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 1nxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTKAKLTLN GDTAVELDVL KGTLGQDVID IRTLGSKGVF TFDPGFTSTA DATA SEQUENCE SCESKITFID GDEGILLHRG FPIDQLATDS NYLEVCYILL NGEKPTQEQY DATA SEQUENCE DEFKTTVTRH TMIHEQITRL FHAFRRDSHP MAVMCGITGA LAAFYHDSLD DATA SEQUENCE VNNPRHREIA AFRLLSKMPT MAAMCYKYSI GQPFVYPRND LSYAGNFLNM DATA SEQUENCE MFSTPCEPYE VNPILERAMD RILILHADHE QNASTSTVRT AGSSGANPFA DATA SEQUENCE CIAAGIASLW GPAHGGANEA ALKMLEEISS VKHIPEFFRR AKDKNDSFRL DATA SEQUENCE MGFGHRVYKN YDPRATVMRE TCHEVLKELG TKDDLLEVAM ELENIALNDP DATA SEQUENCE YFIEKKLYPN VDFYSGIILK AMGIPSSMFT VIAAMARTVG WIAHWSEMHS DATA SEQUENCE DGMKIARPRQ LYTGYEKRDF KSDIKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N -0.147 120.253 120.400 -0.001 0.000 2.201 2 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 2 D C 1.061 177.362 176.300 0.001 0.000 0.961 2 D CA 1.919 55.919 54.000 0.001 0.000 0.861 2 D CB 0.695 41.497 40.800 0.003 0.000 0.997 2 D HN 0.253 nan 8.370 nan 0.000 0.486 3 T N -0.228 114.328 114.554 0.002 0.000 3.393 3 T HA 0.189 4.538 4.350 -0.000 0.000 0.298 3 T C 0.424 175.126 174.700 0.003 0.000 1.004 3 T CA -0.355 61.747 62.100 0.003 0.000 0.956 3 T CB -0.159 68.712 68.868 0.005 0.000 1.182 3 T HN -0.075 nan 8.240 nan 0.000 0.497 4 K N 0.918 121.319 120.400 0.001 0.000 2.773 4 K HA 0.250 4.570 4.320 -0.000 0.000 0.222 4 K C 1.320 177.920 176.600 -0.001 0.000 0.985 4 K CA 0.304 56.591 56.287 -0.000 0.000 1.126 4 K CB 0.067 32.565 32.500 -0.004 0.000 0.919 4 K HN 0.415 nan 8.250 nan 0.000 0.487 5 A N 1.167 123.988 122.820 0.001 0.000 2.042 5 A HA 0.103 4.423 4.320 -0.000 0.000 0.204 5 A C 0.312 177.897 177.584 0.002 0.000 1.712 5 A CA 0.275 52.312 52.037 0.000 0.000 0.890 5 A CB 0.500 19.500 19.000 0.000 0.000 1.176 5 A HN 0.274 nan 8.150 nan 0.000 0.573 6 K N -1.395 119.007 120.400 0.004 0.000 2.507 6 K HA 0.683 5.003 4.320 -0.000 0.000 0.284 6 K C -1.479 175.125 176.600 0.007 0.000 1.038 6 K CA -0.687 55.603 56.287 0.005 0.000 0.903 6 K CB 1.242 33.745 32.500 0.005 0.000 1.531 6 K HN 0.760 nan 8.250 nan 0.000 0.430 7 L N -3.167 118.061 121.223 0.009 0.000 3.041 7 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 7 L C -1.446 175.430 176.870 0.011 0.000 1.051 7 L CA -0.391 54.455 54.840 0.010 0.000 0.957 7 L CB 1.323 43.389 42.059 0.012 0.000 1.538 7 L HN 0.960 nan 8.230 nan 0.000 0.393 8 T N -0.773 113.789 114.554 0.012 0.000 2.912 8 T HA 0.775 5.125 4.350 -0.000 0.000 0.299 8 T C -1.248 173.461 174.700 0.015 0.000 1.052 8 T CA -0.533 61.575 62.100 0.012 0.000 0.996 8 T CB 1.628 70.502 68.868 0.010 0.000 1.070 8 T HN 1.011 nan 8.240 nan 0.000 0.465 9 L N 2.216 123.449 121.223 0.017 0.000 2.325 9 L HA 0.807 5.147 4.340 -0.000 0.000 0.278 9 L C -0.671 176.207 176.870 0.014 0.000 1.023 9 L CA -0.471 54.381 54.840 0.019 0.000 0.811 9 L CB 1.601 43.675 42.059 0.025 0.000 1.249 9 L HN 0.954 nan 8.230 nan 0.000 0.431 10 N N 2.548 121.256 118.700 0.013 0.000 2.576 10 N HA 0.576 5.316 4.740 -0.000 0.000 0.269 10 N C 0.101 175.614 175.510 0.005 0.000 1.058 10 N CA 0.206 53.261 53.050 0.008 0.000 0.860 10 N CB 1.667 40.158 38.487 0.006 0.000 1.249 10 N HN 0.694 nan 8.380 nan 0.000 0.525 11 G N 1.688 110.490 108.800 0.002 0.000 2.789 11 G HA2 0.025 3.985 3.960 -0.000 0.000 0.207 11 G HA3 0.025 3.985 3.960 -0.000 0.000 0.207 11 G C 0.514 175.410 174.900 -0.007 0.000 1.153 11 G CA 0.318 45.416 45.100 -0.003 0.000 0.847 11 G HN 0.593 nan 8.290 nan 0.000 0.615 12 D N -1.191 119.204 120.400 -0.008 0.000 2.368 12 D HA 0.119 4.758 4.640 -0.000 0.000 0.305 12 D C 0.020 176.316 176.300 -0.007 0.000 1.143 12 D CA 0.751 54.745 54.000 -0.009 0.000 0.847 12 D CB 0.755 41.547 40.800 -0.013 0.000 1.357 12 D HN 0.353 nan 8.370 nan 0.000 0.526 13 T N -1.035 113.516 114.554 -0.005 0.000 3.032 13 T HA 0.740 5.090 4.350 -0.000 0.000 0.312 13 T C -0.286 174.414 174.700 0.000 0.000 1.078 13 T CA -0.629 61.469 62.100 -0.003 0.000 1.028 13 T CB 1.578 70.443 68.868 -0.005 0.000 1.091 13 T HN 0.153 nan 8.240 nan 0.000 0.457 14 A N 2.778 125.599 122.820 0.002 0.000 2.492 14 A HA 0.597 4.917 4.320 -0.000 0.000 0.254 14 A C 0.201 177.789 177.584 0.006 0.000 1.091 14 A CA -0.432 51.607 52.037 0.004 0.000 0.768 14 A CB -0.118 18.885 19.000 0.004 0.000 1.028 14 A HN 0.948 nan 8.150 nan 0.000 0.498 15 V N 3.063 122.983 119.914 0.009 0.000 2.417 15 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 15 V C 0.162 176.263 176.094 0.012 0.000 1.024 15 V CA -0.610 61.697 62.300 0.011 0.000 0.861 15 V CB 1.488 33.320 31.823 0.016 0.000 0.985 15 V HN 0.986 nan 8.190 nan 0.000 0.436 16 E N 5.129 125.335 120.200 0.010 0.000 2.070 16 E HA 0.337 4.687 4.350 -0.000 0.000 0.282 16 E C -1.097 175.510 176.600 0.011 0.000 1.104 16 E CA 0.185 56.590 56.400 0.009 0.000 0.876 16 E CB 0.221 29.925 29.700 0.007 0.000 1.055 16 E HN 0.587 nan 8.360 nan 0.000 0.401 17 L N 4.507 125.737 121.223 0.012 0.000 2.298 17 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 17 L C -0.303 176.574 176.870 0.011 0.000 1.013 17 L CA -1.134 53.714 54.840 0.014 0.000 0.824 17 L CB 1.435 43.505 42.059 0.018 0.000 1.221 17 L HN 0.418 nan 8.230 nan 0.000 0.418 18 D N 2.400 122.806 120.400 0.009 0.000 2.389 18 D HA 0.173 4.812 4.640 -0.000 0.000 0.247 18 D C -0.227 176.077 176.300 0.007 0.000 1.128 18 D CA 0.043 54.047 54.000 0.006 0.000 0.884 18 D CB 2.069 42.871 40.800 0.003 0.000 1.194 18 D HN 0.022 nan 8.370 nan 0.000 0.441 19 V N 3.885 123.802 119.914 0.006 0.000 2.383 19 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 19 V C 0.404 176.500 176.094 0.003 0.000 1.036 19 V CA -0.661 61.643 62.300 0.006 0.000 0.889 19 V CB 0.795 32.622 31.823 0.007 0.000 0.985 19 V HN 0.278 nan 8.190 nan 0.000 0.459 20 L N 6.283 127.508 121.223 0.003 0.000 2.357 20 L HA 0.645 4.984 4.340 -0.000 0.000 0.273 20 L C 0.193 177.064 176.870 0.001 0.000 1.080 20 L CA -0.742 54.098 54.840 0.000 0.000 0.803 20 L CB 1.142 43.201 42.059 0.000 0.000 1.174 20 L HN 0.562 nan 8.230 nan 0.000 0.443 21 K N 1.331 121.729 120.400 -0.003 0.000 2.259 21 K HA 0.726 5.046 4.320 -0.000 0.000 0.249 21 K C -0.405 176.189 176.600 -0.009 0.000 0.942 21 K CA -0.552 55.731 56.287 -0.006 0.000 0.816 21 K CB 2.103 34.596 32.500 -0.011 0.000 1.155 21 K HN 0.619 nan 8.250 nan 0.000 0.428 22 G N -0.405 108.389 108.800 -0.010 0.000 2.521 22 G HA2 0.334 4.294 3.960 -0.000 0.000 0.323 22 G HA3 0.334 4.294 3.960 -0.000 0.000 0.323 22 G C 0.616 175.486 174.900 -0.049 0.000 1.211 22 G CA -0.410 44.680 45.100 -0.016 0.000 0.979 22 G HN 0.674 nan 8.290 nan 0.000 0.490 23 T N -2.225 112.284 114.554 -0.074 0.000 3.067 23 T HA 0.303 4.653 4.350 -0.000 0.000 0.261 23 T C 0.674 175.257 174.700 -0.195 0.000 1.110 23 T CA 0.457 62.490 62.100 -0.112 0.000 1.113 23 T CB -0.262 68.542 68.868 -0.107 0.000 0.917 23 T HN 0.205 nan 8.240 nan 0.000 0.499 24 L N -0.231 120.835 121.223 -0.262 0.000 2.518 24 L HA 0.631 4.971 4.340 -0.000 0.000 0.257 24 L C 0.541 177.244 176.870 -0.279 0.000 0.980 24 L CA -0.511 54.022 54.840 -0.512 0.000 0.837 24 L CB 1.908 43.259 42.059 -1.180 0.000 1.410 24 L HN 0.440 nan 8.230 nan 0.000 0.410 25 G N 1.517 110.255 108.800 -0.103 0.000 2.681 25 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 25 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 25 G C -0.820 174.146 174.900 0.111 0.000 1.353 25 G CA -0.517 44.732 45.100 0.249 0.000 0.872 25 G HN 0.531 nan 8.290 nan 0.000 0.557 26 Q N 0.458 120.327 119.800 0.115 0.000 2.396 26 Q HA 0.533 4.873 4.340 -0.000 0.000 0.221 26 Q C 0.454 176.482 176.000 0.046 0.000 1.025 26 Q CA 0.080 55.922 55.803 0.064 0.000 0.946 26 Q CB 0.428 29.200 28.738 0.056 0.000 1.224 26 Q HN 0.631 nan 8.270 nan 0.000 0.539 27 D N -0.954 119.464 120.400 0.031 0.000 2.506 27 D HA 0.580 5.220 4.640 -0.000 0.000 0.272 27 D C -0.718 175.596 176.300 0.022 0.000 1.214 27 D CA -0.417 53.595 54.000 0.021 0.000 1.067 27 D CB 0.825 41.633 40.800 0.014 0.000 1.117 27 D HN 0.302 nan 8.370 nan 0.000 0.578 28 V N -3.090 116.834 119.914 0.017 0.000 3.188 28 V HA 0.601 4.721 4.120 -0.000 0.000 0.305 28 V C -0.893 175.209 176.094 0.014 0.000 1.232 28 V CA -0.989 61.321 62.300 0.016 0.000 1.043 28 V CB 1.815 33.646 31.823 0.013 0.000 1.068 28 V HN 0.402 nan 8.190 nan 0.000 0.439 29 I N 1.957 122.536 120.570 0.016 0.000 2.354 29 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 29 I C -0.446 175.679 176.117 0.014 0.000 1.007 29 I CA -0.242 61.067 61.300 0.016 0.000 1.167 29 I CB 1.387 39.399 38.000 0.021 0.000 1.320 29 I HN 0.715 nan 8.210 nan 0.000 0.458 30 D N 8.009 128.415 120.400 0.010 0.000 2.356 30 D HA 0.036 4.676 4.640 -0.000 0.000 0.272 30 D C 0.719 177.027 176.300 0.014 0.000 1.337 30 D CA 0.255 54.260 54.000 0.007 0.000 0.970 30 D CB 0.659 41.461 40.800 0.003 0.000 1.092 30 D HN 0.571 nan 8.370 nan 0.000 0.516 31 I N 0.697 121.277 120.570 0.016 0.000 3.877 31 I HA 0.270 4.440 4.170 -0.000 0.000 0.332 31 I C 0.924 177.059 176.117 0.030 0.000 1.525 31 I CA -0.656 60.662 61.300 0.030 0.000 1.146 31 I CB 0.237 38.263 38.000 0.042 0.000 1.137 31 I HN -0.059 nan 8.210 nan 0.000 0.424 32 R N 1.100 121.609 120.500 0.014 0.000 2.339 32 R HA 0.016 4.355 4.340 -0.000 0.000 0.199 32 R C 1.695 178.009 176.300 0.024 0.000 1.018 32 R CA 1.400 57.505 56.100 0.008 0.000 1.036 32 R CB -0.358 29.936 30.300 -0.009 0.000 0.899 32 R HN 0.665 nan 8.270 nan 0.000 0.473 33 T N -3.757 110.818 114.554 0.036 0.000 2.971 33 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 33 T C 1.634 176.373 174.700 0.066 0.000 1.022 33 T CA -0.258 61.868 62.100 0.043 0.000 0.980 33 T CB 0.105 68.990 68.868 0.029 0.000 1.044 33 T HN 0.035 nan 8.240 nan 0.000 0.501 34 L N 1.449 122.721 121.223 0.082 0.000 1.989 34 L HA 0.063 4.403 4.340 -0.000 0.000 0.211 34 L C 3.050 180.026 176.870 0.176 0.000 1.071 34 L CA 1.694 56.599 54.840 0.107 0.000 0.749 34 L CB -1.327 40.806 42.059 0.123 0.000 0.890 34 L HN 0.487 nan 8.230 nan 0.000 0.431 35 G N 0.528 109.484 108.800 0.261 0.000 2.719 35 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.219 35 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.219 35 G C 1.746 176.863 174.900 0.361 0.000 1.234 35 G CA 1.899 47.284 45.100 0.474 0.000 0.788 35 G HN 0.530 nan 8.290 nan 0.000 0.619 36 S N 0.595 116.405 115.700 0.183 0.000 2.365 36 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 36 S C 1.833 176.474 174.600 0.068 0.000 1.039 36 S CA 1.722 59.990 58.200 0.113 0.000 1.033 36 S CB -0.332 62.908 63.200 0.067 0.000 0.887 36 S HN 0.450 nan 8.310 nan 0.000 0.447 37 K N 1.718 122.151 120.400 0.055 0.000 2.878 37 K HA 0.198 4.518 4.320 -0.000 0.000 0.242 37 K C 0.962 177.548 176.600 -0.024 0.000 0.985 37 K CA 0.314 56.611 56.287 0.017 0.000 1.168 37 K CB -1.049 31.463 32.500 0.020 0.000 0.993 37 K HN 0.634 nan 8.250 nan 0.000 0.476 38 G N 0.788 109.555 108.800 -0.054 0.000 2.341 38 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 38 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 38 G C -0.119 174.602 174.900 -0.299 0.000 1.021 38 G CA 0.196 45.172 45.100 -0.207 0.000 0.905 38 G HN 0.212 nan 8.290 nan 0.000 0.508 39 V N 0.182 119.982 119.914 -0.190 0.000 2.525 39 V HA 0.687 4.807 4.120 -0.000 0.000 0.299 39 V C -0.118 176.108 176.094 0.220 0.000 1.034 39 V CA -0.820 61.430 62.300 -0.082 0.000 0.863 39 V CB 1.552 33.386 31.823 0.018 0.000 0.999 39 V HN 0.277 nan 8.190 nan 0.000 0.423 40 F N 2.345 122.326 119.950 0.052 0.000 2.520 40 F HA 0.606 5.133 4.527 -0.000 0.000 0.322 40 F C 0.869 176.725 175.800 0.093 0.000 1.103 40 F CA -0.991 57.051 58.000 0.071 0.000 0.926 40 F CB 2.703 41.753 39.000 0.084 0.000 1.154 40 F HN 0.558 nan 8.300 nan 0.000 0.453 41 T N -0.776 113.954 114.554 0.293 0.000 2.849 41 T HA 0.497 4.847 4.350 -0.000 0.000 0.276 41 T C -1.072 173.807 174.700 0.299 0.000 0.971 41 T CA -0.478 61.762 62.100 0.234 0.000 0.949 41 T CB 1.918 70.882 68.868 0.161 0.000 1.093 41 T HN 0.449 nan 8.240 nan 0.000 0.545 42 F N 1.181 121.184 119.950 0.088 0.000 2.659 42 F HA 0.492 5.019 4.527 -0.000 0.000 0.342 42 F C -1.331 174.493 175.800 0.040 0.000 1.168 42 F CA -0.799 57.240 58.000 0.065 0.000 1.003 42 F CB 1.469 40.502 39.000 0.054 0.000 1.267 42 F HN 0.662 nan 8.300 nan 0.000 0.463 43 D N 7.751 127.934 120.400 -0.362 0.000 2.621 43 D HA 0.354 4.993 4.640 -0.000 0.000 0.274 43 D C -2.886 173.113 176.300 -0.502 0.000 1.215 43 D CA -1.889 51.926 54.000 -0.308 0.000 0.810 43 D CB 1.153 41.931 40.800 -0.038 0.000 1.248 43 D HN 0.140 nan 8.370 nan 0.000 0.517 44 P HA 0.331 nan 4.420 nan 0.000 0.265 44 P C 0.885 177.875 177.300 -0.518 0.000 1.222 44 P CA 0.559 63.276 63.100 -0.639 0.000 0.767 44 P CB 1.095 32.482 31.700 -0.521 0.000 0.801 45 G N 2.669 111.031 108.800 -0.731 0.000 2.278 45 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.210 45 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.210 45 G C 0.614 175.315 174.900 -0.332 0.000 1.000 45 G CA -0.114 44.707 45.100 -0.465 0.000 0.635 45 G HN 0.471 nan 8.290 nan 0.000 0.495 46 F N 0.181 120.074 119.950 -0.094 0.000 3.034 46 F HA -0.276 4.251 4.527 -0.000 0.000 0.286 46 F C 1.791 177.558 175.800 -0.054 0.000 0.804 46 F CA 0.902 58.858 58.000 -0.073 0.000 1.161 46 F CB -2.194 36.767 39.000 -0.064 0.000 1.317 46 F HN 0.273 nan 8.300 nan 0.000 0.453 47 T N -1.918 112.670 114.554 0.057 0.000 2.929 47 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 47 T C 1.517 176.240 174.700 0.040 0.000 1.085 47 T CA 1.719 63.839 62.100 0.033 0.000 1.125 47 T CB -0.057 68.808 68.868 -0.006 0.000 0.874 47 T HN 0.398 nan 8.240 nan 0.000 0.494 48 S N 0.559 116.290 115.700 0.052 0.000 2.650 48 S HA 0.199 4.669 4.470 -0.000 0.000 0.240 48 S C 0.192 174.827 174.600 0.059 0.000 1.007 48 S CA -0.366 57.863 58.200 0.048 0.000 0.984 48 S CB 0.694 63.921 63.200 0.044 0.000 0.910 48 S HN 0.316 nan 8.310 nan 0.000 0.509 49 T N 2.468 117.070 114.554 0.080 0.000 2.812 49 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 49 T C -0.285 174.421 174.700 0.011 0.000 0.990 49 T CA -0.508 61.625 62.100 0.055 0.000 0.960 49 T CB 1.660 70.579 68.868 0.085 0.000 0.948 49 T HN 0.176 nan 8.240 nan 0.000 0.438 50 A N 2.174 124.987 122.820 -0.011 0.000 2.354 50 A HA 0.481 4.801 4.320 -0.000 0.000 0.281 50 A C 1.366 178.904 177.584 -0.076 0.000 1.174 50 A CA -0.502 51.519 52.037 -0.026 0.000 0.828 50 A CB 0.070 19.064 19.000 -0.010 0.000 1.099 50 A HN 0.930 nan 8.150 nan 0.000 0.516 51 S N 0.755 116.392 115.700 -0.105 0.000 2.562 51 S HA 0.202 4.672 4.470 -0.000 0.000 0.221 51 S C 0.671 175.203 174.600 -0.112 0.000 0.975 51 S CA 0.397 58.494 58.200 -0.171 0.000 0.918 51 S CB -1.529 61.540 63.200 -0.219 0.000 0.772 51 S HN 1.936 nan 8.310 nan 0.000 0.531 52 C N -1.092 118.171 119.300 -0.062 0.000 3.167 52 C HA 0.644 5.104 4.460 -0.000 0.000 0.348 52 C C -1.494 173.491 174.990 -0.009 0.000 1.394 52 C CA -1.145 57.850 59.018 -0.038 0.000 1.204 52 C CB 0.815 28.540 27.740 -0.025 0.000 1.467 52 C HN 0.446 nan 8.230 nan 0.000 0.446 53 E N 1.213 121.411 120.200 -0.003 0.000 2.151 53 E HA 0.655 5.005 4.350 -0.000 0.000 0.275 53 E C -0.803 175.814 176.600 0.028 0.000 0.936 53 E CA 0.171 56.578 56.400 0.010 0.000 0.777 53 E CB 1.706 31.405 29.700 -0.002 0.000 