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 3bit_1_A DATA FIRST_RESID 2 DATA SEQUENCE EELNIDFDVF KKRIELLYSK YNEFEGSPNS LLFVLGSSNA ENPYQKTTIL DATA SEQUENCE HNWLLSYEFP ATLIALVPGK VIIITSSAKA KHLQKAIDLF KDPESKITLE DATA SEQUENCE LWQRNNKEPE LNKKLFDDVI ALINSAGKTV GIPEKDSYQG KFXTEWNPVW DATA SEQUENCE EAAVKENEFN VIDISLGLSK VWEVKDVNEQ AFLSVSSKGS DKFXDLLSNE DATA SEQUENCE XVRAVDEELK ITNAKLSDKI ENKIDDVKFL KQLSPDLSAL CPPNYKFNFD DATA SEQUENCE LLDWTYSPII QSGKKFDLRV SARSTNDQLY GNGCILASCG IRYNNYCSNI DATA SEQUENCE TRTFLIDPSE EXANNYDFLL TLQKEIVTNI LKPGRTPKEV YESVIEYIEK DATA SEQUENCE TKPELVPNFT KNIGSLIGLE FRDSNFILNV KNDYRKIQRG DCFNISFGFN DATA SEQUENCE NLKDSQSANN YALQLADTVQ IPLDETEPPR FLTNYTKAKS QISFYF 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.607 176.600 0.011 0.000 1.382 2 E CA 0.000 56.403 56.400 0.006 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 E N 1.278 121.497 120.200 0.031 0.000 2.376 3 E HA 0.254 4.576 4.350 -0.048 0.000 0.254 3 E C -0.051 176.535 176.600 -0.023 0.000 1.213 3 E CA -0.326 56.110 56.400 0.061 0.000 0.945 3 E CB 0.761 30.533 29.700 0.121 0.000 1.057 3 E HN 0.425 nan 8.360 nan 0.000 0.479 4 L N 2.264 123.424 121.223 -0.106 0.000 2.453 4 L HA -0.022 4.290 4.340 -0.048 0.000 0.272 4 L C 0.427 177.176 176.870 -0.200 0.000 1.182 4 L CA -0.043 54.585 54.840 -0.353 0.000 0.858 4 L CB 0.240 41.818 42.059 -0.802 0.000 1.120 4 L HN 0.394 nan 8.230 nan 0.000 0.474 5 N N 5.073 123.686 118.700 -0.144 0.000 2.406 5 N HA 0.216 4.928 4.740 -0.048 0.000 0.269 5 N C -0.984 174.530 175.510 0.006 0.000 1.210 5 N CA 0.199 53.221 53.050 -0.048 0.000 0.966 5 N CB -0.089 38.410 38.487 0.020 0.000 1.293 5 N HN 0.368 nan 8.380 nan 0.000 0.491 6 I N 1.194 121.635 120.570 -0.216 0.000 2.465 6 I HA 0.176 4.318 4.170 -0.048 0.000 0.291 6 I C -0.153 175.597 176.117 -0.612 0.000 1.014 6 I CA -0.952 60.133 61.300 -0.359 0.000 1.093 6 I CB 1.719 39.431 38.000 -0.480 0.000 1.267 6 I HN 0.293 nan 8.210 nan 0.000 0.431 7 D N 5.985 126.210 120.400 -0.291 0.000 2.402 7 D HA 0.114 4.726 4.640 -0.048 0.000 0.235 7 D C 0.682 176.916 176.300 -0.110 0.000 1.226 7 D CA 0.010 53.911 54.000 -0.166 0.000 0.918 7 D CB 0.478 41.326 40.800 0.080 0.000 1.043 7 D HN 0.275 nan 8.370 nan 0.000 0.506 8 F N 1.449 121.458 119.950 0.098 0.000 2.293 8 F HA -0.080 4.419 4.527 -0.047 0.000 0.300 8 F C 2.036 177.891 175.800 0.093 0.000 1.086 8 F CA 0.325 58.417 58.000 0.153 0.000 1.375 8 F CB -0.127 38.948 39.000 0.124 0.000 1.045 8 F HN 0.287 nan 8.300 nan 0.000 0.516 9 D N -0.018 120.487 120.400 0.175 0.000 2.144 9 D HA -0.112 4.499 4.640 -0.048 0.000 0.200 9 D C 2.593 178.909 176.300 0.027 0.000 0.978 9 D CA 1.026 55.058 54.000 0.053 0.000 0.833 9 D CB -0.540 40.280 40.800 0.032 0.000 0.961 9 D HN 0.114 nan 8.370 nan 0.000 0.470 10 V N 1.102 121.053 119.914 0.062 0.000 2.307 10 V HA -0.219 3.872 4.120 -0.048 0.000 0.245 10 V C 2.166 178.253 176.094 -0.011 0.000 1.045 10 V CA 1.145 63.454 62.300 0.015 0.000 1.024 10 V CB -0.538 31.305 31.823 0.034 0.000 0.651 10 V HN 0.063 nan 8.190 nan 0.000 0.449 11 F N 1.546 121.452 119.950 -0.075 0.000 2.063 11 F HA -0.283 4.216 4.527 -0.047 0.000 0.298 11 F C 2.454 178.250 175.800 -0.006 0.000 1.109 11 F CA 2.513 60.487 58.000 -0.044 0.000 1.212 11 F CB -0.511 38.548 39.000 0.097 0.000 0.973 11 F HN 0.047 nan 8.300 nan 0.000 0.480 12 K N 0.489 120.763 120.400 -0.209 0.000 2.026 12 K HA -0.258 4.033 4.320 -0.048 0.000 0.208 12 K C 2.410 178.859 176.600 -0.252 0.000 1.048 12 K CA 1.817 57.845 56.287 -0.431 0.000 0.929 12 K CB -0.387 31.735 32.500 -0.630 0.000 0.713 12 K HN 0.310 nan 8.250 nan 0.000 0.439 13 K N 0.560 120.859 120.400 -0.168 0.000 2.044 13 K HA -0.216 4.075 4.320 -0.048 0.000 0.210 13 K C 2.107 178.644 176.600 -0.106 0.000 1.049 13 K CA 1.815 58.040 56.287 -0.104 0.000 0.927 13 K CB -0.025 32.434 32.500 -0.068 0.000 0.713 13 K HN 0.145 nan 8.250 nan 0.000 0.443 14 R N 0.039 120.396 120.500 -0.238 0.000 2.090 14 R HA -0.006 4.306 4.340 -0.048 0.000 0.228 14 R C 2.369 178.571 176.300 -0.163 0.000 1.110 14 R CA 0.882 56.723 56.100 -0.432 0.000 0.973 14 R CB -0.226 29.366 30.300 -1.181 0.000 0.869 14 R HN 0.227 nan 8.270 nan 0.000 0.440 15 I N 1.804 122.280 120.570 -0.158 0.000 2.264 15 I HA -0.255 3.886 4.170 -0.048 0.000 0.248 15 I C 1.852 178.030 176.117 0.102 0.000 1.111 15 I CA 1.703 62.983 61.300 -0.033 0.000 1.382 15 I CB -0.657 37.203 38.000 -0.235 0.000 1.060 15 I HN 0.276 nan 8.210 nan 0.000 0.418 16 E N -0.211 120.029 120.200 0.067 0.000 2.158 16 E HA -0.184 4.138 4.350 -0.048 0.000 0.191 16 E C 2.071 178.784 176.600 0.189 0.000 0.982 16 E CA 0.392 56.863 56.400 0.119 0.000 0.823 16 E CB -0.070 29.657 29.700 0.045 0.000 0.766 16 E HN 0.214 nan 8.360 nan 0.000 0.468 17 L N 1.498 122.835 121.223 0.190 0.000 1.989 17 L HA -0.179 4.132 4.340 -0.048 0.000 0.211 17 L C 2.074 179.133 176.870 0.314 0.000 1.071 17 L CA 1.564 56.560 54.840 0.259 0.000 0.749 17 L CB -0.611 41.658 42.059 0.349 0.000 0.890 17 L HN 0.165 nan 8.230 nan 0.000 0.431 18 L N -1.748 119.720 121.223 0.409 0.000 2.012 18 L HA -0.303 4.008 4.340 -0.048 0.000 0.210 18 L C 2.559 179.643 176.870 0.355 0.000 1.073 18 L CA 1.946 57.036 54.840 0.415 0.000 0.748 18 L CB -0.472 41.879 42.059 0.487 0.000 0.891 18 L HN 0.422 nan 8.230 nan 0.000 0.431 19 Y N 0.333 120.771 120.300 0.231 0.000 2.224 19 Y HA -0.302 4.219 4.550 -0.048 0.000 0.289 19 Y C 2.937 178.797 175.900 -0.068 0.000 1.146 19 Y CA 1.863 60.062 58.100 0.164 0.000 1.182 19 Y CB -0.065 38.474 38.460 0.132 0.000 0.983 19 Y HN 0.380 nan 8.280 nan 0.000 0.524 20 S N -1.065 114.697 115.700 0.104 0.000 2.515 20 S HA -0.064 4.378 4.470 -0.048 0.000 0.231 20 S C 1.627 176.167 174.600 -0.101 0.000 0.987 20 S CA 0.722 58.916 58.200 -0.010 0.000 0.936 20 S CB -0.087 63.159 63.200 0.078 0.000 0.766 20 S HN 0.282 nan 8.310 nan 0.000 0.528 21 K N 0.626 120.962 120.400 -0.107 0.000 2.399 21 K HA 0.205 4.497 4.320 -0.048 0.000 0.196 21 K C 1.757 178.082 176.600 -0.458 0.000 1.117 21 K CA 0.772 56.976 56.287 -0.138 0.000 0.965 21 K CB -0.600 31.936 32.500 0.061 0.000 0.983 21 K HN 0.737 nan 8.250 nan 0.000 0.531 22 Y N 0.837 120.722 120.300 -0.691 0.000 2.352 22 Y HA -0.018 4.504 4.550 -0.047 0.000 0.292 22 Y C 1.096 176.517 175.900 -0.798 0.000 1.136 22 Y CA 1.168 58.471 58.100 -1.328 0.000 1.227 22 Y CB -0.767 37.153 38.460 -0.900 0.000 0.991 22 Y HN -0.056 nan 8.280 nan 0.000 0.545 23 N N 0.615 118.861 118.700 -0.756 0.000 2.443 23 N HA -0.099 4.612 4.740 -0.048 0.000 0.184 23 N C 0.851 176.241 175.510 -0.200 0.000 1.037 23 N CA 1.392 54.186 53.050 -0.427 0.000 0.896 23 N CB -0.107 38.085 38.487 -0.491 0.000 0.959 23 N HN 0.535 nan 8.380 nan 0.000 0.442 24 E N -0.763 119.326 120.200 -0.185 0.000 2.481 24 E HA 0.119 4.441 4.350 -0.048 0.000 0.198 24 E C -0.406 176.292 176.600 0.163 0.000 1.027 24 E CA -0.270 56.118 56.400 -0.019 0.000 0.900 24 E CB 0.208 29.897 29.700 -0.018 0.000 0.993 24 E HN 0.114 nan 8.360 nan 0.000 0.482 25 F N 2.121 122.075 119.950 0.007 0.000 2.589 25 F HA -0.023 4.476 4.527 -0.047 0.000 0.352 25 F C 1.248 177.046 175.800 -0.005 0.000 1.168 25 F CA -0.885 57.118 58.000 0.005 0.000 1.353 25 F CB -0.036 38.980 39.000 0.027 0.000 1.116 25 F HN -0.011 nan 8.300 nan 0.000 0.608 26 E N 0.806 121.101 120.200 0.158 0.000 2.529 26 E HA 0.210 4.532 4.350 -0.048 0.000 0.259 26 E C 1.103 177.754 176.600 0.085 0.000 0.966 26 E CA 0.893 57.334 56.400 0.069 0.000 0.937 26 E CB -0.027 29.671 29.700 -0.003 0.000 0.923 26 E HN 0.838 nan 8.360 nan 0.000 0.468 27 G N 3.226 112.061 108.800 0.059 0.000 2.179 27 G HA2 -0.366 3.565 3.960 -0.048 0.000 0.260 27 G HA3 -0.366 3.565 3.960 -0.048 0.000 0.260 27 G C 0.291 175.231 174.900 0.066 0.000 0.977 27 G CA 0.269 45.401 45.100 0.054 0.000 0.641 27 G HN 1.157 nan 8.290 nan 0.000 0.533 28 S N 0.196 115.945 115.700 0.081 0.000 3.436 28 S HA -0.123 4.318 4.470 -0.048 0.000 0.393 28 S C -1.500 173.141 174.600 0.068 0.000 0.914 28 S CA 0.909 59.141 58.200 0.054 0.000 1.317 28 S CB -0.948 62.261 63.200 0.015 0.000 0.920 28 S HN 0.969 nan 8.310 nan 0.000 0.564 29 P HA 0.169 nan 4.420 nan 0.000 0.268 29 P C 0.535 177.939 177.300 