.249 130 V C 2.313 178.474 176.094 0.111 0.000 1.057 130 V CA 2.524 64.910 62.300 0.144 0.000 1.032 130 V CB -0.831 30.958 31.823 -0.057 0.000 0.645 130 V HN 1.056 nan 8.190 nan 0.000 0.447 131 G N -0.752 108.046 108.800 -0.004 0.000 2.440 131 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 131 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 131 G C 1.440 176.350 174.900 0.017 0.000 1.154 131 G CA 0.995 46.092 45.100 -0.005 0.000 0.767 131 G HN 0.599 nan 8.290 nan 0.000 0.552 132 E N -0.135 120.079 120.200 0.024 0.000 2.077 132 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 132 E C 2.714 179.332 176.600 0.031 0.000 0.989 132 E CA 1.047 57.466 56.400 0.033 0.000 0.800 132 E CB -0.139 29.593 29.700 0.053 0.000 0.746 132 E HN 0.331 nan 8.360 nan 0.000 0.452 133 V N 1.433 121.375 119.914 0.046 0.000 2.427 133 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 133 V C 2.074 178.154 176.094 -0.023 0.000 1.051 133 V CA 1.557 63.837 62.300 -0.033 0.000 1.048 133 V CB -0.350 31.351 31.823 -0.204 0.000 0.666 133 V HN 0.164 nan 8.190 nan 0.000 0.456 134 K N -0.231 120.187 120.400 0.031 0.000 2.097 134 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 134 K C 2.342 178.948 176.600 0.010 0.000 1.049 134 K CA 1.088 57.391 56.287 0.027 0.000 0.933 134 K CB -0.131 32.394 32.500 0.042 0.000 0.717 134 K HN 0.237 nan 8.250 nan 0.000 0.442 135 K N 0.517 120.923 120.400 0.010 0.000 2.062 135 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 135 K C 0.259 176.860 176.600 0.002 0.000 1.051 135 K CA 0.992 57.283 56.287 0.006 0.000 0.941 135 K CB 0.086 32.591 32.500 0.008 0.000 0.719 135 K HN 0.041 nan 8.250 nan 0.000 0.440 136 D N -0.379 120.020 120.400 -0.003 0.000 2.405 136 D HA 0.186 4.826 4.640 -0.001 0.000 0.264 136 D C -2.255 174.034 176.300 -0.020 0.000 1.240 136 D CA -2.139 51.858 54.000 -0.006 0.000 0.893 136 D CB 1.350 42.150 40.800 0.001 0.000 1.198 136 D HN -0.200 nan 8.370 nan 0.000 0.514 137 P HA -0.028 nan 4.420 nan 0.000 0.218 137 P C 1.415 178.706 177.300 -0.015 0.000 1.146 137 P CA 0.859 63.933 63.100 -0.043 0.000 0.813 137 P CB 0.301 31.981 31.700 -0.034 0.000 0.778 138 G N -0.649 108.151 108.800 0.001 0.000 2.559 138 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 138 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 138 G C 1.275 176.177 174.900 0.003 0.000 1.126 138 G CA 0.106 45.215 45.100 0.014 0.000 0.778 138 G HN 0.148 nan 8.290 nan 0.000 0.543 139 L N 0.337 121.554 121.223 -0.010 0.000 2.127 139 L HA 0.031 4.371 4.340 -0.001 0.000 0.211 139 L C 2.604 179.454 176.870 -0.033 0.000 1.089 139 L CA 1.161 55.992 54.840 -0.016 0.000 0.757 139 L CB -0.560 41.493 42.059 -0.010 0.000 0.899 139 L HN 0.258 nan 8.230 nan 0.000 0.434 140 L N -1.144 120.063 121.223 -0.027 0.000 2.591 140 L HA -0.012 4.328 4.340 -0.001 0.000 0.228 140 L C 0.855 177.636 176.870 -0.149 0.000 1.133 140 L CA 0.021 54.826 54.840 -0.058 0.000 0.880 140 L CB -0.222 41.864 42.059 0.046 0.000 1.033 140 L HN 0.262 nan 8.230 nan 0.000 0.450 141 K N -0.966 119.394 120.400 -0.066 0.000 3.160 141 K HA -0.226 4.093 4.320 -0.001 0.000 0.280 141 K C -0.664 175.858 176.600 -0.130 0.000 1.154 141 K CA 0.488 56.718 56.287 -0.096 0.000 0.822 141 K CB -1.941 30.480 32.500 -0.132 0.000 1.239 141 K HN 0.178 nan 8.250 nan 0.000 0.489 142 Y N 1.571 121.847 120.300 -0.041 0.000 2.442 142 Y HA 0.096 4.645 4.550 -0.001 0.000 0.330 142 Y C -1.407 174.482 175.900 -0.018 0.000 1.129 142 Y CA -1.850 56.234 58.100 -0.027 0.000 1.365 142 Y CB 0.264 38.711 38.460 -0.021 0.000 1.233 142 Y HN 0.008 nan 8.280 nan 0.000 0.529 143 P HA 0.076 nan 4.420 nan 0.000 0.268 143 P C -0.590 176.753 177.300 0.072 0.000 1.541 143 P CA -0.006 63.132 63.100 0.063 0.000 1.093 143 P CB -0.082 31.637 31.700 0.032 0.000 1.551 144 V N 1.050 121.003 119.914 0.064 0.000 3.234 144 V HA 0.487 4.607 4.120 -0.001 0.000 0.317 144 V C 0.450 176.559 176.094 0.025 0.000 1.081 144 V CA -1.149 61.178 62.300 0.045 0.000 1.037 144 V CB 1.043 32.890 31.823 0.041 0.000 1.148 144 V HN 0.164 nan 8.190 nan 0.000 0.453 145 K N 1.711 122.120 120.400 0.016 0.000 2.258 145 K HA 0.270 4.590 4.320 -0.001 0.000 0.264 145 K C -1.817 174.787 176.600 0.008 0.000 1.007 145 K CA -1.118 55.174 56.287 0.008 0.000 0.941 145 K CB 0.490 32.991 32.500 0.002 0.000 0.966 145 K HN 0.444 nan 8.250 nan 0.000 0.480 146 P HA -0.268 nan 4.420 nan 0.000 0.217 146 P C 1.111 178.414 177.300 0.004 0.000 1.151 146 P CA 1.557 64.660 63.100 0.005 0.000 0.849 146 P CB 0.098 31.799 31.700 0.003 0.000 0.787 147 S N -1.095 114.606 115.700 0.002 0.000 2.447 147 S HA -0.119 4.351 4.470 -0.001 0.000 0.233 147 S C 1.639 176.241 174.600 0.003 0.000 1.006 147 S CA 0.952 59.153 58.200 0.002 0.000 0.957 147 S CB -0.862 62.337 63.200 -0.001 0.000 0.773 147 S HN 0.302 nan 8.310 nan 0.000 0.507 148 E N 1.268 121.471 120.200 0.005 0.000 2.452 148 E HA 0.378 4.728 4.350 -0.001 0.000 0.197 148 E C 0.729 177.334 176.600 0.008 0.000 1.022 148 E CA 0.112 56.516 56.400 0.006 0.000 0.890 148 E CB 0.141 29.845 29.700 0.007 0.000 0.918 148 E HN 0.641 nan 8.360 nan 0.000 0.496 149 A N 0.722 123.547 122.820 0.009 0.000 2.531 149 A HA 0.327 4.647 4.320 -0.001 0.000 0.236 149 A C 1.376 178.964 177.584 0.007 0.000 1.062 149 A CA 0.896 52.939 52.037 0.010 0.000 0.760 149 A CB -0.324 18.681 19.000 0.009 0.000 0.995 149 A HN 0.364 nan 8.150 nan 0.000 0.501 150 G N 1.331 110.135 108.800 0.006 0.000 2.179 150 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 150 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 150 G C 0.197 175.098 174.900 0.002 0.000 0.977 150 G CA 0.792 45.895 45.100 0.004 0.000 0.641 150 G HN 0.868 nan 8.290 nan 0.000 0.533 151 K N 1.287 121.688 120.400 0.001 0.000 2.182 151 K HA 0.576 4.895 4.320 -0.001 0.000 0.262 151 K C 0.797 177.392 176.600 -0.008 0.000 0.957 151 K CA 0.086 56.373 56.287 0.001 0.000 0.842 151 K CB 1.691 34.195 32.500 0.007 0.000 1.099 151 K HN 0.393 nan 8.250 nan 0.000 0.438 152 S N 1.186 116.882 115.700 -0.007 0.000 2.600 152 S HA 0.139 4.609 4.470 -0.001 0.000 0.265 152 S C 1.336 175.926 174.600 -0.017 0.000 1.325 152 S CA -0.099 58.090 58.200 -0.019 0.000 1.002 152 S CB 1.310 64.508 63.200 -0.004 0.000 0.921 152 S HN 0.685 nan 8.310 nan 0.000 0.554 153 A N 1.935 124.733 122.820 -0.038 0.000 1.908 153 A HA 0.096 4.416 4.320 -0.001 0.000 0.218 153 A C 2.241 179.850 177.584 0.043 0.000 1.181 153 A CA 1.820 53.843 52.037 -0.024 0.000 0.627 153 A CB -1.887 17.076 19.000 -0.061 0.000 0.818 153 A HN 1.196 nan 8.150 nan 0.000 0.445 154 G N -0.990 107.829 108.800 0.032 0.000 2.440 154 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 154 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 154 G C 1.620 176.573 174.900 0.087 0.000 1.154 154 G CA 1.045 46.174 45.100 0.049 0.000 0.767 154 G HN 0.647 nan 8.290 nan 0.000 0.552 155 Q N -0.331 119.502 119.800 0.055 0.000 2.079 155 Q HA 0.060 4.399 4.340 -0.001 0.000 0.200 155 Q C 2.707 178.749 176.000 0.070 0.000 0.974 155 Q CA 0.795 56.630 55.803 0.053 0.000 0.840 155 Q CB -0.246 28.510 28.738 0.029 0.000 0.898 155 Q HN 0.444 nan 8.270 nan 0.000 0.430 156 L N -0.556 120.708 121.223 0.068 0.000 1.989 156 L HA -0.251 4.089 4.340 -0.001 0.000 0.211 156 L C 2.415 179.355 176.870 0.116 0.000 1.071 156 L CA 1.613 56.495 54.840 0.070 0.000 0.749 156 L CB -0.658 41.431 42.059 0.049 0.000 0.890 156 L HN 0.279 nan 8.230 nan 0.000 0.431 157 Y N 1.148 121.478 120.300 0.050 0.000 2.128 157 Y HA -0.349 4.201 4.550 -0.001 0.000 0.284 157 Y C 2.681 178.641 175.900 0.101 0.000 1.154 157 Y CA 2.127 60.283 58.100 0.093 0.000 1.149 157 Y CB -0.064 38.452 38.460 0.093 0.000 0.976 157 Y HN 0.218 nan 8.280 nan 0.000 0.505 158 E N 0.698 121.030 120.200 0.219 0.000 2.077 158 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 158 E C 1.855 178.487 176.600 0.053 0.000 0.989 158 E CA 2.184 58.670 56.400 0.142 0.000 0.800 158 E CB -0.349 29.424 29.700 0.123 0.000 0.746 158 E HN 0.664 nan 8.360 nan 0.000 0.452 159 E N -0.203 120.023 120.200 0.043 0.000 2.150 159 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 159 E C 1.993 178.595 176.600 0.003 0.000 0.985 159 E CA 1.081 57.495 56.400 0.023 0.000 0.814 159 E CB -0.149 29.564 29.700 0.021 0.000 0.752 159 E HN 0.406 nan 8.360 nan 0.000 0.466 160 S N 0.621 116.311 115.700 -0.016 0.000 2.469 160 S HA -0.108 4.362 4.470 -0.001 0.000 0.238 160 S C 1.761 176.396 174.600 0.058 0.000 0.998 160 S CA 0.550 58.741 58.200 -0.016 0.000 0.957 160 S CB -0.068 63.109 63.200 -0.038 0.000 0.764 160 S HN 0.075 nan 8.310 nan 0.000 0.514 161 L N 2.148 123.372 121.223 0.002 0.000 2.552 161 L HA 0.289 4.628 4.340 -0.001 0.000 0.227 161 L C 2.507 179.393 176.870 0.028 0.000 1.146 161 L CA 0.580 55.425 54.840 0.008 0.000 0.858 161 L CB -1.612 40.420 42.059 -0.045 0.000 0.969 161 L HN 0.461 nan 8.230 nan 0.000 0.451 162 G N -0.213 108.605 108.800 0.030 0.000 2.624 162 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.221 162 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.221 162 G C 1.850 176.767 174.900 0.029 0.000 1.169 162 G CA 0.819 45.932 45.100 0.022 0.000 0.771 162 G HN 0.262 nan 8.290 nan 0.000 0.598 163 K N 0.007 120.437 120.400 0.050 0.000 2.097 163 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 163 K C 2.730 179.372 176.600 0.069 0.000 1.049 163 K CA 1.121 57.449 56.287 0.069 0.000 0.933 163 K CB -0.633 31.913 32.500 0.078 0.000 0.717 163 K HN 0.351 nan 8.250 nan 0.000 0.442 164 V N 0.997 120.890 119.914 -0.036 0.000 2.358 164 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 164 V C 2.512 178.588 176.094 -0.029 0.000 1.047 164 V CA 1.235 63.433 62.300 -0.170 0.000 1.035 164 V CB -0.453 31.118 31.823 -0.420 0.000 0.658 164 V HN -0.038 nan 8.190 nan 0.000 0.452 165 V N -0.062 119.835 119.914 -0.027 0.000 2.295 165 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 165 V C 2.491 178.591 176.094 0.009 0.000 1.049 165 V CA 2.077 64.368 62.300 -0.013 0.000 1.024 165 V CB -0.647 31.171 31.823 -0.008 0.000 0.648 165 V HN 0.593 nan 8.190 nan 0.000 0.447 166 E N -0.269 119.946 120.200 0.025 0.000 2.077 166 E HA -0.294 4.056 4.350 -0.001 0.000 0.193 166 E C 2.258 178.887 176.600 0.048 0.000 0.989 166 E CA 1.587 58.005 56.400 0.031 0.000 0.800 166 E CB -0.058 29.663 29.700 0.036 0.000 0.746 166 E HN 0.654 nan 8.360 nan 0.000 0.452 167 E N 0.704 120.961 120.200 0.094 0.000 2.072 167 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 167 E C 2.005 178.667 176.600 0.104 0.000 0.985 167 E CA 0.459 56.943 56.400 0.139 0.000 0.801 167 E CB -0.074 29.802 29.700 0.293 0.000 0.750 167 E HN 0.076 nan 8.360 nan 0.000 0.452 168 L N 1.239 122.511 121.223 0.082 0.000 2.012 168 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 168 L C 1.802 178.672 176.870 -0.001 0.000 1.073 168 L CA 1.976 56.836 54.840 0.033 0.000 0.748 168 L CB -0.364 41.684 42.059 -0.018 0.000 0.891 168 L HN 0.003 nan 8.230 nan 0.000 0.431 169 K N -0.914 119.483 120.400 -0.005 0.000 2.097 169 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 169 K C 2.090 178.675 176.600 -0.025 0.000 1.049 169 K CA 1.482 57.758 56.287 -0.018 0.000 0.933 169 K CB -0.137 32.355 32.500 -0.013 0.000 0.717 169 K HN 0.354 nan 8.250 nan 0.000 0.442 170 R N 0.140 120.625 120.500 -0.025 0.000 2.275 170 R HA -0.015 4.325 4.340 -0.001 0.000 0.199 170 R C 1.524 177.767 176.300 -0.094 0.000 0.989 170 R CA 1.239 57.309 56.100 -0.051 0.000 1.016 170 R CB 0.227 30.500 30.300 -0.045 0.000 0.918 170 R HN 0.368 nan 8.270 nan 0.000 0.473 171 T N -1.808 112.694 114.554 -0.087 0.000 1.603 171 T HA 0.266 4.616 4.350 -0.001 0.000 0.175 171 T C -0.563 174.104 174.700 -0.054 0.000 0.690 171 T CA -0.466 61.551 62.100 -0.139 0.000 1.052 171 T CB 0.383 69.065 68.868 -0.309 0.000 3.292 171 T HN 0.231 nan 8.240 nan 0.000 0.411 172 N N -1.865 116.840 118.700 0.008 0.000 3.116 172 N HA 0.382 5.122 4.740 -0.001 0.000 0.244 172 N C 0.327 175.857 175.510 0.033 0.000 1.485 172 N CA -0.437 52.619 53.050 0.010 0.000 0.884 172 N CB 0.499 38.989 38.487 0.005 0.000 1.415 172 N HN 0.494 nan 8.380 nan 0.000 0.524 173 c N -0.276 118.309 118.600 -0.026 0.000 2.429 173 c HA -0.115 4.455 4.570 -0.001 0.000 0.277 173 c C 2.844 176.914 174.090 -0.034 0.000 1.262 173 c CA 1.765 58.049 56.329 -0.076 0.000 1.733 173 c CB -1.517 40.908 42.510 -0.141 0.000 2.010 173 c HN 0.881 nan 8.230 nan 0.000 0.483 174 S N -0.368 115.334 115.700 0.004 0.000 2.382 174 S HA -0.253 4.216 4.470 -0.001 0.000 0.228 174 S C 1.759 176.388 174.600 0.049 0.000 1.027 174 S CA 1.662 59.873 58.200 0.019 0.000 0.991 174 S CB -0.937 62.284 63.200 0.036 0.000 0.823 174 S HN 0.701 nan 8.310 nan 0.000 0.469 175 Y N 3.283 123.570 