1.108 53 E HN 0.829 nan 8.360 nan 0.000 0.401 54 S N 3.102 118.831 115.700 0.049 0.000 2.595 54 S HA 0.457 4.926 4.470 -0.000 0.000 0.281 54 S C -0.301 174.331 174.600 0.053 0.000 1.117 54 S CA -0.593 57.646 58.200 0.065 0.000 0.873 54 S CB 1.306 64.585 63.200 0.132 0.000 1.108 54 S HN 0.596 nan 8.310 nan 0.000 0.477 55 K N 1.964 122.383 120.400 0.031 0.000 2.477 55 K HA 0.390 4.710 4.320 -0.000 0.000 0.208 55 K C 1.014 177.628 176.600 0.024 0.000 1.117 55 K CA 0.057 56.356 56.287 0.020 0.000 1.039 55 K CB 0.289 32.784 32.500 -0.008 0.000 0.937 55 K HN 0.490 nan 8.250 nan 0.000 0.570 56 I N 0.671 121.252 120.570 0.018 0.000 2.141 56 I HA -0.092 4.078 4.170 -0.000 0.000 0.236 56 I C 0.440 176.636 176.117 0.131 0.000 1.071 56 I CA 1.089 62.395 61.300 0.009 0.000 1.345 56 I CB 0.194 38.090 38.000 -0.173 0.000 1.066 56 I HN -0.077 nan 8.210 nan 0.000 0.406 57 T N 1.176 115.843 114.554 0.188 0.000 2.841 57 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 57 T C -1.101 173.705 174.700 0.178 0.000 0.991 57 T CA -0.280 61.959 62.100 0.231 0.000 0.966 57 T CB 1.815 70.864 68.868 0.302 0.000 0.962 57 T HN -0.003 nan 8.240 nan 0.000 0.438 58 F N 4.558 124.530 119.950 0.037 0.000 2.458 58 F HA 0.757 5.283 4.527 -0.000 0.000 0.336 58 F C -1.020 174.780 175.800 -0.000 0.000 1.114 58 F CA -0.980 57.026 58.000 0.010 0.000 0.987 58 F CB 0.578 39.575 39.000 -0.004 0.000 1.130 58 F HN 0.440 nan 8.300 nan 0.000 0.458 59 I N 4.659 124.544 120.570 -1.142 0.000 2.740 59 I HA 0.351 4.521 4.170 -0.000 0.000 0.303 59 I C -1.332 174.135 176.117 -1.084 0.000 1.044 59 I CA -0.792 60.026 61.300 -0.805 0.000 1.064 59 I CB 2.116 39.809 38.000 -0.511 0.000 1.249 59 I HN 0.483 nan 8.210 nan 0.000 0.433 60 D N 2.877 123.012 120.400 -0.441 0.000 2.527 60 D HA 0.229 4.869 4.640 -0.000 0.000 0.242 60 D C 0.702 176.990 176.300 -0.020 0.000 1.285 60 D CA -0.264 53.629 54.000 -0.178 0.000 0.886 60 D CB 1.175 42.031 40.800 0.092 0.000 1.402 60 D HN 0.674 nan 8.370 nan 0.000 0.528 61 G N 1.878 110.637 108.800 -0.069 0.000 2.514 61 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 61 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 61 G C 1.176 176.120 174.900 0.073 0.000 1.198 61 G CA 0.893 46.015 45.100 0.037 0.000 0.780 61 G HN 0.428 nan 8.290 nan 0.000 0.565 62 D N 0.400 120.823 120.400 0.039 0.000 2.191 62 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 62 D C 2.118 178.458 176.300 0.066 0.000 1.003 62 D CA 1.318 55.351 54.000 0.055 0.000 0.867 62 D CB -0.009 40.820 40.800 0.050 0.000 0.926 62 D HN 0.361 nan 8.370 nan 0.000 0.450 63 E N -1.754 118.484 120.200 0.063 0.000 2.526 63 E HA 0.327 4.677 4.350 -0.000 0.000 0.208 63 E C 0.837 177.457 176.600 0.033 0.000 0.997 63 E CA 0.375 56.824 56.400 0.082 0.000 0.961 63 E CB 0.836 30.593 29.700 0.095 0.000 1.030 63 E HN 0.153 nan 8.360 nan 0.000 0.483 64 G N 1.416 110.161 108.800 -0.091 0.000 2.246 64 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 64 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 64 G C -0.040 174.731 174.900 -0.215 0.000 1.055 64 G CA 0.096 44.948 45.100 -0.414 0.000 0.851 64 G HN 0.143 nan 8.290 nan 0.000 0.500 65 I N -0.166 120.398 120.570 -0.009 0.000 2.385 65 I HA 0.686 4.855 4.170 -0.000 0.000 0.294 65 I C 0.140 176.278 176.117 0.035 0.000 0.988 65 I CA -1.191 60.136 61.300 0.045 0.000 1.265 65 I CB 1.473 39.580 38.000 0.179 0.000 1.388 65 I HN 0.175 nan 8.210 nan 0.000 0.480 66 L N 7.955 129.183 121.223 0.008 0.000 2.528 66 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 66 L C -1.572 175.255 176.870 -0.071 0.000 0.961 66 L CA -0.130 54.692 54.840 -0.030 0.000 0.866 66 L CB 1.391 43.423 42.059 -0.046 0.000 1.248 66 L HN 0.393 nan 8.230 nan 0.000 0.404 67 L N 4.472 125.672 121.223 -0.038 0.000 2.365 67 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 67 L C -0.892 175.948 176.870 -0.050 0.000 1.000 67 L CA -0.885 53.947 54.840 -0.012 0.000 0.819 67 L CB 1.915 44.040 42.059 0.111 0.000 1.284 67 L HN 0.501 nan 8.230 nan 0.000 0.418 68 H N 5.075 124.237 119.070 0.154 0.000 2.673 68 H HA 0.363 4.918 4.556 -0.000 0.000 0.293 68 H C -0.311 175.106 175.328 0.148 0.000 1.065 68 H CA -0.581 55.552 56.048 0.142 0.000 1.236 68 H CB 1.104 30.952 29.762 0.143 0.000 1.389 68 H HN 0.442 nan 8.280 nan 0.000 0.481 69 R N 1.979 122.575 120.500 0.159 0.000 3.332 69 R HA -0.187 4.153 4.340 -0.000 0.000 0.263 69 R C 1.135 177.276 176.300 -0.265 0.000 1.053 69 R CA 0.796 56.893 56.100 -0.004 0.000 0.705 69 R CB -2.388 27.952 30.300 0.067 0.000 1.166 69 R HN 1.152 nan 8.270 nan 0.000 0.427 70 G N -1.324 107.375 108.800 -0.167 0.000 2.267 70 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.257 70 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.257 70 G C 0.232 174.987 174.900 -0.243 0.000 0.998 70 G CA 0.455 45.397 45.100 -0.263 0.000 0.620 70 G HN 0.354 nan 8.290 nan 0.000 0.529 71 F N 2.247 122.222 119.950 0.041 0.000 2.396 71 F HA 0.513 5.040 4.527 -0.000 0.000 0.343 71 F C -1.756 174.050 175.800 0.011 0.000 1.104 71 F CA -2.301 55.716 58.000 0.028 0.000 1.161 71 F CB 1.220 40.244 39.000 0.040 0.000 1.146 71 F HN -0.150 nan 8.300 nan 0.000 0.522 72 P HA 0.034 nan 4.420 nan 0.000 0.271 72 P C 0.758 178.094 177.300 0.060 0.000 1.216 72 P CA -0.090 63.061 63.100 0.085 0.000 0.771 72 P CB 0.822 32.564 31.700 0.069 0.000 0.864 73 I N 3.017 123.579 120.570 -0.014 0.000 2.315 73 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 73 I C 1.500 177.622 176.117 0.009 0.000 1.125 73 I CA 1.790 63.083 61.300 -0.013 0.000 1.392 73 I CB -0.518 37.437 38.000 -0.076 0.000 1.065 73 I HN 0.379 nan 8.210 nan 0.000 0.424 74 D N -0.126 120.272 120.400 -0.003 0.000 2.106 74 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 74 D C 2.052 178.350 176.300 -0.003 0.000 0.997 74 D CA 1.728 55.723 54.000 -0.007 0.000 0.834 74 D CB -0.131 40.663 40.800 -0.011 0.000 0.956 74 D HN 0.570 nan 8.370 nan 0.000 0.448 75 Q N 0.276 120.080 119.800 0.007 0.000 2.050 75 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 75 Q C 2.671 178.650 176.000 -0.034 0.000 0.980 75 Q CA 0.651 56.448 55.803 -0.011 0.000 0.840 75 Q CB -0.113 28.627 28.738 0.003 0.000 0.898 75 Q HN 0.323 nan 8.270 nan 0.000 0.424 76 L N 0.304 121.515 121.223 -0.020 0.000 2.043 76 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 76 L C 2.515 179.379 176.870 -0.011 0.000 1.075 76 L CA 1.181 56.001 54.840 -0.034 0.000 0.752 76 L CB -0.670 41.415 42.059 0.043 0.000 0.891 76 L HN 0.255 nan 8.230 nan 0.000 0.432 77 A N -0.041 122.786 122.820 0.012 0.000 1.898 77 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 77 A C 2.418 180.003 177.584 0.003 0.000 1.181 77 A CA 2.102 54.150 52.037 0.018 0.000 0.620 77 A CB -0.753 18.256 19.000 0.015 0.000 0.819 77 A HN 0.536 nan 8.150 nan 0.000 0.442 78 T N -2.671 111.876 114.554 -0.012 0.000 2.814 78 T HA -0.050 4.300 4.350 -0.000 0.000 0.254 78 T C 1.172 175.855 174.700 -0.028 0.000 1.037 78 T CA 1.285 63.375 62.100 -0.017 0.000 1.143 78 T CB -0.392 68.463 68.868 -0.021 0.000 0.866 78 T HN 0.263 nan 8.240 nan 0.000 0.431 79 D N 1.369 121.742 120.400 -0.046 0.000 2.355 79 D HA 0.273 4.913 4.640 -0.000 0.000 0.218 79 D C 0.788 177.035 176.300 -0.089 0.000 1.004 79 D CA 0.273 54.232 54.000 -0.068 0.000 0.880 79 D CB 0.331 41.081 40.800 -0.084 0.000 0.911 79 D HN 0.426 nan 8.370 nan 0.000 0.528 80 S N -0.094 115.560 115.700 -0.076 0.000 2.709 80 S HA 0.503 4.973 4.470 -0.000 0.000 0.302 80 S C -1.052 173.532 174.600 -0.027 0.000 1.127 80 S CA -0.875 57.274 58.200 -0.086 0.000 0.905 80 S CB 1.270 64.400 63.200 -0.118 0.000 1.151 80 S HN 0.152 nan 8.310 nan 0.000 0.510 81 N N 0.676 119.370 118.700 -0.009 0.000 2.381 81 N HA 0.226 4.966 4.740 -0.000 0.000 0.294 81 N C 0.222 175.787 175.510 0.092 0.000 1.216 81 N CA -0.649 52.441 53.050 0.067 0.000 0.803 81 N CB 0.203 38.749 38.487 0.099 0.000 1.372 81 N HN 0.655 nan 8.380 nan 0.000 0.500 82 Y N 0.552 120.840 120.300 -0.019 0.000 2.139 82 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 82 Y C 2.083 177.941 175.900 -0.070 0.000 1.179 82 Y CA 1.710 59.747 58.100 -0.104 0.000 1.161 82 Y CB -0.240 38.064 38.460 -0.259 0.000 0.970 82 Y HN 0.587 nan 8.280 nan 0.000 0.511 83 L N 0.631 121.861 121.223 0.012 0.000 2.083 83 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 83 L C 2.430 179.384 176.870 0.141 0.000 1.083 83 L CA 2.395 57.291 54.840 0.093 0.000 0.752 83 L CB -0.873 41.367 42.059 0.301 0.000 0.899 83 L HN 0.433 nan 8.230 nan 0.000 0.433 84 E N -1.205 119.116 120.200 0.202 0.000 2.106 84 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 84 E C 2.061 178.626 176.600 -0.059 0.000 0.984 84 E CA 1.290 57.763 56.400 0.121 0.000 0.806 84 E CB 0.025 29.708 29.700 -0.030 0.000 0.750 84 E HN 0.370 nan 8.360 nan 0.000 0.458 85 V N 0.571 120.406 119.914 -0.131 0.000 2.490 85 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 85 V C 2.428 178.366 176.094 -0.260 0.000 1.061 85 V CA 1.486 63.679 62.300 -0.178 0.000 1.064 85 V CB -0.463 31.252 31.823 -0.180 0.000 0.670 85 V HN 0.550 nan 8.190 nan 0.000 0.461 86 C N -1.106 117.981 119.300 -0.356 0.000 2.436 86 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 86 C C 2.603 177.405 174.990 -0.313 0.000 1.241 86 C CA 1.230 60.060 59.018 -0.313 0.000 1.721 86 C CB -0.931 26.715 27.740 -0.156 0.000 2.043 86 C HN 0.688 nan 8.230 nan 0.000 0.472 87 Y N 1.690 121.586 120.300 -0.672 0.000 2.097 87 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 87 Y C 2.218 177.889 175.900 -0.382 0.000 1.152 87 Y CA 1.592 59.156 58.100 -0.894 0.000 1.136 87 Y CB -0.599 37.282 38.460 -0.966 0.000 0.975 87 Y HN 0.286 nan 8.280 nan 0.000 0.498 88 I N -0.259 120.334 120.570 0.040 0.000 2.068 88 I HA -0.413 3.757 4.170 -0.000 0.000 0.238 88 I C 2.536 178.633 176.117 -0.034 0.000 1.046 88 I CA 1.933 63.287 61.300 0.091 0.000 1.306 88 I CB -0.773 37.285 38.000 0.096 0.000 1.023 88 I HN 0.292 nan 8.210 nan 0.000 0.399 89 L N 0.177 121.343 121.223 -0.096 0.000 2.021 89 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 89 L C 2.572 179.350 176.870 -0.154 0.000 1.074 89 L CA 1.606 56.371 54.840 -0.124 0.000 0.760 89 L CB -0.431 41.513 42.059 -0.191 0.000 0.889 89 L HN 0.309 nan 8.230 nan 0.000 0.433 90 L N -0.838 120.256 121.223 -0.216 0.000 2.093 90 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 90 L C 1.723 178.446 176.870 -0.245 0.000 1.085 90 L CA 1.343 56.049 54.840 -0.224 0.000 0.755 90 L CB -0.377 41.532 42.059 -0.250 0.000 0.904 90 L HN 0.361 nan 8.230 nan 0.000 0.435 91 N N -1.050 117.441 118.700 -0.348 0.000 2.322 91 N HA 0.114 4.854 4.740 -0.000 0.000 0.181 91 N C 1.157 176.599 175.510 -0.113 0.000 1.088 91 N CA 0.835 53.713 53.050 -0.286 0.000 0.885 91 N CB 0.949 39.109 38.487 -0.544 0.000 1.013 91 N HN 0.267 nan 8.380 nan 0.000 0.472 92 G N -0.562 108.199 108.800 -0.064 0.000 2.176 92 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 92 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 92 G C -0.232 174.717 174.900 0.081 0.000 0.979 92 G CA 0.072 45.175 45.100 0.004 0.000 0.641 92 G HN 0.238 nan 8.290 nan 0.000 0.530 93 E N -0.109 120.183 120.200 0.153 0.000 2.408 93 E HA 0.425 4.774 4.350 -0.000 0.000 0.275 93 E C 0.045 176.836 176.600 0.317 0.000 0.935 93 E CA -0.680 55.864 56.400 0.240 0.000 0.775 93 E CB 1.431 31.245 29.700 0.191 0.000 1.277 93 E HN 0.564 nan 8.360 nan 0.000 0.455 94 K N 0.762 121.305 120.400 0.239 0.000 2.202 94 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 94 K C -2.257 174.292 176.600 -0.086 0.000 1.010 94 K CA -1.269 55.050 56.287 0.053 0.000 0.940 94 K CB 0.220 32.693 32.500 -0.045 0.000 0.983 94 K HN 0.086 nan 8.250 nan 0.000 0.475 95 P HA 0.058 nan 4.420 nan 0.000 0.290 95 P C -0.709 176.429 177.300 -0.269 0.000 1.275 95 P CA -0.523 62.227 63.100 -0.583 0.000 0.841 95 P CB 1.366 32.454 31.700 -1.021 0.000 1.042 96 T N -1.189 113.253 114.554 -0.186 0.000 2.904 96 T HA 0.072 4.421 4.350 -0.000 0.000 0.290 96 T C 1.382 176.047 174.700 -0.059 0.000 1.018 96 T CA -0.232 61.814 62.100 -0.090 0.000 1.075 96 T CB 0.875 69.719 68.868 -0.040 0.000 0.986 96 T HN 0.310 nan 8.240 nan 0.000 0.523 97 Q N 0.597 120.376 119.800 -0.034 0.000 2.173 97 Q HA -0.232 4.107 4.340 -0.000 0.000 0.208 97 Q C 2.090 178.135 176.000 0.074 0.000 0.989 97 Q CA 2.410 58.226 55.803 0.021 0.000 0.872 97 Q CB -0.361 28.380 28.738 0.006 0.000 0.909 97 Q HN 0.944 nan 8.270 nan 0.000 0.420 98 E N -0.833 119.391 120.200 0.039 0.000 2.072 98 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 98 E C 1.988 178.626 176.600 0.062 0.000 0.985 98 E CA 1.121 57.551 56.400 0.050 0.000 0.801 98 E CB -0.007 29.714 29.700 0.036 0.000 0.750 98 E HN 0.522 nan 8.360 nan 0.000 0.452 99 Q N -0.802 119.018 119.800 0.034 0.000 2.119 99 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 99 Q C 1.857 177.887 176.000 0.050 0.000 0.972 99 Q CA 1.488 57.315 55.803 0.041 0.000 0.847 99 Q CB -0.187 28.506 28.738 -0.074 0.000 0.903 99 Q HN 0.426 nan 8.270 nan 0.000 0.433 100 Y N 1.796 122.018 120.300 -0.131 0.000 2.145 100 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 100 Y C 1.696 177.656 175.900 0.100 0.000 1.145 100 Y CA 1.636 59.703 58.100 -0.056 0.000 1.148 100 Y CB 0.083 38.481 38.460 -0.104 0.000 0.981 100 Y HN 0.101 nan 8.280 nan 0.000 0.507 101 D N 0.218 120.683 120.400 0.109 0.000 2.104 101 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 101 D C 1.986 178.284 176.300 -0.004 0.000 0.994 101 D CA 1.709 55.728 54.000 0.032 0.000 0.830 101 D CB -0.406 40.436 40.800 0.071 0.000 0.959 101 D HN 0.569 nan 8.370 nan 0.000 0.452 102 E N -0.594 119.637 120.200 0.052 0.000 2.077 102 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 102 E C 1.989 178.632 176.600 0.071 0.000 0.989 102 E CA 0.536 56.969 56.400 0.055 0.000 0.800 102 E CB -0.144 29.617 29.700 0.102 0.000 0.746 102 E HN 0.206 nan 8.360 nan 0.000 0.452 103 F N 1.546 121.506 119.950 0.016 0.000 2.146 103 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 103 F C 2.251 178.032 175.800 -0.032 0.000 1.096 103 F CA 1.660 59.724 58.000 0.107 0.000 1.275 103 F CB -0.047 39.115 39.000 0.270 0.000 1.008 103 F HN -0.159 nan 8.300 nan 0.000 0.480 104 K N -0.624 119.726 120.400 -0.083 0.000 2.148 104 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 104 K C 1.763 178.249 176.600 -0.190 0.000 1.050 104 K CA 1.778 57.942 56.287 -0.205 0.000 0.942 104 K CB -0.202 32.092 32.500 -0.344 0.000 0.724 104 K HN 0.256 nan 8.250 nan 0.000 0.446 105 T N 0.044 114.492 114.554 -0.177 0.000 2.896 105 T HA -0.061 4.288 4.350 -0.000 0.000 0.263 105 T C 1.657 176.186 174.700 -0.285 0.000 1.050 105 T CA 1.573 63.566 62.100 -0.178 0.000 1.140 105 T CB -0.200 68.591 68.868 -0.129 0.000 0.877 105 T HN 0.314 nan 8.240 nan 0.000 0.457 106 T N 2.173 116.486 114.554 -0.402 0.000 2.708 106 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 106 T C 2.220 176.533 174.700 -0.645 0.000 1.037 106 T CA 0.939 62.650 62.100 -0.649 0.000 1.146 106 T CB -0.645 67.592 68.868 -1.052 0.000 0.865 106 T HN 0.124 nan 8.240 nan 0.000 0.435 107 V N 1.845 121.437 119.914 -0.537 0.000 2.231 107 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 107 V C 2.824 178.825 176.094 -0.155 0.000 1.054 107 V CA 2.326 64.493 62.300 -0.221 0.000 1.015 107 V CB -1.375 30.364 31.823 -0.140 0.000 0.638 107 V HN 0.526 nan 8.190 nan 0.000 0.444 108 T N -0.707 113.750 114.554 -0.162 0.000 2.778 108 T HA -0.280 4.070 4.350 -0.000 0.000 0.269 108 T C 1.946 176.542 174.700 -0.174 0.000 1.050 108 T CA 1.773 63.801 62.100 -0.120 0.000 1.137 108 T CB -0.370 68.437 68.868 -0.100 0.000 0.860 108 T HN 0.402 nan 8.240 nan 0.000 0.468 109 R N 0.249 120.560 120.500 -0.316 0.000 2.316 109 R HA -0.055 4.285 4.340 -0.000 0.000 0.202 109 R C 0.619 176.591 176.300 -0.546 0.000 1.029 109 R CA 0.901 56.728 56.100 -0.456 0.000 1.018 109 R CB 0.069 29.991 30.300 -0.630 0.000 0.888 109 R HN 0.463 nan 8.270 nan 0.000 0.471 110 H N -1.180 117.832 119.070 -0.095 0.000 2.665 110 H HA 0.104 4.660 4.556 -0.000 0.000 0.248 110 H C 1.026 176.330 175.328 -0.040 0.000 1.175 110 H CA 0.431 56.441 56.048 -0.062 0.000 0.952 110 H CB 1.013 30.732 29.762 -0.070 0.000 1.883 110 H HN 0.235 nan 8.280 nan 0.000 0.623 111 T N -2.697 111.884 114.554 0.044 0.000 2.812 111 T HA -0.012 4.338 4.350 -0.000 0.000 0.264 111 T C 1.225 175.944 174.700 0.032 0.000 1.042 111 T CA 0.149 62.264 62.100 0.025 0.000 1.140 111 T CB 0.453 69.319 68.868 -0.002 0.000 0.870 111 T HN 0.137 nan 8.240 nan 0.000 0.445 112 M N 2.947 122.583 119.600 0.061 0.000 2.268 112 M HA 0.326 4.806 4.480 -0.000 0.000 0.349 112 M C -0.102 176.255 176.300 0.094 0.000 1.485 112 M CA -0.429 54.925 55.300 0.091 0.000 1.094 112 M CB 0.250 32.926 32.600 0.126 0.000 1.843 112 M HN 0.466 nan 8.290 nan 0.000 0.460 113 I N 2.738 123.342 120.570 0.057 0.000 2.532 113 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 113 I C 0.421 176.608 176.117 0.117 0.000 1.014 113 I CA -0.736 60.624 61.300 0.101 0.000 1.340 113 I CB 0.683 38.688 38.000 0.007 0.000 1.422 113 I HN 0.585 nan 8.210 nan 0.000 0.528 114 H N 5.368 124.471 119.070 0.055 0.000 3.115 114 H HA -0.027 4.529 4.556 -0.000 0.000 0.324 114 H C 0.641 175.935 175.328 -0.058 0.000 1.007 114 H CA 0.723 56.754 56.048 -0.028 0.000 1.385 114 H CB 1.035 30.694 29.762 -0.172 0.000 1.351 114 H HN 0.773 nan 8.280 nan 0.000 0.592 115 E N 3.745 123.883 120.200 -0.103 0.000 2.153 115 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 115 E C 1.845 178.548 176.600 0.171 0.000 0.988 115 E CA 0.944 57.367 56.400 0.039 0.000 0.811 115 E CB 0.059 29.756 29.700 -0.006 0.000 0.746 115 E HN 0.641 nan 8.360 nan 0.000 0.466 116 Q N 0.920 120.972 119.800 0.421 0.000 2.124 116 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 116 Q C 2.096 178.120 176.000 0.040 0.000 0.977 116 Q CA 1.098 57.091 55.803 0.316 0.000 0.850 116 Q CB -0.285 28.734 28.738 0.467 0.000 0.901 116 Q HN 0.313 nan 8.270 nan 0.000 0.429 117 I N -0.285 120.086 120.570 -0.333 0.000 2.208 117 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 117 I C 1.770 177.781 176.117 -0.176 0.000 1.097 117 I CA 1.601 62.486 61.300 -0.693 0.000 1.363 117 I CB -0.581 36.963 38.000 -0.760 0.000 1.051 117 I HN 0.175 nan 8.210 nan 0.000 0.413 118 T N 0.058 114.602 114.554 -0.016 0.000 3.025 118 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 118 T C 1.842 176.658 174.700 0.193 0.000 1.126 118 T CA 1.005 63.173 62.100 0.115 0.000 1.105 118 T CB -0.372 68.541 68.868 0.074 0.000 0.884 118 T HN 0.283 nan 8.240 nan 0.000 0.522 119 R N 0.300 120.901 120.500 0.168 0.000 2.297 119 R HA 0.271 4.611 4.340 -0.000 0.000 0.197 119 R C 1.713 178.111 176.300 0.163 0.000 0.943 119 R CA 0.307 56.552 56.100 0.241 0.000 1.038 119 R CB -0.250 30.183 30.300 0.221 0.000 0.957 119 R HN 0.354 nan 8.270 nan 0.000 0.484 120 L N -0.744 120.522 121.223 0.072 0.000 2.270 120 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 120 L C 1.302 178.197 176.870 0.042 0.000 1.104 120 L CA 0.465 55.319 54.840 0.023 0.000 0.804 120 L CB -0.242 41.795 42.059 -0.036 0.000 0.937 120 L HN 0.154 nan 8.230 nan 0.000 0.450 121 F N -0.012 119.876 119.950 -0.103 0.000 2.171 121 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 121 F C 2.549 178.101 175.800 -0.414 0.000 1.090 121 F CA 1.281 59.084 58.000 -0.329 0.000 1.293 121 F CB -0.297 38.428 39.000 -0.459 0.000 1.013 121 F HN 0.176 nan 8.300 nan 0.000 0.486 122 H N -1.252 117.960 119.070 0.236 0.000 2.556 122 H HA 0.252 4.808 4.556 -0.000 0.000 0.268 122 H C 1.913 177.350 175.328 0.180 0.000 0.996 122 H CA 0.800 57.008 56.048 0.267 0.000 1.157 122 H CB -0.286 29.612 29.762 0.227 0.000 1.355 122 H HN 0.287 nan 8.280 nan 0.000 0.597 123 A N 0.336 123.245 122.820 0.148 0.000 2.063 123 A HA 0.132 4.451 4.320 -0.000 0.000 0.211 123 A C 0.521 178.061 177.584 -0.074 0.000 1.177 123 A CA -0.245 51.788 52.037 -0.007 0.000 0.759 123 A CB -0.082 18.826 19.000 -0.153 0.000 0.857 123 A HN 0.042 nan 8.150 nan 0.000 0.468 124 F N 1.330 121.277 119.950 -0.006 0.000 2.471 124 F HA 0.346 4.873 4.527 -0.000 0.000 0.353 124 F C 1.117 177.022 175.800 0.175 0.000 1.113 124 F CA -0.252 57.761 58.000 0.021 0.000 1.262 124 F CB 0.618 39.567 39.000 -0.085 0.000 1.146 124 F HN 0.066 nan 8.300 nan 0.000 0.578 125 R N 2.475 123.175 120.500 0.332 0.000 2.643 125 R HA 0.112 4.451 4.340 -0.000 0.000 0.270 125 R C 1.233 177.760 176.300 0.378 0.000 1.061 125 R CA -0.642 55.627 56.100 0.281 0.000 1.107 125 R CB 0.515 30.923 30.300 0.180 0.000 0.999 125 R HN 0.555 nan 8.270 nan 0.000 0.460 126 R N 2.117 122.772 120.500 0.258 0.000 2.105 126 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 126 R C 1.315 177.683 176.300 0.113 0.000 1.135 126 R CA 1.825 57.983 56.100 0.097 0.000 0.967 126 R CB -0.633 29.601 30.300 -0.110 0.000 0.861 126 R HN 0.804 nan 8.270 nan 0.000 0.442 127 D N 0.638 121.102 120.400 0.108 0.000 2.263 127 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 127 D C -0.079 176.300 176.300 0.132 0.000 0.971 127 D CA 0.198 54.252 54.000 0.090 0.000 0.867 127 D CB -0.321 40.525 40.800 0.076 0.000 0.929 127 D HN -0.115 nan 8.370 nan 0.000 0.492 128 S N 0.337 116.154 115.700 0.194 0.000 2.599 128 S HA -0.138 4.332 4.470 -0.000 0.000 0.303 128 S C 0.240 174.961 174.600 0.203 0.000 1.267 128 S CA -0.149 58.177 58.200 0.210 0.000 1.055 128 S CB -0.116 63.223 63.200 0.232 0.000 0.790 128 S HN 0.457 nan 8.310 nan 0.000 0.500 129 H N 5.294 124.420 119.070 0.094 0.000 2.975 129 H HA 0.074 4.630 4.556 -0.000 0.000 0.303 129 H C -1.124 174.177 175.328 -0.045 0.000 1.023 129 H CA -1.781 54.299 56.048 0.054 0.000 1.473 129 H CB 0.739 30.583 29.762 0.136 0.000 1.498 129 H HN 0.353 nan 8.280 nan 0.000 0.549 130 P HA -0.297 nan 4.420 nan 0.000 0.218 130 P C 1.389 178.622 177.300 -0.112 0.000 1.152 130 P CA 1.260 64.425 63.100 0.109 0.000 0.857 130 P CB 0.131 31.911 31.700 0.134 0.000 0.787 131 M N -0.287 119.126 119.600 -0.312 0.000 2.460 131 M HA 0.067 4.547 4.480 -0.000 0.000 0.263 131 M C 1.883 177.654 176.300 -0.882 0.000 1.071 131 M CA 1.176 55.940 55.300 -0.895 0.000 1.096 131 M CB -1.130 30.436 32.600 -1.724 0.000 1.408 131 M HN -0.083 nan 8.290 nan 0.000 0.463 132 A N -1.591 120.916 122.820 -0.521 0.000 2.081 132 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 132 A C 1.977 179.418 177.584 -0.239 0.000 1.158 132 A CA 0.943 52.886 52.037 -0.157 0.000 0.724 132 A CB -0.510 18.548 19.000 0.096 0.000 0.826 132 A HN 0.303 nan 8.150 nan 0.000 0.463 133 V N -0.438 119.238 119.914 -0.396 0.000 2.591 133 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 133 V C 2.469 178.180 176.094 -0.639 0.000 1.053 133 V CA 1.931 63.751 62.300 -0.800 0.000 1.068 133 V CB -0.516 30.901 31.823 -0.677 0.000 0.689 133 V HN 0.703 nan 8.190 nan 0.000 0.462 134 M N -0.417 118.947 119.600 -0.394 0.000 2.132 134 M HA -0.184 4.295 4.480 -0.000 0.000 0.263 134 M C 2.143 178.308 176.300 -0.224 0.000 1.065 134 M CA 2.086 57.216 55.300 -0.283 0.000 1.122 134 M CB -0.338 32.130 32.600 -0.221 0.000 1.365 134 M HN 0.420 nan 8.290 nan 0.000 0.411 135 C N 0.198 119.381 119.300 -0.194 0.000 2.450 135 C HA 0.053 4.513 4.460 -0.000 0.000 0.279 135 C C 2.728 177.684 174.990 -0.057 0.000 1.335 135 C CA 0.616 59.589 59.018 -0.076 0.000 1.749 135 C CB -1.984 25.767 27.740 0.018 0.000 1.963 135 C HN 0.797 nan 8.230 nan 0.000 0.501 136 G N 1.021 109.755 108.800 -0.110 0.000 2.404 136 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 136 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 136 G C 1.412 176.301 174.900 -0.018 0.000 1.174 136 G CA 0.724 45.848 45.100 0.040 0.000 0.780 136 G HN 0.369 nan 8.290 nan 0.000 0.537 137 I N 1.507 121.911 120.570 -0.277 0.000 2.202 137 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 137 I C 2.890 178.906 176.117 -0.168 0.000 1.091 137 I CA 1.465 62.586 61.300 -0.297 0.000 1.368 137 I CB -1.590 36.074 38.000 -0.560 0.000 1.058 137 I HN 0.117 nan 8.210 nan 0.000 0.410 138 T N 0.798 115.269 114.554 -0.139 0.000 2.833 138 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 138 T C 1.780 176.469 174.700 -0.019 0.000 1.054 138 T CA 1.347 63.398 62.100 -0.082 0.000 1.135 138 T CB -0.591 68.251 68.868 -0.044 0.000 0.869 138 T HN 0.530 nan 8.240 nan 0.000 0.466 139 G N 0.179 108.981 108.800 0.003 0.000 2.920 139 G HA2 0.298 4.258 3.960 -0.000 0.000 0.208 139 G HA3 0.298 4.258 3.960 -0.000 0.000 0.208 139 G C 1.214 176.158 174.900 0.073 0.000 1.159 139 G CA 0.488 45.616 45.100 0.047 0.000 0.784 139 G HN 0.566 nan 8.290 nan 0.000 0.535 140 A N -0.208 122.653 122.820 0.069 0.000 2.390 140 A HA 0.479 4.798 4.320 -0.000 0.000 0.232 140 A C 2.011 179.730 177.584 0.226 0.000 1.233 140 A CA -0.222 51.901 52.037 0.143 0.000 0.907 140 A CB 0.045 19.143 19.000 0.164 0.000 0.967 140 A HN 0.262 nan 8.150 nan 0.000 0.512 141 L N -0.480 120.795 121.223 0.087 0.000 2.046 141 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 141 L C 3.035 180.015 176.870 0.184 0.000 1.077 141 L CA 1.312 56.163 54.840 0.018 0.000 0.747 141 L CB -0.546 41.246 42.059 -0.444 0.000 0.896 141 L HN 0.439 nan 8.230 nan 0.000 0.432 142 A N 0.136 123.139 122.820 0.305 0.000 1.997 142 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 142 A C 2.479 180.197 177.584 0.224 0.000 1.172 142 A CA 1.913 54.197 52.037 0.412 0.000 0.645 142 A CB -0.640 18.545 19.000 0.309 0.000 0.813 142 A HN 0.458 nan 8.150 nan 0.000 0.454 143 A N -1.609 121.278 122.820 0.111 0.000 1.969 143 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 143 A C 1.831 179.240 177.584 -0.291 0.000 1.169 143 A CA 1.377 53.347 52.037 -0.112 0.000 0.635 143 A CB -0.513 18.320 19.000 -0.280 0.000 0.810 143 A HN 0.491 nan 8.150 nan 0.000 0.445 144 F N -2.566 117.277 119.950 -0.178 0.000 2.317 144 F HA 0.153 4.680 4.527 -0.000 0.000 0.290 144 F C 0.519 175.900 175.800 -0.699 0.000 1.075 144 F CA 0.387 58.099 58.000 -0.481 0.000 1.380 144 F CB -0.179 38.393 39.000 -0.714 0.000 1.093 144 F HN 0.143 nan 8.300 nan 0.000 0.524 145 Y N 0.792 121.066 120.300 -0.043 0.000 2.849 145 Y HA 0.166 4.716 4.550 -0.000 0.000 0.356 145 Y C 1.130 177.023 175.900 -0.011 0.000 1.236 145 Y CA -1.150 56.902 58.100 -0.080 0.000 1.508 145 Y CB -1.323 37.216 38.460 0.132 0.000 1.619 145 Y HN 0.161 nan 8.280 nan 0.000 0.513 146 H N -2.183 117.002 119.070 0.192 0.000 2.546 146 H HA -0.053 4.503 4.556 -0.000 0.000 0.277 146 H C 0.988 176.384 175.328 0.114 0.000 1.004 146 H CA 1.005 57.131 56.048 0.129 0.000 1.231 146 H CB -0.136 29.649 29.762 0.039 0.000 1.382 146 H HN 0.416 nan 8.280 nan 0.000 0.580 147 D N 0.670 121.165 120.400 0.159 0.000 2.333 147 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 147 D C 0.673 176.955 176.300 -0.029 0.000 0.984 147 D CA 0.763 54.841 54.000 0.130 0.000 0.873 147 D CB -0.346 40.508 40.800 0.089 0.000 0.935 147 D HN 0.475 nan 8.370 nan 0.000 0.521 148 S N 0.276 115.962 115.700 -0.022 0.000 2.560 148 S HA 0.372 4.842 4.470 -0.000 0.000 0.227 148 S C 0.837 175.430 174.600 -0.013 0.000 1.280 148 S CA -0.723 57.395 58.200 -0.136 0.000 1.260 148 S CB -0.561 62.553 63.200 -0.143 0.000 1.002 148 S HN 0.195 nan 8.310 nan 0.000 0.509 149 L N -0.134 121.189 121.223 0.166 0.000 2.858 149 L HA 0.379 4.719 4.340 -0.000 0.000 0.251 149 L C 0.315 177.286 176.870 0.169 0.000 1.149 149 L CA -0.160 54.750 54.840 0.116 0.000 0.955 149 L CB 0.069 42.194 42.059 0.111 0.000 1.289 149 L HN 0.305 nan 8.230 nan 0.000 0.542 150 D N 1.435 121.994 120.400 0.266 0.000 2.517 150 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 150 D C 1.479 177.792 176.300 0.022 0.000 1.158 150 D CA -0.099 53.907 54.000 0.010 0.000 0.992 150 D CB 0.978 41.555 40.800 -0.372 0.000 1.058 150 D HN 0.074 nan 8.370 nan 0.000 0.516 151 V N 1.803 121.783 119.914 0.110 0.000 2.688 151 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 151 V C 1.662 177.755 176.094 -0.002 0.000 1.084 151 V CA 1.702 64.076 62.300 0.123 0.000 1.103 151 V CB -0.699 31.326 31.823 0.337 0.000 0.688 151 V HN 0.578 nan 8.190 nan 0.000 0.480 152 N N 1.137 119.853 118.700 0.027 0.000 2.422 152 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 152 N C 0.642 176.122 175.510 -0.050 0.000 1.080 152 N CA 0.138 53.196 53.050 0.014 0.000 0.893 152 N CB -0.010 38.477 38.487 0.001 0.000 0.973 152 N HN 0.787 nan 8.380 nan 0.000 0.456 153 N N 1.307 119.941 118.700 -0.109 0.000 2.419 153 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 153 N C -1.643 173.846 175.510 -0.035 0.000 1.031 153 N CA -1.868 51.097 53.050 -0.142 0.000 0.951 153 N CB 1.700 39.922 38.487 -0.442 0.000 1.101 153 N HN 0.009 nan 8.380 nan 0.000 0.488 154 P HA -0.159 nan 4.420 nan 0.000 0.216 154 P C 0.621 177.965 177.300 0.074 0.000 1.150 154 P CA 1.302 64.412 63.100 0.017 0.000 0.837 154 P CB 0.324 32.031 31.700 0.012 0.000 0.786 155 R N -1.239 119.335 120.500 0.122 0.000 2.115 155 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 155 R C 2.494 178.912 176.300 0.197 0.000 1.100 155 R CA 1.115 57.310 56.100 0.159 0.000 0.980 155 R CB -1.208 29.197 30.300 0.176 0.000 0.875 155 R HN 0.347 nan 8.270 nan 0.000 0.445 156 H N 0.158 119.243 119.070 0.024 0.000 2.357 156 H HA 0.069 4.625 4.556 -0.000 0.000 0.301 156 H C 1.870 177.205 175.328 0.013 0.000 1.082 156 H CA 1.300 57.358 56.048 0.016 0.000 1.342 156 H CB 0.059 29.831 29.762 0.016 0.000 1.389 156 H HN 0.075 nan 8.280 nan 0.000 0.511 157 R N 0.326 120.926 120.500 0.167 0.000 2.096 157 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 157 R C 2.191 178.552 176.300 0.102 0.000 1.127 157 R CA 1.466 57.673 56.100 0.179 0.000 0.968 157 R CB -0.125 30.237 30.300 0.104 0.000 0.861 157 R HN 0.521 nan 8.270 nan 0.000 0.440 158 E N 1.281 121.529 120.200 0.080 0.000 2.072 158 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 158 E C 1.974 178.636 176.600 0.103 0.000 0.985 158 E CA 1.000 57.444 56.400 0.074 0.000 0.801 158 E CB -0.022 29.751 29.700 0.122 0.000 0.750 158 E HN 0.291 nan 8.360 nan 0.000 0.452 159 I N 1.129 121.739 120.570 0.068 0.000 2.286 159 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 159 I C 2.613 178.706 176.117 -0.039 0.000 1.115 159 I CA 0.978 62.283 61.300 0.009 0.000 1.392 159 I CB -0.361 37.591 38.000 -0.081 0.000 1.065 159 I HN 0.202 nan 8.210 nan 0.000 0.418 160 A N 0.917 123.689 122.820 -0.080 0.000 1.855 160 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 160 A C 2.612 180.148 177.584 -0.080 0.000 1.191 