0.172 0.000 1.205 29 P CA -0.187 62.988 63.100 0.124 0.000 0.771 29 P CB 0.455 32.227 31.700 0.121 0.000 0.858 30 N N 0.045 118.819 118.700 0.123 0.000 2.270 30 N HA -0.031 4.681 4.740 -0.048 0.000 0.181 30 N C 0.070 175.709 175.510 0.216 0.000 1.016 30 N CA 0.912 54.046 53.050 0.139 0.000 0.870 30 N CB 0.102 38.643 38.487 0.090 0.000 0.979 30 N HN 0.334 nan 8.380 nan 0.000 0.431 31 S N -0.552 115.194 115.700 0.077 0.000 2.564 31 S HA 0.529 4.970 4.470 -0.048 0.000 0.274 31 S C -1.167 173.250 174.600 -0.304 0.000 1.124 31 S CA -0.835 57.310 58.200 -0.092 0.000 0.869 31 S CB 1.945 65.102 63.200 -0.072 0.000 1.105 31 S HN -0.023 nan 8.310 nan 0.000 0.472 32 L N 2.118 123.065 121.223 -0.460 0.000 2.334 32 L HA 0.728 5.039 4.340 -0.048 0.000 0.273 32 L C -1.343 175.283 176.870 -0.405 0.000 1.013 32 L CA -0.984 53.578 54.840 -0.464 0.000 0.816 32 L CB 1.513 43.318 42.059 -0.423 0.000 1.278 32 L HN 0.432 nan 8.230 nan 0.000 0.431 33 L N 2.905 123.749 121.223 -0.632 0.000 2.482 33 L HA 0.591 4.903 4.340 -0.048 0.000 0.269 33 L C -1.681 174.760 176.870 -0.714 0.000 0.967 33 L CA 0.045 54.570 54.840 -0.524 0.000 0.851 33 L CB 1.473 43.252 42.059 -0.467 0.000 1.242 33 L HN 0.248 nan 8.230 nan 0.000 0.404 34 F N 4.783 124.626 119.950 -0.179 0.000 2.518 34 F HA 0.725 5.224 4.527 -0.048 0.000 0.323 34 F C -0.264 175.405 175.800 -0.219 0.000 1.129 34 F CA -0.917 57.008 58.000 -0.125 0.000 0.920 34 F CB 2.245 41.245 39.000 -0.000 0.000 1.160 34 F HN 0.109 nan 8.300 nan 0.000 0.440 35 V N 4.983 124.835 119.914 -0.103 0.000 2.483 35 V HA 0.501 4.592 4.120 -0.048 0.000 0.297 35 V C -1.298 174.622 176.094 -0.289 0.000 1.027 35 V CA -0.648 61.496 62.300 -0.260 0.000 0.855 35 V CB 1.977 33.469 31.823 -0.552 0.000 0.995 35 V HN 0.509 nan 8.190 nan 0.000 0.424 36 L N 5.248 126.180 121.223 -0.485 0.000 2.372 36 L HA 0.894 5.205 4.340 -0.048 0.000 0.274 36 L C 0.389 176.791 176.870 -0.780 0.000 0.988 36 L CA 0.342 54.611 54.840 -0.952 0.000 0.833 36 L CB 1.131 42.659 42.059 -0.886 0.000 1.236 36 L HN 0.617 nan 8.230 nan 0.000 0.410 37 G N 3.041 111.466 108.800 -0.625 0.000 3.311 37 G HA2 0.218 4.149 3.960 -0.048 0.000 0.169 37 G HA3 0.218 4.149 3.960 -0.048 0.000 0.169 37 G C -0.472 174.345 174.900 -0.138 0.000 1.852 37 G CA -0.218 44.778 45.100 -0.173 0.000 1.010 37 G HN 0.619 nan 8.290 nan 0.000 0.530 38 S N 0.425 116.149 115.700 0.041 0.000 2.545 38 S HA 0.418 4.859 4.470 -0.048 0.000 0.275 38 S C 0.540 175.191 174.600 0.084 0.000 1.299 38 S CA -0.489 57.735 58.200 0.040 0.000 1.048 38 S CB 1.190 64.431 63.200 0.068 0.000 0.938 38 S HN 0.771 nan 8.310 nan 0.000 0.496 39 S N 2.852 118.567 115.700 0.025 0.000 2.560 39 S HA 0.191 4.632 4.470 -0.048 0.000 0.284 39 S C -0.174 174.448 174.600 0.037 0.000 1.327 39 S CA -0.713 57.512 58.200 0.041 0.000 1.055 39 S CB 0.115 63.312 63.200 -0.005 0.000 0.868 39 S HN 0.691 nan 8.310 nan 0.000 0.506 40 N N 0.528 119.245 118.700 0.028 0.000 2.504 40 N HA 0.464 5.176 4.740 -0.048 0.000 0.280 40 N C 0.420 175.897 175.510 -0.055 0.000 1.052 40 N CA -0.340 52.703 53.050 -0.012 0.000 0.887 40 N CB 1.413 39.890 38.487 -0.017 0.000 1.323 40 N HN 0.669 nan 8.380 nan 0.000 0.509 41 A N 2.869 125.656 122.820 -0.056 0.000 2.070 41 A HA -0.070 4.221 4.320 -0.048 0.000 0.220 41 A C 1.295 178.819 177.584 -0.101 0.000 1.159 41 A CA 1.190 53.178 52.037 -0.080 0.000 0.656 41 A CB -0.035 18.934 19.000 -0.051 0.000 0.800 41 A HN 0.660 nan 8.150 nan 0.000 0.453 42 E N -0.584 119.569 120.200 -0.078 0.000 2.479 42 E HA 0.026 4.347 4.350 -0.048 0.000 0.193 42 E C 0.130 176.678 176.600 -0.086 0.000 1.049 42 E CA 0.104 56.463 56.400 -0.069 0.000 0.870 42 E CB -0.133 29.543 29.700 -0.040 0.000 0.944 42 E HN 0.766 nan 8.360 nan 0.000 0.492 43 N N 0.807 119.432 118.700 -0.124 0.000 2.673 43 N HA 0.089 4.801 4.740 -0.048 0.000 0.265 43 N C -2.349 173.033 175.510 -0.214 0.000 1.709 43 N CA -0.939 52.028 53.050 -0.138 0.000 0.792 43 N CB 1.009 39.437 38.487 -0.097 0.000 1.286 43 N HN -0.171 nan 8.380 nan 0.000 0.506 44 P HA 0.118 nan 4.420 nan 0.000 0.262 44 P C -0.369 