120.300 -0.022 0.000 2.163 175 Y HA -0.031 4.519 4.550 -0.001 0.000 0.288 175 Y C 2.147 178.040 175.900 -0.011 0.000 1.136 175 Y CA 1.750 59.842 58.100 -0.014 0.000 1.147 175 Y CB -0.403 38.052 38.460 -0.008 0.000 0.987 175 Y HN 0.433 nan 8.280 nan 0.000 0.509 176 I N -2.795 117.862 120.570 0.144 0.000 2.439 176 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 176 I C 1.732 177.898 176.117 0.082 0.000 1.139 176 I CA 0.964 62.355 61.300 0.152 0.000 1.438 176 I CB -0.615 37.548 38.000 0.272 0.000 1.085 176 I HN 0.120 nan 8.210 nan 0.000 0.427 177 L N 1.938 123.155 121.223 -0.010 0.000 2.017 177 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 177 L C 2.424 179.254 176.870 -0.067 0.000 1.073 177 L CA 1.705 56.517 54.840 -0.046 0.000 0.745 177 L CB -1.800 40.208 42.059 -0.086 0.000 0.894 177 L HN 0.380 nan 8.230 nan 0.000 0.432 178 N N -0.356 118.274 118.700 -0.117 0.000 2.142 178 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 178 N C 1.858 177.217 175.510 -0.252 0.000 1.023 178 N CA 1.036 53.990 53.050 -0.159 0.000 0.852 178 N CB -0.128 38.266 38.487 -0.156 0.000 0.998 178 N HN 0.369 nan 8.380 nan 0.000 0.424 179 K N 0.057 120.222 120.400 -0.392 0.000 2.026 179 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 179 K C 1.391 177.749 176.600 -0.405 0.000 1.048 179 K CA 1.236 57.213 56.287 -0.516 0.000 0.929 179 K CB -0.136 31.878 32.500 -0.809 0.000 0.713 179 K HN 0.119 nan 8.250 nan 0.000 0.439 180 Y N 0.541 120.854 120.300 0.021 0.000 2.561 180 Y HA -0.042 4.507 4.550 -0.001 0.000 0.291 180 Y C 1.575 177.585 175.900 0.183 0.000 1.141 180 Y CA 0.904 59.087 58.100 0.140 0.000 1.303 180 Y CB -0.148 38.375 38.460 0.104 0.000 1.015 180 Y HN 0.285 nan 8.280 nan 0.000 0.547 181 D N -0.492 119.973 120.400 0.110 0.000 2.348 181 D HA -0.113 4.526 4.640 -0.001 0.000 0.216 181 D C 1.940 178.139 176.300 -0.168 0.000 0.970 181 D CA 1.377 55.418 54.000 0.069 0.000 0.889 181 D CB -0.022 40.811 40.800 0.055 0.000 0.912 181 D HN 0.302 nan 8.370 nan 0.000 0.524 182 T N -2.897 111.490 114.554 -0.279 0.000 3.129 182 T HA 0.046 4.396 4.350 -0.001 0.000 0.251 182 T C 0.263 174.815 174.700 -0.247 0.000 1.117 182 T CA -0.125 61.586 62.100 -0.648 0.000 1.034 182 T CB -0.373 68.110 68.868 -0.642 0.000 0.968 182 T HN -0.057 nan 8.240 nan 0.000 0.526 183 Y N 2.483 122.775 120.300 -0.014 0.000 2.420 183 Y HA 0.559 5.109 4.550 -0.001 0.000 0.334 183 Y C 0.909 176.915 175.900 0.176 0.000 1.094 183 Y CA -1.345 56.822 58.100 0.113 0.000 1.126 183 Y CB 1.683 40.273 38.460 0.216 0.000 1.217 183 Y HN 0.193 nan 8.280 nan 0.000 0.462 184 S N -0.446 115.428 115.700 0.291 0.000 2.617 184 S HA 0.144 4.613 4.470 -0.001 0.000 0.269 184 S C 0.904 175.688 174.600 0.307 0.000 1.292 184 S CA -0.338 58.037 58.200 0.291 0.000 1.010 184 S CB 1.223 64.561 63.200 0.231 0.000 0.944 184 S HN 0.728 nan 8.310 nan 0.000 0.536 185 T N 1.338 116.106 114.554 0.357 0.000 2.684 185 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 185 T C 1.717 176.485 174.700 0.113 0.000 1.036 185 T CA 1.797 64.130 62.100 0.387 0.000 1.148 185 T CB -0.438 68.791 68.868 0.601 0.000 0.863 185 T HN 0.756 nan 8.240 nan 0.000 0.436 186 K N 0.850 121.237 120.400 -0.020 0.000 2.097 186 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 186 K C 2.395 178.889 176.600 -0.178 0.000 1.049 186 K CA 1.501 57.539 56.287 -0.416 0.000 0.933 186 K CB -0.083 32.073 32.500 -0.573 0.000 0.717 186 K HN 0.426 nan 8.250 nan 0.000 0.442 187 E N -0.519 119.670 120.200 -0.019 0.000 2.077 187 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 187 E C 1.912 178.547 176.600 0.059 0.000 0.989 187 E CA 1.234 57.663 56.400 0.047 0.000 0.800 187 E CB -0.234 29.544 29.700 0.131 0.000 0.746 187 E HN 0.439 nan 8.360 nan 0.000 0.452 188 Y N 1.185 121.429 120.300 -0.093 0.000 2.145 188 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 188 Y C 2.007 177.678 175.900 -0.382 0.000 1.145 188 Y CA 1.761 59.621 58.100 -0.399 0.000 1.148 188 Y CB -0.255 37.507 38.460 -1.164 0.000 0.981 188 Y HN 0.020 nan 8.280 nan 0.000 0.507 189 L N -0.325 120.739 121.223 -0.265 0.000 2.042 189 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 189 L C 2.372 179.082 176.870 -0.267 0.000 1.076 189 L CA 1.578 56.282 54.840 -0.226 0.000 0.749 189 L CB -0.512 41.502 42.059 -0.076 0.000 0.893 189 L HN 0.338 nan 8.230 nan 0.000 0.432 190 I N -0.671 119.766 120.570 -0.220 0.000 2.235 190 I HA -0.219 3.950 4.170 -0.001 0.000 0.241 190 I C 2.509 178.522 176.117 -0.173 0.000 1.085 190 I CA 1.187 62.390 61.300 -0.162 0.000 1.378 190 I CB -0.193 37.738 38.000 -0.116 0.000 1.076 190 I HN 0.149 nan 8.210 nan 0.000 0.415 191 K N 0.329 120.626 120.400 -0.172 0.000 2.062 191 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 191 K C 1.818 178.290 176.600 -0.213 0.000 1.051 191 K CA 1.043 57.256 56.287 -0.123 0.000 0.941 191 K CB 0.100 32.604 32.500 0.006 0.000 0.719 191 K HN 0.235 nan 8.250 nan 0.000 0.440 192 E N -0.804 119.117 120.200 -0.466 0.000 2.372 192 E HA 0.035 4.385 4.350 -0.001 0.000 0.201 192 E C 1.926 178.160 176.600 -0.610 0.000 0.938 192 E CA 0.431 56.480 56.400 -0.584 0.000 0.944 192 E CB 0.359 29.515 29.700 -0.907 0.000 0.937 192 E HN 0.331 nan 8.360 nan 0.000 0.495 193 G N 2.365 110.743 108.800 -0.705 0.000 2.650 193 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.214 193 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.214 193 G C 0.594 175.372 174.900 -0.205 0.000 1.136 193 G CA 0.831 45.694 45.100 -0.395 0.000 0.789 193 G HN 0.270 nan 8.290 nan 0.000 0.536 194 D N -1.418 118.863 120.400 -0.197 0.000 3.059 194 D HA -0.233 4.407 4.640 -0.001 0.000 0.213 194 D C 0.406 176.656 176.300 -0.083 0.000 1.144 194 D CA 0.680 54.610 54.000 -0.117 0.000 0.975 194 D CB -1.990 38.759 40.800 -0.085 0.000 1.125 194 D HN 0.384 nan 8.370 nan 0.000 0.412 195 L N 1.185 122.355 121.223 -0.088 0.000 2.456 195 L HA 0.215 4.554 4.340 -0.001 0.000 0.272 195 L C 1.491 178.339 176.870 -0.037 0.000 1.189 195 L CA 0.257 55.067 54.840 -0.049 0.000 0.846 195 L CB 0.661 42.698 42.059 -0.036 0.000 1.111 195 L HN 0.327 nan 8.230 nan 0.000 0.475 196 S N 2.220 117.911 115.700 -0.016 0.000 2.573 196 S HA 0.112 4.582 4.470 -0.001 0.000 0.277 196 S C -1.803 172.800 174.600 0.005 0.000 1.346 196 S CA -1.032 57.166 58.200 -0.004 0.000 1.034 196 S CB 0.674 63.880 63.200 0.010 0.000 0.879 196 S HN 0.450 nan 8.310 nan 0.000 0.528 197 P HA 0.028 nan 4.420 nan 0.000 0.219 197 P C 1.650 178.987 177.300 0.062 0.000 1.146 197 P CA 1.457 64.572 63.100 0.024 0.000 0.808 197 P CB -0.405 31.308 31.700 0.022 0.000 0.779 198 G N 0.108 108.952 108.800 0.073 0.000 2.408 198 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 198 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 198 G C 1.631 176.589 174.900 0.098 0.000 1.150 198 G CA 0.806 45.986 45.100 0.133 0.000 0.776 198 G HN 0.311 nan 8.290 nan 0.000 0.542 199 A N 0.155 122.998 122.820 0.038 0.000 1.930 199 A HA 0.127 4.447 4.320 -0.001 0.000 0.217 199 A C 2.566 180.153 177.584 0.005 0.000 1.175 199 A CA 1.649 53.681 52.037 -0.009 0.000 0.627 199 A CB -0.512 18.490 19.000 0.003 0.000 0.815 199 A HN 0.234 nan 8.150 nan 0.000 0.443 200 V N 0.700 120.641 119.914 0.045 0.000 2.427 200 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 200 V C 2.114 178.319 176.094 0.186 0.000 1.051 200 V CA 2.211 64.571 62.300 0.100 0.000 1.048 200 V CB -0.816 31.013 31.823 0.010 0.000 0.666 200 V HN 0.487 nan 8.190 nan 0.000 0.456 201 D N -0.478 120.008 120.400 0.143 0.000 2.123 201 D HA -0.228 4.412 4.640 -0.001 0.000 0.196 201 D C 2.046 178.341 176.300 -0.009 0.000 0.992 201 D CA 1.589 55.700 54.000 0.184 0.000 0.833 201 D CB -0.261 40.717 40.800 0.298 0.000 0.954 201 D HN 0.359 nan 8.370 nan 0.000 0.455 202 M N 0.007 119.373 119.600 -0.389 0.000 2.132 202 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 202 M C 2.104 178.231 176.300 -0.288 0.000 1.065 202 M CA 1.110 55.905 55.300 -0.842 0.000 1.122 202 M CB -0.002 32.020 32.600 -0.963 0.000 1.365 202 M HN -0.055 nan 8.290 nan 0.000 0.411 203 I N -0.076 120.446 120.570 -0.080 0.000 2.127 203 I HA -0.237 3.932 4.170 -0.001 0.000 0.241 203 I C 2.531 178.660 176.117 0.021 0.000 1.075 203 I CA 1.542 62.870 61.300 0.047 0.000 1.334 203 I CB -1.060 37.072 38.000 0.221 0.000 1.040 203 I HN 0.437 nan 8.210 nan 0.000 0.405 204 G N 0.377 109.215 108.800 0.063 0.000 2.476 204 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 204 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 204 G C 1.243 176.095 174.900 -0.079 0.000 1.164 204 G CA 1.310 46.302 45.100 -0.179 0.000 0.768 204 G HN 0.293 nan 8.290 nan 0.000 0.560 205 D N 0.197 120.604 120.400 0.012 0.000 2.103 205 D HA -0.004 4.636 4.640 -0.001 0.000 0.199 205 D C 2.646 179.010 176.300 0.107 0.000 0.978 205 D CA 0.599 54.637 54.000 0.063 0.000 0.829 205 D CB -0.221 40.668 40.800 0.148 0.000 0.981 205 D HN 0.326 nan 8.370 nan 0.000 0.464 206 L N -0.364 120.907 121.223 0.080 0.000 2.375 206 L HA 0.147 4.487 4.340 -0.001 0.000 0.215 206 L C 1.570 178.539 176.870 0.164 0.000 1.108 206 L CA 0.350 55.298 54.840 0.179 0.000 0.830 206 L CB 0.122 42.255 42.059 0.123 0.000 0.959 206 L HN -0.038 nan 8.230 nan 0.000 0.457 207 L N -0.577 120.664 121.223 0.031 0.000 2.769 207 L HA 0.183 4.522 4.340 -0.001 0.000 0.240 207 L C 0.442 177.192 176.870 -0.199 0.000 1.163 207 L CA -0.032 54.745 54.840 -0.105 0.000 0.962 207 L CB -0.261 41.704 42.059 -0.158 0.000 1.258 207 L HN 0.378 nan 8.230 nan 0.000 0.513 208 N N 1.160 119.824 118.700 -0.060 0.000 2.754 208 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 208 N C 0.748 176.118 175.510 -0.233 0.000 1.093 208 N CA 0.263 53.231 53.050 -0.137 0.000 0.699 208 N CB -0.005 38.137 38.487 -0.574 0.000 1.016 208 N HN 0.365 nan 8.380 nan 0.000 0.552 209 E N -0.132 119.903 120.200 -0.274 0.000 2.415 209 E HA -0.046 4.304 4.350 -0.001 0.000 0.197 209 E C 1.099 177.257 176.600 -0.735 0.000 1.007 209 E CA 0.269 56.419 56.400 -0.417 0.000 0.890 209 E CB 0.037 29.524 29.700 -0.355 0.000 0.891 209 E HN 0.543 nan 8.360 nan 0.000 0.496 210 D N 0.752 120.803 120.400 -0.583 0.000 2.104 210 D HA -0.112 4.528 4.640 -0.001 0.000 0.194 210 D C 1.655 177.849 176.300 -0.177 0.000 0.994 210 D CA 1.409 55.123 54.000 -0.477 0.000 0.830 210 D CB 0.202 40.917 40.800 -0.142 0.000 0.959 210 D HN -0.117 nan 8.370 nan 0.000 0.452 211 S N -1.262 114.386 115.700 -0.086 0.000 2.555 211 S HA 0.092 4.562 4.470 -0.001 0.000 0.230 211 S C 1.478 176.097 174.600 0.032 0.000 0.978 211 S CA 0.706 58.932 58.200 0.043 0.000 0.934 211 S CB 0.487 63.715 63.200 0.048 0.000 0.766 211 S HN 0.419 nan 8.310 nan 0.000 0.533 212 G N -1.036 107.706 108.800 -0.096 0.000 3.774 212 G HA2 0.157 4.117 3.960 -0.001 0.000 0.287 212 G HA3 0.157 4.117 3.960 -0.001 0.000 0.287 212 G C 0.434 175.290 174.900 -0.073 0.000 1.030 212 G CA -0.231 44.770 45.100 -0.165 0.000 0.824 212 G HN 0.333 nan 8.290 nan 0.000 0.518 213 Y N 0.734 121.029 120.300 -0.008 0.000 2.421 213 Y HA -0.058 4.492 4.550 -0.001 0.000 0.292 213 Y C 2.142 178.103 175.900 0.102 0.000 1.136 213 Y CA -0.114 58.038 58.100 0.086 0.000 1.255 213 Y CB -0.153 38.392 38.460 0.142 0.000 0.991 213 Y HN 0.612 nan 8.280 nan 0.000 0.552 214 Y N -1.316 119.156 120.300 0.287 0.000 2.457 214 Y HA 0.389 4.938 4.550 -0.001 0.000 0.263 214 Y C 0.682 176.695 175.900 0.188 0.000 1.164 214 Y CA -0.972 57.246 58.100 0.196 0.000 1.274 214 Y CB -1.176 37.363 38.460 0.133 0.000 1.097 214 Y HN -0.166 nan 8.280 nan 0.000 0.523 215 V N -1.315 118.459 119.914 -0.233 0.000 3.295 215 V HA 0.413 4.533 4.120 -0.001 0.000 0.308 215 V C 0.725 176.938 176.094 0.199 0.000 1.068 215 V CA -0.916 61.355 62.300 -0.047 0.000 1.062 215 V CB 1.122 32.885 31.823 -0.100 0.000 1.162 215 V HN 0.257 nan 8.190 nan 0.000 0.456 216 S N 0.491 116.361 115.700 0.283 0.000 2.563 216 S HA 0.034 4.504 4.470 -0.001 0.000 0.294 216 S C 0.530 175.368 174.600 0.396 0.000 1.279 216 S CA -0.083 58.337 58.200 0.367 0.000 1.069 216 S CB -0.529 62.972 63.200 0.503 0.000 0.828 216 S HN 0.855 nan 8.310 nan 0.000 0.497 217 F N 6.108 126.194 119.950 0.227 0.000 2.250 217 F HA -0.076 4.450 4.527 -0.001 0.000 0.301 217 F C 1.558 177.420 175.800 0.104 0.000 1.077 217 F CA 1.042 59.142 58.000 0.165 0.000 1.348 217 F CB -0.301 38.779 39.000 0.134 0.000 1.040 217 F HN 0.650 nan 8.300 nan 0.000 0.509 218 I N 0.312 120.908 120.570 0.042 0.000 2.264 218 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 218 I C 2.293 178.289 176.117 -0.202 0.000 1.111 218 I CA 1.147 62.325 61.300 -0.203 0.000 1.382 218 I CB -1.367 36.403 38.000 -0.382 0.000 1.060 218 I HN 0.179 nan 8.210 nan 0.000 0.418 219 E N 0.329 120.602 120.200 