160 A CA 1.767 53.705 52.037 -0.165 0.000 0.613 160 A CB -1.003 17.757 19.000 -0.399 0.000 0.829 160 A HN 0.396 nan 8.150 nan 0.000 0.442 161 A N -0.964 121.801 122.820 -0.092 0.000 1.896 161 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 161 A C 1.977 179.482 177.584 -0.132 0.000 1.206 161 A CA 2.066 54.024 52.037 -0.131 0.000 0.647 161 A CB -0.902 17.973 19.000 -0.209 0.000 0.828 161 A HN 0.488 nan 8.150 nan 0.000 0.455 162 F N -0.655 119.274 119.950 -0.034 0.000 2.206 162 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 162 F C 2.526 178.283 175.800 -0.072 0.000 1.090 162 F CA 1.344 59.317 58.000 -0.046 0.000 1.323 162 F CB -0.450 38.541 39.000 -0.016 0.000 1.028 162 F HN 0.113 nan 8.300 nan 0.000 0.492 163 R N 0.084 120.602 120.500 0.030 0.000 2.082 163 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 163 R C 2.237 178.511 176.300 -0.044 0.000 1.136 163 R CA 1.692 57.724 56.100 -0.115 0.000 0.935 163 R CB -0.891 29.300 30.300 -0.182 0.000 0.842 163 R HN 0.280 nan 8.270 nan 0.000 0.430 164 L N 0.354 121.619 121.223 0.070 0.000 2.141 164 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 164 L C 2.319 179.231 176.870 0.070 0.000 1.094 164 L CA 0.465 55.351 54.840 0.077 0.000 0.763 164 L CB -0.250 41.896 42.059 0.144 0.000 0.908 164 L HN 0.206 nan 8.230 nan 0.000 0.437 165 L N -0.875 120.396 121.223 0.079 0.000 2.005 165 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 165 L C 2.600 179.573 176.870 0.173 0.000 1.072 165 L CA 1.897 56.808 54.840 0.119 0.000 0.744 165 L CB -0.505 41.601 42.059 0.078 0.000 0.895 165 L HN 0.108 nan 8.230 nan 0.000 0.433 166 S N -0.502 115.290 115.700 0.154 0.000 2.368 166 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 166 S C 1.793 176.423 174.600 0.050 0.000 1.029 166 S CA 1.402 59.677 58.200 0.124 0.000 0.988 166 S CB -0.263 63.015 63.200 0.129 0.000 0.838 166 S HN 0.445 nan 8.310 nan 0.000 0.462 167 K N 0.370 120.778 120.400 0.014 0.000 2.365 167 K HA 0.218 4.537 4.320 -0.000 0.000 0.197 167 K C 1.843 178.422 176.600 -0.035 0.000 1.042 167 K CA 0.219 56.487 56.287 -0.032 0.000 0.987 167 K CB -0.079 32.373 32.500 -0.080 0.000 0.779 167 K HN 0.195 nan 8.250 nan 0.000 0.484 168 M N 1.487 121.086 119.600 -0.001 0.000 2.065 168 M HA -0.089 4.391 4.480 -0.000 0.000 0.259 168 M C -0.917 175.360 176.300 -0.037 0.000 1.069 168 M CA 1.526 56.823 55.300 -0.006 0.000 1.110 168 M CB -1.650 30.970 32.600 0.034 0.000 1.328 168 M HN -0.045 nan 8.290 nan 0.000 0.405 169 P HA -0.114 nan 4.420 nan 0.000 0.216 169 P C 1.288 178.590 177.300 0.002 0.000 1.150 169 P CA 1.560 64.594 63.100 -0.110 0.000 0.837 169 P CB -0.441 31.052 31.700 -0.346 0.000 0.786 170 T N 0.363 114.878 114.554 -0.064 0.000 2.674 170 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 170 T C 2.086 176.700 174.700 -0.143 0.000 1.039 170 T CA 1.607 63.642 62.100 -0.108 0.000 1.150 170 T CB -0.773 68.025 68.868 -0.117 0.000 0.864 170 T HN 0.104 nan 8.240 nan 0.000 0.427 171 M N 1.024 120.568 119.600 -0.094 0.000 2.175 171 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 171 M C 2.832 179.130 176.300 -0.003 0.000 1.063 171 M CA 1.384 56.655 55.300 -0.048 0.000 1.119 171 M CB -0.492 32.101 32.600 -0.012 0.000 1.377 171 M HN 0.313 nan 8.290 nan 0.000 0.415 172 A N 0.520 123.349 122.820 0.014 0.000 1.930 172 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 172 A C 2.397 180.046 177.584 0.108 0.000 1.175 172 A CA 1.776 53.855 52.037 0.070 0.000 0.627 172 A CB -0.842 18.201 19.000 0.071 0.000 0.815 172 A HN 0.475 nan 8.150 nan 0.000 0.443 173 A N -0.472 122.400 122.820 0.087 0.000 1.902 173 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 173 A C 2.244 179.769 177.584 -0.099 0.000 1.181 173 A CA 1.811 53.824 52.037 -0.040 0.000 0.623 173 A CB -0.535 18.384 19.000 -0.135 0.000 0.818 173 A HN 0.529 nan 8.150 nan 0.000 0.443 174 M N -1.115 118.322 119.600 -0.271 0.000 2.117 174 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 174 M C 2.363 178.548 176.300 -0.192 0.000 1.065 174 M CA 1.332 56.296 55.300 -0.560 0.000 1.114 174 M CB -0.695 30.992 32.600 -1.522 0.000 1.361 174 M HN 0.540 nan 8.290 nan 0.000 0.408 175 C N -0.596 118.713 119.300 0.014 0.000 2.401 175 C HA -0.233 4.227 4.460 -0.000 0.000 0.276 175 C C 2.645 177.764 174.990 0.214 0.000 1.233 175 C CA 1.106 60.255 59.018 0.218 0.000 1.753 175 C CB -1.065 26.762 27.740 0.145 0.000 2.029 175 C HN 0.569 nan 8.230 nan 0.000 0.478 176 Y N 1.685 121.998 120.300 0.021 0.000 2.109 176 Y HA -0.171 4.379 4.550 -0.000 0.000 0.285 176 Y C 2.516 178.415 175.900 -0.002 0.000 1.131 176 Y CA 1.566 59.655 58.100 -0.018 0.000 1.121 176 Y CB -0.267 38.124 38.460 -0.115 0.000 0.987 176 Y HN 0.059 nan 8.280 nan 0.000 0.495 177 K N 0.175 120.450 120.400 -0.208 0.000 2.034 177 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 177 K C 1.964 178.453 176.600 -0.184 0.000 1.051 177 K CA 2.194 58.321 56.287 -0.268 0.000 0.931 177 K CB -1.411 31.075 32.500 -0.023 0.000 0.715 177 K HN 0.555 nan 8.250 nan 0.000 0.446 178 Y N 2.137 122.402 120.300 -0.059 0.000 2.114 178 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 178 Y C 2.653 178.516 175.900 -0.063 0.000 1.165 178 Y CA 2.695 60.772 58.100 -0.039 0.000 1.148 178 Y CB -0.392 38.163 38.460 0.159 0.000 0.972 178 Y HN 0.266 nan 8.280 nan 0.000 0.504 179 S N 0.271 115.961 115.700 -0.017 0.000 2.419 179 S HA -0.214 4.255 4.470 -0.000 0.000 0.233 179 S C 1.752 176.225 174.600 -0.211 0.000 1.016 179 S CA 1.412 59.561 58.200 -0.086 0.000 0.974 179 S CB -1.279 61.943 63.200 0.037 0.000 0.786 179 S HN 0.688 nan 8.310 nan 0.000 0.492 180 I N -2.777 117.608 120.570 -0.308 0.000 3.860 180 I HA 0.548 4.718 4.170 -0.000 0.000 0.319 180 I C 1.479 177.435 176.117 -0.270 0.000 1.279 180 I CA 0.222 61.343 61.300 -0.298 0.000 1.220 180 I CB -0.395 37.355 38.000 -0.418 0.000 1.027 180 I HN 0.372 nan 8.210 nan 0.000 0.428 181 G N 1.198 109.809 108.800 -0.315 0.000 2.141 181 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 181 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 181 G C -0.018 174.733 174.900 -0.248 0.000 0.982 181 G CA 0.052 44.981 45.100 -0.283 0.000 0.662 181 G HN 0.595 nan 8.290 nan 0.000 0.527 182 Q N 0.512 120.155 119.800 -0.262 0.000 2.205 182 Q HA 0.509 4.849 4.340 -0.000 0.000 0.249 182 Q C -2.150 173.697 176.000 -0.255 0.000 0.948 182 Q CA -1.874 53.800 55.803 -0.215 0.000 0.895 182 Q CB 1.790 30.419 28.738 -0.183 0.000 1.249 182 Q HN 0.262 nan 8.270 nan 0.000 0.458 183 P HA 0.038 nan 4.420 nan 0.000 0.271 183 P C -0.903 176.306 177.300 -0.151 0.000 1.216 183 P CA -0.002 62.963 63.100 -0.225 0.000 0.776 183 P CB 0.406 32.034 31.700 -0.120 0.000 0.881 184 F N 0.970 120.824 119.950 -0.161 0.000 2.553 184 F HA 0.089 4.616 4.527 -0.000 0.000 0.356 184 F C 0.938 176.593 175.800 -0.242 0.000 1.142 184 F CA -0.167 57.681 58.000 -0.254 0.000 1.322 184 F CB -0.017 38.774 39.000 -0.349 0.000 1.126 184 F HN 0.006 nan 8.300 nan 0.000 0.599 185 V N 3.411 123.291 119.914 -0.057 0.000 2.495 185 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 185 V C -0.473 175.524 176.094 -0.162 0.000 1.031 185 V CA -1.195 61.058 62.300 -0.077 0.000 0.871 185 V CB 1.080 32.855 31.823 -0.079 0.000 0.988 185 V HN 0.480 nan 8.190 nan 0.000 0.432 186 Y N 4.313 124.597 120.300 -0.027 0.000 2.299 186 Y HA 0.325 4.875 4.550 -0.000 0.000 0.335 186 Y C -1.800 174.071 175.900 -0.048 0.000 1.287 186 Y CA -1.445 56.632 58.100 -0.039 0.000 1.424 186 Y CB 0.421 38.867 38.460 -0.023 0.000 1.326 186 Y HN 0.439 nan 8.280 nan 0.000 0.567 187 P HA 0.151 nan 4.420 nan 0.000 0.271 187 P C -0.851 176.484 177.300 0.057 0.000 1.216 187 P CA -0.092 63.035 63.100 0.046 0.000 0.771 187 P CB 0.588 32.305 31.700 0.029 0.000 0.864 188 R N 3.147 123.666 120.500 0.032 0.000 2.265 188 R HA 0.232 4.572 4.340 -0.000 0.000 0.328 188 R C 0.656 176.970 176.300 0.024 0.000 0.969 188 R CA -0.525 55.595 56.100 0.033 0.000 0.832 188 R CB 0.966 31.291 30.300 0.042 0.000 1.139 188 R HN 0.400 nan 8.270 nan 0.000 0.457 189 N N 1.631 120.340 118.700 0.014 0.000 2.166 189 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 189 N C 0.818 176.340 175.510 0.021 0.000 1.019 189 N CA 1.298 54.352 53.050 0.007 0.000 0.856 189 N CB 0.088 38.570 38.487 -0.009 0.000 0.993 189 N HN 0.619 nan 8.380 nan 0.000 0.426 190 D N 0.213 120.629 120.400 0.027 0.000 2.332 190 D HA -0.054 4.586 4.640 -0.000 0.000 0.244 190 D C -0.103 176.228 176.300 0.052 0.000 1.136 190 D CA 0.133 54.155 54.000 0.036 0.000 0.884 190 D CB -0.101 40.717 40.800 0.031 0.000 0.906 190 D HN 0.212 nan 8.370 nan 0.000 0.520 191 L N 1.101 122.360 121.223 0.059 0.000 2.365 191 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 191 L C 0.733 177.662 176.870 0.098 0.000 1.000 191 L CA -1.037 53.850 54.840 0.078 0.000 0.819 191 L CB 2.073 44.178 42.059 0.076 0.000 1.284 191 L HN -0.038 nan 8.230 nan 0.000 0.418 192 S N 0.865 116.642 115.700 0.128 0.000 2.587 192 S HA -0.047 4.423 4.470 -0.000 0.000 0.260 192 S C 1.000 175.729 174.600 0.214 0.000 1.353 192 S CA -0.042 58.266 58.200 0.180 0.000 0.995 192 S CB 0.443 63.757 63.200 0.191 0.000 0.912 192 S HN 0.634 nan 8.310 nan 0.000 0.568 193 Y N 1.552 121.943 120.300 0.150 0.000 2.128 193 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 193 Y C 2.510 178.504 175.900 0.156 0.000 1.154 193 Y CA 2.105 60.300 58.100 0.159 0.000 1.149 193 Y CB -0.916 37.676 38.460 0.219 0.000 0.976 193 Y HN 0.823 nan 8.280 nan 0.000 0.505 194 A N -0.132 122.961 122.820 0.455 0.000 1.872 194 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 194 A C 2.404 180.146 177.584 0.264 0.000 1.187 194 A CA 1.462 53.710 52.037 0.352 0.000 0.614 194 A CB -1.616 17.543 19.000 0.265 0.000 0.826 194 A HN 0.581 nan 8.150 nan 0.000 0.442 195 G N 0.049 108.976 108.800 0.211 0.000 2.408 195 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 195 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 195 G C 1.450 176.438 174.900 0.147 0.000 1.150 195 G CA 1.313 46.521 45.100 0.181 0.000 0.776 195 G HN 0.634 nan 8.290 nan 0.000 0.542 196 N N -0.092 118.674 118.700 0.111 0.000 2.120 196 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 196 N C 1.813 177.329 175.510 0.010 0.000 1.024 196 N CA 1.195 54.271 53.050 0.044 0.000 0.852 196 N CB -0.393 38.095 38.487 0.000 0.000 1.003 196 N HN 0.230 nan 8.380 nan 0.000 0.424 197 F N 0.801 120.678 119.950 -0.121 0.000 2.186 197 F HA 0.060 4.586 4.527 -0.000 0.000 0.299 197 F C 1.808 177.532 175.800 -0.126 0.000 1.090 197 F CA 1.043 58.947 58.000 -0.159 0.000 1.307 197 F CB -0.317 38.586 39.000 -0.162 0.000 1.019 197 F HN 0.074 nan 8.300 nan 0.000 0.489 198 L N 0.173 121.316 121.223 -0.134 0.000 2.046 198 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 198 L C 2.534 179.228 176.870 -0.294 0.000 1.077 198 L CA 1.646 56.397 54.840 -0.149 0.000 0.747 198 L CB -0.879 41.305 42.059 0.209 0.000 0.896 198 L HN 0.304 nan 8.230 nan 0.000 0.432 199 N N 0.545 119.142 118.700 -0.171 0.000 2.142 199 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 199 N C 1.890 177.201 175.510 -0.331 0.000 1.023 199 N CA 1.323 54.211 53.050 -0.269 0.000 0.852 199 N CB 0.041 38.530 38.487 0.003 0.000 0.998 199 N HN 0.325 nan 8.380 nan 0.000 0.424 200 M N -0.325 119.093 119.600 -0.303 0.000 2.394 200 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 200 M C 1.838 177.908 176.300 -0.384 0.000 1.073 200 M CA 0.763 55.891 55.300 -0.287 0.000 1.111 200 M CB 0.060 32.526 32.600 -0.224 0.000 1.401 200 M HN 0.169 nan 8.290 nan 0.000 0.448 201 M N -1.448 117.777 119.600 -0.625 0.000 2.325 201 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 201 M C 1.523 177.467 176.300 -0.593 0.000 1.094 201 M CA 1.613 56.481 55.300 -0.720 0.000 1.161 201 M CB -0.384 31.419 32.600 -1.328 0.000 1.358 201 M HN 0.242 nan 8.290 nan 0.000 0.446 202 F N -0.000 119.735 119.950 -0.358 0.000 2.694 202 F HA 0.085 4.612 4.527 -0.000 0.000 0.292 202 F C 1.623 177.196 175.800 -0.378 0.000 1.121 202 F CA -0.564 57.236 58.000 -0.334 0.000 1.352 202 F CB 0.192 38.978 39.000 -0.356 0.000 1.107 202 F HN 0.018 nan 8.300 nan 0.000 0.597 203 S N 0.357 115.843 115.700 -0.357 0.000 2.614 203 S HA 0.496 4.966 4.470 -0.000 0.000 0.265 203 S C 0.034 174.607 174.600 -0.045 0.000 1.303 203 S CA -0.032 58.073 58.200 -0.158 0.000 1.000 203 S CB 1.363 64.485 63.200 -0.129 0.000 0.935 203 S HN 0.218 nan 8.310 nan 0.000 0.551 204 T N -2.611 111.951 114.554 0.013 0.000 2.838 204 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 204 T C -2.739 171.973 174.700 0.020 0.000 1.113 204 T CA -1.547 60.556 62.100 0.004 0.000 1.008 204 T CB 0.921 69.792 68.868 0.005 0.000 1.259 204 T HN 0.340 nan 8.240 nan 0.000 0.520 205 P HA 0.286 nan 4.420 nan 0.000 0.245 205 P C 0.862 178.172 177.300 0.016 0.000 1.212 205 P CA 0.062 63.172 63.100 0.017 0.000 0.774 205 P CB -0.272 31.433 31.700 0.009 0.000 0.999 206 C N -0.194 119.115 119.300 0.016 0.000 2.514 206 C HA 0.141 4.601 4.460 -0.000 0.000 0.271 206 C C 1.034 176.037 174.990 0.023 0.000 1.399 206 C CA 0.037 59.064 59.018 0.014 0.000 1.765 206 C CB -1.433 26.312 27.740 0.008 0.000 1.893 206 C HN 0.366 nan 8.230 nan 0.000 0.531 207 E N 0.139 120.362 120.200 0.038 0.000 2.388 207 E HA 0.378 4.728 4.350 -0.000 0.000 0.281 207 E C -3.144 173.497 176.600 0.069 0.000 1.046 207 E CA -1.327 55.099 56.400 0.044 0.000 0.825 207 E CB 0.416 30.140 29.700 0.040 0.000 1.243 207 E HN -0.092 nan 8.360 nan 0.000 0.438 208 P HA 0.023 nan 4.420 nan 0.000 0.271 208 P C -1.394 175.977 177.300 0.119 0.000 1.218 208 P CA -0.039 63.109 63.100 0.080 0.000 0.780 208 P CB 0.338 32.063 31.700 0.043 0.000 0.901 209 Y N 1.382 121.694 120.300 0.020 0.000 2.331 209 Y HA 0.284 4.833 4.550 -0.000 0.000 0.338 209 Y C -0.242 175.671 175.900 0.022 0.000 0.992 209 Y CA -0.763 57.351 58.100 0.025 0.000 1.121 209 Y CB 1.314 39.799 38.460 0.042 0.000 1.184 209 Y HN 0.262 nan 8.280 nan 0.000 0.469 210 E N 4.815 124.630 120.200 -0.641 0.000 2.014 210 E HA 0.261 4.611 4.350 -0.000 0.000 0.275 210 E C -0.933 175.255 176.600 -0.687 0.000 0.997 210 E CA -0.426 55.683 56.400 -0.484 0.000 0.804 210 E CB 1.025 30.553 29.700 -0.287 0.000 1.090 210 E HN 0.451 nan 8.360 nan 0.000 0.401 211 V N 4.023 123.714 119.914 -0.372 0.000 2.400 211 V HA -0.056 4.064 4.120 -0.000 0.000 0.263 211 V C 0.647 176.685 176.094 -0.094 0.000 1.026 211 V CA -0.099 62.117 62.300 -0.139 0.000 1.077 211 V CB -0.489 31.387 31.823 0.089 0.000 1.054 211 V HN 0.659 nan 8.190 nan 0.000 0.477 212 N N 6.316 124.957 118.700 -0.098 0.000 2.468 212 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 212 N C -1.597 173.915 175.510 0.003 0.000 1.199 212 N CA -1.272 51.746 53.050 -0.053 0.000 0.928 212 N CB 1.304 39.760 38.487 -0.052 0.000 1.059 212 N HN 0.296 nan 8.380 nan 0.000 0.467 213 P HA -0.165 nan 4.420 nan 0.000 0.220 213 P C 0.950 178.270 177.300 0.033 0.000 1.148 213 P CA 0.734 63.849 63.100 0.025 0.000 0.803 213 P CB 0.246 31.955 31.700 0.015 0.000 0.782 214 I N -1.012 119.571 120.570 0.022 0.000 2.110 214 I HA -0.163 4.007 4.170 -0.000 0.000 0.236 214 I C 2.377 178.518 176.117 0.041 0.000 1.068 214 I CA 1.471 62.786 61.300 0.025 0.000 1.333 214 I CB -1.765 36.241 