176.647 177.300 -0.474 0.000 1.304 44 P CA 0.351 63.154 63.100 -0.495 0.000 0.859 44 P CB -0.327 30.972 31.700 -0.668 0.000 1.310 45 Y N -0.379 119.928 120.300 0.010 0.000 2.720 45 Y HA 0.290 4.811 4.550 -0.048 0.000 0.268 45 Y C 0.999 176.915 175.900 0.026 0.000 1.142 45 Y CA -0.843 57.266 58.100 0.015 0.000 1.193 45 Y CB 0.248 38.737 38.460 0.047 0.000 1.176 45 Y HN -0.082 nan 8.280 nan 0.000 0.542 46 Q N 0.965 120.825 119.800 0.100 0.000 2.373 46 Q HA 0.059 4.370 4.340 -0.048 0.000 0.255 46 Q C 0.957 177.061 176.000 0.172 0.000 0.980 46 Q CA -0.289 55.570 55.803 0.093 0.000 0.882 46 Q CB 1.077 29.791 28.738 -0.040 0.000 1.249 46 Q HN 0.262 nan 8.270 nan 0.000 0.438 47 K N 1.029 121.559 120.400 0.218 0.000 2.103 47 K HA -0.137 4.154 4.320 -0.048 0.000 0.207 47 K C 1.863 178.669 176.600 0.344 0.000 1.048 47 K CA 1.605 58.089 56.287 0.329 0.000 0.930 47 K CB -0.255 32.444 32.500 0.331 0.000 0.716 47 K HN 0.635 nan 8.250 nan 0.000 0.444 48 T N 0.913 115.661 114.554 0.322 0.000 2.777 48 T HA -0.094 4.228 4.350 -0.048 0.000 0.266 48 T C 1.929 176.611 174.700 -0.029 0.000 1.040 48 T CA 1.761 64.001 62.100 0.234 0.000 1.141 48 T CB -0.256 68.769 68.868 0.262 0.000 0.868 48 T HN 0.289 nan 8.240 nan 0.000 0.444 49 T N 2.602 117.169 114.554 0.022 0.000 2.708 49 T HA -0.042 4.279 4.350 -0.048 0.000 0.266 49 T C 1.941 176.615 174.700 -0.043 0.000 1.037 49 T CA 0.795 62.854 62.100 -0.069 0.000 1.146 49 T CB -0.290 68.597 68.868 0.032 0.000 0.865 49 T HN 0.189 nan 8.240 nan 0.000 0.435 50 I N 1.131 121.678 120.570 -0.039 0.000 2.208 50 I HA -0.096 4.045 4.170 -0.048 0.000 0.245 50 I C 2.357 178.296 176.117 -0.297 0.000 1.097 50 I CA 1.007 62.160 61.300 -0.244 0.000 1.363 50 I CB -1.495 36.274 38.000 -0.385 0.000 1.051 50 I HN 0.217 nan 8.210 nan 0.000 0.413 51 L N 0.533 121.724 121.223 -0.053 0.000 2.012 51 L HA -0.255 4.056 4.340 -0.048 0.000 0.210 51 L C 2.641 179.615 176.870 0.173 0.000 1.073 51 L CA 2.002 56.928 54.840 0.143 0.000 0.748 51 L CB -0.795 41.255 42.059 -0.016 0.000 0.891 51 L HN 0.199 nan 8.230 nan 0.000 0.431 52 H N -0.171 118.864 119.070 -0.058 0.000 2.352 52 H HA -0.098 4.430 4.556 -0.047 0.000 0.299 52 H C 2.172 177.475 175.328 -0.041 0.000 1.097 52 H CA 1.682 57.699 56.048 -0.052 0.000 1.311 52 H CB -0.459 29.292 29.762 -0.019 0.000 1.377 52 H HN 0.401 nan 8.280 nan 0.000 0.504 53 N N -0.440 118.291 118.700 0.052 0.000 2.120 53 N HA -0.163 4.549 4.740 -0.048 0.000 0.188 53 N C 1.819 177.297 175.510 -0.053 0.000 1.024 53 N CA 0.966 53.968 53.050 -0.080 0.000 0.852 53 N CB -0.651 37.719 38.487 -0.194 0.000 1.003 53 N HN 0.409 nan 8.380 nan 0.000 0.424 54 W N 1.965 123.128 121.300 -0.230 0.000 2.355 54 W HA 0.037 4.668 4.660 -0.049 0.000 0.309 54 W C 2.001 178.531 176.519 0.019 0.000 1.206 54 W CA 0.918 58.182 57.345 -0.135 0.000 1.284 54 W CB -0.581 28.780 29.460 -0.167 0.000 1.145 54 W HN -0.032 nan 8.180 nan 0.000 0.502 55 L N -0.375 120.888 121.223 0.067 0.000 2.027 55 L HA -0.161 4.150 4.340 -0.048 0.000 0.206 55 L C 2.027 178.906 176.870 0.015 0.000 1.074 55 L CA 1.285 56.147 54.840 0.037 0.000 0.745 55 L CB -0.689 41.483 42.059 0.189 0.000 0.898 55 L HN 0.029 nan 8.230 nan 0.000 0.433 56 L N -1.889 119.287 121.223 -0.078 0.000 2.878 56 L HA 0.141 4.452 4.340 -0.048 0.000 0.253 56 L C 1.271 178.103 176.870 -0.062 0.000 1.135 56 L CA 0.531 55.297 54.840 -0.124 0.000 0.943 56 L CB 0.547 42.465 42.059 -0.234 0.000 1.307 56 L HN 0.354 nan 8.230 nan 0.000 0.545 57 S N -1.151 114.456 115.700 -0.155 0.000 3.270 57 S HA -0.279 4.163 4.470 -0.048 0.000 0.293 57 S C -0.281 173.921 174.600 -0.663 0.000 1.278 57 S CA 1.144 59.113 58.200 -0.385 0.000 1.038 57 S CB -2.362 60.559 63.200 -0.466 0.000 1.218 57 S HN 0.460 nan 8.310 nan 0.000 0.659 58 Y N 0.590 120.882 120.300 -0.014 0.000 2.513 58 Y HA 0.636 5.157 4.550 -0.049 0.000 0.340 58 Y C -0.053 175.960 175.900 0.187 0.000 1.055 58 Y CA -0.997 57.128 58.100 0.042 0.000 1.020 58 Y CB 1.270 39.774 38.460 0.073 0.000 1.301 58 Y HN 0.357 nan 8.280 nan 0.000 0.453 59 E N 2.359 122.727 120.200 0.280 