0.122 0.000 2.077 219 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 219 E C 2.327 178.983 176.600 0.093 0.000 0.989 219 E CA 1.481 57.980 56.400 0.165 0.000 0.800 219 E CB -0.276 29.622 29.700 0.330 0.000 0.746 219 E HN 0.376 nan 8.360 nan 0.000 0.452 220 S N 0.510 116.249 115.700 0.066 0.000 2.356 220 S HA -0.096 4.374 4.470 -0.001 0.000 0.223 220 S C 2.143 176.682 174.600 -0.102 0.000 1.032 220 S CA 0.769 59.016 58.200 0.079 0.000 1.005 220 S CB -0.170 63.190 63.200 0.266 0.000 0.867 220 S HN 0.155 nan 8.310 nan 0.000 0.449 221 L N 0.683 121.640 121.223 -0.443 0.000 2.083 221 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 221 L C 2.653 179.068 176.870 -0.758 0.000 1.083 221 L CA 1.336 55.857 54.840 -0.531 0.000 0.752 221 L CB -0.425 41.259 42.059 -0.625 0.000 0.899 221 L HN 0.283 nan 8.230 nan 0.000 0.433 222 K N -1.017 118.883 120.400 -0.834 0.000 2.097 222 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 222 K C 2.102 178.411 176.600 -0.485 0.000 1.049 222 K CA 1.023 56.777 56.287 -0.889 0.000 0.933 222 K CB -0.122 31.947 32.500 -0.719 0.000 0.717 222 K HN 0.387 nan 8.250 nan 0.000 0.442 223 H N 0.005 119.027 119.070 -0.080 0.000 2.470 223 H HA -0.071 4.484 4.556 -0.001 0.000 0.289 223 H C 1.628 177.060 175.328 0.174 0.000 1.033 223 H CA 1.299 57.453 56.048 0.176 0.000 1.331 223 H CB -0.011 29.917 29.762 0.277 0.000 1.414 223 H HN 0.335 nan 8.280 nan 0.000 0.545 224 D N 0.917 121.390 120.400 0.122 0.000 2.144 224 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 224 D C 1.890 178.313 176.300 0.204 0.000 0.984 224 D CA 1.277 55.355 54.000 0.130 0.000 0.834 224 D CB -0.051 40.856 40.800 0.178 0.000 0.955 224 D HN 0.172 nan 8.370 nan 0.000 0.465 225 D N -0.938 119.484 120.400 0.037 0.000 2.149 225 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 225 D C 1.898 178.219 176.300 0.036 0.000 0.990 225 D CA 1.109 55.124 54.000 0.025 0.000 0.839 225 D CB -0.037 40.630 40.800 -0.222 0.000 0.948 225 D HN 0.393 nan 8.370 nan 0.000 0.460 226 I N -1.247 119.272 120.570 -0.085 0.000 2.364 226 I HA -0.083 4.087 4.170 -0.001 0.000 0.241 226 I C 1.782 177.854 176.117 -0.076 0.000 1.082 226 I CA 0.410 61.554 61.300 -0.260 0.000 1.401 226 I CB -0.262 37.364 38.000 -0.623 0.000 1.126 226 I HN -0.052 nan 8.210 nan 0.000 0.429 227 F N 0.795 120.845 119.950 0.167 0.000 2.234 227 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 227 F C 2.436 178.273 175.800 0.061 0.000 1.087 227 F CA 1.073 59.175 58.000 0.169 0.000 1.340 227 F CB -0.283 38.771 39.000 0.090 0.000 1.031 227 F HN 0.014 nan 8.300 nan 0.000 0.500 228 A N -2.035 120.857 122.820 0.120 0.000 2.178 228 A HA 0.013 4.332 4.320 -0.001 0.000 0.211 228 A C 1.159 178.473 177.584 -0.450 0.000 1.157 228 A CA 0.769 52.692 52.037 -0.189 0.000 0.780 228 A CB -0.593 18.211 19.000 -0.327 0.000 0.828 228 A HN 0.485 nan 8.150 nan 0.000 0.476 229 Y N -1.292 119.035 120.300 0.045 0.000 2.526 229 Y HA 0.245 4.795 4.550 -0.001 0.000 0.265 229 Y C 0.684 176.558 175.900 -0.043 0.000 1.092 229 Y CA -0.229 57.868 58.100 -0.006 0.000 1.277 229 Y CB 0.490 38.927 38.460 -0.038 0.000 1.228 229 Y HN 0.227 nan 8.280 nan 0.000 0.507 230 E N 1.750 121.980 120.200 0.050 0.000 2.223 230 E HA 0.123 4.473 4.350 -0.001 0.000 0.282 230 E C 0.248 176.860 176.600 0.019 0.000 1.046 230 E CA 0.210 56.543 56.400 -0.112 0.000 0.857 230 E CB 0.741 30.157 29.700 -0.473 0.000 1.055 230 E HN 0.182 nan 8.360 nan 0.000 0.409 231 K N 3.098 123.492 120.400 -0.011 0.000 2.379 231 K HA 0.102 4.422 4.320 -0.001 0.000 0.194 231 K C 0.258 176.914 176.600 0.093 0.000 1.031 231 K CA 0.071 56.398 56.287 0.068 0.000 1.037 231 K CB 0.400 32.924 32.500 0.040 0.000 0.824 231 K HN 0.141 nan 8.250 nan 0.000 0.516 232 R N 0.567 121.047 120.500 -0.033 0.000 2.502 232 R HA 0.322 4.661 4.340 -0.001 0.000 0.300 232 R C -1.689 174.506 176.300 -0.175 0.000 0.984 232 R CA -0.381 55.723 56.100 0.006 0.000 0.882 232 R CB 0.452 30.740 30.300 -0.020 0.000 1.180 232 R HN -0.243 nan 8.270 nan 0.000 0.444 233 F N 1.441 121.440 119.950 0.081 0.000 2.579 233 F HA 0.570 5.097 4.527 -0.001 0.000 0.324 233 F C 0.024 175.920 175.800 0.160 0.000 1.058 233 F CA -0.446 57.609 58.000 0.091 0.000 0.944 233 F CB 2.242 41.337 39.000 0.158 0.000 1.245 233 F HN 0.364 nan 8.300 nan 0.000 0.477 234 D N 0.260 120.848 120.400 0.313 0.000 2.645 234 D HA 0.255 4.895 4.640 -0.001 0.000 0.228 234 D C -1.200 175.259 176.300 0.264 0.000 1.148 234 D CA -0.510 53.655 54.000 0.275 0.000 0.860 234 D CB 2.878 43.777 40.800 0.166 0.000 1.548 234 D HN 0.667 nan 8.370 nan 0.000 0.460 235 E N 0.471 120.848 120.200 0.295 0.000 2.235 235 E HA 0.538 4.888 4.350 -0.001 0.000 0.265 235 E C -0.482 176.235 176.600 0.196 0.000 0.940 235 E CA -0.805 55.749 56.400 0.257 0.000 0.819 235 E CB 1.796 31.725 29.700 0.382 0.000 1.206 235 E HN 0.305 nan 8.360 nan 0.000 0.409 236 I N 2.185 122.842 120.570 0.146 0.000 2.396 236 I HA 0.046 4.216 4.170 -0.001 0.000 0.289 236 I C -0.014 176.152 176.117 0.081 0.000 1.056 236 I CA -0.830 60.529 61.300 0.099 0.000 1.365 236 I CB 1.171 39.208 38.000 0.061 0.000 1.407 236 I HN 0.357 nan 8.210 nan 0.000 0.509 237 V N 7.106 127.075 119.914 0.092 0.000 2.617 237 V HA -0.090 4.029 4.120 -0.001 0.000 0.304 237 V C 0.558 176.660 176.094 0.012 0.000 1.040 237 V CA 0.736 63.091 62.300 0.092 0.000 1.149 237 V CB 0.120 32.005 31.823 0.104 0.000 0.914 237 V HN 0.932 nan 8.190 nan 0.000 0.487 238 D N 2.212 122.609 120.400 -0.005 0.000 3.070 238 D HA -0.116 4.523 4.640 -0.001 0.000 0.210 238 D C 0.426 176.351 176.300 -0.625 0.000 1.103 238 D CA 1.707 55.609 54.000 -0.164 0.000 0.980 238 D CB -1.384 39.394 40.800 -0.037 0.000 1.100 238 D HN 1.626 nan 8.370 nan 0.000 0.423 239 G N -0.926 107.455 108.800 -0.697 0.000 2.697 239 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.684 239 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.684 239 G C 0.705 175.459 174.900 -0.243 0.000 1.274 239 G CA -0.054 44.608 45.100 -0.729 0.000 0.806 239 G HN -0.048 nan 8.290 nan 0.000 0.644 240 M N 1.228 120.766 119.600 -0.104 0.000 2.213 240 M HA -0.052 4.427 4.480 -0.001 0.000 0.263 240 M C 2.246 178.530 176.300 -0.027 0.000 1.062 240 M CA 2.274 57.565 55.300 -0.015 0.000 1.105 240 M CB -0.958 31.665 32.600 0.038 0.000 1.385 240 M HN 0.838 nan 8.290 nan 0.000 0.417 241 D N -0.069 120.298 120.400 -0.055 0.000 2.371 241 D HA -0.126 4.514 4.640 -0.001 0.000 0.221 241 D C 1.472 177.735 176.300 -0.063 0.000 0.986 241 D CA 0.688 54.659 54.000 -0.049 0.000 0.899 241 D CB -0.425 40.343 40.800 -0.053 0.000 0.902 241 D HN 0.226 nan 8.370 nan 0.000 0.530 242 K N -0.153 120.203 120.400 -0.074 0.000 2.152 242 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 242 K C 1.943 178.516 176.600 -0.045 0.000 1.048 242 K CA 0.574 56.825 56.287 -0.060 0.000 0.933 242 K CB -0.282 32.187 32.500 -0.051 0.000 0.721 242 K HN 0.261 nan 8.250 nan 0.000 0.447 243 L N 2.015 123.227 121.223 -0.017 0.000 1.973 243 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 243 L C -1.135 175.686 176.870 -0.082 0.000 1.073 243 L CA 1.753 56.593 54.840 0.001 0.000 0.746 243 L CB -1.316 40.781 42.059 0.062 0.000 0.891 243 L HN 0.015 nan 8.230 nan 0.000 0.433 244 P HA -0.131 nan 4.420 nan 0.000 0.218 244 P C 1.479 178.752 177.300 -0.044 0.000 1.148 244 P CA 1.776 64.841 63.100 -0.058 0.000 0.822 244 P CB -0.262 31.422 31.700 -0.026 0.000 0.784 245 T N 0.336 114.863 114.554 -0.045 0.000 2.708 245 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 245 T C 2.084 176.761 174.700 -0.039 0.000 1.037 245 T CA 1.858 63.968 62.100 0.016 0.000 1.146 245 T CB -0.877 67.980 68.868 -0.018 0.000 0.865 245 T HN 0.088 nan 8.240 nan 0.000 0.435 246 A N 1.175 123.861 122.820 -0.224 0.000 1.908 246 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 246 A C 2.322 179.398 177.584 -0.846 0.000 1.181 246 A CA 1.867 53.608 52.037 -0.493 0.000 0.627 246 A CB -0.725 17.937 19.000 -0.563 0.000 0.818 246 A HN 0.504 nan 8.150 nan 0.000 0.445 247 M N -1.934 117.156 119.600 -0.849 0.000 2.099 247 M HA -0.136 4.344 4.480 -0.001 0.000 0.262 247 M C 2.157 178.374 176.300 -0.139 0.000 1.067 247 M CA 2.197 57.124 55.300 -0.621 0.000 1.124 247 M CB -0.320 32.055 32.600 -0.375 0.000 1.353 247 M HN 0.605 nan 8.290 nan 0.000 0.410 248 Y N 0.871 121.080 120.300 -0.152 0.000 2.128 248 Y HA -0.251 4.298 4.550 -0.001 0.000 0.284 248 Y C 2.101 177.986 175.900 -0.024 0.000 1.154 248 Y CA 1.930 60.008 58.100 -0.037 0.000 1.149 248 Y CB -0.511 37.964 38.460 0.024 0.000 0.976 248 Y HN 0.160 nan 8.280 nan 0.000 0.505 249 R N 0.117 120.390 120.500 -0.378 0.000 2.105 249 R HA -0.173 4.167 4.340 -0.001 0.000 0.239 249 R C 1.647 177.779 176.300 -0.280 0.000 1.135 249 R CA 1.562 57.401 56.100 -0.434 0.000 0.967 249 R CB -0.377 29.810 30.300 -0.189 0.000 0.861 249 R HN 0.381 nan 8.270 nan 0.000 0.442 250 D N 0.351 120.672 120.400 -0.132 0.000 2.264 250 D HA -0.078 4.561 4.640 -0.001 0.000 0.208 250 D C 1.255 177.532 176.300 -0.038 0.000 0.966 250 D CA 0.995 55.001 54.000 0.011 0.000 0.864 250 D CB 0.186 41.156 40.800 0.284 0.000 0.933 250 D HN 0.438 nan 8.370 nan 0.000 0.499 251 I N -2.480 118.032 120.570 -0.096 0.000 3.658 251 I HA 0.251 4.421 4.170 -0.001 0.000 0.328 251 I C 1.451 177.466 176.117 -0.171 0.000 1.567 251 I CA -0.435 60.811 61.300 -0.089 0.000 1.078 251 I CB 0.293 38.290 38.000 -0.005 0.000 1.267 251 I HN -0.257 nan 8.210 nan 0.000 0.495 252 Q N 2.909 122.504 119.800 -0.341 0.000 2.062 252 Q HA -0.270 4.070 4.340 -0.001 0.000 0.209 252 Q C 1.320 177.220 176.000 -0.168 0.000 0.996 252 Q CA 2.933 58.453 55.803 -0.472 0.000 0.859 252 Q CB 0.019 28.469 28.738 -0.481 0.000 0.920 252 Q HN 0.830 nan 8.270 nan 0.000 0.415 253 D N -1.012 119.315 120.400 -0.122 0.000 2.363 253 D HA -0.069 4.571 4.640 -0.001 0.000 0.226 253 D C 0.706 176.972 176.300 -0.057 0.000 1.020 253 D CA 0.586 54.534 54.000 -0.086 0.000 0.892 253 D CB 0.010 40.771 40.800 -0.065 0.000 0.900 253 D HN 0.261 nan 8.370 nan 0.000 0.531 254 K N -0.276 120.105 120.400 -0.033 0.000 2.353 254 K HA 0.183 4.502 4.320 -0.001 0.000 0.195 254 K C -0.226 176.425 176.600 0.085 0.000 1.031 254 K CA -0.000 56.311 56.287 0.040 0.000 1.079 254 K CB 1.338 33.852 32.500 0.023 0.000 0.857 254 K HN 0.009 nan 8.250 nan 0.000 0.535 255 V N 2.164 122.075 119.914 -0.005 0.000 2.398 255 V HA 0.188 4.308 4.120 -0.001 0.000 0.286 255 V C -0.855 175.058 176.094 -0.301 0.000 1.026 255 V CA -0.913 61.323 62.300 -0.107 0.000 0.868 255 V CB 0.958 32.723 31.823 -0.096 0.000 0.982 255 V HN 0.169 nan 8.190 nan 0.000 0.443 256 H N 4.430 123.235 119.070 -0.441 0.000 2.551 256 H HA 0.614 5.170 4.556 -0.001 0.000 0.321 256 H C -0.570 174.483 175.328 -0.458 0.000 1.028 256 H CA -0.579 55.258 56.048 -0.352 0.000 1.215 256 H CB 0.815 30.421 29.762 -0.260 0.000 1.414 256 H HN 0.471 nan 8.280 nan 0.000 0.480 257 F N 1.248 121.206 119.950 0.015 0.000 2.380 257 F HA 0.186 4.713 4.527 -0.001 0.000 0.319 257 F C 1.062 176.860 175.800 -0.003 0.000 1.113 257 F CA -0.851 57.128 58.000 -0.036 0.000 1.056 257 F CB 0.511 39.464 39.000 -0.078 0.000 1.289 257 F HN 0.577 nan 8.300 nan 0.000 0.515 258 N N -0.151 118.669 118.700 0.201 0.000 2.727 258 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 258 N C -0.809 174.782 175.510 0.135 0.000 1.048 258 N CA 0.768 53.896 53.050 0.131 0.000 0.714 258 N CB -1.177 37.388 38.487 0.131 0.000 0.959 258 N HN 0.607 nan 8.380 nan 0.000 0.544 259 A N 0.815 123.683 122.820 0.080 0.000 2.536 259 A HA 0.343 4.663 4.320 -0.001 0.000 0.329 259 A C 0.185 177.795 177.584 0.042 0.000 1.321 259 A CA -0.518 51.570 52.037 0.085 0.000 0.804 259 A CB 0.745 19.624 19.000 -0.201 0.000 1.126 259 A HN 0.268 nan 8.150 nan 0.000 0.480 260 Q N 2.533 122.416 119.800 0.137 0.000 2.349 260 Q HA 0.463 4.802 4.340 -0.001 0.000 0.254 260 Q C -0.778 175.298 176.000 0.127 0.000 0.980 260 Q CA -0.330 55.535 55.803 0.105 0.000 0.924 260 Q CB 0.899 29.720 28.738 0.139 0.000 1.209 260 Q HN 0.482 nan 8.270 nan 0.000 0.445 261 V N 6.905 126.861 119.914 0.071 0.000 2.585 261 V HA -0.041 4.079 4.120 -0.001 0.000 0.296 261 V C 1.091 177.201 176.094 0.028 0.000 1.035 261 V CA 0.758 63.095 62.300 0.061 0.000 1.084 261 V CB 0.447 32.266 31.823 -0.008 0.000 0.953 261 V HN 0.875 nan 8.190 nan 0.000 0.483 262 I N 0.894 121.468 120.570 0.007 0.000 4.456 262 I HA 0.460 4.630 4.170 -0.001 0.000 0.329 262 I C 0.395 176.456 176.117 -0.094 0.000 1.313 262 I CA -0.011 61.273 61.300 -0.027 0.000 1.205 262 I CB 0.346 38.344 38.000 -0.002 0.000 1.179 262 I HN 0.414 nan 8.210 nan 0.000 0.419 263 K N 1.925 122.251 120.400 -0.125 0.000 2.525 263 K HA 0.699 5.019 4.320 -0.001 0.000 0.254 263 K C -1.409 