38.000 0.009 0.000 1.054 214 I HN -0.043 nan 8.210 nan 0.000 0.402 215 L N 0.436 121.685 121.223 0.044 0.000 2.079 215 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 215 L C 2.548 179.476 176.870 0.097 0.000 1.081 215 L CA 1.610 56.492 54.840 0.069 0.000 0.752 215 L CB -0.769 41.338 42.059 0.080 0.000 0.896 215 L HN 0.393 nan 8.230 nan 0.000 0.433 216 E N 0.480 120.740 120.200 0.101 0.000 2.160 216 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 216 E C 2.387 179.053 176.600 0.110 0.000 0.991 216 E CA 1.124 57.597 56.400 0.122 0.000 0.810 216 E CB 0.081 29.849 29.700 0.114 0.000 0.742 216 E HN 0.330 nan 8.360 nan 0.000 0.466 217 R N -0.414 120.136 120.500 0.083 0.000 2.100 217 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 217 R C 2.217 178.558 176.300 0.068 0.000 1.091 217 R CA 0.877 57.020 56.100 0.072 0.000 0.986 217 R CB -0.116 30.216 30.300 0.053 0.000 0.888 217 R HN 0.172 nan 8.270 nan 0.000 0.444 218 A N 1.002 123.861 122.820 0.064 0.000 1.972 218 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 218 A C 2.006 179.628 177.584 0.063 0.000 1.169 218 A CA 1.450 53.522 52.037 0.058 0.000 0.635 218 A CB -0.386 18.645 19.000 0.052 0.000 0.810 218 A HN 0.359 nan 8.150 nan 0.000 0.446 219 M N 0.195 119.846 119.600 0.085 0.000 2.077 219 M HA -0.071 4.409 4.480 -0.000 0.000 0.261 219 M C 1.578 177.910 176.300 0.053 0.000 1.070 219 M CA 2.335 57.691 55.300 0.092 0.000 1.125 219 M CB -0.747 31.954 32.600 0.168 0.000 1.339 219 M HN 0.387 nan 8.290 nan 0.000 0.409 220 D N -0.314 120.134 120.400 0.080 0.000 2.126 220 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 220 D C 2.020 178.350 176.300 0.050 0.000 1.001 220 D CA 1.861 55.905 54.000 0.073 0.000 0.841 220 D CB -0.099 40.767 40.800 0.111 0.000 0.949 220 D HN 0.427 nan 8.370 nan 0.000 0.446 221 R N -0.087 120.448 120.500 0.058 0.000 2.083 221 R HA -0.100 4.239 4.340 -0.000 0.000 0.237 221 R C 2.698 179.036 176.300 0.063 0.000 1.137 221 R CA 1.230 57.363 56.100 0.056 0.000 0.951 221 R CB -0.489 29.839 30.300 0.046 0.000 0.851 221 R HN 0.343 nan 8.270 nan 0.000 0.434 222 I N 1.067 121.670 120.570 0.055 0.000 2.208 222 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 222 I C 2.273 178.454 176.117 0.106 0.000 1.097 222 I CA 1.421 62.776 61.300 0.091 0.000 1.363 222 I CB -0.250 37.752 38.000 0.002 0.000 1.051 222 I HN 0.189 nan 8.210 nan 0.000 0.413 223 L N 0.092 121.273 121.223 -0.069 0.000 2.056 223 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 223 L C 2.479 179.335 176.870 -0.023 0.000 1.078 223 L CA 1.357 56.020 54.840 -0.295 0.000 0.749 223 L CB -0.405 41.194 42.059 -0.767 0.000 0.901 223 L HN 0.198 nan 8.230 nan 0.000 0.433 224 I N -0.147 120.515 120.570 0.154 0.000 2.252 224 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 224 I C 2.229 178.433 176.117 0.146 0.000 1.102 224 I CA 1.260 62.703 61.300 0.238 0.000 1.385 224 I CB -0.177 37.916 38.000 0.156 0.000 1.064 224 I HN 0.205 nan 8.210 nan 0.000 0.414 225 L N -0.266 121.009 121.223 0.087 0.000 2.549 225 L HA -0.166 4.174 4.340 -0.000 0.000 0.229 225 L C 1.190 177.942 176.870 -0.196 0.000 1.158 225 L CA 0.987 55.812 54.840 -0.026 0.000 0.842 225 L CB -0.608 41.409 42.059 -0.069 0.000 0.952 225 L HN 0.358 nan 8.230 nan 0.000 0.452 226 H N -1.963 117.107 119.070 0.001 0.000 2.674 226 H HA 0.297 4.853 4.556 -0.000 0.000 0.274 226 H C 1.763 177.066 175.328 -0.041 0.000 1.121 226 H CA 0.339 56.363 56.048 -0.040 0.000 1.132 226 H CB 0.511 30.221 29.762 -0.087 0.000 1.606 226 H HN 0.146 nan 8.280 nan 0.000 0.558 227 A N 0.065 122.939 122.820 0.090 0.000 1.865 227 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 227 A C 0.602 178.142 177.584 -0.074 0.000 1.191 227 A CA 1.999 54.050 52.037 0.024 0.000 0.623 227 A CB 0.054 19.018 19.000 -0.061 0.000 0.826 227 A HN 0.456 nan 8.150 nan 0.000 0.444 228 D N -5.008 115.390 120.400 -0.003 0.000 2.623 228 D HA 0.401 5.041 4.640 -0.000 0.000 0.241 228 D C -0.993 175.516 176.300 0.349 0.000 1.241 228 D CA -0.513 53.557 54.000 0.116 0.000 0.788 228 D CB 0.793 41.639 40.800 0.077 0.000 1.413 228 D HN 0.220 nan 8.370 nan 0.000 0.429 229 H N 2.630 121.810 119.070 0.183 0.000 2.947 229 H HA 0.191 4.747 4.556 -0.000 0.000 0.222 229 H C 0.048 175.446 175.328 0.117 0.000 1.414 229 H CA -0.184 55.957 56.048 0.154 0.000 1.224 229 H CB 0.197 30.026 29.762 0.112 0.000 2.100 229 H HN 0.654 nan 8.280 nan 0.000 0.524 230 E N 0.422 120.739 120.200 0.196 0.000 3.454 230 E HA -0.246 4.104 4.350 -0.000 0.000 0.262 230 E C -0.423 176.143 176.600 -0.055 0.000 1.466 230 E CA 1.175 57.632 56.400 0.094 0.000 2.118 230 E CB -0.397 29.263 29.700 -0.067 0.000 2.041 230 E HN 0.560 nan 8.360 nan 0.000 0.490 231 Q N 1.482 121.228 119.800 -0.089 0.000 2.938 231 Q HA 0.124 4.464 4.340 -0.000 0.000 0.343 231 Q C 0.283 176.259 176.000 -0.040 0.000 1.185 231 Q CA 0.471 56.209 55.803 -0.108 0.000 0.939 231 Q CB -1.167 27.529 28.738 -0.070 0.000 1.480 231 Q HN 0.366 nan 8.270 nan 0.000 0.442 232 N N -1.488 117.217 118.700 0.009 0.000 2.262 232 N HA 0.191 4.931 4.740 -0.000 0.000 0.260 232 N C 1.058 176.614 175.510 0.077 0.000 1.305 232 N CA 0.108 53.197 53.050 0.064 0.000 0.913 232 N CB 0.578 39.159 38.487 0.156 0.000 1.116 232 N HN 0.015 nan 8.380 nan 0.000 0.512 233 A N 0.488 123.362 122.820 0.090 0.000 1.851 233 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 233 A C 2.465 180.094 177.584 0.074 0.000 1.195 233 A CA 2.560 54.642 52.037 0.075 0.000 0.622 233 A CB -1.583 17.456 19.000 0.064 0.000 0.831 233 A HN 0.837 nan 8.150 nan 0.000 0.444 234 S N -1.175 114.599 115.700 0.122 0.000 2.382 234 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 234 S C 1.796 176.396 174.600 -0.001 0.000 1.027 234 S CA 2.007 60.253 58.200 0.076 0.000 0.991 234 S CB -1.223 62.114 63.200 0.228 0.000 0.823 234 S HN 0.498 nan 8.310 nan 0.000 0.469 235 T N 2.038 116.691 114.554 0.164 0.000 2.867 235 T HA 0.038 4.388 4.350 -0.000 0.000 0.268 235 T C 2.065 176.762 174.700 -0.005 0.000 1.057 235 T CA 1.358 63.529 62.100 0.119 0.000 1.136 235 T CB -0.484 68.457 68.868 0.122 0.000 0.874 235 T HN 0.512 nan 8.240 nan 0.000 0.466 236 S N 1.021 116.721 115.700 0.001 0.000 2.383 236 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 236 S C 2.353 176.950 174.600 -0.006 0.000 1.026 236 S CA 1.179 59.377 58.200 -0.004 0.000 0.981 236 S CB -0.480 62.740 63.200 0.033 0.000 0.818 236 S HN 0.510 nan 8.310 nan 0.000 0.472 237 T N 2.043 116.584 114.554 -0.021 0.000 2.777 237 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 237 T C 1.944 176.612 174.700 -0.053 0.000 1.040 237 T CA 0.998 63.076 62.100 -0.036 0.000 1.141 237 T CB -0.394 68.435 68.868 -0.065 0.000 0.868 237 T HN 0.148 nan 8.240 nan 0.000 0.444 238 V N 1.634 121.484 119.914 -0.107 0.000 2.219 238 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 238 V C 2.631 178.781 176.094 0.093 0.000 1.053 238 V CA 1.863 64.119 62.300 -0.073 0.000 1.009 238 V CB -0.518 31.223 31.823 -0.136 0.000 0.636 238 V HN 0.393 nan 8.190 nan 0.000 0.445 239 R N -0.649 119.908 120.500 0.095 0.000 2.127 239 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 239 R C 2.331 178.655 176.300 0.040 0.000 1.134 239 R CA 1.880 58.038 56.100 0.096 0.000 0.975 239 R CB -0.623 29.704 30.300 0.045 0.000 0.865 239 R HN 0.526 nan 8.270 nan 0.000 0.447 240 T N 0.459 115.022 114.554 0.015 0.000 2.857 240 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 240 T C 1.876 176.588 174.700 0.020 0.000 1.048 240 T CA 1.252 63.351 62.100 -0.001 0.000 1.139 240 T CB -0.086 68.782 68.868 0.000 0.000 0.874 240 T HN 0.371 nan 8.240 nan 0.000 0.455 241 A N 1.306 124.150 122.820 0.041 0.000 1.898 241 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 241 A C 2.601 180.252 177.584 0.112 0.000 1.181 241 A CA 1.693 53.764 52.037 0.056 0.000 0.620 241 A CB -1.264 17.758 19.000 0.037 0.000 0.819 241 A HN 0.493 nan 8.150 nan 0.000 0.442 242 G N -0.009 108.910 108.800 0.199 0.000 2.408 242 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 242 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 242 G C 1.918 176.874 174.900 0.094 0.000 1.150 242 G CA 1.675 46.979 45.100 0.340 0.000 0.776 242 G HN 0.875 nan 8.290 nan 0.000 0.542 243 S N 0.972 116.661 115.700 -0.018 0.000 2.474 243 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 243 S C 1.970 176.525 174.600 -0.075 0.000 0.997 243 S CA 1.465 59.592 58.200 -0.121 0.000 0.949 243 S CB -0.362 62.768 63.200 -0.117 0.000 0.766 243 S HN 0.508 nan 8.310 nan 0.000 0.517 244 S N -0.323 115.369 115.700 -0.014 0.000 2.618 244 S HA 0.598 5.068 4.470 -0.000 0.000 0.242 244 S C 1.418 176.032 174.600 0.025 0.000 0.972 244 S CA 0.111 58.310 58.200 -0.002 0.000 1.004 244 S CB -0.462 62.742 63.200 0.007 0.000 0.778 244 S HN 1.237 nan 8.310 nan 0.000 0.459 245 G N 1.381 110.204 108.800 0.039 0.000 2.454 245 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 245 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 245 G C 0.545 175.534 174.900 0.147 0.000 1.138 245 G CA -0.202 44.947 45.100 0.081 0.000 0.667 245 G HN 1.707 nan 8.290 nan 0.000 0.512 246 A N 0.996 123.892 122.820 0.128 0.000 2.611 246 A HA 0.316 4.636 4.320 -0.000 0.000 0.239 246 A C 0.810 178.500 177.584 0.177 0.000 0.995 246 A CA 1.500 53.615 52.037 0.130 0.000 0.813 246 A CB -0.463 18.601 19.000 0.107 0.000 0.880 246 A HN 2.265 nan 8.150 nan 0.000 0.481 247 N N 3.024 121.781 118.700 0.095 0.000 2.415 247 N HA 0.271 5.011 4.740 -0.000 0.000 0.248 247 N C -1.295 174.125 175.510 -0.151 0.000 1.271 247 N CA -0.685 52.375 53.050 0.017 0.000 0.913 247 N CB 0.266 38.743 38.487 -0.018 0.000 1.129 247 N HN 0.327 nan 8.380 nan 0.000 0.444 248 P HA -0.191 nan 4.420 nan 0.000 0.215 248 P C 0.964 177.965 177.300 -0.498 0.000 1.153 248 P CA 1.570 64.087 63.100 -0.970 0.000 0.853 248 P CB -0.107 30.761 31.700 -1.386 0.000 0.788 249 F N 0.592 120.403 119.950 -0.232 0.000 2.171 249 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 249 F C 2.703 178.442 175.800 -0.101 0.000 1.090 249 F CA 0.572 58.494 58.000 -0.130 0.000 1.293 249 F CB -0.756 38.220 39.000 -0.041 0.000 1.013 249 F HN -0.041 nan 8.300 nan 0.000 0.486 250 A N -0.689 122.179 122.820 0.080 0.000 1.929 250 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 250 A C 2.160 179.726 177.584 -0.031 0.000 1.176 250 A CA 1.353 53.412 52.037 0.037 0.000 0.628 250 A CB -1.325 17.701 19.000 0.044 0.000 0.816 250 A HN 0.470 nan 8.150 nan 0.000 0.444 251 C N -0.819 118.426 119.300 -0.092 0.000 2.413 251 C HA -0.123 4.337 4.460 -0.000 0.000 0.278 251 C C 2.449 177.318 174.990 -0.200 0.000 1.224 251 C CA 1.069 60.009 59.018 -0.130 0.000 1.732 251 C CB -1.386 26.236 27.740 -0.196 0.000 2.050 251 C HN 0.589 nan 8.230 nan 0.000 0.463 252 I N 1.828 122.288 120.570 -0.183 0.000 2.208 252 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 252 I C 2.642 178.656 176.117 -0.171 0.000 1.097 252 I CA 1.821 63.025 61.300 -0.159 0.000 1.363 252 I CB -0.812 37.228 38.000 0.065 0.000 1.051 252 I HN 0.300 nan 8.210 nan 0.000 0.413 253 A N -0.000 122.776 122.820 -0.072 0.000 1.940 253 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 253 A C 2.503 180.041 177.584 -0.077 0.000 1.176 253 A CA 2.028 54.038 52.037 -0.044 0.000 0.631 253 A CB -1.077 17.922 19.000 -0.001 0.000 0.814 253 A HN 0.431 nan 8.150 nan 0.000 0.446 254 A N -0.593 122.158 122.820 -0.113 0.000 1.898 254 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 254 A C 2.415 179.867 177.584 -0.220 0.000 1.181 254 A CA 1.787 53.756 52.037 -0.112 0.000 0.620 254 A CB -1.357 17.588 19.000 -0.093 0.000 0.819 254 A HN 0.694 nan 8.150 nan 0.000 0.442 255 G N 0.303 108.822 108.800 -0.468 0.000 2.433 255 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 255 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 255 G C 1.526 176.048 174.900 -0.630 0.000 1.186 255 G CA 1.146 45.712 45.100 -0.891 0.000 0.779 255 G HN 0.458 nan 8.290 nan 0.000 0.543 256 I N 1.509 121.811 120.570 -0.447 0.000 2.185 256 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 256 I C 3.277 179.491 176.117 0.161 0.000 1.088 256 I CA 1.270 62.600 61.300 0.050 0.000 1.347 256 I CB -0.257 37.784 38.000 0.069 0.000 1.041 256 I HN 0.278 nan 8.210 nan 0.000 0.415 257 A N -0.509 122.386 122.820 0.124 0.000 1.898 257 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 257 A C 2.474 180.180 177.584 0.203 0.000 1.181 257 A CA 1.969 54.172 52.037 0.276 0.000 0.620 257 A CB -0.739 18.362 19.000 0.169 0.000 0.819 257 A HN 0.385 nan 8.150 nan 0.000 0.442 258 S N -0.946 114.798 115.700 0.073 0.000 2.419 258 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 258 S C 1.856 176.520 174.600 0.107 0.000 1.016 258 S CA 1.346 59.574 58.200 0.047 0.000 0.974 258 S CB -0.458 62.736 63.200 -0.010 0.000 0.786 258 S HN 0.435 nan 8.310 nan 0.000 0.492 259 L N 1.676 123.017 121.223 0.196 0.000 2.027 259 L HA 0.077 4.417 4.340 -0.000 0.000 0.206 259 L C 1.846 178.878 176.870 0.270 0.000 1.074 259 L CA 1.569 56.583 54.840 0.290 0.000 0.745 259 L CB -0.552 41.778 42.059 0.451 0.000 0.898 259 L HN 0.776 nan 8.230 nan 0.000 0.433 260 W N -0.291 121.010 121.300 0.000 0.000 3.305 260 W HA 0.416 5.076 4.660 -0.000 0.000 0.392 260 W C 1.145 177.480 176.519 -0.307 0.000 1.121 260 W CA -0.209 57.071 57.345 -0.108 0.000 1.909 260 W CB -1.453 27.942 29.460 -0.108 0.000 1.065 260 W HN 0.196 nan 8.180 nan 0.000 0.714 261 G N 2.589 111.190 108.800 -0.332 0.000 2.402 261 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 261 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 261 G C -0.864 173.734 174.900 -0.503 0.000 1.162 261 G CA 0.836 45.632 45.100 -0.506 0.000 0.777 261 G HN 0.185 nan 8.290 nan 0.000 0.539 262 P HA 0.137 nan 4.420 nan 0.000 0.233 262 P C 1.870 179.015 177.300 -0.258 0.000 1.167 262 P CA 1.147 64.135 63.100 -0.187 0.000 0.770 262 P CB 0.197 31.856 31.700 -0.069 0.000 0.837 263 A N 0.918 123.523 122.820 -0.358 0.000 1.841 263 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 263 A C 1.944 179.349 177.584 -0.298 0.000 1.195 263 A CA 2.013 53.897 52.037 -0.256 0.000 0.611 263 A CB -1.683 17.287 19.000 -0.050 0.000 0.835 263 A HN 0.337 nan 8.150 nan 0.000 0.443 264 H N -2.253 116.588 119.070 -0.381 0.000 2.563 264 H HA 0.348 4.904 4.556 -0.000 0.000 0.264 264 H C 1.638 176.822 175.328 -0.240 0.000 0.957 264 H CA 0.395 56.251 56.048 -0.321 0.000 1.173 264 H CB -1.014 28.453 29.762 -0.492 0.000 1.420 264 H HN 0.292 nan 8.280 nan 0.000 0.551 265 G N 0.383 109.163 108.800 -0.033 0.000 2.679 265 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.212 265 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.212 265 G C 1.691 176.580 174.900 -0.018 0.000 1.137 265 G CA 0.361 45.469 45.100 0.014 0.000 0.787 265 G HN 0.594 nan 8.290 nan 0.000 0.534 266 G N 0.052 108.813 108.800 -0.065 0.000 2.394 266 G HA2 0.396 4.355 3.960 -0.000 0.000 0.214 266 G HA3 0.396 4.355 3.960 -0.000 0.000 0.214 266 G C 0.516 175.428 174.900 0.021 0.000 1.176 266 G CA 1.202 46.281 45.100 -0.035 0.000 0.786 266 G HN 1.369 nan 8.290 nan 0.000 0.533 267 A N -1.210 121.610 122.820 -0.000 0.000 2.586 267 A HA 0.288 4.608 4.320 -0.000 0.000 0.303 267 A C 0.616 178.209 