0.000 2.289 59 E HA 0.292 4.614 4.350 -0.048 0.000 0.278 59 E C -1.561 175.260 176.600 0.369 0.000 1.032 59 E CA -0.283 56.300 56.400 0.305 0.000 0.854 59 E CB 0.517 30.266 29.700 0.081 0.000 1.046 59 E HN 0.445 nan 8.360 nan 0.000 0.409 60 F N 6.495 126.624 119.950 0.298 0.000 2.293 60 F HA 0.329 4.828 4.527 -0.047 0.000 0.370 60 F C -2.043 173.757 175.800 -0.001 0.000 1.090 60 F CA -2.472 55.591 58.000 0.105 0.000 1.133 60 F CB 1.024 40.018 39.000 -0.009 0.000 1.360 60 F HN 0.344 nan 8.300 nan 0.000 0.489 61 P HA 0.170 nan 4.420 nan 0.000 0.270 61 P C -0.207 176.949 177.300 -0.241 0.000 1.223 61 P CA 0.139 63.148 63.100 -0.152 0.000 0.785 61 P CB 0.709 32.334 31.700 -0.124 0.000 0.923 62 A N -0.214 122.317 122.820 -0.481 0.000 2.610 62 A HA -0.118 4.174 4.320 -0.048 0.000 0.299 62 A C 0.090 177.100 177.584 -0.957 0.000 1.487 62 A CA 1.144 52.659 52.037 -0.869 0.000 0.743 62 A CB -2.597 16.256 19.000 -0.245 0.000 1.070 62 A HN 0.459 nan 8.150 nan 0.000 0.439 63 T N -0.188 113.803 114.554 -0.938 0.000 2.971 63 T HA 0.596 4.918 4.350 -0.048 0.000 0.304 63 T C -0.465 174.116 174.700 -0.198 0.000 1.038 63 T CA -0.158 61.753 62.100 -0.316 0.000 1.007 63 T CB 1.717 70.579 68.868 -0.009 0.000 1.055 63 T HN 1.067 nan 8.240 nan 0.000 0.451 64 L N 4.228 125.478 121.223 0.044 0.000 2.317 64 L HA 0.763 5.074 4.340 -0.048 0.000 0.281 64 L C -1.385 175.463 176.870 -0.037 0.000 1.024 64 L CA -0.848 53.995 54.840 0.006 0.000 0.810 64 L CB 0.696 42.787 42.059 0.054 0.000 1.240 64 L HN 0.646 nan 8.230 nan 0.000 0.427 65 I N 4.941 125.507 120.570 -0.006 0.000 2.466 65 I HA 0.616 4.757 4.170 -0.048 0.000 0.289 65 I C -0.405 175.743 176.117 0.052 0.000 1.026 65 I CA -0.522 60.781 61.300 0.005 0.000 1.078 65 I CB 1.948 39.967 38.000 0.031 0.000 1.249 65 I HN 0.683 nan 8.210 nan 0.000 0.429 66 A N 6.896 129.687 122.820 -0.049 0.000 2.355 66 A HA 0.880 5.171 4.320 -0.048 0.000 0.317 66 A C -1.224 176.334 177.584 -0.042 0.000 1.094 66 A CA -0.456 51.545 52.037 -0.060 0.000 0.764 66 A CB 1.203 20.134 19.000 -0.115 0.000 1.230 66 A HN 0.570 nan 8.150 nan 0.000 0.448 67 L N 2.624 123.828 121.223 -0.032 0.000 2.305 67 L HA 0.630 4.942 4.340 -0.048 0.000 0.284 67 L C 0.099 176.977 176.870 0.012 0.000 1.013 67 L CA -0.310 54.529 54.840 -0.001 0.000 0.819 67 L CB 1.716 43.778 42.059 0.005 0.000 1.227 67 L HN 0.687 nan 8.230 nan 0.000 0.417 68 V N 1.527 121.514 119.914 0.122 0.000 3.074 68 V HA 0.776 4.868 4.120 -0.048 0.000 0.314 68 V C -2.630 173.652 176.094 0.313 0.000 1.117 68 V CA -2.898 59.507 62.300 0.174 0.000 1.014 68 V CB 1.792 33.678 31.823 0.105 0.000 1.057 68 V HN 0.496 nan 8.190 nan 0.000 0.438 69 P HA 0.249 nan 4.420 nan 0.000 0.258 69 P C 0.968 178.426 177.300 0.263 0.000 1.172 69 P CA 2.124 65.405 63.100 0.300 0.000 0.762 69 P CB 0.407 32.197 31.700 0.150 0.000 0.764 70 G N 2.027 111.010 108.800 0.305 0.000 2.184 70 G HA2 -0.285 3.646 3.960 -0.048 0.000 0.264 70 G HA3 -0.285 3.646 3.960 -0.048 0.000 0.264 70 G C 0.133 175.014 174.900 -0.032 0.000 0.975 70 G CA 0.207 45.351 45.100 0.073 0.000 0.642 70 G HN 0.606 nan 8.290 nan 0.000 0.536 71 K N -0.538 119.854 120.400 -0.014 0.000 2.550 71 K HA 0.534 4.826 4.320 -0.048 0.000 0.252 71 K C -0.807 175.728 176.600 -0.108 0.000 0.943 71 K CA -0.715 55.524 56.287 -0.080 0.000 0.806 71 K CB 2.738 35.226 32.500 -0.020 0.000 1.289 71 K HN 0.088 nan 8.250 nan 0.000 0.435 72 V N 4.861 124.639 119.914 -0.226 0.000 2.398 72 V HA 0.466 4.557 4.120 -0.048 0.000 0.286 72 V C -0.275 175.660 176.094 -0.265 0.000 1.026 72 V CA -0.867 61.296 62.300 -0.229 0.000 0.868 72 V CB 1.285 32.916 31.823 -0.320 0.000 0.982 72 V HN 0.558 nan 8.190 nan 0.000 0.443 73 I N 5.955 126.351 120.570 -0.291 0.000 2.404 73 I HA 0.526 4.668 4.170 -0.048 0.000 0.293 73 I C -0.225 175.659 176.117 -0.388 0.000 0.992 73 I CA -0.725 60.277 61.300 -0.497 0.000 1.149 73 I CB 1.710 39.256 38.000 -0.756 0.000 1.315 73 I HN 0.462 nan 8.210 nan 0.000 0.446 74 I N 6.780 127.124 120.570 -0.377 0.000 2.410 74 I HA 0.427 4.568 4.170 -0.048 0.000 0.286 74 I C -0.260 175.761 