175.057 176.600 -0.224 0.000 0.934 263 K CA -0.431 55.747 56.287 -0.180 0.000 0.802 263 K CB 3.258 35.698 32.500 -0.099 0.000 1.295 263 K HN 0.027 nan 8.250 nan 0.000 0.433 264 I N 2.178 122.543 120.570 -0.342 0.000 2.478 264 I HA 0.239 4.409 4.170 -0.001 0.000 0.287 264 I C -0.849 175.212 176.117 -0.093 0.000 1.042 264 I CA -0.615 60.540 61.300 -0.242 0.000 1.067 264 I CB 2.132 39.931 38.000 -0.336 0.000 1.233 264 I HN 0.501 nan 8.210 nan 0.000 0.431 265 Q N 6.823 126.607 119.800 -0.027 0.000 2.345 265 Q HA 0.594 4.933 4.340 -0.001 0.000 0.268 265 Q C -1.530 174.487 176.000 0.029 0.000 1.054 265 Q CA -0.686 55.126 55.803 0.016 0.000 0.835 265 Q CB 2.704 31.441 28.738 -0.003 0.000 1.339 265 Q HN 0.725 nan 8.270 nan 0.000 0.447 266 Q N 1.549 121.377 119.800 0.046 0.000 2.416 266 Q HA 0.545 4.885 4.340 -0.001 0.000 0.281 266 Q C -1.500 174.514 176.000 0.024 0.000 1.067 266 Q CA -0.906 54.916 55.803 0.031 0.000 0.809 266 Q CB 1.693 30.460 28.738 0.048 0.000 1.418 266 Q HN 0.712 nan 8.270 nan 0.000 0.411 267 N N 0.069 118.774 118.700 0.008 0.000 3.091 267 N HA 0.289 5.028 4.740 -0.001 0.000 0.329 267 N C -0.372 175.140 175.510 0.002 0.000 1.430 267 N CA -0.623 52.431 53.050 0.008 0.000 0.755 267 N CB 0.304 38.794 38.487 0.004 0.000 1.626 267 N HN 0.536 nan 8.380 nan 0.000 0.614 268 D N -0.892 119.511 120.400 0.004 0.000 2.263 268 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 268 D C 0.779 177.074 176.300 -0.010 0.000 0.971 268 D CA 1.440 55.444 54.000 0.005 0.000 0.867 268 D CB 0.143 40.950 40.800 0.012 0.000 0.929 268 D HN 0.504 nan 8.370 nan 0.000 0.492 269 Q N -0.660 119.128 119.800 -0.021 0.000 2.394 269 Q HA 0.149 4.488 4.340 -0.001 0.000 0.218 269 Q C 0.270 176.224 176.000 -0.076 0.000 0.907 269 Q CA 0.600 56.381 55.803 -0.038 0.000 0.919 269 Q CB 0.807 29.532 28.738 -0.022 0.000 1.051 269 Q HN -0.098 nan 8.270 nan 0.000 0.538 270 K N -0.339 120.019 120.400 -0.070 0.000 2.555 270 K HA 0.542 4.862 4.320 -0.001 0.000 0.279 270 K C -1.230 175.327 176.600 -0.072 0.000 0.986 270 K CA -0.769 55.465 56.287 -0.089 0.000 0.880 270 K CB 2.008 34.476 32.500 -0.053 0.000 1.474 270 K HN -0.035 nan 8.250 nan 0.000 0.433 271 V N -2.007 117.856 119.914 -0.084 0.000 2.715 271 V HA 0.799 4.919 4.120 -0.001 0.000 0.310 271 V C -0.506 175.557 176.094 -0.052 0.000 1.054 271 V CA -0.352 61.916 62.300 -0.053 0.000 0.928 271 V CB 1.892 33.686 31.823 -0.047 0.000 1.007 271 V HN 0.658 nan 8.190 nan 0.000 0.437 272 T N 3.497 118.030 114.554 -0.035 0.000 2.841 272 T HA 0.657 5.007 4.350 -0.001 0.000 0.285 272 T C -0.633 174.045 174.700 -0.036 0.000 0.991 272 T CA -0.358 61.723 62.100 -0.031 0.000 0.966 272 T CB 1.459 70.314 68.868 -0.022 0.000 0.962 272 T HN 0.764 nan 8.240 nan 0.000 0.438 273 V N 3.996 123.895 119.914 -0.026 0.000 2.409 273 V HA 0.535 4.654 4.120 -0.001 0.000 0.291 273 V C -0.248 175.874 176.094 0.047 0.000 1.020 273 V CA -0.779 61.512 62.300 -0.015 0.000 0.848 273 V CB 1.757 33.564 31.823 -0.028 0.000 0.990 273 V HN 0.702 nan 8.190 nan 0.000 0.430 274 V N 6.150 126.077 119.914 0.022 0.000 2.459 274 V HA 0.606 4.726 4.120 -0.001 0.000 0.295 274 V C -0.742 175.400 176.094 0.081 0.000 1.029 274 V CA -0.655 61.648 62.300 0.005 0.000 0.874 274 V CB 1.373 33.166 31.823 -0.051 0.000 0.985 274 V HN 0.885 nan 8.190 nan 0.000 0.438 275 Y N 1.133 121.403 120.300 -0.050 0.000 2.545 275 Y HA 0.789 5.339 4.550 -0.001 0.000 0.348 275 Y C -0.341 175.549 175.900 -0.016 0.000 1.002 275 Y CA -1.493 56.585 58.100 -0.037 0.000 1.039 275 Y CB 1.211 39.645 38.460 -0.043 0.000 1.271 275 Y HN 0.585 nan 8.280 nan 0.000 0.467 276 E N 1.275 121.540 120.200 0.109 0.000 2.319 276 E HA 0.478 4.828 4.350 -0.001 0.000 0.268 276 E C -0.343 176.344 176.600 0.144 0.000 1.050 276 E CA -0.484 55.948 56.400 0.053 0.000 0.878 276 E CB 1.527 31.267 29.700 0.066 0.000 1.066 276 E HN 0.849 nan 8.360 nan 0.000 0.406 277 T N -1.742 112.862 114.554 0.083 0.000 2.762 277 T HA 0.328 4.677 4.350 -0.001 0.000 0.272 277 T C 1.046 175.799 174.700 0.088 0.000 0.982 277 T CA -0.808 61.367 62.100 0.126 0.000 1.013 277 T CB 0.280 69.210 68.868 0.104 0.000 1.309 277 T HN 0.354 nan 8.240 nan 0.000 0.572 278 L N 0.933 122.208 121.223 0.087 0.000 2.275 278 L HA 0.105 4.445 4.340 -0.001 0.000 0.215 278 L C 1.865 178.762 176.870 0.044 0.000 1.119 278 L CA 0.682 55.561 54.840 0.065 0.000 0.790 278 L CB -0.559 41.538 42.059 0.063 0.000 0.919 278 L HN 0.827 nan 8.230 nan 0.000 0.443 279 S N -1.005 114.718 115.700 0.038 0.000 2.647 279 S HA 0.188 4.658 4.470 -0.001 0.000 0.284 279 S C 0.926 175.533 174.600 0.011 0.000 1.134 279 S CA -0.707 57.506 58.200 0.022 0.000 1.027 279 S CB 0.910 64.120 63.200 0.018 0.000 1.180 279 S HN 0.012 nan 8.310 nan 0.000 0.521 280 K N 0.265 120.666 120.400 0.002 0.000 2.432 280 K HA 0.099 4.418 4.320 -0.001 0.000 0.196 280 K C 0.525 177.110 176.600 -0.025 0.000 1.038 280 K CA 0.239 56.521 56.287 -0.008 0.000 0.986 280 K CB -0.155 32.340 32.500 -0.008 0.000 0.782 280 K HN 0.633 nan 8.250 nan 0.000 0.485 281 E N 2.276 122.459 120.200 -0.029 0.000 2.480 281 E HA -0.057 4.292 4.350 -0.001 0.000 0.258 281 E C -0.608 175.929 176.600 -0.106 0.000 0.984 281 E CA 0.403 56.769 56.400 -0.058 0.000 0.930 281 E CB 0.482 30.155 29.700 -0.045 0.000 0.936 281 E HN 0.048 nan 8.360 nan 0.000 0.466 282 T N 2.982 117.450 114.554 -0.143 0.000 3.250 282 T HA 0.422 4.772 4.350 -0.001 0.000 0.391 282 T C -2.547 171.961 174.700 -0.319 0.000 1.502 282 T CA -1.945 60.022 62.100 -0.221 0.000 1.320 282 T CB 1.004 69.791 68.868 -0.135 0.000 1.102 282 T HN 0.187 nan 8.240 nan 0.000 0.610 283 P HA 0.398 nan 4.420 nan 0.000 0.272 283 P C -0.414 176.630 177.300 -0.426 0.000 1.230 283 P CA -0.378 62.434 63.100 -0.480 0.000 0.788 283 P CB 0.733 32.088 31.700 -0.576 0.000 0.949 284 S N 0.934 116.531 115.700 -0.172 0.000 2.532 284 S HA 0.541 5.010 4.470 -0.001 0.000 0.299 284 S C -1.157 173.456 174.600 0.023 0.000 1.105 284 S CA -0.745 57.420 58.200 -0.058 0.000 1.018 284 S CB 0.776 63.944 63.200 -0.053 0.000 1.021 284 S HN 0.262 nan 8.310 nan 0.000 0.483 285 V N 4.887 124.844 119.914 0.073 0.000 2.448 285 V HA 0.691 4.811 4.120 -0.001 0.000 0.295 285 V C -0.408 175.699 176.094 0.022 0.000 1.025 285 V CA -0.046 62.301 62.300 0.078 0.000 0.859 285 V CB 1.719 33.605 31.823 0.106 0.000 0.988 285 V HN 1.006 nan 8.190 nan 0.000 0.431 286 T N 6.614 121.192 114.554 0.040 0.000 2.837 286 T HA 0.862 5.211 4.350 -0.001 0.000 0.285 286 T C -0.026 174.680 174.700 0.009 0.000 0.984 286 T CA 0.371 62.478 62.100 0.011 0.000 1.049 286 T CB 1.377 70.260 68.868 0.024 0.000 0.947 286 T HN 1.294 nan 8.240 nan 0.000 0.472 287 A N 2.096 124.858 122.820 -0.096 0.000 2.568 287 A HA 0.640 4.960 4.320 -0.001 0.000 0.291 287 A C 0.194 177.682 177.584 -0.159 0.000 1.159 287 A CA -0.633 51.285 52.037 -0.198 0.000 0.679 287 A CB 0.770 19.392 19.000 -0.631 0.000 1.285 287 A HN 0.654 nan 8.150 nan 0.000 0.428 288 D N -1.216 119.078 120.400 -0.177 0.000 2.216 288 D HA 0.159 4.798 4.640 -0.001 0.000 0.208 288 D C -0.599 175.275 176.300 -0.711 0.000 0.960 288 D CA 1.894 55.662 54.000 -0.387 0.000 0.861 288 D CB 0.162 40.782 40.800 -0.301 0.000 0.985 288 D HN 0.433 nan 8.370 nan 0.000 0.493 289 Y N -0.889 119.386 120.300 -0.042 0.000 2.588 289 Y HA 0.438 4.988 4.550 -0.001 0.000 0.343 289 Y C -0.467 175.401 175.900 -0.053 0.000 1.065 289 Y CA -1.093 57.006 58.100 -0.001 0.000 1.038 289 Y CB 2.230 40.675 38.460 -0.024 0.000 1.297 289 Y HN -0.370 nan 8.280 nan 0.000 0.467 290 V N 3.882 123.899 119.914 0.172 0.000 2.656 290 V HA 0.657 4.776 4.120 -0.001 0.000 0.307 290 V C -1.320 174.807 176.094 0.055 0.000 1.051 290 V CA -0.808 61.520 62.300 0.046 0.000 0.893 290 V CB 1.580 33.397 31.823 -0.009 0.000 0.999 290 V HN 0.663 nan 8.190 nan 0.000 0.426 291 I N 6.681 127.242 120.570 -0.014 0.000 2.355 291 I HA 0.420 4.590 4.170 -0.001 0.000 0.288 291 I C -0.426 175.645 176.117 -0.075 0.000 0.999 291 I CA -0.883 60.392 61.300 -0.042 0.000 1.163 291 I CB 1.863 39.842 38.000 -0.035 0.000 1.316 291 I HN 0.295 nan 8.210 nan 0.000 0.454 292 V N 5.836 125.647 119.914 -0.172 0.000 2.408 292 V HA 0.086 4.206 4.120 -0.001 0.000 0.267 292 V C 0.260 176.414 176.094 0.101 0.000 1.047 292 V CA -0.127 62.147 62.300 -0.043 0.000 0.937 292 V CB 0.986 32.769 31.823 -0.066 0.000 0.999 292 V HN 0.934 nan 8.190 nan 0.000 0.472 293 C N 3.471 122.841 119.300 0.117 0.000 2.859 293 C HA 0.276 4.736 4.460 -0.001 0.000 0.256 293 C C 1.360 176.451 174.990 0.168 0.000 1.660 293 C CA -0.327 58.769 59.018 0.131 0.000 1.755 293 C CB -0.974 26.802 27.740 0.060 0.000 3.127 293 C HN 0.963 nan 8.230 nan 0.000 0.494 294 T N -0.954 113.736 114.554 0.228 0.000 2.810 294 T HA 0.480 4.829 4.350 -0.001 0.000 0.277 294 T C 0.587 175.466 174.700 0.299 0.000 0.973 294 T CA 0.096 62.323 62.100 0.213 0.000 0.949 294 T CB 0.649 69.629 68.868 0.188 0.000 1.075 294 T HN 0.435 nan 8.240 nan 0.000 0.537 295 T N -0.673 114.010 114.554 0.216 0.000 2.802 295 T HA 0.200 4.550 4.350 -0.001 0.000 0.305 295 T C 1.688 176.399 174.700 0.018 0.000 1.053 295 T CA -0.147 62.071 62.100 0.196 0.000 1.058 295 T CB 0.301 69.187 68.868 0.030 0.000 0.988 295 T HN 0.860 nan 8.240 nan 0.000 0.539 296 S N 1.128 116.643 115.700 -0.308 0.000 2.383 296 S HA -0.144 4.326 4.470 -0.001 0.000 0.227 296 S C 2.040 176.494 174.600 -0.244 0.000 1.026 296 S CA 0.499 58.318 58.200 -0.634 0.000 0.981 296 S CB -0.517 62.122 63.200 -0.936 0.000 0.818 296 S HN 0.741 nan 8.310 nan 0.000 0.472 297 R N 1.595 121.978 120.500 -0.195 0.000 2.081 297 R HA 0.090 4.429 4.340 -0.001 0.000 0.235 297 R C 2.758 179.031 176.300 -0.045 0.000 1.131 297 R CA 1.229 57.252 56.100 -0.130 0.000 0.960 297 R CB -0.815 29.373 30.300 -0.186 0.000 0.856 297 R HN 0.560 nan 8.270 nan 0.000 0.436 298 A N 0.765 123.576 122.820 -0.014 0.000 1.978 298 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 298 A C 2.304 179.957 177.584 0.115 0.000 1.170 298 A CA 1.395 53.471 52.037 0.066 0.000 0.636 298 A CB -0.489 18.576 19.000 0.108 0.000 0.810 298 A HN 0.130 nan 8.150 nan 0.000 0.448 299 V N 0.020 120.013 119.914 0.132 0.000 2.392 299 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 299 V C 2.443 178.698 176.094 0.269 0.000 1.059 299 V CA 2.175 64.632 62.300 0.262 0.000 1.051 299 V CB -0.850 31.128 31.823 0.259 0.000 0.658 299 V HN 0.553 nan 8.190 nan 0.000 0.455 300 R N -0.405 120.173 120.500 0.131 0.000 2.280 300 R HA 0.058 4.397 4.340 -0.001 0.000 0.207 300 R C 1.936 178.304 176.300 0.113 0.000 1.043 300 R CA 0.726 56.894 56.100 0.113 0.000 1.006 300 R CB -0.213 30.109 30.300 0.037 0.000 0.885 300 R HN 0.457 nan 8.270 nan 0.000 0.467 301 L N 0.402 121.687 121.223 0.104 0.000 2.446 301 L HA 0.131 4.471 4.340 -0.001 0.000 0.219 301 L C 0.712 177.620 176.870 0.064 0.000 1.116 301 L CA 0.159 55.043 54.840 0.073 0.000 0.844 301 L CB 0.114 42.210 42.059 0.062 0.000 0.970 301 L HN 0.065 nan 8.230 nan 0.000 0.457 302 I N 0.897 121.519 120.570 0.086 0.000 2.395 302 I HA 0.041 4.211 4.170 -0.001 0.000 0.289 302 I C 0.567 176.639 176.117 -0.075 0.000 1.023 302 I CA -0.049 61.215 61.300 -0.060 0.000 1.350 302 I CB 0.967 38.853 38.000 -0.190 0.000 1.409 302 I HN -0.001 nan 8.210 nan 0.000 0.507 303 K N 6.967 127.286 120.400 -0.135 0.000 2.312 303 K HA 0.340 4.659 4.320 -0.001 0.000 0.287 303 K C -1.365 175.131 176.600 -0.173 0.000 1.062 303 K CA -0.225 56.032 56.287 -0.050 0.000 0.934 303 K CB 0.480 32.964 32.500 -0.026 0.000 1.027 303 K HN 0.298 nan 8.250 nan 0.000 0.478 304 F N 3.065 123.043 119.950 0.046 0.000 2.443 304 F HA 0.302 4.829 4.527 -0.001 0.000 0.335 304 F C 0.321 176.143 175.800 0.037 0.000 1.104 304 F CA -0.781 57.250 58.000 0.051 0.000 1.013 304 F CB 1.519 40.564 39.000 0.076 0.000 1.136 304 F HN 0.524 nan 8.300 nan 0.000 0.470 305 N N 4.096 122.909 118.700 0.188 0.000 2.519 305 N HA 0.444 5.183 4.740 -0.001 0.000 0.286 305 N C -3.106 172.471 175.510 0.112 0.000 1.079 305 N CA -2.399 50.723 53.050 0.120 0.000 0.878 305 N CB 1.862 40.386 38.487 0.062 0.000 1.375 305 N HN 0.063 nan 8.380 nan 0.000 0.514 306 P HA 0.236 nan 4.420 nan 0.000 0.270 306 P C -2.530 174.851 177.300 0.134 0.000 1.223 306 P CA -0.681 62.475 63.100 0.094 0.000 0.785 306 P CB 0.015 31.754 31.700 0.065 0.000 0.923 307 P HA 0.070 nan 4.420 nan 0.000 0.270 307 P C -0.301 177.019 177.300 0.034 0.000 1.223 307 P CA 0.041 63.209 63.100 0.113 0.000 0.785 307 P CB 0.270 32.012 31.700 0.070 0.000 0.923 308 L N 1.487 122.674 121.223 -0.059 0.000 2.525 308 L HA 0.022 4.362 4.340 -0.001 0.000 0.278 308 L C 0.933 177.751 176.870 -0.087 0.000 1.218 308 L CA -0.030 54.709 54.840 -0.167 0.000 0.878 308 L CB -0.503 41.354 42.059 -0.337 0.000 1.127 