177.584 0.015 0.000 0.915 267 A CA 0.259 52.308 52.037 0.021 0.000 0.626 267 A CB -0.582 18.447 19.000 0.048 0.000 1.331 267 A HN 0.326 nan 8.150 nan 0.000 0.424 268 N N 0.729 119.441 118.700 0.019 0.000 2.588 268 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 268 N C 0.452 175.979 175.510 0.028 0.000 1.094 268 N CA 1.548 54.613 53.050 0.024 0.000 0.921 268 N CB -0.015 38.485 38.487 0.022 0.000 0.959 268 N HN 0.967 nan 8.380 nan 0.000 0.448 269 E N -2.148 118.072 120.200 0.033 0.000 3.625 269 E HA 0.461 4.811 4.350 -0.000 0.000 0.166 269 E C 0.379 177.019 176.600 0.067 0.000 0.978 269 E CA -0.260 56.166 56.400 0.044 0.000 1.429 269 E CB 0.033 29.759 29.700 0.044 0.000 1.100 269 E HN 0.094 nan 8.360 nan 0.000 0.428 270 A N 1.722 124.573 122.820 0.051 0.000 1.829 270 A HA 0.068 4.387 4.320 -0.000 0.000 0.216 270 A C 2.179 179.889 177.584 0.210 0.000 1.207 270 A CA 1.937 54.041 52.037 0.112 0.000 0.622 270 A CB -0.558 18.423 19.000 -0.031 0.000 0.846 270 A HN 0.534 nan 8.150 nan 0.000 0.447 271 A N -2.061 120.781 122.820 0.037 0.000 2.500 271 A HA 0.528 4.848 4.320 -0.000 0.000 0.267 271 A C 1.128 178.773 177.584 0.101 0.000 1.290 271 A CA 0.019 52.151 52.037 0.158 0.000 0.928 271 A CB -0.116 18.860 19.000 -0.039 0.000 1.066 271 A HN 0.331 nan 8.150 nan 0.000 0.516 272 L N -1.170 120.096 121.223 0.071 0.000 2.609 272 L HA 0.266 4.606 4.340 -0.000 0.000 0.230 272 L C 1.986 178.892 176.870 0.060 0.000 1.064 272 L CA 1.015 55.888 54.840 0.055 0.000 0.873 272 L CB -0.467 41.612 42.059 0.034 0.000 1.139 272 L HN 0.358 nan 8.230 nan 0.000 0.490 273 K N 0.430 120.873 120.400 0.072 0.000 2.044 273 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 273 K C 1.803 178.439 176.600 0.060 0.000 1.049 273 K CA 1.620 57.945 56.287 0.063 0.000 0.927 273 K CB 0.007 32.549 32.500 0.070 0.000 0.713 273 K HN 0.158 nan 8.250 nan 0.000 0.443 274 M N 0.849 120.497 119.600 0.080 0.000 2.595 274 M HA 0.008 4.488 4.480 -0.000 0.000 0.248 274 M C 1.519 177.853 176.300 0.056 0.000 1.119 274 M CA 0.754 56.100 55.300 0.077 0.000 1.079 274 M CB -0.130 32.535 32.600 0.109 0.000 1.472 274 M HN 0.172 nan 8.290 nan 0.000 0.501 275 L N -0.279 120.974 121.223 0.050 0.000 2.610 275 L HA -0.036 4.304 4.340 -0.000 0.000 0.232 275 L C 2.204 179.067 176.870 -0.012 0.000 1.149 275 L CA 0.522 55.374 54.840 0.021 0.000 0.872 275 L CB -0.392 41.686 42.059 0.033 0.000 0.992 275 L HN 0.305 nan 8.230 nan 0.000 0.447 276 E N 1.007 121.207 120.200 -0.000 0.000 2.447 276 E HA -0.089 4.261 4.350 -0.000 0.000 0.204 276 E C 0.997 177.589 176.600 -0.014 0.000 0.977 276 E CA 0.183 56.578 56.400 -0.009 0.000 0.950 276 E CB 0.655 30.359 29.700 0.007 0.000 0.975 276 E HN 0.483 nan 8.360 nan 0.000 0.496 277 E N 0.923 121.120 120.200 -0.005 0.000 2.349 277 E HA 0.059 4.408 4.350 -0.000 0.000 0.201 277 E C 0.808 177.392 176.600 -0.027 0.000 1.087 277 E CA -0.174 56.230 56.400 0.006 0.000 1.128 277 E CB 0.154 29.877 29.700 0.039 0.000 1.188 277 E HN 0.112 nan 8.360 nan 0.000 0.445 278 I N 1.181 121.683 120.570 -0.112 0.000 3.891 278 I HA 0.047 4.217 4.170 -0.000 0.000 0.331 278 I C 0.876 176.862 176.117 -0.219 0.000 1.406 278 I CA 0.495 61.615 61.300 -0.300 0.000 1.139 278 I CB -0.158 37.566 38.000 -0.460 0.000 1.056 278 I HN 0.147 nan 8.210 nan 0.000 0.399 279 S N -1.289 114.358 115.700 -0.088 0.000 2.665 279 S HA 0.003 4.473 4.470 -0.000 0.000 0.240 279 S C 1.755 176.358 174.600 0.004 0.000 1.081 279 S CA 0.487 58.661 58.200 -0.044 0.000 0.887 279 S CB -0.072 63.108 63.200 -0.033 0.000 0.805 279 S HN 0.385 nan 8.310 nan 0.000 0.486 280 S N 2.011 117.724 115.700 0.020 0.000 2.458 280 S HA 0.121 4.591 4.470 -0.000 0.000 0.223 280 S C 1.297 175.944 174.600 0.080 0.000 1.019 280 S CA 0.508 58.735 58.200 0.044 0.000 0.937 280 S CB -0.374 62.848 63.200 0.037 0.000 0.788 280 S HN 1.022 nan 8.310 nan 0.000 0.511 281 V N -0.216 119.757 119.914 0.099 0.000 3.006 281 V HA 0.505 4.625 4.120 -0.000 0.000 0.357 281 V C 0.541 176.789 176.094 0.257 0.000 1.377 281 V CA -0.442 61.953 62.300 0.159 0.000 1.198 281 V CB -0.592 31.318 31.823 0.145 0.000 1.216 281 V HN 0.406 nan 8.190 nan 0.000 0.520 282 K N -1.227 119.309 120.400 0.228 0.000 2.665 282 K HA 0.118 4.438 4.320 -0.000 0.000 0.214 282 K C 1.357 178.166 176.600 0.348 0.000 1.032 282 K CA 0.539 57.047 56.287 0.369 0.000 1.198 282 K CB -0.793 31.796 32.500 0.148 0.000 0.941 282 K HN 0.533 nan 8.250 nan 0.000 0.491 283 H N 0.615 119.803 119.070 0.196 0.000 2.495 283 H HA 0.103 4.659 4.556 -0.000 0.000 0.287 283 H C -0.274 175.113 175.328 0.098 0.000 1.033 283 H CA 0.421 56.543 56.048 0.123 0.000 1.307 283 H CB 0.470 30.283 29.762 0.085 0.000 1.401 283 H HN 0.353 nan 8.280 nan 0.000 0.555 284 I N 2.454 123.187 120.570 0.272 0.000 2.382 284 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 284 I C -2.337 173.629 176.117 -0.251 0.000 1.007 284 I CA -2.633 58.716 61.300 0.082 0.000 1.142 284 I CB 1.571 39.627 38.000 0.093 0.000 1.289 284 I HN -0.171 nan 8.210 nan 0.000 0.453 285 P HA -0.030 nan 4.420 nan 0.000 0.296 285 P C 0.132 176.840 177.300 -0.986 0.000 1.447 285 P CA 0.951 63.758 63.100 -0.488 0.000 0.750 285 P CB 0.302 31.923 31.700 -0.132 0.000 1.451 286 E N -2.755 116.541 120.200 -1.508 0.000 2.628 286 E HA 0.046 4.396 4.350 -0.000 0.000 0.275 286 E C 0.669 176.874 176.600 -0.659 0.000 1.118 286 E CA 0.010 55.797 56.400 -1.022 0.000 1.989 286 E CB -1.060 28.290 29.700 -0.583 0.000 2.738 286 E HN -0.103 nan 8.360 nan 0.000 1.053 287 F N 2.430 122.185 119.950 -0.324 0.000 2.722 287 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 287 F C 1.489 177.348 175.800 0.099 0.000 1.175 287 F CA 0.787 58.747 58.000 -0.066 0.000 1.462 287 F CB -0.334 38.634 39.000 -0.053 0.000 1.111 287 F HN 0.179 nan 8.300 nan 0.000 0.592 288 F N -0.210 119.849 119.950 0.183 0.000 2.084 288 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 288 F C 2.176 178.046 175.800 0.115 0.000 1.111 288 F CA 0.974 59.055 58.000 0.135 0.000 1.224 288 F CB -1.453 37.611 39.000 0.106 0.000 0.991 288 F HN -0.068 nan 8.300 nan 0.000 0.471 289 R N 0.326 121.295 120.500 0.782 0.000 1.747 289 R HA 0.244 4.584 4.340 -0.000 0.000 0.136 289 R C 1.520 177.999 176.300 0.299 0.000 2.116 289 R CA -0.310 55.976 56.100 0.310 0.000 1.739 289 R CB -0.282 30.043 30.300 0.042 0.000 1.333 289 R HN 0.096 nan 8.270 nan 0.000 0.480 290 R N 0.460 121.138 120.500 0.296 0.000 4.806 290 R HA 0.044 4.384 4.340 -0.000 0.000 0.194 290 R C -0.510 175.912 176.300 0.203 0.000 2.211 290 R CA 0.771 57.024 56.100 0.254 0.000 1.801 290 R CB -0.194 30.262 30.300 0.261 0.000 1.251 290 R HN 0.478 nan 8.270 nan 0.000 0.747 291 A N -0.198 122.751 122.820 0.216 0.000 2.654 291 A HA 0.097 4.416 4.320 -0.000 0.000 0.203 291 A C 0.961 178.783 177.584 0.396 0.000 1.306 291 A CA -0.393 51.752 52.037 0.180 0.000 1.041 291 A CB 0.395 19.301 19.000 -0.156 0.000 1.217 291 A HN 0.365 nan 8.150 nan 0.000 0.510 292 K N -0.335 120.242 120.400 0.296 0.000 2.589 292 K HA 0.053 4.373 4.320 -0.000 0.000 0.218 292 K C 0.773 177.458 176.600 0.142 0.000 1.468 292 K CA 0.645 57.061 56.287 0.216 0.000 1.002 292 K CB 0.383 33.014 32.500 0.218 0.000 1.200 292 K HN 0.212 nan 8.250 nan 0.000 0.614 293 D N 2.680 123.182 120.400 0.171 0.000 2.106 293 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 293 D C -0.096 176.272 176.300 0.114 0.000 0.988 293 D CA 1.311 55.402 54.000 0.153 0.000 0.845 293 D CB -0.047 40.870 40.800 0.195 0.000 0.990 293 D HN 0.277 nan 8.370 nan 0.000 0.448 294 K N 1.308 121.781 120.400 0.120 0.000 2.166 294 K HA -0.112 4.208 4.320 -0.000 0.000 0.258 294 K C 0.293 176.837 176.600 -0.093 0.000 1.207 294 K CA 0.232 56.530 56.287 0.018 0.000 1.227 294 K CB -0.119 32.392 32.500 0.018 0.000 0.872 294 K HN 0.044 nan 8.250 nan 0.000 0.426 295 N N 1.996 120.641 118.700 -0.091 0.000 2.432 295 N HA -0.097 4.643 4.740 -0.000 0.000 0.174 295 N C -0.523 174.890 175.510 -0.161 0.000 1.037 295 N CA 0.411 53.391 53.050 -0.116 0.000 0.892 295 N CB 0.526 38.981 38.487 -0.053 0.000 1.049 295 N HN 0.669 nan 8.380 nan 0.000 0.442 296 D N 0.751 121.008 120.400 -0.238 0.000 2.456 296 D HA 0.167 4.807 4.640 -0.000 0.000 0.287 296 D C -0.807 174.969 176.300 -0.874 0.000 1.186 296 D CA -0.156 53.608 54.000 -0.395 0.000 0.916 296 D CB 0.341 40.972 40.800 -0.282 0.000 1.029 296 D HN 0.041 nan 8.370 nan 0.000 0.498 297 S N 1.284 116.667 115.700 -0.528 0.000 2.516 297 S HA -0.045 4.424 4.470 -0.000 0.000 0.285 297 S C -0.240 173.921 174.600 -0.732 0.000 1.312 297 S CA 0.451 58.377 58.200 -0.456 0.000 1.026 297 S CB 0.176 63.261 63.200 -0.192 0.000 0.801 297 S HN 0.332 nan 8.310 nan 0.000 0.504 298 F N 0.128 120.138 119.950 0.100 0.000 2.588 298 F HA 0.412 4.939 4.527 -0.000 0.000 0.314 298 F C 0.582 176.463 175.800 0.134 0.000 1.134 298 F CA -1.190 56.871 58.000 0.102 0.000 0.961 298 F CB 1.679 40.750 39.000 0.117 0.000 1.239 298 F HN 0.530 nan 8.300 nan 0.000 0.448 299 R N 1.996 122.656 120.500 0.268 0.000 2.310 299 R HA 0.235 4.575 4.340 -0.000 0.000 0.202 299 R C 0.601 177.001 176.300 0.166 0.000 0.933 299 R CA 0.867 57.061 56.100 0.158 0.000 1.054 299 R CB -0.130 30.183 30.300 0.022 0.000 0.985 299 R HN 0.768 nan 8.270 nan 0.000 0.489 300 L N -0.315 121.038 121.223 0.217 0.000 2.446 300 L HA 0.277 4.616 4.340 -0.000 0.000 0.219 300 L C 1.377 178.349 176.870 0.171 0.000 1.116 300 L CA 0.486 55.416 54.840 0.149 0.000 0.844 300 L CB 0.129 42.226 42.059 0.063 0.000 0.970 300 L HN 0.340 nan 8.230 nan 0.000 0.457 301 M N -1.015 118.734 119.600 0.248 0.000 2.556 301 M HA 0.191 4.671 4.480 -0.000 0.000 0.245 301 M C 1.131 177.471 176.300 0.066 0.000 1.128 301 M CA 0.860 56.319 55.300 0.266 0.000 1.069 301 M CB 0.396 33.293 32.600 0.495 0.000 1.469 301 M HN 0.358 nan 8.290 nan 0.000 0.494 302 G N 0.943 109.739 108.800 -0.007 0.000 2.135 302 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.183 302 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.183 302 G C -0.536 174.062 174.900 -0.502 0.000 1.004 302 G CA -0.722 44.265 45.100 -0.188 0.000 0.677 302 G HN 0.342 nan 8.290 nan 0.000 0.512 303 F N 0.874 120.921 119.950 0.163 0.000 2.500 303 F HA 0.634 5.161 4.527 -0.000 0.000 0.349 303 F C 0.842 176.591 175.800 -0.085 0.000 1.127 303 F CA -0.220 57.821 58.000 0.068 0.000 0.998 303 F CB 1.642 40.735 39.000 0.154 0.000 1.237 303 F HN 1.041 nan 8.300 nan 0.000 0.439 304 G N 2.028 110.708 108.800 -0.200 0.000 2.758 304 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 304 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 304 G C -1.696 173.081 174.900 -0.205 0.000 1.389 304 G CA -0.874 43.876 45.100 -0.584 0.000 0.845 304 G HN 1.052 nan 8.290 nan 0.000 0.572 305 H N -0.451 118.490 119.070 -0.216 0.000 3.099 305 H HA 0.507 5.063 4.556 -0.000 0.000 0.342 305 H C 1.315 176.676 175.328 0.054 0.000 1.054 305 H CA 0.054 56.136 56.048 0.058 0.000 1.328 305 H CB 0.896 30.819 29.762 0.269 0.000 1.876 305 H HN 0.810 nan 8.280 nan 0.000 0.495 306 R N 2.805 123.327 120.500 0.038 0.000 2.293 306 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 306 R C 0.160 176.533 176.300 0.121 0.000 1.091 306 R CA 1.893 58.031 56.100 0.063 0.000 1.004 306 R CB -0.754 29.532 30.300 -0.023 0.000 0.865 306 R HN 0.336 nan 8.270 nan 0.000 0.469 307 V N -0.497 119.588 119.914 0.285 0.000 2.341 307 V HA 0.047 4.167 4.120 -0.000 0.000 0.240 307 V C 0.242 176.167 176.094 -0.281 0.000 1.035 307 V CA 0.718 62.928 62.300 -0.151 0.000 1.033 307 V CB -0.353 31.149 31.823 -0.534 0.000 0.678 307 V HN 0.167 nan 8.190 nan 0.000 0.464 308 Y N 0.837 121.200 120.300 0.105 0.000 2.313 308 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 308 Y C 1.269 177.269 175.900 0.167 0.000 1.071 308 Y CA -0.552 57.565 58.100 0.029 0.000 1.169 308 Y CB 0.704 39.105 38.460 -0.098 0.000 1.192 308 Y HN -0.026 nan 8.280 nan 0.000 0.487 309 K N 1.722 122.254 120.400 0.220 0.000 1.984 309 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 309 K C 0.617 177.391 176.600 0.290 0.000 1.046 309 K CA 1.834 58.249 56.287 0.213 0.000 0.934 309 K CB 0.113 32.688 32.500 0.126 0.000 0.717 309 K HN 0.725 nan 8.250 nan 0.000 0.438 310 N N -1.185 117.604 118.700 0.149 0.000 2.407 310 N HA 0.036 4.776 4.740 -0.000 0.000 0.182 310 N C -0.395 174.963 175.510 -0.253 0.000 1.079 310 N CA 0.254 53.378 53.050 0.122 0.000 0.882 310 N CB 0.807 39.406 38.487 0.187 0.000 1.106 310 N HN 0.233 nan 8.380 nan 0.000 0.461 311 Y N -1.635 118.260 120.300 -0.676 0.000 2.604 311 Y HA 0.448 4.998 4.550 -0.000 0.000 0.331 311 Y C -1.752 173.750 175.900 -0.662 0.000 1.158 311 Y CA -1.492 56.020 58.100 -0.979 0.000 1.056 311 Y CB 0.615 38.798 38.460 -0.462 0.000 1.330 311 Y HN -0.318 nan 8.280 nan 0.000 0.457 312 D N 5.072 125.163 120.400 -0.515 0.000 2.411 312 D HA 0.263 4.903 4.640 -0.000 0.000 0.225 312 D C -1.608 174.421 176.300 -0.453 0.000 1.156 312 D CA -2.309 51.437 54.000 -0.423 0.000 0.874 312 D CB 1.498 42.343 40.800 0.074 0.000 1.034 312 D HN 0.468 nan 8.370 nan 0.000 0.502 313 P HA -0.210 nan 4.420 nan 0.000 0.217 313 P C 1.120 178.306 177.300 -0.190 0.000 1.148 313 P CA 1.035 63.920 63.100 -0.359 0.000 0.834 313 P CB 0.399 31.806 31.700 -0.489 0.000 0.783 314 R N -0.100 120.255 120.500 -0.241 0.000 2.120 314 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 314 R C 2.508 178.757 176.300 -0.085 0.000 1.123 314 R CA 1.286 57.300 56.100 -0.144 0.000 0.975 314 R CB -0.890 29.304 30.300 -0.177 0.000 0.866 314 R HN 0.164 nan 8.270 nan 0.000 0.446 315 A N 0.468 123.259 122.820 -0.049 0.000 2.121 315 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 315 A C 1.937 179.416 177.584 -0.176 0.000 1.154 315 A CA 1.436 53.463 52.037 -0.016 0.000 0.679 315 A CB -0.523 18.576 19.000 0.165 0.000 0.795 315 A HN 0.226 nan 8.150 nan 0.000 0.458 316 T N -0.195 114.287 114.554 -0.121 0.000 2.595 316 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 316 T C 1.829 176.432 174.700 -0.162 0.000 1.058 316 T CA 1.905 63.915 62.100 -0.150 0.000 1.166 316 T CB -0.504 68.307 68.868 -0.094 0.000 0.863 316 T HN 0.159 nan 8.240 nan 0.000 0.415 317 V N 1.176 121.026 119.914 -0.106 0.000 2.759 317 V HA -0.112 4.007 4.120 -0.000 0.000 0.256 317 V C 2.345 178.391 176.094 -0.080 0.000 1.080 317 V CA 1.450 63.702 62.300 -0.079 0.000 1.101 317 V CB -0.609 31.187 31.823 -0.045 0.000 0.698 317 V HN 0.384 nan 8.190 nan 0.000 0.477 318 M N 0.062 119.602 119.600 -0.099 0.000 2.200 318 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 318 M C 2.187 178.404 176.300 -0.138 0.000 1.066 318 M CA 1.711 56.977 55.300 -0.057 0.000 1.127 318 M CB -0.446 32.167 32.600 0.022 0.000 1.379 318 M HN 0.161 nan 8.290 nan 0.000 0.420 319 R N -0.174 120.058 120.500 -0.445 0.000 2.092 319 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 319 R C 1.846 178.053 176.300 -0.155 0.000 1.119 319 R CA 1.887 57.624 56.100 -0.604 0.000 0.970 319 R CB -0.206 29.546 30.300 -0.915 0.000 0.864 319 R HN 0.510 nan 8.270 nan 0.000 0.440 320 E N -0.635 119.489 120.200 -0.127 0.000 2.047 320 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 320 E C 1.894 178.520 176.600 0.043 0.000 0.987 320 E CA 1.861 58.237 56.400 -0.041 0.000 0.799 320 E CB -0.064 29.599 29.700 -0.062 0.000 