176.117 -0.161 0.000 1.009 74 I CA -0.470 60.694 61.300 -0.227 0.000 1.111 74 I CB 1.814 39.706 38.000 -0.181 0.000 1.262 74 I HN 0.315 nan 8.210 nan 0.000 0.443 75 I N 5.641 126.173 120.570 -0.063 0.000 2.304 75 I HA 0.430 4.572 4.170 -0.048 0.000 0.291 75 I C 0.224 176.418 176.117 0.128 0.000 1.018 75 I CA 0.125 61.481 61.300 0.095 0.000 1.260 75 I CB 1.561 39.672 38.000 0.186 0.000 1.390 75 I HN 0.570 nan 8.210 nan 0.000 0.475 76 T N 3.228 117.855 114.554 0.121 0.000 2.739 76 T HA 0.313 4.635 4.350 -0.048 0.000 0.303 76 T C -0.426 174.330 174.700 0.093 0.000 1.389 76 T CA -0.508 61.657 62.100 0.108 0.000 1.001 76 T CB 1.504 70.435 68.868 0.106 0.000 1.436 76 T HN 0.651 nan 8.240 nan 0.000 0.500 77 S N 1.069 116.810 115.700 0.069 0.000 2.580 77 S HA 0.217 4.658 4.470 -0.048 0.000 0.266 77 S C 1.735 176.340 174.600 0.008 0.000 1.354 77 S CA 0.561 58.782 58.200 0.034 0.000 1.008 77 S CB 0.794 63.999 63.200 0.008 0.000 0.898 77 S HN 0.827 nan 8.310 nan 0.000 0.555 78 S N 2.102 117.797 115.700 -0.009 0.000 2.359 78 S HA -0.188 4.253 4.470 -0.048 0.000 0.223 78 S C 2.175 176.725 174.600 -0.083 0.000 1.039 78 S CA 1.740 59.922 58.200 -0.030 0.000 1.042 78 S CB -1.375 61.809 63.200 -0.028 0.000 0.915 78 S HN 1.085 nan 8.310 nan 0.000 0.439 79 A N 1.048 123.799 122.820 -0.115 0.000 1.908 79 A HA -0.127 4.165 4.320 -0.048 0.000 0.218 79 A C 2.150 179.477 177.584 -0.428 0.000 1.181 79 A CA 1.834 53.734 52.037 -0.228 0.000 0.627 79 A CB -0.583 18.312 19.000 -0.175 0.000 0.818 79 A HN 0.669 nan 8.150 nan 0.000 0.445 80 K N -0.442 119.822 120.400 -0.227 0.000 2.103 80 K HA 0.059 4.351 4.320 -0.048 0.000 0.204 80 K C 2.248 178.880 176.600 0.054 0.000 1.052 80 K CA 0.904 57.146 56.287 -0.075 0.000 0.945 80 K CB -0.275 32.314 32.500 0.148 0.000 0.722 80 K HN 0.429 nan 8.250 nan 0.000 0.443 81 A N 1.989 124.809 122.820 -0.001 0.000 1.972 81 A HA -0.180 4.111 4.320 -0.048 0.000 0.219 81 A C 1.821 179.394 177.584 -0.018 0.000 1.169 81 A CA 1.370 53.414 52.037 0.012 0.000 0.635 81 A CB -0.245 18.763 19.000 0.013 0.000 0.810 81 A HN 0.163 nan 8.150 nan 0.000 0.446 82 K N -0.889 119.450 120.400 -0.101 0.000 2.147 82 K HA -0.160 4.132 4.320 -0.048 0.000 0.205 82 K C 1.705 178.302 176.600 -0.006 0.000 1.049 82 K CA 1.380 57.610 56.287 -0.095 0.000 0.936 82 K CB -0.341 32.063 32.500 -0.159 0.000 0.722 82 K HN 0.612 nan 8.250 nan 0.000 0.446 83 H N 0.161 119.292 119.070 0.102 0.000 2.491 83 H HA -0.009 4.519 4.556 -0.047 0.000 0.290 83 H C 1.777 177.248 175.328 0.237 0.000 1.050 83 H CA 0.861 57.008 56.048 0.165 0.000 1.309 83 H CB 0.112 30.015 29.762 0.234 0.000 1.392 83 H HN 0.146 nan 8.280 nan 0.000 0.554 84 L N -0.033 121.314 121.223 0.208 0.000 2.701 84 L HA 0.040 4.351 4.340 -0.048 0.000 0.238 84 L C 2.277 179.064 176.870 -0.139 0.000 1.106 84 L CA 0.096 54.964 54.840 0.046 0.000 0.898 84 L CB 0.234 42.251 42.059 -0.070 0.000 1.188 84 L HN 0.087 nan 8.230 nan 0.000 0.508 85 Q N 1.123 120.876 119.800 -0.079 0.000 2.124 85 Q HA -0.177 4.134 4.340 -0.048 0.000 0.202 85 Q C 2.019 177.907 176.000 -0.187 0.000 0.977 85 Q CA 1.627 57.373 55.803 -0.094 0.000 0.850 85 Q CB 0.118 28.832 28.738 -0.039 0.000 0.901 85 Q HN 0.114 nan 8.270 nan 0.000 0.429 86 K N -0.156 120.055 120.400 -0.316 0.000 2.280 86 K HA -0.029 4.263 4.320 -0.048 0.000 0.202 86 K C 1.795 178.088 176.600 -0.512 0.000 1.047 86 K CA 0.904 56.971 56.287 -0.367 0.000 0.942 86 K CB -0.197 32.124 32.500 -0.298 0.000 0.739 86 K HN 0.354 nan 8.250 nan 0.000 0.457 87 A N 1.230 123.598 122.820 -0.754 0.000 2.125 87 A HA -0.094 4.198 4.320 -0.048 0.000 0.219 87 A C 2.010 179.641 177.584 0.079 0.000 1.156 87 A CA 0.801 52.642 52.037 -0.327 0.000 0.671 87 A CB -0.489 18.488 19.000 -0.039 0.000 0.794 87 A HN 0.175 nan 8.150 nan 0.000 0.459 88 I N -0.399 120.173 120.570 0.003 0.000 2.163 88 I HA -0.216 3.925 4.170 -0.048 0.000 0.240 88 I C 1.841 178.017 176.117 0.099 0.000 1.081 88 I CA 1.469 62.818 61.300 0.082 0.000 1.353 88 I CB -0.483 37.530 38.000 0.022 0.000 1.054 88 I HN 0.170 nan 8.210 nan 0.000 0.407 89 D N 0.830 121.243 