308 L HN 0.250 nan 8.230 nan 0.000 0.492 309 L N 4.778 125.956 121.223 -0.075 0.000 2.473 309 L HA 0.040 4.380 4.340 -0.001 0.000 0.268 309 L C -1.144 175.700 176.870 -0.043 0.000 1.215 309 L CA -1.231 53.584 54.840 -0.042 0.000 0.823 309 L CB 0.018 42.059 42.059 -0.030 0.000 1.099 309 L HN 0.458 nan 8.230 nan 0.000 0.483 310 P HA -0.168 nan 4.420 nan 0.000 0.216 310 P C 0.997 178.308 177.300 0.018 0.000 1.153 310 P CA 1.472 64.569 63.100 -0.006 0.000 0.858 310 P CB 0.173 31.874 31.700 0.002 0.000 0.789 311 K N -0.217 120.194 120.400 0.018 0.000 2.057 311 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 311 K C 2.207 178.802 176.600 -0.009 0.000 1.050 311 K CA 1.224 57.539 56.287 0.046 0.000 0.935 311 K CB -0.293 32.234 32.500 0.045 0.000 0.715 311 K HN 0.061 nan 8.250 nan 0.000 0.439 312 K N 0.989 121.345 120.400 -0.074 0.000 2.057 312 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 312 K C 2.165 178.654 176.600 -0.185 0.000 1.049 312 K CA 1.241 57.427 56.287 -0.169 0.000 0.931 312 K CB -0.108 32.242 32.500 -0.250 0.000 0.714 312 K HN 0.133 nan 8.250 nan 0.000 0.440 313 A N 0.811 123.555 122.820 -0.126 0.000 1.908 313 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 313 A C 2.055 179.598 177.584 -0.068 0.000 1.181 313 A CA 1.947 53.922 52.037 -0.102 0.000 0.627 313 A CB -0.937 18.026 19.000 -0.063 0.000 0.818 313 A HN 0.528 nan 8.150 nan 0.000 0.445 314 H N 0.243 119.212 119.070 -0.168 0.000 2.326 314 H HA 0.069 4.625 4.556 -0.001 0.000 0.301 314 H C 2.262 177.309 175.328 -0.468 0.000 1.081 314 H CA 1.686 57.618 56.048 -0.194 0.000 1.334 314 H CB -0.649 29.074 29.762 -0.064 0.000 1.385 314 H HN 0.358 nan 8.280 nan 0.000 0.504 315 A N 0.924 123.359 122.820 -0.642 0.000 1.883 315 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 315 A C 2.809 179.964 177.584 -0.715 0.000 1.186 315 A CA 1.663 52.948 52.037 -1.253 0.000 0.624 315 A CB -1.047 17.540 19.000 -0.688 0.000 0.822 315 A HN 0.455 nan 8.150 nan 0.000 0.444 316 L N -1.114 119.868 121.223 -0.401 0.000 2.042 316 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 316 L C 2.789 179.531 176.870 -0.214 0.000 1.076 316 L CA 1.851 56.511 54.840 -0.299 0.000 0.749 316 L CB -0.469 41.447 42.059 -0.238 0.000 0.893 316 L HN 0.496 nan 8.230 nan 0.000 0.432 317 R N -0.410 119.993 120.500 -0.162 0.000 2.096 317 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 317 R C 2.095 178.365 176.300 -0.049 0.000 1.127 317 R CA 1.817 57.879 56.100 -0.064 0.000 0.968 317 R CB 0.014 30.318 30.300 0.006 0.000 0.861 317 R HN 0.197 nan 8.270 nan 0.000 0.440 318 S N -0.414 115.192 115.700 -0.157 0.000 2.497 318 S HA 0.152 4.621 4.470 -0.001 0.000 0.218 318 S C 0.160 174.742 174.600 -0.031 0.000 1.023 318 S CA -0.278 57.881 58.200 -0.068 0.000 0.913 318 S CB 0.730 63.901 63.200 -0.048 0.000 0.800 318 S HN 0.038 nan 8.310 nan 0.000 0.505 319 V N 3.574 123.381 119.914 -0.178 0.000 2.557 319 V HA -0.019 4.100 4.120 -0.001 0.000 0.301 319 V C 0.311 176.499 176.094 0.156 0.000 1.026 319 V CA 0.320 62.586 62.300 -0.056 0.000 1.137 319 V CB -0.172 31.594 31.823 -0.095 0.000 0.917 319 V HN 0.435 nan 8.190 nan 0.000 0.484 320 H N 5.040 124.167 119.070 0.096 0.000 2.511 320 H HA 0.478 5.033 4.556 -0.001 0.000 0.346 320 H C -1.146 174.226 175.328 0.072 0.000 1.128 320 H CA -0.176 55.975 56.048 0.171 0.000 1.342 320 H CB 0.637 30.523 29.762 0.207 0.000 1.470 320 H HN 0.532 nan 8.280 nan 0.000 0.546 321 Y N 2.385 122.416 120.300 -0.448 0.000 2.425 321 Y HA 0.292 4.842 4.550 -0.001 0.000 0.344 321 Y C -0.048 175.573 175.900 -0.464 0.000 0.969 321 Y CA -0.997 56.916 58.100 -0.311 0.000 1.052 321 Y CB 1.313 39.690 38.460 -0.139 0.000 1.215 321 Y HN 0.656 nan 8.280 nan 0.000 0.451 322 R N 0.987 121.439 120.500 -0.079 0.000 2.428 322 R HA 0.666 5.005 4.340 -0.001 0.000 0.294 322 R C -0.008 176.361 176.300 0.115 0.000 1.000 322 R CA -0.711 55.416 56.100 0.045 0.000 0.960 322 R CB 1.570 31.928 30.300 0.097 0.000 1.076 322 R HN 0.592 nan 8.270 nan 0.000 0.475 323 S N 0.725 116.514 115.700 0.149 0.000 2.576 323 S HA 0.399 4.869 4.470 -0.001 0.000 0.272 323 S C -0.072 174.651 174.600 0.206 0.000 1.352 323 S CA 0.295 58.607 58.200 0.186 0.000 1.021 323 S CB 0.482 63.794 63.200 0.188 0.000 0.887 323 S HN 0.822 nan 8.310 nan 0.000 0.542 324 G N 1.872 110.845 108.800 0.288 0.000 2.733 324 G HA2 0.542 4.501 3.960 -0.001 0.000 0.289 324 G HA3 0.542 4.501 3.960 -0.001 0.000 0.289 324 G C -1.283 173.881 174.900 0.439 0.000 1.473 324 G CA -0.427 44.895 45.100 0.371 0.000 1.123 324 G HN 0.687 nan 8.290 nan 0.000 0.544 325 T N 2.026 116.797 114.554 0.362 0.000 2.881 325 T HA 0.538 4.888 4.350 -0.001 0.000 0.290 325 T C -0.450 174.332 174.700 0.136 0.000 1.000 325 T CA -0.589 61.634 62.100 0.205 0.000 0.978 325 T CB 1.809 70.756 68.868 0.132 0.000 0.997 325 T HN 0.416 nan 8.240 nan 0.000 0.443 326 K N 2.808 123.202 120.400 -0.010 0.000 2.397 326 K HA 0.636 4.956 4.320 -0.001 0.000 0.253 326 K C -1.007 175.355 176.600 -0.397 0.000 0.932 326 K CA -0.685 55.439 56.287 -0.272 0.000 0.795 326 K CB 2.275 34.545 32.500 -0.383 0.000 1.159 326 K HN 0.475 nan 8.250 nan 0.000 0.424 327 I N 3.525 123.746 120.570 -0.582 0.000 2.389 327 I HA 0.354 4.524 4.170 -0.001 0.000 0.288 327 I C -0.954 174.807 176.117 -0.592 0.000 0.999 327 I CA -0.764 60.240 61.300 -0.493 0.000 1.129 327 I CB 0.810 38.480 38.000 -0.551 0.000 1.288 327 I HN 0.369 nan 8.210 nan 0.000 0.444 328 F N 6.451 126.244 119.950 -0.261 0.000 2.436 328 F HA 0.573 5.100 4.527 -0.001 0.000 0.340 328 F C -0.178 175.430 175.800 -0.320 0.000 1.113 328 F CA -0.636 57.219 58.000 -0.240 0.000 1.022 328 F CB 1.282 40.186 39.000 -0.160 0.000 1.128 328 F HN 0.095 nan 8.300 nan 0.000 0.466 329 L N 2.849 123.963 121.223 -0.182 0.000 2.341 329 L HA 0.569 4.909 4.340 -0.001 0.000 0.278 329 L C -0.369 176.321 176.870 -0.299 0.000 1.005 329 L CA -0.624 54.057 54.840 -0.266 0.000 0.818 329 L CB 2.039 43.974 42.059 -0.207 0.000 1.259 329 L HN 0.531 nan 8.230 nan 0.000 0.418 330 T N 1.566 115.782 114.554 -0.564 0.000 2.758 330 T HA 0.405 4.755 4.350 -0.001 0.000 0.285 330 T C -0.474 174.086 174.700 -0.232 0.000 0.981 330 T CA -0.252 61.465 62.100 -0.638 0.000 0.965 330 T CB 0.703 68.803 68.868 -1.281 0.000 0.927 330 T HN 0.535 nan 8.240 nan 0.000 0.448 331 c N 2.970 121.572 118.600 0.003 0.000 2.379 331 c HA 0.503 5.073 4.570 -0.001 0.000 0.323 331 c C 1.928 176.108 174.090 0.149 0.000 1.262 331 c CA -0.782 55.669 56.329 0.203 0.000 1.581 331 c CB 0.952 43.697 42.510 0.392 0.000 2.221 331 c HN 1.048 nan 8.230 nan 0.000 0.497 332 T N -1.778 112.877 114.554 0.168 0.000 3.081 332 T HA 0.080 4.429 4.350 -0.001 0.000 0.250 332 T C 0.468 175.176 174.700 0.014 0.000 1.100 332 T CA 0.424 62.589 62.100 0.108 0.000 1.038 332 T CB -0.123 68.827 68.868 0.135 0.000 0.962 332 T HN 0.626 nan 8.240 nan 0.000 0.516 333 T N 2.555 117.086 114.554 -0.039 0.000 2.864 333 T HA 0.353 4.703 4.350 -0.001 0.000 0.299 333 T C -0.445 174.005 174.700 -0.417 0.000 1.011 333 T CA -0.729 61.186 62.100 -0.308 0.000 0.975 333 T CB 1.480 69.920 68.868 -0.713 0.000 0.962 333 T HN 0.155 nan 8.240 nan 0.000 0.448 334 K N 3.484 123.493 120.400 -0.651 0.000 2.278 334 K HA 0.141 4.461 4.320 -0.001 0.000 0.237 334 K C 1.011 176.736 176.600 -1.457 0.000 1.229 334 K CA -0.272 55.144 56.287 -1.451 0.000 1.155 334 K CB -0.351 31.394 32.500 -1.259 0.000 1.590 334 K HN 0.685 nan 8.250 nan 0.000 0.290 335 F N -0.809 118.630 119.950 -0.851 0.000 2.250 335 F HA -0.158 4.369 4.527 -0.001 0.000 0.301 335 F C 1.525 177.167 175.800 -0.263 0.000 1.077 335 F CA 0.186 57.912 58.000 -0.458 0.000 1.348 335 F CB -0.781 38.118 39.000 -0.168 0.000 1.040 335 F HN 0.414 nan 8.300 nan 0.000 0.509 336 W N 1.394 122.211 121.300 -0.805 0.000 2.421 336 W HA 0.050 4.710 4.660 -0.001 0.000 0.270 336 W C 1.498 177.890 176.519 -0.212 0.000 1.233 336 W CA 0.947 58.024 57.345 -0.446 0.000 1.226 336 W CB -1.173 27.918 29.460 -0.615 0.000 1.121 336 W HN 0.097 nan 8.180 nan 0.000 0.579 337 E N 1.012 120.890 120.200 -0.537 0.000 2.204 337 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 337 E C 1.382 177.896 176.600 -0.143 0.000 0.989 337 E CA 1.293 57.509 56.400 -0.306 0.000 0.824 337 E CB -0.310 29.146 29.700 -0.406 0.000 0.756 337 E HN 0.310 nan 8.360 nan 0.000 0.477 338 D N 1.151 121.488 120.400 -0.106 0.000 2.263 338 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 338 D C 0.906 177.248 176.300 0.070 0.000 0.971 338 D CA 0.928 54.925 54.000 -0.006 0.000 0.867 338 D CB -0.123 40.697 40.800 0.033 0.000 0.929 338 D HN 0.109 nan 8.370 nan 0.000 0.492 339 D N -0.826 119.645 120.400 0.118 0.000 2.339 339 D HA 0.167 4.806 4.640 -0.001 0.000 0.217 339 D C 1.444 177.739 176.300 -0.008 0.000 1.050 339 D CA 0.426 54.512 54.000 0.144 0.000 0.856 339 D CB 0.484 41.481 40.800 0.328 0.000 0.922 339 D HN 0.225 nan 8.370 nan 0.000 0.518 340 G N 1.120 109.903 108.800 -0.028 0.000 2.136 340 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.242 340 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.242 340 G C 0.245 175.100 174.900 -0.074 0.000 0.989 340 G CA -0.176 44.889 45.100 -0.059 0.000 0.682 340 G HN 0.355 nan 8.290 nan 0.000 0.522 341 I N 0.388 120.915 120.570 -0.071 0.000 2.353 341 I HA 0.562 4.732 4.170 -0.001 0.000 0.293 341 I C 0.203 176.365 176.117 0.074 0.000 0.992 341 I CA -0.940 60.294 61.300 -0.110 0.000 1.268 341 I CB 1.519 39.311 38.000 -0.346 0.000 1.387 341 I HN 0.244 nan 8.210 nan 0.000 0.478 342 H N 4.836 123.871 119.070 -0.058 0.000 3.096 342 H HA 0.581 5.137 4.556 -0.001 0.000 0.335 342 H C -0.142 175.147 175.328 -0.066 0.000 0.990 342 H CA 0.340 56.386 56.048 -0.003 0.000 1.393 342 H CB 1.164 30.916 29.762 -0.016 0.000 1.742 342 H HN 0.857 nan 8.280 nan 0.000 0.501 343 G N 2.373 110.827 108.800 -0.576 0.000 2.782 343 G HA2 0.333 4.292 3.960 -0.001 0.000 0.228 343 G HA3 0.333 4.292 3.960 -0.001 0.000 0.228 343 G C 0.590 175.350 174.900 -0.234 0.000 1.372 343 G CA 0.240 45.048 45.100 -0.486 0.000 0.862 343 G HN 1.995 nan 8.290 nan 0.000 0.547 344 G N -0.908 107.743 108.800 -0.248 0.000 2.645 344 G HA2 0.390 4.350 3.960 -0.001 0.000 0.239 344 G HA3 0.390 4.350 3.960 -0.001 0.000 0.239 344 G C -0.059 174.771 174.900 -0.117 0.000 1.331 344 G CA 1.373 46.388 45.100 -0.142 0.000 0.890 344 G HN 2.551 nan 8.290 nan 0.000 0.572 345 K N -1.905 118.403 120.400 -0.154 0.000 2.551 345 K HA 0.752 5.072 4.320 -0.001 0.000 0.269 345 K C -0.732 175.794 176.600 -0.124 0.000 0.949 345 K CA -0.663 55.419 56.287 -0.342 0.000 0.849 345 K CB 1.616 33.583 32.500 -0.888 0.000 1.411 345 K HN 0.669 nan 8.250 nan 0.000 0.432 346 S N 0.489 116.144 115.700 -0.075 0.000 2.617 346 S HA 0.519 4.989 4.470 -0.001 0.000 0.283 346 S C -0.823 173.660 174.600 -0.195 0.000 1.189 346 S CA -0.529 57.638 58.200 -0.056 0.000 1.036 346 S CB 1.568 64.871 63.200 0.171 0.000 1.014 346 S HN 0.550 nan 8.310 nan 0.000 0.522 347 T N 1.780 116.178 114.554 -0.260 0.000 2.848 347 T HA 0.649 4.999 4.350 -0.001 0.000 0.285 347 T C -0.465 174.128 174.700 -0.177 0.000 0.995 347 T CA -0.468 61.439 62.100 -0.322 0.000 0.970 347 T CB 1.715 70.428 68.868 -0.257 0.000 0.976 347 T HN 0.545 nan 8.240 nan 0.000 0.441 348 T N 0.776 115.150 114.554 -0.300 0.000 2.868 348 T HA 0.407 4.757 4.350 -0.001 0.000 0.306 348 T C -0.453 174.145 174.700 -0.171 0.000 1.224 348 T CA -0.741 61.300 62.100 -0.098 0.000 1.012 348 T CB 1.403 70.284 68.868 0.020 0.000 1.221 348 T HN 0.599 nan 8.240 nan 0.000 0.499 349 D N 2.075 122.429 120.400 -0.075 0.000 2.349 349 D HA 0.171 4.810 4.640 -0.001 0.000 0.214 349 D C 0.849 177.087 176.300 -0.104 0.000 1.063 349 D CA -0.067 53.873 54.000 -0.099 0.000 0.847 349 D CB -0.263 40.495 40.800 -0.069 0.000 0.933 349 D HN 0.392 nan 8.370 nan 0.000 0.513 350 L N 0.235 121.424 121.223 -0.057 0.000 2.476 350 L HA 0.162 4.501 4.340 -0.001 0.000 0.264 350 L C -1.125 175.650 176.870 -0.159 0.000 1.224 350 L CA -1.548 53.249 54.840 -0.071 0.000 0.821 350 L CB 0.366 42.440 42.059 0.024 0.000 1.101 350 L HN -0.236 nan 8.230 nan 0.000 0.488 351 P HA -0.102 nan 4.420 nan 0.000 0.219 351 P C 1.370 178.701 177.300 0.051 0.000 1.146 351 P CA 0.931 63.824 63.100 -0.345 0.000 0.808 351 P CB 0.245 31.539 31.700 -0.677 0.000 0.779 352 S N -1.077 114.683 115.700 0.100 0.000 2.399 352 S HA -0.158 4.312 4.470 -0.001 0.000 0.231 352 S C 1.222 175.819 174.600 -0.005 0.000 1.022 352 S CA 0.874 59.131 58.200 0.096 0.000 0.983 352 S CB -0.406 62.792 63.200 -0.003 0.000 0.803 352 S HN 0.046 nan 8.310 nan 0.000 0.480 353 R N -1.070 119.341 120.500 -0.147 0.000 1.252 353 R HA -0.221 4.118 4.340 -0.001 0.000 0.031 353 R C -0.581 175.205 176.300 -0.858 0.000 0.958 353 