0.752 320 E HN 0.343 nan 8.360 nan 0.000 0.449 321 T N 0.897 115.463 114.554 0.020 0.000 2.684 321 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 321 T C 2.087 176.829 174.700 0.071 0.000 1.036 321 T CA 1.276 63.403 62.100 0.046 0.000 1.148 321 T CB -0.682 68.206 68.868 0.034 0.000 0.863 321 T HN 0.349 nan 8.240 nan 0.000 0.436 322 C N 1.605 120.956 119.300 0.086 0.000 2.401 322 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 322 C C 2.603 177.658 174.990 0.110 0.000 1.233 322 C CA 1.380 60.465 59.018 0.111 0.000 1.753 322 C CB -1.519 26.346 27.740 0.208 0.000 2.029 322 C HN 0.666 nan 8.230 nan 0.000 0.478 323 H N 0.591 119.687 119.070 0.043 0.000 2.319 323 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 323 H C 2.108 177.449 175.328 0.022 0.000 1.092 323 H CA 2.426 58.495 56.048 0.035 0.000 1.302 323 H CB -0.440 29.335 29.762 0.022 0.000 1.373 323 H HN 0.667 nan 8.280 nan 0.000 0.497 324 E N -0.008 120.219 120.200 0.045 0.000 2.077 324 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 324 E C 2.578 179.144 176.600 -0.057 0.000 0.989 324 E CA 1.173 57.563 56.400 -0.016 0.000 0.800 324 E CB 0.050 29.784 29.700 0.056 0.000 0.746 324 E HN 0.229 nan 8.360 nan 0.000 0.452 325 V N 1.297 121.198 119.914 -0.022 0.000 2.287 325 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 325 V C 2.226 178.291 176.094 -0.048 0.000 1.053 325 V CA 1.508 63.796 62.300 -0.021 0.000 1.027 325 V CB -0.373 31.451 31.823 0.002 0.000 0.646 325 V HN 0.190 nan 8.190 nan 0.000 0.447 326 L N -0.145 121.039 121.223 -0.065 0.000 2.131 326 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 326 L C 2.224 179.028 176.870 -0.109 0.000 1.092 326 L CA 1.736 56.532 54.840 -0.074 0.000 0.759 326 L CB -0.886 41.134 42.059 -0.064 0.000 0.903 326 L HN 0.295 nan 8.230 nan 0.000 0.435 327 K N -0.863 119.430 120.400 -0.178 0.000 2.525 327 K HA -0.130 4.189 4.320 -0.000 0.000 0.192 327 K C 1.684 178.227 176.600 -0.096 0.000 1.029 327 K CA 0.483 56.663 56.287 -0.179 0.000 1.029 327 K CB 0.397 32.715 32.500 -0.304 0.000 0.814 327 K HN 0.183 nan 8.250 nan 0.000 0.503 328 E N -0.016 120.140 120.200 -0.072 0.000 2.279 328 E HA 0.087 4.437 4.350 -0.000 0.000 0.199 328 E C 0.991 177.565 176.600 -0.044 0.000 0.893 328 E CA 0.310 56.681 56.400 -0.048 0.000 0.978 328 E CB 0.010 29.689 29.700 -0.035 0.000 0.964 328 E HN 0.198 nan 8.360 nan 0.000 0.486 329 L N 1.346 122.542 121.223 -0.044 0.000 2.737 329 L HA 0.173 4.513 4.340 -0.000 0.000 0.246 329 L C 1.514 178.361 176.870 -0.039 0.000 1.153 329 L CA 0.150 54.965 54.840 -0.042 0.000 0.920 329 L CB -1.408 40.628 42.059 -0.040 0.000 1.090 329 L HN 0.322 nan 8.230 nan 0.000 0.430 330 G N 1.063 109.839 108.800 -0.040 0.000 2.730 330 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.531 330 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.531 330 G C 0.719 175.603 174.900 -0.027 0.000 1.112 330 G CA 1.097 46.176 45.100 -0.034 0.000 0.868 330 G HN 0.350 nan 8.290 nan 0.000 0.740 331 T N 1.029 115.569 114.554 -0.023 0.000 4.354 331 T HA 0.330 4.680 4.350 -0.000 0.000 0.234 331 T C 1.194 175.883 174.700 -0.018 0.000 0.798 331 T CA 1.502 63.592 62.100 -0.017 0.000 0.885 331 T CB -0.148 68.711 68.868 -0.015 0.000 1.350 331 T HN 0.609 nan 8.240 nan 0.000 0.755 332 K N 0.371 120.759 120.400 -0.020 0.000 2.613 332 K HA 0.119 4.439 4.320 -0.000 0.000 0.209 332 K C 0.585 177.175 176.600 -0.015 0.000 1.556 332 K CA 0.036 56.312 56.287 -0.019 0.000 1.017 332 K CB 0.584 33.066 32.500 -0.029 0.000 1.291 332 K HN 0.031 nan 8.250 nan 0.000 0.629 333 D N 0.365 120.755 120.400 -0.016 0.000 2.479 333 D HA 0.062 4.702 4.640 -0.000 0.000 0.218 333 D C 0.040 176.337 176.300 -0.005 0.000 1.177 333 D CA 0.234 54.226 54.000 -0.013 0.000 0.830 333 D CB 0.657 41.444 40.800 -0.023 0.000 1.014 333 D HN 0.151 nan 8.370 nan 0.000 0.503 334 D N 0.735 121.133 120.400 -0.003 0.000 2.091 334 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 334 D C 2.431 178.738 176.300 0.012 0.000 0.980 334 D CA 0.670 54.672 54.000 0.003 0.000 0.831 334 D CB -0.037 40.764 40.800 0.002 0.000 0.987 334 D HN 0.364 nan 8.370 nan 0.000 0.460 335 L N -0.391 120.840 121.223 0.014 0.000 2.129 335 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 335 L C 1.406 178.294 176.870 0.029 0.000 1.087 335 L CA 0.892 55.746 54.840 0.023 0.000 0.757 335 L CB -0.761 41.313 42.059 0.024 0.000 0.896 335 L HN -0.088 nan 8.230 nan 0.000 0.434 336 L N 1.639 122.876 121.223 0.023 0.000 2.544 336 L HA 0.068 4.408 4.340 -0.000 0.000 0.240 336 L C 1.260 178.148 176.870 0.031 0.000 1.421 336 L CA 0.789 55.644 54.840 0.025 0.000 1.206 336 L CB -1.089 40.977 42.059 0.011 0.000 1.463 336 L HN 0.404 nan 8.230 nan 0.000 0.437 337 E N -0.395 119.827 120.200 0.038 0.000 2.583 337 E HA 0.015 4.365 4.350 -0.000 0.000 0.213 337 E C 1.463 178.092 176.600 0.048 0.000 0.989 337 E CA 0.404 56.829 56.400 0.042 0.000 0.991 337 E CB 0.510 30.229 29.700 0.031 0.000 1.040 337 E HN 0.471 nan 8.360 nan 0.000 0.481 338 V N -2.590 117.358 119.914 0.057 0.000 3.129 338 V HA 0.223 4.343 4.120 -0.000 0.000 0.259 338 V C 1.965 178.125 176.094 0.110 0.000 1.116 338 V CA 1.108 63.448 62.300 0.066 0.000 1.127 338 V CB 0.166 32.043 31.823 0.088 0.000 0.742 338 V HN 0.252 nan 8.190 nan 0.000 0.474 339 A N 0.395 123.282 122.820 0.113 0.000 1.898 339 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 339 A C 2.239 179.977 177.584 0.257 0.000 1.183 339 A CA 1.839 53.986 52.037 0.182 0.000 0.622 339 A CB -0.418 18.604 19.000 0.036 0.000 0.824 339 A HN 0.511 nan 8.150 nan 0.000 0.444 340 M N -0.760 118.932 119.600 0.154 0.000 2.117 340 M HA -0.169 4.310 4.480 -0.000 0.000 0.262 340 M C 2.042 178.396 176.300 0.091 0.000 1.065 340 M CA 2.228 57.607 55.300 0.132 0.000 1.114 340 M CB -0.024 32.630 32.600 0.089 0.000 1.361 340 M HN 0.464 nan 8.290 nan 0.000 0.408 341 E N 0.401 120.634 120.200 0.055 0.000 2.046 341 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 341 E C 1.771 178.346 176.600 -0.041 0.000 0.982 341 E CA 1.473 57.865 56.400 -0.014 0.000 0.800 341 E CB -0.505 29.163 29.700 -0.053 0.000 0.756 341 E HN 0.577 nan 8.360 nan 0.000 0.449 342 L N 0.573 121.823 121.223 0.044 0.000 2.017 342 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 342 L C 2.706 179.565 176.870 -0.019 0.000 1.073 342 L CA 1.890 56.759 54.840 0.048 0.000 0.745 342 L CB -0.508 41.763 42.059 0.352 0.000 0.894 342 L HN 0.325 nan 8.230 nan 0.000 0.432 343 E N 0.603 120.833 120.200 0.050 0.000 2.023 343 E HA -0.328 4.022 4.350 -0.000 0.000 0.196 343 E C 1.908 178.463 176.600 -0.076 0.000 1.003 343 E CA 1.927 58.274 56.400 -0.089 0.000 0.809 343 E CB -0.118 29.601 29.700 0.031 0.000 0.755 343 E HN 0.388 nan 8.360 nan 0.000 0.449 344 N N 0.278 118.954 118.700 -0.040 0.000 2.132 344 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 344 N C 1.776 177.209 175.510 -0.128 0.000 1.015 344 N CA 1.865 54.883 53.050 -0.055 0.000 0.864 344 N CB -0.205 38.260 38.487 -0.037 0.000 1.006 344 N HN 0.285 nan 8.380 nan 0.000 0.430 345 I N -0.330 120.100 120.570 -0.234 0.000 2.252 345 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 345 I C 2.194 177.943 176.117 -0.613 0.000 1.102 345 I CA 1.027 62.083 61.300 -0.406 0.000 1.385 345 I CB -0.454 37.209 38.000 -0.561 0.000 1.064 345 I HN 0.213 nan 8.210 nan 0.000 0.414 346 A N 0.527 123.000 122.820 -0.579 0.000 2.121 346 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 346 A C 2.216 179.772 177.584 -0.047 0.000 1.154 346 A CA 1.147 52.949 52.037 -0.393 0.000 0.679 346 A CB -0.448 18.527 19.000 -0.042 0.000 0.795 346 A HN 0.409 nan 8.150 nan 0.000 0.458 347 L N -1.251 119.934 121.223 -0.063 0.000 2.316 347 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 347 L C 0.966 177.847 176.870 0.018 0.000 1.070 347 L CA 0.494 55.345 54.840 0.018 0.000 0.820 347 L CB -0.143 41.926 42.059 0.017 0.000 0.992 347 L HN 0.297 nan 8.230 nan 0.000 0.466 348 N N -0.781 117.907 118.700 -0.020 0.000 2.234 348 N HA 0.058 4.798 4.740 -0.000 0.000 0.227 348 N C -0.444 175.080 175.510 0.024 0.000 1.151 348 N CA 0.113 53.167 53.050 0.007 0.000 0.865 348 N CB 0.872 39.360 38.487 0.001 0.000 1.066 348 N HN 0.190 nan 8.380 nan 0.000 0.515 349 D N 1.166 121.583 120.400 0.028 0.000 2.193 349 D HA 0.235 4.875 4.640 -0.000 0.000 0.244 349 D C -1.797 174.626 176.300 0.204 0.000 1.064 349 D CA -1.926 52.144 54.000 0.116 0.000 0.845 349 D CB 2.932 43.794 40.800 0.105 0.000 1.148 349 D HN -0.161 nan 8.370 nan 0.000 0.464 350 P HA -0.181 nan 4.420 nan 0.000 0.215 350 P C 1.178 178.592 177.300 0.190 0.000 1.157 350 P CA 1.109 64.301 63.100 0.153 0.000 0.874 350 P CB -0.037 31.735 31.700 0.120 0.000 0.790 351 Y N -0.416 119.973 120.300 0.147 0.000 2.030 351 Y HA -0.270 4.280 4.550 -0.000 0.000 0.274 351 Y C 2.103 178.030 175.900 0.044 0.000 1.153 351 Y CA 1.629 59.772 58.100 0.071 0.000 1.115 351 Y CB -1.309 37.178 38.460 0.045 0.000 0.969 351 Y HN -0.183 nan 8.280 nan 0.000 0.488 352 F N 0.156 120.071 119.950 -0.059 0.000 2.046 352 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 352 F C 2.517 178.251 175.800 -0.110 0.000 1.123 352 F CA 1.900 59.815 58.000 -0.143 0.000 1.199 352 F CB -1.198 37.779 39.000 -0.039 0.000 0.972 352 F HN 0.033 nan 8.300 nan 0.000 0.474 353 I N -0.322 120.358 120.570 0.183 0.000 2.399 353 I HA -0.283 3.887 4.170 -0.000 0.000 0.254 353 I C 2.377 178.516 176.117 0.037 0.000 1.146 353 I CA 1.543 62.908 61.300 0.108 0.000 1.412 353 I CB -0.386 37.674 38.000 0.099 0.000 1.076 353 I HN 0.178 nan 8.210 nan 0.000 0.432 354 E N 1.773 121.959 120.200 -0.024 0.000 2.021 354 E HA -0.132 4.218 4.350 -0.000 0.000 0.189 354 E C 1.656 178.175 176.600 -0.134 0.000 0.980 354 E CA 1.452 57.812 56.400 -0.067 0.000 0.803 354 E CB 0.021 29.680 29.700 -0.068 0.000 0.766 354 E HN 0.234 nan 8.360 nan 0.000 0.449 355 K N 0.706 120.924 120.400 -0.303 0.000 2.469 355 K HA 0.126 4.445 4.320 -0.000 0.000 0.201 355 K C -0.635 175.838 176.600 -0.212 0.000 1.028 355 K CA -0.021 56.078 56.287 -0.313 0.000 1.170 355 K CB 0.099 32.263 32.500 -0.560 0.000 0.874 355 K HN 0.043 nan 8.250 nan 0.000 0.507 356 K N 1.423 121.766 120.400 -0.094 0.000 3.730 356 K HA -0.158 4.162 4.320 -0.000 0.000 0.276 356 K C -0.322 176.233 176.600 -0.075 0.000 0.904 356 K CA 0.125 56.432 56.287 0.033 0.000 0.741 356 K CB -0.591 31.989 32.500 0.134 0.000 1.542 356 K HN 0.158 nan 8.250 nan 0.000 0.446 357 L N 2.256 123.447 121.223 -0.054 0.000 2.998 357 L HA 0.088 4.428 4.340 -0.000 0.000 0.234 357 L C 0.377 177.383 176.870 0.228 0.000 1.350 357 L CA -0.044 54.780 54.840 -0.027 0.000 1.202 357 L CB -1.706 40.258 42.059 -0.158 0.000 1.583 357 L HN 0.267 nan 8.230 nan 0.000 0.456 358 Y N -0.468 119.991 120.300 0.265 0.000 2.683 358 Y HA 0.311 4.861 4.550 -0.000 0.000 0.340 358 Y C -2.247 173.808 175.900 0.258 0.000 1.245 358 Y CA -3.520 54.731 58.100 0.252 0.000 1.485 358 Y CB -0.944 37.637 38.460 0.202 0.000 1.328 358 Y HN 0.135 nan 8.280 nan 0.000 0.603 359 P HA 0.069 nan 4.420 nan 0.000 0.271 359 P C -0.901 176.608 177.300 0.349 0.000 1.233 359 P CA 0.048 63.151 63.100 0.006 0.000 0.764 359 P CB 0.474 31.895 31.700 -0.466 0.000 0.825 360 N N 2.240 121.107 118.700 0.278 0.000 2.491 360 N HA 0.092 4.832 4.740 -0.000 0.000 0.279 360 N C 1.066 176.793 175.510 0.362 0.000 1.236 360 N CA -0.797 52.495 53.050 0.403 0.000 0.982 360 N CB -0.450 38.271 38.487 0.390 0.000 1.194 360 N HN 0.056 nan 8.380 nan 0.000 0.582 361 V N -0.103 119.984 119.914 0.288 0.000 2.278 361 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 361 V C 1.123 177.366 176.094 0.249 0.000 1.062 361 V CA 2.395 64.840 62.300 0.242 0.000 1.038 361 V CB -0.800 31.037 31.823 0.022 0.000 0.646 361 V HN 0.634 nan 8.190 nan 0.000 0.447 362 D N -1.053 119.469 120.400 0.204 0.000 2.263 362 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 362 D C 1.782 178.085 176.300 0.005 0.000 0.971 362 D CA 1.463 55.542 54.000 0.133 0.000 0.867 362 D CB -0.223 40.663 40.800 0.143 0.000 0.929 362 D HN 0.634 nan 8.370 nan 0.000 0.492 363 F N 0.924 120.785 119.950 -0.148 0.000 2.051 363 F HA -0.272 4.255 4.527 -0.000 0.000 0.296 363 F C 2.002 177.600 175.800 -0.335 0.000 1.122 363 F CA 1.522 59.297 58.000 -0.376 0.000 1.201 363 F CB -0.665 37.940 39.000 -0.658 0.000 0.978 363 F HN -0.082 nan 8.300 nan 0.000 0.472 364 Y N -0.095 120.195 120.300 -0.017 0.000 2.242 364 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 364 Y C 2.823 178.631 175.900 -0.152 0.000 1.137 364 Y CA 1.320 59.361 58.100 -0.097 0.000 1.181 364 Y CB -1.202 37.311 38.460 0.089 0.000 0.989 364 Y HN 0.031 nan 8.280 nan 0.000 0.527 365 S N 0.006 115.723 115.700 0.028 0.000 2.353 365 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 365 S C 2.487 176.912 174.600 -0.291 0.000 1.035 365 S CA 1.328 59.486 58.200 -0.071 0.000 1.025 365 S CB -1.110 62.081 63.200 -0.016 0.000 0.902 365 S HN 0.670 nan 8.310 nan 0.000 0.440 366 G N 1.772 110.322 108.800 -0.416 0.000 2.513 366 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 366 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 366 G C 1.338 175.978 174.900 -0.434 0.000 1.160 366 G CA 1.145 45.858 45.100 -0.646 0.000 0.767 366 G HN 0.509 nan 8.290 nan 0.000 0.571 367 I N 0.474 120.824 120.570 -0.366 0.000 2.226 367 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 367 I C 2.694 178.729 176.117 -0.136 0.000 1.100 367 I CA 0.752 61.903 61.300 -0.248 0.000 1.374 367 I CB -0.214 37.596 38.000 -0.316 0.000 1.057 367 I HN 0.180 nan 8.210 nan 0.000 0.413 368 I N 0.466 120.961 120.570 -0.126 0.000 2.142 368 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 368 I C 2.456 178.541 176.117 -0.053 0.000 1.078 368 I CA 1.571 62.835 61.300 -0.060 0.000 1.343 368 I CB -0.298 37.682 38.000 -0.033 0.000 1.046 368 I HN 0.188 nan 8.210 nan 0.000 0.405 369 L N 0.340 121.484 121.223 -0.132 0.000 2.017 369 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 369 L C 2.531 179.460 176.870 0.099 0.000 1.073 369 L CA 1.536 56.341 54.840 -0.058 0.000 0.745 369 L CB -0.635 41.231 42.059 -0.322 0.000 0.894 369 L HN 0.161 nan 8.230 nan 0.000 0.432 370 K N 0.245 120.696 120.400 0.085 0.000 2.097 370 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 370 K C 2.108 178.757 176.600 0.082 0.000 1.049 370 K CA 1.338 57.735 56.287 0.184 0.000 0.933 370 K CB -0.251 32.343 32.500 0.157 0.000 0.717 370 K HN 0.282 nan 8.250 nan 0.000 0.442 371 A N 0.510 123.347 122.820 0.027 0.000 2.168 371 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 371 A C 1.637 179.223 177.584 0.003 0.000 1.152 371 A CA 0.878 52.919 52.037 0.007 0.000 0.716 371 A CB -0.234 18.759 19.000 -0.011 0.000 0.794 371 A HN 0.192 nan 8.150 nan 0.000 0.465 372 M N -0.955 118.664 119.600 0.031 0.000 2.551 372 M HA 0.196 4.676 4.480 -0.000 0.000 0.252 372 M C 1.360 177.661 176.300 0.003 0.000 1.219 372 M CA 0.568 55.880 55.300 0.019 0.000 0.978 372 M CB 0.246 32.909 32.600 0.104 0.000 1.533 372 M HN 0.574 nan 8.290 nan 0.000 0.474 373 G N 1.429 110.242 108.800 0.020 0.000 2.257 373 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 373 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 373 G C 0.279 175.283 174.900 0.173 0.000 0.984 373 G CA 