120.400 0.020 0.000 2.182 89 D HA -0.146 4.465 4.640 -0.048 0.000 0.201 89 D C 2.098 178.398 176.300 -0.001 0.000 0.986 89 D CA 1.097 55.103 54.000 0.009 0.000 0.847 89 D CB -0.212 40.578 40.800 -0.016 0.000 0.942 89 D HN 0.129 nan 8.370 nan 0.000 0.467 90 L N -0.658 120.543 121.223 -0.036 0.000 2.079 90 L HA -0.128 4.183 4.340 -0.048 0.000 0.210 90 L C 1.776 178.507 176.870 -0.231 0.000 1.081 90 L CA 1.218 55.965 54.840 -0.155 0.000 0.752 90 L CB -0.424 41.482 42.059 -0.255 0.000 0.896 90 L HN 0.038 nan 8.230 nan 0.000 0.433 91 F N -0.942 118.971 119.950 -0.061 0.000 2.811 91 F HA 0.001 4.499 4.527 -0.048 0.000 0.301 91 F C 1.995 177.759 175.800 -0.060 0.000 1.151 91 F CA 0.385 58.339 58.000 -0.078 0.000 1.412 91 F CB -0.330 38.610 39.000 -0.099 0.000 1.113 91 F HN -0.028 nan 8.300 nan 0.000 0.579 92 K N -0.321 120.131 120.400 0.087 0.000 2.314 92 K HA -0.006 4.285 4.320 -0.048 0.000 0.198 92 K C 0.155 176.767 176.600 0.020 0.000 1.045 92 K CA 0.252 56.570 56.287 0.051 0.000 0.988 92 K CB -0.005 32.518 32.500 0.037 0.000 0.783 92 K HN 0.134 nan 8.250 nan 0.000 0.484 93 D N 2.146 122.544 120.400 -0.003 0.000 2.399 93 D HA -0.015 4.596 4.640 -0.048 0.000 0.241 93 D C -1.557 174.739 176.300 -0.008 0.000 1.133 93 D CA -1.009 52.982 54.000 -0.014 0.000 0.890 93 D CB 1.004 41.783 40.800 -0.034 0.000 1.201 93 D HN -0.019 nan 8.370 nan 0.000 0.432 94 P HA -0.160 nan 4.420 nan 0.000 0.222 94 P C 0.926 178.226 177.300 0.000 0.000 1.142 94 P CA 1.041 64.142 63.100 0.001 0.000 0.788 94 P CB 0.532 32.232 31.700 0.001 0.000 0.767 95 E N 0.807 121.002 120.200 -0.008 0.000 2.017 95 E HA -0.070 4.251 4.350 -0.048 0.000 0.193 95 E C 1.120 177.718 176.600 -0.004 0.000 0.997 95 E CA 0.951 57.346 56.400 -0.009 0.000 0.804 95 E CB -0.553 29.134 29.700 -0.022 0.000 0.757 95 E HN 0.360 nan 8.360 nan 0.000 0.448 96 S N 1.017 116.712 115.700 -0.009 0.000 2.562 96 S HA 0.144 4.586 4.470 -0.048 0.000 0.281 96 S C 0.382 174.985 174.600 0.005 0.000 1.333 96 S CA -0.366 57.835 58.200 0.000 0.000 1.052 96 S CB 1.124 64.339 63.200 0.025 0.000 0.884 96 S HN -0.079 nan 8.310 nan 0.000 0.506 97 K N 1.370 121.761 120.400 -0.015 0.000 2.446 97 K HA 0.477 4.768 4.320 -0.048 0.000 0.203 97 K C -0.728 175.818 176.600 -0.091 0.000 1.027 97 K CA 0.144 56.422 56.287 -0.014 0.000 1.166 97 K CB -0.225 32.301 32.500 0.045 0.000 0.869 97 K HN 0.655 nan 8.250 nan 0.000 0.504 98 I N 0.178 120.683 120.570 -0.110 0.000 2.582 98 I HA 0.221 4.363 4.170 -0.048 0.000 0.292 98 I C -0.114 175.943 176.117 -0.099 0.000 1.066 98 I CA -0.878 60.301 61.300 -0.201 0.000 1.053 98 I CB 2.364 40.143 38.000 -0.367 0.000 1.241 98 I HN -0.031 nan 8.210 nan 0.000 0.421 99 T N 4.013 118.475 114.554 -0.152 0.000 2.918 99 T HA 0.614 4.936 4.350 -0.048 0.000 0.286 99 T C -0.746 173.755 174.700 -0.331 0.000 1.026 99 T CA -0.804 61.209 62.100 -0.145 0.000 1.031 99 T CB 1.897 70.738 68.868 -0.045 0.000 1.046 99 T HN 0.438 nan 8.240 nan 0.000 0.479 100 L N 1.711 122.724 121.223 -0.351 0.000 2.313 100 L HA 0.566 4.878 4.340 -0.048 0.000 0.283 100 L C -0.623 176.158 176.870 -0.149 0.000 1.013 100 L CA -0.508 54.102 54.840 -0.385 0.000 0.816 100 L CB 1.400 43.160 42.059 -0.497 0.000 1.236 100 L HN 0.905 nan 8.230 nan 0.000 0.419 101 E N 4.753 124.868 120.200 -0.142 0.000 2.199 101 E HA 0.424 4.746 4.350 -0.048 0.000 0.269 101 E C -1.380 175.164 176.600 -0.093 0.000 0.899 101 E CA -0.942 55.440 56.400 -0.029 0.000 0.772 101 E CB 2.692 32.465 29.700 0.121 0.000 1.155 101 E HN 0.296 nan 8.360 nan 0.000 0.408 102 L N 3.219 124.480 121.223 0.063 0.000 2.294 102 L HA 0.361 4.672 4.340 -0.048 0.000 0.283 102 L C -1.222 175.827 176.870 0.298 0.000 1.015 102 L CA -0.753 54.127 54.840 0.068 0.000 0.831 102 L CB 0.205 42.290 42.059 0.042 0.000 1.217 102 L HN 0.512 nan 8.230 nan 0.000 0.420 103 W N 3.380 124.676 121.300 -0.005 0.000 2.376 103 W HA 0.508 5.140 4.660 -0.047 0.000 0.312 103 W C 0.102 176.617 176.519 -0.007 0.000 1.060 103 W CA -1.043 56.300 57.345 -0.004 0.000 1.221 103 W CB 0.583 30.047 29.460 0.005 0.000 1.281 103 W HN 0.475 