R CA 2.065 57.902 56.100 -0.438 0.000 1.965 353 R CB -1.485 28.657 30.300 -0.262 0.000 0.201 353 R HN 0.491 nan 8.270 nan 0.000 0.724 354 F N 0.880 120.784 119.950 -0.078 0.000 2.536 354 F HA 0.513 5.040 4.527 -0.001 0.000 0.322 354 F C 0.237 175.934 175.800 -0.171 0.000 1.144 354 F CA -0.866 57.040 58.000 -0.156 0.000 0.924 354 F CB 1.512 40.448 39.000 -0.106 0.000 1.181 354 F HN -0.109 nan 8.300 nan 0.000 0.438 355 I N 4.267 124.705 120.570 -0.219 0.000 2.330 355 I HA 0.229 4.399 4.170 -0.001 0.000 0.289 355 I C -0.802 174.878 176.117 -0.728 0.000 1.001 355 I CA -0.881 60.183 61.300 -0.392 0.000 1.193 355 I CB 0.690 38.452 38.000 -0.397 0.000 1.345 355 I HN 0.500 nan 8.210 nan 0.000 0.461 356 Y N 6.019 125.992 120.300 -0.545 0.000 2.330 356 Y HA 0.397 4.947 4.550 -0.001 0.000 0.336 356 Y C -0.224 175.202 175.900 -0.789 0.000 1.036 356 Y CA -0.249 57.542 58.100 -0.515 0.000 1.125 356 Y CB 1.223 39.570 38.460 -0.188 0.000 1.194 356 Y HN 0.349 nan 8.280 nan 0.000 0.469 357 Y N 4.333 124.422 120.300 -0.352 0.000 2.361 357 Y HA 0.399 4.949 4.550 -0.001 0.000 0.332 357 Y C -2.076 173.497 175.900 -0.544 0.000 1.101 357 Y CA -2.863 54.853 58.100 -0.640 0.000 1.137 357 Y CB 0.822 38.857 38.460 -0.709 0.000 1.207 357 Y HN 0.426 nan 8.280 nan 0.000 0.463 358 P HA 0.029 nan 4.420 nan 0.000 0.271 358 P C -0.468 176.431 177.300 -0.668 0.000 1.218 358 P CA -0.048 62.734 63.100 -0.530 0.000 0.780 358 P CB 1.080 32.460 31.700 -0.535 0.000 0.901 359 N N 0.038 118.343 118.700 -0.658 0.000 2.236 359 N HA 0.023 4.762 4.740 -0.001 0.000 0.196 359 N C 0.573 176.060 175.510 -0.037 0.000 1.114 359 N CA 0.154 52.923 53.050 -0.468 0.000 0.859 359 N CB 0.193 38.516 38.487 -0.273 0.000 0.982 359 N HN 0.648 nan 8.380 nan 0.000 0.493 360 H N -0.603 118.472 119.070 0.009 0.000 2.676 360 H HA 0.433 4.988 4.556 -0.001 0.000 0.352 360 H C -0.766 174.523 175.328 -0.065 0.000 1.193 360 H CA -0.591 55.441 56.048 -0.027 0.000 1.243 360 H CB 0.832 30.492 29.762 -0.170 0.000 1.751 360 H HN -0.208 nan 8.280 nan 0.000 0.567 361 N N 1.410 120.134 118.700 0.041 0.000 2.573 361 N HA 0.141 4.880 4.740 -0.001 0.000 0.262 361 N C -1.101 174.441 175.510 0.054 0.000 1.029 361 N CA -0.407 52.649 53.050 0.010 0.000 0.882 361 N CB 0.839 39.333 38.487 0.011 0.000 1.204 361 N HN 0.290 nan 8.380 nan 0.000 0.519 362 F N 1.251 121.338 119.950 0.228 0.000 2.578 362 F HA -0.006 4.520 4.527 -0.001 0.000 0.376 362 F C 2.448 178.330 175.800 0.137 0.000 1.085 362 F CA -0.272 57.843 58.000 0.192 0.000 1.260 362 F CB 0.287 39.415 39.000 0.213 0.000 1.095 362 F HN 0.408 nan 8.300 nan 0.000 0.573 363 T N -1.191 113.557 114.554 0.322 0.000 2.803 363 T HA -0.267 4.082 4.350 -0.001 0.000 0.269 363 T C 1.457 176.255 174.700 0.163 0.000 1.052 363 T CA 1.435 63.650 62.100 0.191 0.000 1.136 363 T CB -0.490 68.469 68.868 0.152 0.000 0.864 363 T HN 0.592 nan 8.240 nan 0.000 0.467 364 N N 1.818 120.633 118.700 0.193 0.000 2.521 364 N HA 0.182 4.921 4.740 -0.001 0.000 0.188 364 N C 1.559 177.154 175.510 0.141 0.000 1.146 364 N CA 0.852 53.992 53.050 0.149 0.000 0.893 364 N CB -0.656 37.918 38.487 0.144 0.000 0.975 364 N HN 0.725 nan 8.380 nan 0.000 0.451 365 G N -1.136 107.762 108.800 0.164 0.000 2.175 365 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 365 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 365 G C -0.214 174.765 174.900 0.132 0.000 0.982 365 G CA 0.168 45.334 45.100 0.109 0.000 0.641 365 G HN 0.318 nan 8.290 nan 0.000 0.527 366 V N 0.844 120.895 119.914 0.228 0.000 2.811 366 V HA 0.598 4.717 4.120 -0.001 0.000 0.302 366 V C 1.110 177.419 176.094 0.358 0.000 1.063 366 V CA 0.823 63.269 62.300 0.243 0.000 1.088 366 V CB 1.512 33.472 31.823 0.229 0.000 0.982 366 V HN 0.970 nan 8.190 nan 0.000 0.485 367 G N 2.724 111.704 108.800 0.301 0.000 2.591 367 G HA2 0.607 4.567 3.960 -0.001 0.000 0.306 367 G HA3 0.607 4.567 3.960 -0.001 0.000 0.306 367 G C -1.510 173.582 174.900 0.321 0.000 1.334 367 G CA -0.459 44.898 45.100 0.427 0.000 0.981 367 G HN 0.547 nan 8.290 nan 0.000 0.491 368 V N 2.798 122.845 119.914 0.221 0.000 2.384 368 V HA 0.519 4.639 4.120 -0.001 0.000 0.287 368 V C 0.283 176.318 176.094 -0.100 0.000 1.020 368 V CA -0.573 61.757 62.300 0.051 0.000 0.850 368 V CB 0.838 32.760 31.823 0.166 0.000 0.987 368 V HN 0.728 nan 8.190 nan 0.000 0.436 369 I N 3.039 123.471 120.570 -0.229 0.000 2.750 369 I HA 0.763 4.933 4.170 -0.001 0.000 0.308 369 I C -0.802 175.116 176.117 -0.331 0.000 1.016 369 I CA -0.915 60.119 61.300 -0.442 0.000 1.098 369 I CB 2.158 39.746 38.000 -0.687 0.000 1.279 369 I HN 0.369 nan 8.210 nan 0.000 0.454 370 I N 3.083 123.421 120.570 -0.386 0.000 2.534 370 I HA 0.574 4.744 4.170 -0.001 0.000 0.288 370 I C -0.234 175.693 176.117 -0.317 0.000 1.077 370 I CA -0.798 60.235 61.300 -0.444 0.000 1.051 370 I CB 2.068 39.809 38.000 -0.431 0.000 1.234 370 I HN 0.781 nan 8.210 nan 0.000 0.425 371 A N 5.721 128.335 122.820 -0.345 0.000 2.274 371 A HA 0.609 4.928 4.320 -0.001 0.000 0.309 371 A C -1.438 176.091 177.584 -0.092 0.000 1.226 371 A CA -0.186 51.737 52.037 -0.191 0.000 0.853 371 A CB 0.443 19.293 19.000 -0.250 0.000 1.146 371 A HN 0.584 nan 8.150 nan 0.000 0.518 372 Y N 2.072 122.345 120.300 -0.044 0.000 2.326 372 Y HA 0.606 5.156 4.550 -0.001 0.000 0.329 372 Y C 0.080 176.062 175.900 0.136 0.000 0.973 372 Y CA -1.225 56.874 58.100 -0.002 0.000 1.162 372 Y CB 1.391 39.850 38.460 -0.001 0.000 1.147 372 Y HN 0.810 nan 8.280 nan 0.000 0.456 373 G N 6.161 115.063 108.800 0.170 0.000 2.519 373 G HA2 0.669 4.629 3.960 -0.001 0.000 0.307 373 G HA3 0.669 4.629 3.960 -0.001 0.000 0.307 373 G C -1.386 173.506 174.900 -0.014 0.000 1.266 373 G CA -0.993 44.139 45.100 0.053 0.000 0.970 373 G HN 0.822 nan 8.290 nan 0.000 0.481 374 I N -1.294 119.233 120.570 -0.072 0.000 3.002 374 I HA 0.899 5.069 4.170 -0.001 0.000 0.310 374 I C 0.888 177.045 176.117 0.067 0.000 1.087 374 I CA -0.390 60.900 61.300 -0.016 0.000 1.017 374 I CB 1.912 39.821 38.000 -0.151 0.000 1.226 374 I HN 1.310 nan 8.210 nan 0.000 0.443 375 G N 2.919 111.788 108.800 0.116 0.000 2.582 375 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.288 375 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.288 375 G C 0.298 175.315 174.900 0.196 0.000 1.247 375 G CA 0.833 46.042 45.100 0.183 0.000 0.972 375 G HN 0.838 nan 8.290 nan 0.000 0.557 376 D N 0.770 121.296 120.400 0.210 0.000 2.309 376 D HA 0.014 4.654 4.640 -0.001 0.000 0.212 376 D C 2.018 178.423 176.300 0.176 0.000 0.968 376 D CA 1.252 55.365 54.000 0.188 0.000 0.882 376 D CB -0.259 40.648 40.800 0.179 0.000 0.918 376 D HN 0.400 nan 8.370 nan 0.000 0.503 377 D N 0.283 120.774 120.400 0.152 0.000 2.117 377 D HA -0.097 4.543 4.640 -0.001 0.000 0.197 377 D C 2.009 178.479 176.300 0.283 0.000 0.987 377 D CA 1.160 55.250 54.000 0.150 0.000 0.829 377 D CB -0.155 40.716 40.800 0.118 0.000 0.961 377 D HN 0.161 nan 8.370 nan 0.000 0.460 378 A N 1.122 124.108 122.820 0.277 0.000 1.897 378 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 378 A C 1.932 179.725 177.584 0.349 0.000 1.181 378 A CA 1.082 53.331 52.037 0.354 0.000 0.620 378 A CB -0.392 18.766 19.000 0.263 0.000 0.821 378 A HN 0.102 nan 8.150 nan 0.000 0.443 379 N N -0.798 118.051 118.700 0.249 0.000 2.364 379 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 379 N C 1.284 176.882 175.510 0.145 0.000 1.022 379 N CA 1.104 54.265 53.050 0.184 0.000 0.883 379 N CB -0.619 37.958 38.487 0.151 0.000 0.965 379 N HN 0.533 nan 8.380 nan 0.000 0.438 380 F N 0.867 120.809 119.950 -0.013 0.000 2.115 380 F HA -0.189 4.338 4.527 -0.001 0.000 0.300 380 F C 1.493 177.134 175.800 -0.264 0.000 1.092 380 F CA 1.461 59.340 58.000 -0.201 0.000 1.245 380 F CB -0.364 38.392 39.000 -0.406 0.000 0.995 380 F HN -0.074 nan 8.300 nan 0.000 0.481 381 F N -0.337 119.665 119.950 0.087 0.000 2.789 381 F HA 0.034 4.560 4.527 -0.001 0.000 0.300 381 F C 2.351 178.126 175.800 -0.042 0.000 1.132 381 F CA 0.511 58.506 58.000 -0.007 0.000 1.404 381 F CB -0.701 38.343 39.000 0.072 0.000 1.114 381 F HN 0.033 nan 8.300 nan 0.000 0.584 382 Q N 0.798 120.666 119.800 0.114 0.000 2.084 382 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 382 Q C 2.214 178.238 176.000 0.039 0.000 0.978 382 Q CA 1.682 57.538 55.803 0.089 0.000 0.844 382 Q CB -0.115 28.666 28.738 0.071 0.000 0.898 382 Q HN 0.391 nan 8.270 nan 0.000 0.426 383 A N -0.256 122.555 122.820 -0.015 0.000 2.218 383 A HA 0.193 4.513 4.320 -0.001 0.000 0.209 383 A C 0.536 178.109 177.584 -0.020 0.000 1.168 383 A CA -0.097 51.925 52.037 -0.025 0.000 0.804 383 A CB 0.078 19.045 19.000 -0.056 0.000 0.834 383 A HN 0.270 nan 8.150 nan 0.000 0.482 384 L N 1.466 122.683 121.223 -0.011 0.000 2.350 384 L HA 0.286 4.625 4.340 -0.001 0.000 0.275 384 L C 0.033 176.939 176.870 0.061 0.000 1.099 384 L CA -0.989 53.856 54.840 0.009 0.000 0.808 384 L CB 0.915 42.978 42.059 0.007 0.000 1.149 384 L HN 0.395 nan 8.230 nan 0.000 0.442 385 D N 0.816 121.257 120.400 0.069 0.000 2.371 385 D HA -0.076 4.563 4.640 -0.001 0.000 0.242 385 D C 0.882 177.275 176.300 0.155 0.000 1.218 385 D CA -0.187 53.880 54.000 0.112 0.000 0.945 385 D CB 0.581 41.444 40.800 0.104 0.000 1.137 385 D HN 0.424 nan 8.370 nan 0.000 0.464 386 F N 0.330 120.305 119.950 0.042 0.000 2.065 386 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 386 F C 2.162 178.001 175.800 0.064 0.000 1.112 386 F CA 1.817 59.842 58.000 0.042 0.000 1.212 386 F CB 0.003 39.025 39.000 0.038 0.000 0.975 386 F HN 0.258 nan 8.300 nan 0.000 0.476 387 K N -0.272 120.325 120.400 0.328 0.000 2.147 387 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 387 K C 1.634 178.317 176.600 0.138 0.000 1.049 387 K CA 1.471 57.901 56.287 0.238 0.000 0.936 387 K CB -0.254 32.380 32.500 0.222 0.000 0.722 387 K HN 0.296 nan 8.250 nan 0.000 0.446 388 D N 0.448 120.917 120.400 0.115 0.000 2.149 388 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 388 D C 1.953 178.326 176.300 0.122 0.000 0.972 388 D CA 0.753 54.815 54.000 0.103 0.000 0.835 388 D CB -0.377 40.469 40.800 0.076 0.000 0.966 388 D HN 0.159 nan 8.370 nan 0.000 0.476 389 C N 1.259 120.618 119.300 0.097 0.000 2.413 389 C HA -0.094 4.365 4.460 -0.001 0.000 0.277 389 C C 2.939 177.917 174.990 -0.021 0.000 1.228 389 C CA 0.982 60.070 59.018 0.117 0.000 1.731 389 C CB -1.033 26.660 27.740 -0.079 0.000 2.042 389 C HN 0.374 nan 8.230 nan 0.000 0.468 390 A N 0.360 123.091 122.820 -0.149 0.000 1.908 390 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 390 A C 1.808 179.409 177.584 0.030 0.000 1.181 390 A CA 2.482 54.410 52.037 -0.182 0.000 0.627 390 A CB -0.858 18.090 19.000 -0.087 0.000 0.818 390 A HN 0.636 nan 8.150 nan 0.000 0.445 391 D N -0.341 120.167 120.400 0.180 0.000 2.123 391 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 391 D C 1.700 178.121 176.300 0.202 0.000 0.992 391 D CA 1.482 55.635 54.000 0.255 0.000 0.833 391 D CB -0.212 40.692 40.800 0.173 0.000 0.954 391 D HN 0.517 nan 8.370 nan 0.000 0.455 392 I N -0.433 120.244 120.570 0.178 0.000 2.179 392 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 392 I C 2.342 178.535 176.117 0.126 0.000 1.088 392 I CA 0.596 62.012 61.300 0.193 0.000 1.357 392 I CB -0.189 38.023 38.000 0.354 0.000 1.051 392 I HN 0.004 nan 8.210 nan 0.000 0.409 393 V N 0.408 120.341 119.914 0.032 0.000 2.407 393 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 393 V C 2.271 178.306 176.094 -0.098 0.000 1.055 393 V CA 1.800 64.038 62.300 -0.103 0.000 1.049 393 V CB -0.682 30.966 31.823 -0.290 0.000 0.662 393 V HN 0.214 nan 8.190 nan 0.000 0.455 394 F N 0.990 120.937 119.950 -0.006 0.000 2.134 394 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 394 F C 2.392 178.168 175.800 -0.040 0.000 1.097 394 F CA 1.486 59.469 58.000 -0.027 0.000 1.264 394 F CB -0.876 38.106 39.000 -0.030 0.000 1.001 394 F HN 0.203 nan 8.300 nan 0.000 0.479 395 N N 0.449 119.253 118.700 0.173 0.000 2.069 395 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 395 N C 1.483 176.996 175.510 0.004 0.000 1.031 395 N CA 1.691 54.782 53.050 0.068 0.000 0.852 395 N CB -0.666 37.860 38.487 0.065 0.000 1.018 395 N HN 0.227 nan 8.380 nan 0.000 0.423 396 D N 0.807 121.211 120.400 0.007 0.000 2.117 396 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 396 D C 2.220 178.477 176.300 -0.072 0.000 0.987 396 D CA 0.453 54.425 54.000 -0.048 0.000 0.829 396 D CB -0.435 40.356 40.800 -0.015 0.000 0.961 396 D HN 0.209 nan 8.370 nan 0.000 0.460 397 L N 0.397 121.628 121.223 0.013 0.000 2.042 397 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 397 L C 2.539 179.438 176.870 0.049 0.000 1.076 397 L CA 1.009 55.917 54.840 0.114 0.000 0.749 397 L CB -0.437 