0.009 45.134 45.100 0.041 0.000 0.626 373 G HN 0.504 nan 8.290 nan 0.000 0.540 374 I N 3.665 124.376 120.570 0.235 0.000 2.710 374 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 374 I C -1.157 175.019 176.117 0.098 0.000 1.181 374 I CA -1.317 60.074 61.300 0.152 0.000 1.430 374 I CB 0.669 38.803 38.000 0.224 0.000 1.367 374 I HN 0.034 nan 8.210 nan 0.000 0.577 375 P HA 0.169 nan 4.420 nan 0.000 0.288 375 P C -0.025 176.894 177.300 -0.634 0.000 1.267 375 P CA -0.509 62.474 63.100 -0.194 0.000 0.815 375 P CB 1.400 33.070 31.700 -0.049 0.000 0.989 376 S N 1.177 116.334 115.700 -0.906 0.000 2.493 376 S HA -0.137 4.333 4.470 -0.000 0.000 0.243 376 S C 1.806 175.956 174.600 -0.750 0.000 0.991 376 S CA 1.637 58.945 58.200 -1.486 0.000 0.957 376 S CB -0.751 62.010 63.200 -0.732 0.000 0.756 376 S HN 0.732 nan 8.310 nan 0.000 0.521 377 S N 0.752 116.181 115.700 -0.451 0.000 2.453 377 S HA 0.117 4.586 4.470 -0.000 0.000 0.231 377 S C 1.540 176.084 174.600 -0.094 0.000 1.005 377 S CA 0.521 58.530 58.200 -0.319 0.000 0.949 377 S CB -0.194 62.817 63.200 -0.315 0.000 0.774 377 S HN 0.282 nan 8.310 nan 0.000 0.510 378 M N 0.317 119.838 119.600 -0.132 0.000 2.465 378 M HA 0.392 4.872 4.480 -0.000 0.000 0.249 378 M C 1.221 177.618 176.300 0.162 0.000 1.130 378 M CA -0.085 55.222 55.300 0.012 0.000 1.067 378 M CB -1.173 31.398 32.600 -0.049 0.000 1.394 378 M HN 0.388 nan 8.290 nan 0.000 0.483 379 F N 0.488 120.432 119.950 -0.011 0.000 2.126 379 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 379 F C 2.239 178.014 175.800 -0.041 0.000 1.096 379 F CA 1.020 59.002 58.000 -0.029 0.000 1.255 379 F CB -0.558 38.440 39.000 -0.004 0.000 0.997 379 F HN 0.154 nan 8.300 nan 0.000 0.479 380 T N -0.082 114.591 114.554 0.198 0.000 2.857 380 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 380 T C 2.053 176.756 174.700 0.005 0.000 1.048 380 T CA 0.888 63.048 62.100 0.099 0.000 1.139 380 T CB -0.401 68.523 68.868 0.095 0.000 0.874 380 T HN 0.008 nan 8.240 nan 0.000 0.455 381 V N 1.586 121.490 119.914 -0.018 0.000 2.332 381 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 381 V C 2.328 178.380 176.094 -0.069 0.000 1.055 381 V CA 1.492 63.760 62.300 -0.053 0.000 1.038 381 V CB -0.629 31.179 31.823 -0.025 0.000 0.651 381 V HN 0.503 nan 8.190 nan 0.000 0.450 382 I N 0.263 120.791 120.570 -0.069 0.000 2.202 382 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 382 I C 2.725 178.695 176.117 -0.245 0.000 1.091 382 I CA 1.371 62.561 61.300 -0.183 0.000 1.368 382 I CB -0.705 37.209 38.000 -0.144 0.000 1.058 382 I HN 0.279 nan 8.210 nan 0.000 0.410 383 A N 1.062 123.746 122.820 -0.227 0.000 1.865 383 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 383 A C 2.561 180.051 177.584 -0.157 0.000 1.191 383 A CA 2.277 54.163 52.037 -0.252 0.000 0.623 383 A CB -1.031 17.888 19.000 -0.135 0.000 0.826 383 A HN 0.442 nan 8.150 nan 0.000 0.444 384 A N -0.708 122.064 122.820 -0.080 0.000 1.877 384 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 384 A C 2.307 179.802 177.584 -0.147 0.000 1.186 384 A CA 2.102 54.105 52.037 -0.056 0.000 0.620 384 A CB -0.633 18.446 19.000 0.131 0.000 0.822 384 A HN 0.678 nan 8.150 nan 0.000 0.443 385 M N -0.116 119.413 119.600 -0.119 0.000 2.110 385 M HA -0.247 4.232 4.480 -0.000 0.000 0.257 385 M C 2.296 178.504 176.300 -0.153 0.000 1.071 385 M CA 2.379 57.604 55.300 -0.125 0.000 1.096 385 M CB -0.351 32.126 32.600 -0.205 0.000 1.300 385 M HN 0.405 nan 8.290 nan 0.000 0.411 386 A N 0.202 122.883 122.820 -0.231 0.000 1.908 386 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 386 A C 2.050 179.554 177.584 -0.133 0.000 1.181 386 A CA 2.143 54.048 52.037 -0.219 0.000 0.627 386 A CB -0.793 18.041 19.000 -0.276 0.000 0.818 386 A HN 0.619 nan 8.150 nan 0.000 0.445 387 R N 0.082 120.398 120.500 -0.306 0.000 2.241 387 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 387 R C 1.795 177.597 176.300 -0.830 0.000 1.101 387 R CA 1.837 57.584 56.100 -0.587 0.000 0.995 387 R CB -1.481 28.316 30.300 -0.838 0.000 0.870 387 R HN 0.496 nan 8.270 nan 0.000 0.463 388 T N -0.495 113.769 114.554 -0.483 0.000 2.699 388 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 388 T C 1.732 176.430 174.700 -0.005 0.000 1.036 388 T CA 1.597 63.626 62.100 -0.119 0.000 1.147 388 T CB -0.488 68.424 68.868 0.072 0.000 0.862 388 T HN 0.168 nan 8.240 nan 0.000 0.446 389 V N 1.440 121.338 119.914 -0.027 0.000 2.295 389 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 389 V C 2.609 178.692 176.094 -0.020 0.000 1.049 389 V CA 2.441 64.728 62.300 -0.021 0.000 1.024 389 V CB -1.170 30.601 31.823 -0.088 0.000 0.648 389 V HN 0.584 nan 8.190 nan 0.000 0.447 390 G N -1.251 107.498 108.800 -0.085 0.000 2.450 390 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 390 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 390 G C 1.324 176.367 174.900 0.238 0.000 1.130 390 G CA 1.000 46.100 45.100 -0.001 0.000 0.760 390 G HN 0.620 nan 8.290 nan 0.000 0.557 391 W N 0.558 121.962 121.300 0.173 0.000 2.443 391 W HA 0.225 4.885 4.660 -0.000 0.000 0.296 391 W C 2.530 179.167 176.519 0.198 0.000 1.202 391 W CA -0.158 57.301 57.345 0.190 0.000 1.312 391 W CB -1.012 28.517 29.460 0.115 0.000 1.120 391 W HN 0.170 nan 8.180 nan 0.000 0.536 392 I N 0.673 121.447 120.570 0.340 0.000 2.163 392 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 392 I C 2.594 178.870 176.117 0.264 0.000 1.085 392 I CA 1.781 63.225 61.300 0.240 0.000 1.347 392 I CB -1.073 36.986 38.000 0.098 0.000 1.044 392 I HN -0.169 nan 8.210 nan 0.000 0.408 393 A N 0.251 123.156 122.820 0.143 0.000 1.865 393 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 393 A C 2.247 179.867 177.584 0.060 0.000 1.191 393 A CA 1.767 53.824 52.037 0.034 0.000 0.623 393 A CB -1.079 17.864 19.000 -0.095 0.000 0.826 393 A HN 0.439 nan 8.150 nan 0.000 0.444 394 H N -2.990 116.197 119.070 0.194 0.000 2.421 394 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 394 H C 1.908 177.368 175.328 0.220 0.000 1.087 394 H CA 1.691 57.853 56.048 0.190 0.000 1.330 394 H CB -0.285 29.613 29.762 0.226 0.000 1.388 394 H HN 0.824 nan 8.280 nan 0.000 0.526 395 W N 1.667 123.095 121.300 0.213 0.000 2.407 395 W HA -0.144 4.516 4.660 -0.000 0.000 0.305 395 W C 2.598 179.216 176.519 0.165 0.000 1.196 395 W CA 1.623 59.073 57.345 0.174 0.000 1.311 395 W CB -0.213 29.326 29.460 0.131 0.000 1.135 395 W HN -0.086 nan 8.180 nan 0.000 0.514 396 S N 0.096 115.929 115.700 0.222 0.000 2.368 396 S HA -0.282 4.187 4.470 -0.000 0.000 0.225 396 S C 1.676 176.244 174.600 -0.054 0.000 1.030 396 S CA 1.724 59.919 58.200 -0.009 0.000 0.999 396 S CB -0.629 62.607 63.200 0.060 0.000 0.844 396 S HN 0.503 nan 8.310 nan 0.000 0.459 397 E N 1.178 121.376 120.200 -0.005 0.000 2.058 397 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 397 E C 2.103 178.683 176.600 -0.035 0.000 0.997 397 E CA 1.171 57.558 56.400 -0.021 0.000 0.801 397 E CB -0.251 29.441 29.700 -0.013 0.000 0.746 397 E HN 0.485 nan 8.360 nan 0.000 0.450 398 M N -0.175 119.406 119.600 -0.032 0.000 2.144 398 M HA -0.244 4.236 4.480 -0.000 0.000 0.260 398 M C 1.706 177.886 176.300 -0.200 0.000 1.067 398 M CA 1.938 57.177 55.300 -0.101 0.000 1.095 398 M CB -0.193 32.340 32.600 -0.112 0.000 1.365 398 M HN 0.238 nan 8.290 nan 0.000 0.406 399 H N -0.124 118.756 119.070 -0.316 0.000 2.333 399 H HA -0.088 4.468 4.556 -0.000 0.000 0.302 399 H C 2.478 177.687 175.328 -0.197 0.000 1.075 399 H CA 2.373 58.230 56.048 -0.318 0.000 1.348 399 H CB -0.314 29.167 29.762 -0.469 0.000 1.393 399 H HN 0.596 nan 8.280 nan 0.000 0.509 400 S N 0.562 116.240 115.700 -0.037 0.000 2.380 400 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 400 S C 1.631 176.199 174.600 -0.054 0.000 1.043 400 S CA 1.810 59.984 58.200 -0.043 0.000 1.038 400 S CB -0.347 62.828 63.200 -0.041 0.000 0.872 400 S HN 0.356 nan 8.310 nan 0.000 0.456 401 D N 1.624 121.984 120.400 -0.067 0.000 2.178 401 D HA 0.181 4.821 4.640 -0.000 0.000 0.201 401 D C 1.581 177.832 176.300 -0.082 0.000 0.980 401 D CA 1.497 55.457 54.000 -0.067 0.000 0.842 401 D CB -0.545 40.215 40.800 -0.067 0.000 0.948 401 D HN 0.727 nan 8.370 nan 0.000 0.472 402 G N -0.817 107.915 108.800 -0.114 0.000 2.507 402 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.205 402 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.205 402 G C 0.460 175.253 174.900 -0.179 0.000 0.996 402 G CA 0.009 45.036 45.100 -0.121 0.000 0.776 402 G HN 0.184 nan 8.290 nan 0.000 0.532 403 M N 0.873 120.312 119.600 -0.268 0.000 2.460 403 M HA -0.162 4.318 4.480 -0.000 0.000 0.182 403 M C 0.707 176.874 176.300 -0.221 0.000 0.903 403 M CA 1.215 56.299 55.300 -0.360 0.000 0.555 403 M CB -0.447 31.827 32.600 -0.544 0.000 1.106 403 M HN 0.441 nan 8.290 nan 0.000 0.867 404 K N 3.196 123.495 120.400 -0.168 0.000 2.307 404 K HA 0.218 4.538 4.320 -0.000 0.000 0.285 404 K C -0.194 176.332 176.600 -0.123 0.000 1.073 404 K CA -0.004 56.207 56.287 -0.127 0.000 0.996 404 K CB -0.452 31.983 32.500 -0.109 0.000 0.994 404 K HN 0.656 nan 8.250 nan 0.000 0.452 405 I N 1.774 122.279 120.570 -0.108 0.000 2.993 405 I HA -0.167 4.003 4.170 -0.000 0.000 0.301 405 I C 0.748 176.814 176.117 -0.085 0.000 1.229 405 I CA 0.146 61.393 61.300 -0.089 0.000 1.435 405 I CB 0.197 38.157 38.000 -0.068 0.000 1.328 405 I HN 0.640 nan 8.210 nan 0.000 0.584 406 A N 7.163 129.938 122.820 -0.074 0.000 2.350 406 A HA 0.421 4.741 4.320 -0.000 0.000 0.293 406 A C 0.368 177.919 177.584 -0.056 0.000 1.231 406 A CA -0.340 51.653 52.037 -0.075 0.000 0.883 406 A CB -0.206 18.759 19.000 -0.059 0.000 1.133 406 A HN 0.807 nan 8.150 nan 0.000 0.533 407 R N 3.181 123.640 120.500 -0.069 0.000 2.674 407 R HA 0.231 4.571 4.340 -0.000 0.000 0.270 407 R C -2.428 173.825 176.300 -0.078 0.000 1.492 407 R CA -0.944 55.121 56.100 -0.059 0.000 1.624 407 R CB 0.785 31.049 30.300 -0.060 0.000 1.307 407 R HN 0.705 nan 8.270 nan 0.000 0.683 408 P HA 0.162 nan 4.420 nan 0.000 0.271 408 P C -0.360 176.894 177.300 -0.076 0.000 1.233 408 P CA -0.347 62.724 63.100 -0.047 0.000 0.789 408 P CB 0.960 32.702 31.700 0.070 0.000 0.951 409 R N 0.220 120.646 120.500 -0.123 0.000 2.541 409 R HA 0.401 4.741 4.340 -0.000 0.000 0.254 409 R C 0.509 176.824 176.300 0.024 0.000 1.130 409 R CA -0.451 55.574 56.100 -0.125 0.000 1.152 409 R CB 0.437 30.527 30.300 -0.351 0.000 1.222 409 R HN 0.715 nan 8.270 nan 0.000 0.579 410 Q N -0.441 119.422 119.800 0.106 0.000 2.501 410 Q HA 0.489 4.829 4.340 -0.000 0.000 0.288 410 Q C -1.189 174.953 176.000 0.237 0.000 1.051 410 Q CA -0.945 54.953 55.803 0.159 0.000 0.788 410 Q CB 1.604 30.430 28.738 0.147 0.000 1.469 410 Q HN 0.282 nan 8.270 nan 0.000 0.416 411 L N 2.999 124.373 121.223 0.250 0.000 2.297 411 L HA 0.403 4.742 4.340 -0.000 0.000 0.277 411 L C -1.579 175.393 176.870 0.169 0.000 1.040 411 L CA -0.542 54.430 54.840 0.220 0.000 0.867 411 L CB 0.242 42.419 42.059 0.196 0.000 1.244 411 L HN 0.890 nan 8.230 nan 0.000 0.433 412 Y N 4.378 124.728 120.300 0.085 0.000 2.569 412 Y HA 0.074 4.624 4.550 -0.000 0.000 0.332 412 Y C 0.642 176.562 175.900 0.033 0.000 1.120 412 Y CA 0.826 58.962 58.100 0.059 0.000 1.416 412 Y CB 0.765 39.260 38.460 0.060 0.000 1.210 412 Y HN 0.659 nan 8.280 nan 0.000 0.528 413 T N 4.026 118.191 114.554 -0.649 0.000 3.111 413 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 413 T C 0.727 175.065 174.700 -0.603 0.000 0.983 413 T CA 0.171 61.995 62.100 -0.461 0.000 0.900 413 T CB 0.183 68.905 68.868 -0.243 0.000 1.132 413 T HN 0.825 nan 8.240 nan 0.000 0.531 414 G N 0.144 108.246 108.800 -1.163 0.000 2.508 414 G HA2 0.491 4.451 3.960 -0.000 0.000 0.278 414 G HA3 0.491 4.451 3.960 -0.000 0.000 0.278 414 G C -0.489 174.298 174.900 -0.189 0.000 1.389 414 G CA -0.633 44.103 45.100 -0.607 0.000 1.050 414 G HN 0.244 nan 8.290 nan 0.000 0.522 415 Y N -0.041 120.302 120.300 0.072 0.000 2.812 415 Y HA 0.120 4.669 4.550 -0.000 0.000 0.348 415 Y C 1.120 177.167 175.900 0.245 0.000 1.274 415 Y CA 0.743 58.926 58.100 0.138 0.000 1.489 415 Y CB 0.373 38.906 38.460 0.122 0.000 1.348 415 Y HN 0.397 nan 8.280 nan 0.000 0.646 416 E N 0.924 121.344 120.200 0.367 0.000 2.250 416 E HA 0.200 4.550 4.350 -0.000 0.000 0.265 416 E C -0.584 176.135 176.600 0.199 0.000 1.033 416 E CA -1.093 55.454 56.400 0.244 0.000 0.888 416 E CB 0.416 30.217 29.700 0.167 0.000 1.151 416 E HN 0.164 nan 8.360 nan 0.000 0.412 417 K N 2.447 122.916 120.400 0.116 0.000 2.466 417 K HA -0.059 4.260 4.320 -0.000 0.000 0.278 417 K C -0.626 176.016 176.600 0.069 0.000 1.048 417 K CA 0.400 56.732 56.287 0.074 0.000 1.088 417 K CB -0.028 32.496 32.500 0.040 0.000 0.884 417 K HN 0.645 nan 8.250 nan 0.000 0.478 418 R N 2.474 123.003 120.500 0.048 0.000 2.795 418 R HA 0.429 4.769 4.340 -0.000 0.000 0.275 418 R C -0.893 175.422 176.300 0.025 0.000 0.981 418 R CA -1.015 55.096 56.100 0.019 0.000 0.917 418 R CB 1.219 31.492 30.300 -0.045 0.000 1.202 418 R HN 0.350 nan 8.270 nan 0.000 0.469 419 D N 1.448 121.861 120.400 0.021 0.000 2.304 419 D HA 0.133 4.773 4.640 -0.000 0.000 0.247 419 D C -1.000 175.341 176.300 0.069 0.000 1.089 419 D CA 0.137 54.164 54.000 0.045 0.000 0.910 419 D CB 1.251 42.062 40.800 0.018 0.000 1.199 419 D HN 0.306 nan 8.370 nan 0.000 0.426 420 F N 1.773 121.700 119.950 -0.038 0.000 2.436 420 F HA 0.351 4.878 4.527 -0.000 0.000 0.340 420 F C -0.248 175.535 175.800 -0.029 0.000 1.113 420 F CA -0.755 57.221 58.000 -0.040 0.000 1.022 420 F CB 1.126 40.105 39.000 -0.035 0.000 1.128 420 F HN 0.002 nan 8.300 nan 0.000 0.466 421 K N 4.757 124.616 120.400 -0.902 0.000 2.740 421 K HA 0.217 4.537 4.320 -0.000 0.000 0.246 421 K C -0.821 175.253 176.600 -0.876 0.000 1.021 421 K CA -0.337 55.553 56.287 -0.663 0.000 1.021 421 K CB 1.221 33.537 32.500 -0.306 0.000 1.233 421 K HN 0.567 nan 8.250 nan 0.000 0.497 422 S N 2.593 117.685 115.700 -1.013 0.000 3.116 422 S HA -0.130 4.340 4.470 -0.000 0.000 0.367 422 S C 0.870 175.305 174.600 -0.275 0.000 1.202 422 S CA 0.612 58.496 58.200 -0.527 0.000 1.018 422 S CB 0.066 63.213 63.200 -0.089 0.000 0.726 422 S HN 0.691 nan 8.310 nan 0.000 0.506 423 D N 3.128 123.414 120.400 -0.191 0.000 2.289 423 D HA 0.015 4.655 4.640 -0.000 0.000 0.207 423 D C 1.041 177.310 176.300 -0.051 0.000 0.966 423 D CA 0.511 54.447 54.000 -0.107 0.000 0.868 423 D CB 0.088 40.844 40.800 -0.073 0.000 0.943 423 D HN 0.770 nan 8.370 nan 0.000 0.514 424 I N -2.187 118.370 120.570 -0.022 0.000 3.062 424 I HA 0.374 4.544 4.170 -0.000 0.000 0.318 424 I C 0.029 176.146 176.117 0.000 0.000 1.026 424 I CA -0.768 60.533 61.300 0.001 0.000 1.096 424 I CB 1.426 39.442 38.000 0.026 0.000 1.348 424 I HN -0.384 nan 8.210 nan 0.000 0.543 425 K N 2.473 122.876 120.400 0.005 0.000 3.262 425 K HA 0.450 4.769 4.320 -0.000 0.000 0.166 425 K C -0.808 175.799 176.600 0.011 0.000 1.091 425 K CA -0.472 55.819 56.287 0.006 0.000 0.798 425 K CB 0.573 33.072 32.500 -0.002 0.000 0.953 425 K HN 0.860 nan 8.250 nan 0.000 0.588 426 R N 0.000 120.511 120.500 0.018 0.000 2.786 426 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 426 R CA 0.000 56.110 56.100 0.016 0.000 0.921 426 R CB 0.000 30.308 30.300 0.013 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535