41.720 42.059 0.163 0.000 0.893 397 L HN 0.015 nan 8.230 nan 0.000 0.432 398 S N 0.060 115.745 115.700 -0.025 0.000 2.359 398 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 398 S C 1.965 176.460 174.600 -0.175 0.000 1.035 398 S CA 1.391 59.541 58.200 -0.084 0.000 1.018 398 S CB -0.189 62.967 63.200 -0.073 0.000 0.876 398 S HN 0.299 nan 8.310 nan 0.000 0.448 399 L N 0.545 121.596 121.223 -0.286 0.000 2.072 399 L HA -0.008 4.332 4.340 -0.001 0.000 0.205 399 L C 2.379 178.772 176.870 -0.795 0.000 1.079 399 L CA 1.125 55.622 54.840 -0.572 0.000 0.752 399 L CB -0.497 41.090 42.059 -0.787 0.000 0.906 399 L HN 0.331 nan 8.230 nan 0.000 0.436 400 I N -1.021 119.156 120.570 -0.655 0.000 2.226 400 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 400 I C 2.203 177.849 176.117 -0.785 0.000 1.100 400 I CA 1.236 62.159 61.300 -0.628 0.000 1.374 400 I CB -0.323 37.510 38.000 -0.278 0.000 1.057 400 I HN 0.324 nan 8.210 nan 0.000 0.413 401 H N 0.108 118.985 119.070 -0.322 0.000 2.551 401 H HA 0.133 4.688 4.556 -0.001 0.000 0.271 401 H C 0.370 175.572 175.328 -0.210 0.000 0.984 401 H CA 0.084 56.014 56.048 -0.197 0.000 1.164 401 H CB 0.368 30.254 29.762 0.206 0.000 1.437 401 H HN 0.337 nan 8.280 nan 0.000 0.550 402 Q N 0.839 120.520 119.800 -0.198 0.000 2.452 402 Q HA -0.169 4.171 4.340 -0.001 0.000 0.318 402 Q C -1.237 174.731 176.000 -0.054 0.000 1.386 402 Q CA 0.110 55.821 55.803 -0.153 0.000 0.872 402 Q CB -1.188 27.440 28.738 -0.184 0.000 1.151 402 Q HN 0.401 nan 8.270 nan 0.000 0.417 403 L N 0.304 121.500 121.223 -0.045 0.000 2.370 403 L HA 0.646 4.986 4.340 -0.001 0.000 0.266 403 L C -2.182 174.634 176.870 -0.091 0.000 1.002 403 L CA -2.505 52.310 54.840 -0.041 0.000 0.818 403 L CB 1.846 43.883 42.059 -0.037 0.000 1.325 403 L HN 0.004 nan 8.230 nan 0.000 0.418 404 P HA 0.010 nan 4.420 nan 0.000 0.264 404 P C 0.181 177.379 177.300 -0.170 0.000 1.193 404 P CA -0.044 62.984 63.100 -0.121 0.000 0.763 404 P CB 0.677 32.305 31.700 -0.120 0.000 0.810 405 K N 4.131 124.443 120.400 -0.147 0.000 2.089 405 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 405 K C 1.375 177.810 176.600 -0.275 0.000 1.048 405 K CA 1.759 57.944 56.287 -0.169 0.000 0.926 405 K CB -0.061 32.366 32.500 -0.121 0.000 0.714 405 K HN 0.286 nan 8.250 nan 0.000 0.448 406 K N 0.208 120.455 120.400 -0.254 0.000 2.152 406 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 406 K C 1.689 178.058 176.600 -0.386 0.000 1.048 406 K CA 1.662 57.775 56.287 -0.290 0.000 0.933 406 K CB -0.064 32.310 32.500 -0.210 0.000 0.721 406 K HN 0.260 nan 8.250 nan 0.000 0.447 407 D N 0.912 121.053 120.400 -0.432 0.000 2.097 407 D HA -0.093 4.546 4.640 -0.001 0.000 0.197 407 D C 1.868 177.506 176.300 -1.103 0.000 0.984 407 D CA 0.948 54.503 54.000 -0.742 0.000 0.826 407 D CB -0.175 40.278 40.800 -0.579 0.000 0.973 407 D HN 0.162 nan 8.370 nan 0.000 0.460 408 I N 0.751 120.923 120.570 -0.665 0.000 2.264 408 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 408 I C 2.149 178.134 176.117 -0.220 0.000 1.111 408 I CA 1.104 62.167 61.300 -0.395 0.000 1.382 408 I CB -0.349 37.536 38.000 -0.191 0.000 1.060 408 I HN -0.003 nan 8.210 nan 0.000 0.418 409 Q N -0.258 119.256 119.800 -0.477 0.000 2.364 409 Q HA -0.136 4.204 4.340 -0.001 0.000 0.207 409 Q C 2.313 178.165 176.000 -0.246 0.000 0.970 409 Q CA 1.255 56.709 55.803 -0.582 0.000 0.888 409 Q CB 0.007 28.286 28.738 -0.765 0.000 0.951 409 Q HN 0.393 nan 8.270 nan 0.000 0.469 410 S N -0.527 115.000 115.700 -0.290 0.000 2.404 410 S HA -0.027 4.443 4.470 -0.001 0.000 0.223 410 S C 1.425 176.066 174.600 0.067 0.000 1.040 410 S CA 0.291 58.400 58.200 -0.152 0.000 0.957 410 S CB 0.032 63.090 63.200 -0.237 0.000 0.826 410 S HN 0.273 nan 8.310 nan 0.000 0.491 411 F N 1.973 121.966 119.950 0.071 0.000 2.171 411 F HA 0.181 4.708 4.527 -0.001 0.000 0.300 411 F C 1.383 177.313 175.800 0.217 0.000 1.090 411 F CA -0.702 57.381 58.000 0.139 0.000 1.293 411 F CB -1.111 37.996 39.000 0.177 0.000 1.013 411 F HN 0.219 nan 8.300 nan 0.000 0.486 412 c N -1.454 117.412 118.600 0.443 0.000 2.889 412 c HA 0.673 5.243 4.570 -0.001 0.000 0.307 412 c C -0.703 173.675 174.090 0.480 0.000 1.251 412 c CA -1.108 55.475 56.329 0.423 0.000 1.593 412 c CB 1.224 44.013 42.510 0.466 0.000 2.104 412 c HN 0.365 nan 8.230 nan 0.000 0.476 413 Y N -0.107 120.350 120.300 0.262 0.000 2.553 413 Y HA 0.775 5.325 4.550 -0.001 0.000 0.347 413 Y C -3.076 172.944 175.900 0.200 0.000 1.019 413 Y CA -3.307 54.971 58.100 0.297 0.000 1.032 413 Y CB 0.755 39.341 38.460 0.209 0.000 1.284 413 Y HN 0.448 nan 8.280 nan 0.000 0.466 414 P HA 0.120 nan 4.420 nan 0.000 0.281 414 P C 0.032 177.463 177.300 0.217 0.000 1.286 414 P CA -0.020 63.089 63.100 0.014 0.000 0.772 414 P CB 1.604 33.297 31.700 -0.012 0.000 0.862 415 S N 2.924 118.593 115.700 -0.052 0.000 2.499 415 S HA 0.204 4.674 4.470 -0.001 0.000 0.225 415 S C 0.623 175.332 174.600 0.182 0.000 1.050 415 S CA 0.043 58.271 58.200 0.047 0.000 0.928 415 S CB 0.110 63.109 63.200 -0.335 0.000 0.803 415 S HN 0.400 nan 8.310 nan 0.000 0.506 416 V N 0.711 120.716 119.914 0.151 0.000 3.000 416 V HA 0.589 4.709 4.120 -0.001 0.000 0.300 416 V C -2.295 173.914 176.094 0.192 0.000 1.251 416 V CA -1.047 61.304 62.300 0.085 0.000 0.972 416 V CB 2.040 33.600 31.823 -0.440 0.000 1.065 416 V HN 0.449 nan 8.190 nan 0.000 0.431 417 I N 5.005 125.689 120.570 0.190 0.000 2.466 417 I HA 0.527 4.696 4.170 -0.001 0.000 0.289 417 I C -1.043 175.085 176.117 0.018 0.000 1.026 417 I CA -0.643 60.676 61.300 0.032 0.000 1.078 417 I CB 2.056 39.950 38.000 -0.177 0.000 1.249 417 I HN 0.672 nan 8.210 nan 0.000 0.429 418 Q N 6.475 126.269 119.800 -0.010 0.000 2.381 418 Q HA 0.346 4.686 4.340 -0.001 0.000 0.263 418 Q C -1.340 174.512 176.000 -0.247 0.000 1.030 418 Q CA -0.444 55.233 55.803 -0.209 0.000 0.772 418 Q CB 1.149 29.724 28.738 -0.271 0.000 1.232 418 Q HN 0.385 nan 8.270 nan 0.000 0.476 419 K N 3.781 124.045 120.400 -0.227 0.000 2.300 419 K HA 0.143 4.463 4.320 -0.001 0.000 0.264 419 K C -0.146 176.387 176.600 -0.112 0.000 1.083 419 K CA -0.220 56.012 56.287 -0.092 0.000 0.958 419 K CB 0.500 32.995 32.500 -0.009 0.000 1.318 419 K HN 0.709 nan 8.250 nan 0.000 0.448 420 W N 1.093 122.439 121.300 0.077 0.000 2.374 420 W HA -0.233 4.427 4.660 -0.001 0.000 0.288 420 W C 2.345 178.891 176.519 0.044 0.000 1.218 420 W CA 1.317 58.701 57.345 0.066 0.000 1.245 420 W CB -0.005 29.502 29.460 0.077 0.000 1.126 420 W HN 0.552 nan 8.180 nan 0.000 0.545 421 S N -0.035 115.809 115.700 0.241 0.000 2.469 421 S HA -0.114 4.355 4.470 -0.001 0.000 0.238 421 S C 1.402 176.049 174.600 0.077 0.000 0.998 421 S CA 0.932 59.217 58.200 0.141 0.000 0.957 421 S CB -0.634 62.639 63.200 0.123 0.000 0.764 421 S HN 0.347 nan 8.310 nan 0.000 0.514 422 L N 1.232 122.488 121.223 0.055 0.000 2.667 422 L HA 0.307 4.647 4.340 -0.001 0.000 0.232 422 L C 0.691 177.549 176.870 -0.020 0.000 1.138 422 L CA -0.142 54.702 54.840 0.006 0.000 0.921 422 L CB -0.188 41.867 42.059 -0.007 0.000 1.180 422 L HN 0.340 nan 8.230 nan 0.000 0.487 423 D N 2.393 122.805 120.400 0.021 0.000 2.371 423 D HA -0.036 4.604 4.640 -0.001 0.000 0.256 423 D C 1.038 177.328 176.300 -0.016 0.000 1.193 423 D CA -0.038 53.977 54.000 0.025 0.000 0.881 423 D CB 1.307 42.229 40.800 0.204 0.000 1.143 423 D HN 0.301 nan 8.370 nan 0.000 0.473 424 K N 3.110 123.417 120.400 -0.155 0.000 2.362 424 K HA -0.171 4.149 4.320 -0.001 0.000 0.200 424 K C 0.636 177.012 176.600 -0.374 0.000 1.046 424 K CA 1.068 57.171 56.287 -0.307 0.000 0.952 424 K CB -0.025 32.200 32.500 -0.459 0.000 0.753 424 K HN 0.433 nan 8.250 nan 0.000 0.466 425 Y N 0.655 120.993 120.300 0.063 0.000 2.464 425 Y HA 0.297 4.847 4.550 -0.001 0.000 0.288 425 Y C 2.688 178.622 175.900 0.056 0.000 1.133 425 Y CA 0.334 58.473 58.100 0.064 0.000 1.223 425 Y CB -0.255 38.255 38.460 0.082 0.000 1.187 425 Y HN 0.118 nan 8.280 nan 0.000 0.539 426 A N 0.168 123.123 122.820 0.224 0.000 1.897 426 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 426 A C 1.491 179.054 177.584 -0.035 0.000 1.181 426 A CA 1.714 53.826 52.037 0.124 0.000 0.620 426 A CB -0.679 18.446 19.000 0.207 0.000 0.821 426 A HN 0.490 nan 8.150 nan 0.000 0.443 427 M N -2.909 116.681 119.600 -0.016 0.000 2.856 427 M HA -0.195 4.285 4.480 -0.001 0.000 0.189 427 M C 0.381 176.572 176.300 -0.181 0.000 0.612 427 M CA 0.718 55.962 55.300 -0.092 0.000 0.673 427 M CB -2.269 30.263 32.600 -0.113 0.000 2.440 427 M HN 1.007 nan 8.290 nan 0.000 0.437 428 G N -1.740 106.977 108.800 -0.139 0.000 2.355 428 G HA2 0.514 4.474 3.960 -0.001 0.000 0.296 428 G HA3 0.514 4.474 3.960 -0.001 0.000 0.296 428 G C -0.010 174.941 174.900 0.086 0.000 1.507 428 G CA -0.314 44.706 45.100 -0.134 0.000 0.823 428 G HN 0.315 nan 8.290 nan 0.000 0.569 429 G N -0.832 108.102 108.800 0.223 0.000 2.658 429 G HA2 0.436 4.396 3.960 -0.001 0.000 0.217 429 G HA3 0.436 4.396 3.960 -0.001 0.000 0.217 429 G C 0.362 175.358 174.900 0.160 0.000 1.319 429 G CA 0.409 45.639 45.100 0.216 0.000 0.885 429 G HN 0.736 nan 8.290 nan 0.000 0.553 430 I N 0.884 121.548 120.570 0.156 0.000 2.466 430 I HA 0.237 4.407 4.170 -0.001 0.000 0.289 430 I C -0.466 175.560 176.117 -0.152 0.000 1.026 430 I CA -0.655 60.653 61.300 0.014 0.000 1.078 430 I CB 2.372 40.334 38.000 -0.064 0.000 1.249 430 I HN -0.014 nan 8.210 nan 0.000 0.429 431 T N 4.112 118.396 114.554 -0.449 0.000 2.849 431 T HA 0.053 4.403 4.350 -0.001 0.000 0.289 431 T C 0.054 174.453 174.700 -0.502 0.000 1.010 431 T CA 0.519 62.076 62.100 -0.905 0.000 1.161 431 T CB -0.189 68.123 68.868 -0.926 0.000 0.989 431 T HN 0.596 nan 8.240 nan 0.000 0.523 432 T N 4.840 119.205 114.554 -0.315 0.000 3.078 432 T HA 0.313 4.662 4.350 -0.001 0.000 0.328 432 T C -0.505 174.368 174.700 0.288 0.000 0.987 432 T CA -0.648 61.472 62.100 0.034 0.000 1.049 432 T CB 0.103 69.047 68.868 0.127 0.000 1.011 432 T HN 0.290 nan 8.240 nan 0.000 0.463 433 F N 3.888 123.835 119.950 -0.005 0.000 2.495 433 F HA 0.282 4.808 4.527 -0.001 0.000 0.365 433 F C 1.807 177.671 175.800 0.107 0.000 1.090 433 F CA -1.074 56.899 58.000 -0.044 0.000 1.235 433 F CB 0.172 38.904 39.000 -0.447 0.000 1.119 433 F HN 0.479 nan 8.300 nan 0.000 0.562 434 T N 2.029 116.751 114.554 0.281 0.000 2.754 434 T HA 0.357 4.707 4.350 -0.001 0.000 0.286 434 T C -2.630 172.196 174.700 0.210 0.000 0.997 434 T CA -2.050 60.177 62.100 0.213 0.000 0.982 434 T CB 0.692 69.643 68.868 0.139 0.000 1.027 434 T HN 0.171 nan 8.240 nan 0.000 0.529 435 P HA 0.067 nan 4.420 nan 0.000 0.265 435 P C -0.278 177.140 177.300 0.196 0.000 1.187 435 P CA 0.357 63.563 63.100 0.176 0.000 0.766 435 P CB -0.241 31.573 31.700 0.190 0.000 0.820 436 Y N -0.676 119.581 120.300 -0.072 0.000 4.897 436 Y HA -0.323 4.226 4.550 -0.001 0.000 0.263 436 Y C 1.847 177.479 175.900 -0.446 0.000 0.945 436 Y CA 1.410 59.302 58.100 -0.348 0.000 1.858 436 Y CB -2.293 35.858 38.460 -0.514 0.000 1.296 436 Y HN 0.455 nan 8.280 nan 0.000 0.490 437 Q N -0.687 119.003 119.800 -0.182 0.000 2.172 437 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 437 Q C 1.576 177.318 176.000 -0.430 0.000 0.964 437 Q CA 1.559 57.073 55.803 -0.481 0.000 0.855 437 Q CB -0.262 28.145 28.738 -0.551 0.000 0.918 437 Q HN 0.570 nan 8.270 nan 0.000 0.444 438 F N 1.819 121.820 119.950 0.084 0.000 2.102 438 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 438 F C 2.686 178.542 175.800 0.092 0.000 1.105 438 F CA 1.805 59.978 58.000 0.288 0.000 1.239 438 F CB -0.377 38.797 39.000 0.289 0.000 0.991 438 F HN 0.170 nan 8.300 nan 0.000 0.474 439 Q N -1.054 118.829 119.800 0.139 0.000 2.187 439 Q HA -0.147 4.193 4.340 -0.001 0.000 0.199 439 Q C 1.556 177.608 176.000 0.087 0.000 0.957 439 Q CA 1.467 57.313 55.803 0.072 0.000 0.857 439 Q CB -0.571 28.155 28.738 -0.020 0.000 0.929 439 Q HN 0.399 nan 8.270 nan 0.000 0.453 440 H N -0.816 118.153 119.070 -0.168 0.000 2.448 440 H HA 0.101 4.657 4.556 -0.001 0.000 0.292 440 H C 0.817 176.007 175.328 -0.231 0.000 1.035 440 H CA 0.604 56.446 56.048 -0.345 0.000 1.349 440 H CB 0.215 29.516 29.762 -0.768 0.000 1.425 440 H HN 0.281 nan 8.280 nan 0.000 0.539 441 F N -0.660 119.292 119.950 0.002 0.000 2.727 441 F HA 0.209 4.736 4.527 -0.001 0.000 0.302 441 F C 2.305 178.107 175.800 0.003 0.000 1.107 441 F CA -0.128 57.813 58.000 -0.097 0.000 1.277 441 F CB -0.179 38.631 39.000 -0.316 0.000 1.079 441 F HN -0.099 nan 8.300 nan 0.000 0.594 442 S N 0.519 116.380 115.700 0.267 0.000 2.353 442 S HA -0.200 4.270 4.470 -0.001 0.000 0.222 442 S C 1.603 176.335 174.600 0.220 0.000 1.035 442 S CA 1.956 60.346 58.200 0.316 0.000 1.025 442 S CB -0.254 63.161 63.200 0.359 0.000 0.902 442 S HN 0.291 nan 8.310 nan 0.000 0.440 443 D N 0.957 121.463 120.400 0.178 0.000 2.084 443 D HA -0.044 4.595 4.640 -0.001 0.000 0.194 443 D C -0.720 175.639 176.300 0.097 0.000 0.990 443 D CA 1.142 55.219 54.000 0.128 0.000 0.826 443 D CB -1.692 39.173 40.800 0.110 0.000 0.971 443 D HN 0.330 nan 8.370 nan 0.000 0.453 444 P HA -0.070 nan 4.420 nan 0.000 0.220 444 P C 1.771 179.058 177.300 -0.022 0.000 1.148 444 P CA 0.794 63.914 63.100 0.033 0.000 0.803 444 P CB -0.016 31.713 31.700 0.049 0.000 0.782 445 L N -0.364 120.888 121.223 0.049 0.000 2.109 445 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 445 L C 2.555 179.440 176.870 0.025 0.000 1.086 445 L CA 2.125 57.006 54.840 0.068 0.000 0.760 445 L CB -1.400 40.804 42.059 0.242 0.000 0.910 445 L HN 0.119 nan 8.230 nan 0.000 0.437 446 T N -2.675 111.918 114.554 0.065 0.000 3.067 446 T HA 0.215 4.564 4.350 -0.001 0.000 0.257 446 T C 0.970 175.732 174.700 0.103 0.000 1.105 446 T CA 0.236 62.384 62.100 0.080 0.000 1.104 446 T CB -0.186 68.740 68.868 0.097 0.000 0.925 446 T HN 0.178 nan 8.240 nan 0.000 0.498 447 A N 2.634 125.488 122.820 0.057 0.000 2.520 447 A HA 0.509 4.828 4.320 -0.001 0.000 0.245 447 A C 0.884 178.524 177.584 0.093 0.000 1.072 447 A CA -0.301 51.768 52.037 0.054 0.000 0.761 447 A CB -0.123 18.885 19.000 0.014 0.000 1.004 447 A HN 0.702 nan 8.150 nan 0.000 0.499 448 S N 1.897 117.622 115.700 0.041 0.000 2.614 448 S HA 0.452 4.922 4.470 -0.001 0.000 0.265 448 S C -0.146 174.421 174.600 -0.055 0.000 1.303 448 S CA -0.443 57.698 58.200 -0.098 0.000 1.000 448 S CB 0.986 63.794 63.200 -0.652 0.000 0.935 448 S HN 0.815 nan 8.310 nan 0.000 0.551 449 Q N 0.573 120.351 119.800 -0.037 0.000 2.397 449 Q HA 0.490 4.830 4.340 -0.001 0.000 0.260 449 Q C 0.672 176.650 176.000 -0.036 0.000 1.002 449 Q CA 0.096 55.894 55.803 -0.007 0.000 0.716 449 Q CB 0.404 29.173 28.738 0.051 0.000 1.258 449 Q HN 1.250 nan 8.270 nan 0.000 0.477 450 G N 3.553 112.328 108.800 -0.042 0.000 2.602 450 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.310 450 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.310 450 G C 0.401 175.295 174.900 -0.010 0.000 1.183 450 G CA 0.498 45.595 45.100 -0.005 0.000 0.979 450 G HN 0.684 nan 8.290 nan 0.000 0.545 451 R N 0.186 120.724 120.500 0.064 0.000 2.359 451 R HA 0.393 4.732 4.340 -0.001 0.000 0.231 451 R C 0.396 176.833 176.300 0.228 0.000 0.913 451 R CA 0.003 56.237 56.100 0.223 0.000 1.075 451 R CB 0.094 30.450 30.300 0.092 0.000 1.087 451 R HN 0.437 nan 8.270 nan 0.000 0.515 452 I N 1.077 121.647 120.570 0.001 0.000 2.339 452 I HA 0.246 4.416 4.170 -0.001 0.000 0.290 452 I C -0.615 175.327 176.117 -0.293 0.000 0.994 452 I CA -0.812 60.455 61.300 -0.056 0.000 1.191 452 I CB 0.753 38.739 38.000 -0.023 0.000 1.343 452 I HN -0.110 nan 8.210 nan 0.000 0.458 453 Y N 5.378 125.547 120.300 -0.217 0.000 2.567 453 Y HA 0.643 5.192 4.550 -0.001 0.000 0.333 453 Y C -0.487 175.129 175.900 -0.474 0.000 1.106 453 Y CA -0.845 57.163 58.100 -0.154 0.000 1.157 453 Y CB 1.443 39.867 38.460 -0.061 0.000 1.277 453 Y HN 0.270 nan 8.280 nan 0.000 0.490 454 F N 0.302 120.364 119.950 0.187 0.000 2.556 454 F HA 0.792 5.319 4.527 -0.001 0.000 0.314 454 F C -0.040 175.777 175.800 0.028 0.000 1.106 454 F CA -0.760 57.305 58.000 0.108 0.000 0.911 454 F CB 1.919 40.974 39.000 0.090 0.000 1.190 454 F HN 0.554 nan 8.300 nan 0.000 0.448 455 A N 1.302 124.207 122.820 0.142 0.000 2.552 455 A HA 1.007 5.326 4.320 -0.001 0.000 0.288 455 A C -0.342 177.204 177.584 -0.063 0.000 1.193 455 A CA -0.396 51.643 52.037 0.002 0.000 0.713 455 A CB 1.562 20.565 19.000 0.005 0.000 1.305 455 A HN 1.755 nan 8.150 nan 0.000 0.424 456 G N -1.078 107.665 108.800 -0.095 0.000 2.357 456 G HA2 0.237 4.197 3.960 -0.001 0.000 0.643 456 G HA3 0.237 4.197 3.960 -0.001 0.000 0.643 456 G C 0.319 175.173 174.900 -0.077 0.000 1.358 456 G CA 0.416 45.494 45.100 -0.037 0.000 0.986 456 G HN 1.152 nan 8.290 nan 0.000 0.620 457 E N -0.825 119.405 120.200 0.050 0.000 2.097 457 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 457 E C 2.092 178.745 176.600 0.089 0.000 1.000 457 E CA 2.548 58.994 56.400 0.077 0.000 0.804 457 E CB -0.285 29.471 29.700 0.092 0.000 0.740 457 E HN 0.808 nan 8.360 nan 0.000 0.454 458 Y N 0.078 120.411 120.300 0.055 0.000 2.497 458 Y HA -0.008 4.542 4.550 -0.001 0.000 0.292 458 Y C 2.172 178.168 175.900 0.161 0.000 1.137 458 Y CA 1.280 59.384 58.100 0.007 0.000 1.285 458 Y CB -0.850 37.645 38.460 0.058 0.000 0.991 458 Y HN 0.036 nan 8.280 nan 0.000 0.556 459 T N -1.944 112.352 114.554 -0.430 0.000 3.081 459 T HA 0.501 4.851 4.350 -0.001 0.000 0.250 459 T C 0.919 175.602 174.700 -0.028 0.000 1.100 459 T CA 0.049 62.014 62.100 -0.224 0.000 1.038 459 T CB -0.545 68.124 68.868 -0.332 0.000 0.962 459 T HN 0.469 nan 8.240 nan 0.000 0.516 460 A N 1.217 124.038 122.820 0.002 0.000 2.332 460 A HA 0.409 4.729 4.320 -0.001 0.000 0.258 460 A C 1.323 178.903 177.584 -0.006 0.000 1.087 460 A CA -0.503 51.534 52.037 -0.000 0.000 0.802 460 A CB 0.365 19.372 19.000 0.012 0.000 1.042 460 A HN 0.440 nan 8.150 nan 0.000 0.489 461 Q N -0.356 119.424 119.800 -0.033 0.000 2.297 461 Q HA 0.092 4.431 4.340 -0.001 0.000 0.204 461 Q C 0.519 176.424 176.000 -0.159 0.000 0.962 461 Q CA 1.153 56.931 55.803 -0.042 0.000 0.879 461 Q CB 0.013 28.743 28.738 -0.014 0.000 0.947 461 Q HN 0.787 nan 8.270 nan 0.000 0.462 462 A N 0.122 122.832 122.820 -0.184 0.000 2.386 462 A HA 0.553 4.873 4.320 -0.001 0.000 0.311 462 A C -1.568 175.916 177.584 -0.167 0.000 1.068 462 A CA -0.674 51.221 52.037 -0.235 0.000 0.743 462 A CB 0.687 19.640 19.000 -0.078 0.000 1.258 462 A HN 0.232 nan 8.150 nan 0.000 0.429 463 H N -0.097 118.966 119.070 -0.012 0.000 2.479 463 H HA 0.534 5.090 4.556 -0.001 0.000 0.335 463 H C 1.054 176.363 175.328 -0.032 0.000 1.142 463 H CA 0.213 56.228 56.048 -0.054 0.000 1.234 463 H CB 1.522 31.190 29.762 -0.157 0.000 1.503 463 H HN 1.406 nan 8.280 nan 0.000 0.510 464 G N 1.311 110.104 108.800 -0.011 0.000 2.132 464 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.228 464 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.228 464 G C -0.877 173.621 174.900 -0.670 0.000 1.000 464 G CA -0.270 44.643 45.100 -0.311 0.000 0.693 464 G HN 0.617 nan 8.290 nan 0.000 0.515 465 W N -1.147 120.195 121.300 0.069 0.000 3.042 465 W HA 0.636 5.296 4.660 -0.001 0.000 0.337 465 W C 1.238 177.751 176.519 -0.010 0.000 1.086 465 W CA -1.234 56.144 57.345 0.054 0.000 1.236 465 W CB 0.714 30.216 29.460 0.069 0.000 1.381 465 W HN -0.049 nan 8.180 nan 0.000 0.472 466 I N 0.998 121.716 120.570 0.248 0.000 2.194 466 I HA -0.352 3.818 4.170 -0.001 0.000 0.246 466 I C 2.025 178.192 176.117 0.083 0.000 1.093 466 I CA 2.006 63.384 61.300 0.130 0.000 1.355 466 I CB -0.230 37.847 38.000 0.128 0.000 1.046 466 I HN 0.585 nan 8.210 nan 0.000 0.413 467 D N 0.136 120.565 120.400 0.049 0.000 2.106 467 D HA -0.237 4.403 4.640 -0.001 0.000 0.191 467 D C 2.306 178.559 176.300 -0.079 0.000 0.997 467 D CA 1.833 55.778 54.000 -0.092 0.000 0.834 467 D CB 0.020 40.537 40.800 -0.471 0.000 0.956 467 D HN 0.116 nan 8.370 nan 0.000 0.448 468 S N -1.705 113.940 115.700 -0.092 0.000 2.383 468 S HA -0.120 4.350 4.470 -0.001 0.000 0.227 468 S C 1.931 176.511 174.600 -0.032 0.000 1.026 468 S CA 1.661 59.831 58.200 -0.051 0.000 0.981 468 S CB -0.463 62.722 63.200 -0.024 0.000 0.818 468 S HN 0.322 nan 8.310 nan 0.000 0.472 469 T N 2.427 116.982 114.554 0.002 0.000 2.737 469 T HA 0.028 4.377 4.350 -0.001 0.000 0.265 469 T C 1.702 176.381 174.700 -0.034 0.000 1.038 469 T CA 1.446 63.542 62.100 -0.007 0.000 1.144 469 T CB -0.375 68.504 68.868 0.018 0.000 0.866 469 T HN 0.367 nan 8.240 nan 0.000 0.434 470 I N 0.888 121.443 120.570 -0.024 0.000 2.151 470 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 470 I C 2.697 178.770 176.117 -0.074 0.000 1.080 470 I CA 1.463 62.743 61.300 -0.032 0.000 1.339 470 I CB -0.340 37.668 38.000 0.013 0.000 1.039 470 I HN 0.197 nan 8.210 nan 0.000 0.409 471 K N 0.726 121.055 120.400 -0.118 0.000 2.113 471 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 471 K C 2.316 178.695 176.600 -0.368 0.000 1.047 471 K CA 1.975 58.086 56.287 -0.294 0.000 0.928 471 K CB -0.082 32.255 32.500 -0.271 0.000 0.716 471 K HN 0.450 nan 8.250 nan 0.000 0.446 472 S N -0.675 114.902 115.700 -0.205 0.000 2.383 472 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 472 S C 2.119 176.645 174.600 -0.123 0.000 1.026 472 S CA 1.107 59.209 58.200 -0.162 0.000 0.981 472 S CB -0.519 62.620 63.200 -0.102 0.000 0.818 472 S HN 0.412 nan 8.310 nan 0.000 0.472 473 G N 2.173 110.917 108.800 -0.094 0.000 2.404 473 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.215 473 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.215 473 G C 1.489 176.363 174.900 -0.044 0.000 1.174 473 G CA 0.881 45.950 45.100 -0.052 0.000 0.780 473 G HN 0.510 nan 8.290 nan 0.000 0.537 474 L N 0.034 121.222 121.223 -0.059 0.000 2.042 474 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 474 L C 2.906 179.820 176.870 0.074 0.000 1.076 474 L CA 1.478 56.338 54.840 0.034 0.000 0.749 474 L CB -0.477 41.644 42.059 0.104 0.000 0.893 474 L HN 0.206 nan 8.230 nan 0.000 0.432 475 R N 0.646 121.043 120.500 -0.172 0.000 2.083 475 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 475 R C 2.377 178.716 176.300 0.066 0.000 1.137 475 R CA 1.642 57.744 56.100 0.003 0.000 0.951 475 R CB -0.291 29.901 30.300 -0.179 0.000 0.851 475 R HN 0.331 nan 8.270 nan 0.000 0.434 476 A N 0.740 123.563 122.820 0.003 0.000 1.908 476 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 476 A C 2.381 179.869 177.584 -0.161 0.000 1.181 476 A CA 1.796 53.817 52.037 -0.027 0.000 0.627 476 A CB -0.803 18.200 19.000 0.006 0.000 0.818 476 A HN 0.583 nan 8.150 nan 0.000 0.445 477 A N -0.426 122.337 122.820 -0.095 0.000 1.877 477 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 477 A C 2.247 179.757 177.584 -0.124 0.000 1.186 477 A CA 1.746 53.707 52.037 -0.126 0.000 0.620 477 A CB -0.529 18.453 19.000 -0.030 0.000 0.822 477 A HN 0.551 nan 8.150 nan 0.000 0.443 478 R N -0.368 120.131 120.500 -0.002 0.000 2.091 478 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 478 R C 1.460 177.718 176.300 -0.069 0.000 1.136 478 R CA 2.010 58.118 56.100 0.012 0.000 0.959 478 R CB -0.359 30.018 30.300 0.129 0.000 0.856 478 R HN 0.463 nan 8.270 nan 0.000 0.437 479 D N -0.354 119.991 120.400 -0.093 0.000 2.117 479 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 479 D C 1.916 177.982 176.300 -0.389 0.000 0.987 479 D CA 1.078 54.996 54.000 -0.137 0.000 0.829 479 D CB -0.165 40.633 40.800 -0.004 0.000 0.961 479 D HN 0.089 nan 8.370 nan 0.000 0.460 480 V N 1.174 120.682 119.914 -0.677 0.000 2.307 480 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 480 V C 2.234 177.966 176.094 -0.604 0.000 1.045 480 V CA 1.555 63.294 62.300 -0.935 0.000 1.024 480 V CB -0.525 30.732 31.823 -0.943 0.000 0.651 480 V HN 0.146 nan 8.190 nan 0.000 0.449 481 N N 0.289 118.770 118.700 -0.366 0.000 2.061 481 N HA -0.176 4.564 4.740 -0.001 0.000 0.193 481 N C 1.651 177.118 175.510 -0.072 0.000 1.030 481 N CA 1.772 54.740 53.050 -0.137 0.000 0.856 481 N CB -0.388 38.092 38.487 -0.012 0.000 1.023 481 N HN 0.435 nan 8.380 nan 0.000 0.424 482 L N -0.290 120.878 121.223 -0.092 0.000 2.083 482 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 482 L C 2.333 179.184 176.870 -0.032 0.000 1.083 482 L CA 1.300 56.115 54.840 -0.042 0.000 0.752 482 L CB -0.475 41.568 42.059 -0.027 0.000 0.899 482 L HN 0.192 nan 8.230 nan 0.000 0.433 483 A N -0.308 122.454 122.820 -0.097 0.000 1.969 483 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 483 A C 2.517 180.132 177.584 0.051 0.000 1.169 483 A CA 1.637 53.656 52.037 -0.030 0.000 0.635 483 A CB -0.585 18.354 19.000 -0.102 0.000 0.810 483 A HN 0.507 nan 8.150 nan 0.000 0.445 484 S N -0.169 115.531 115.700 0.000 0.000 2.423 484 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 484 S C 1.595 176.272 174.600 0.128 0.000 1.014 484 S CA 1.335 59.625 58.200 0.150 0.000 0.965 484 S CB -0.360 62.971 63.200 0.217 0.000 0.785 484 S HN 0.669 nan 8.310 nan 0.000 0.495 485 E N 1.475 121.722 120.200 0.079 0.000 2.112 485 E HA 0.003 4.352 4.350 -0.001 0.000 0.190 485 E C 1.054 177.689 176.600 0.058 0.000 0.979 485 E CA 0.225 56.661 56.400 0.059 0.000 0.814 485 E CB -0.286 29.436 29.700 0.037 0.000 0.762 485 E HN 0.665 nan 8.360 nan 0.000 0.460 486 N N 0.000 118.738 118.700 0.063 0.000 1.763 486 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 486 N CA 0.000 53.089 53.050 0.064 0.000 0.885 486 N CB 0.000 38.535 38.487 0.080 0.000 1.341 486 N HN 0.000 nan 8.380 nan 0.000 0.667