nan 8.180 nan 0.000 0.456 104 Q N 3.749 123.656 119.800 0.178 0.000 2.322 104 Q HA 0.328 4.639 4.340 -0.048 0.000 0.256 104 Q C 0.653 176.691 176.000 0.064 0.000 0.960 104 Q CA -0.405 55.455 55.803 0.095 0.000 0.934 104 Q CB 1.427 30.195 28.738 0.050 0.000 1.200 104 Q HN 0.469 nan 8.270 nan 0.000 0.435 105 R N 1.518 122.057 120.500 0.064 0.000 2.606 105 R HA 0.516 4.827 4.340 -0.048 0.000 0.249 105 R C -0.384 175.934 176.300 0.029 0.000 1.127 105 R CA -0.902 55.214 56.100 0.026 0.000 1.133 105 R CB 0.846 31.157 30.300 0.018 0.000 1.243 105 R HN 0.354 nan 8.270 nan 0.000 0.558 106 N N -0.306 118.405 118.700 0.019 0.000 2.478 106 N HA 0.028 4.739 4.740 -0.048 0.000 0.291 106 N C -0.650 174.883 175.510 0.039 0.000 1.090 106 N CA -0.444 52.621 53.050 0.025 0.000 0.911 106 N CB 1.964 40.456 38.487 0.009 0.000 1.546 106 N HN 0.837 nan 8.380 nan 0.000 0.500 107 N N 2.364 121.097 118.700 0.055 0.000 2.133 107 N HA -0.183 4.528 4.740 -0.048 0.000 0.193 107 N C 0.529 176.068 175.510 0.049 0.000 1.012 107 N CA 1.856 54.946 53.050 0.066 0.000 0.871 107 N CB 0.224 38.745 38.487 0.057 0.000 1.011 107 N HN 0.420 nan 8.380 nan 0.000 0.435 108 K N 0.019 120.438 120.400 0.032 0.000 2.410 108 K HA 0.123 4.415 4.320 -0.048 0.000 0.200 108 K C -0.795 175.815 176.600 0.018 0.000 1.023 108 K CA 0.070 56.372 56.287 0.025 0.000 1.149 108 K CB 0.433 32.944 32.500 0.018 0.000 0.859 108 K HN 0.442 nan 8.250 nan 0.000 0.514 109 E N -0.786 119.423 120.200 0.015 0.000 2.731 109 E HA 0.164 4.486 4.350 -0.048 0.000 0.248 109 E C -2.449 174.151 176.600 0.001 0.000 1.084 109 E CA -1.796 54.608 56.400 0.006 0.000 0.776 109 E CB 1.265 30.964 29.700 -0.002 0.000 1.404 109 E HN -0.141 nan 8.360 nan 0.000 0.395 110 P HA -0.168 nan 4.420 nan 0.000 0.222 110 P C 0.779 178.085 177.300 0.010 0.000 1.147 110 P CA 1.016 64.128 63.100 0.019 0.000 0.790 110 P CB 0.449 32.171 31.700 0.037 0.000 0.780 111 E N -0.675 119.528 120.200 0.005 0.000 2.112 111 E HA -0.098 4.224 4.350 -0.048 0.000 0.190 111 E C 1.997 178.588 176.600 -0.015 0.000 0.979 111 E CA 0.352 56.754 56.400 0.003 0.000 0.814 111 E CB -0.502 29.200 29.700 0.003 0.000 0.762 111 E HN 0.096 nan 8.360 nan 0.000 0.460 112 L N 1.720 122.925 121.223 -0.029 0.000 2.017 112 L HA -0.187 4.124 4.340 -0.048 0.000 0.208 112 L C 1.427 178.245 176.870 -0.087 0.000 1.073 112 L CA 1.918 56.729 54.840 -0.049 0.000 0.745 112 L CB -0.545 41.487 42.059 -0.045 0.000 0.894 112 L HN 0.052 nan 8.230 nan 0.000 0.432 113 N N -0.390 118.237 118.700 -0.121 0.000 2.069 113 N HA -0.295 4.417 4.740 -0.048 0.000 0.191 113 N C 1.797 177.099 175.510 -0.347 0.000 1.031 113 N CA 1.542 54.418 53.050 -0.291 0.000 0.852 113 N CB -0.276 38.064 38.487 -0.244 0.000 1.018 113 N HN 0.361 nan 8.380 nan 0.000 0.423 114 K N 1.804 122.163 120.400 -0.069 0.000 2.103 114 K HA -0.207 4.085 4.320 -0.048 0.000 0.207 114 K C 2.007 178.680 176.600 0.123 0.000 1.048 114 K CA 1.396 57.754 56.287 0.117 0.000 0.930 114 K CB 0.025 32.596 32.500 0.118 0.000 0.716 114 K HN -0.051 nan 8.250 nan 0.000 0.444 115 K N 0.961 121.386 120.400 0.041 0.000 2.103 115 K HA -0.047 4.244 4.320 -0.048 0.000 0.204 115 K C 1.841 178.485 176.600 0.073 0.000 1.052 115 K CA 1.436 57.752 56.287 0.048 0.000 0.945 115 K CB -0.322 32.175 32.500 -0.004 0.000 0.722 115 K HN 0.259 nan 8.250 nan 0.000 0.443 116 L N -0.201 121.038 121.223 0.026 0.000 2.046 116 L HA -0.118 4.194 4.340 -0.048 0.000 0.208 116 L C 2.369 179.466 176.870 0.379 0.000 1.077 116 L CA 1.540 56.464 54.840 0.140 0.000 0.747 116 L CB -0.500 41.601 42.059 0.069 0.000 0.896 116 L HN 0.170 nan 8.230 nan 0.000 0.432 117 F N 0.360 120.491 119.950 0.301 0.000 2.134 117 F HA -0.267 4.231 4.527 -0.048 0.000 0.299 117 F C 2.434 178.453 175.800 0.364 0.000 1.097 117 F CA 0.676 58.913 58.000 0.395 0.000 1.264 117 F CB -0.238 38.997 39.000 0.391 0.000 1.001 117 F HN 0.179 nan 8.300 nan 0.000 0.479 118 D N 0.461 121.124 120.400 0.439 0.000 2.104 118 D HA -0.183 4.428 4.640 -0.048 0.000 0.194 118 D C 1.727 178.216 176.300 0.315 0.000 0.994 118 D CA 1.499 55.681 54.000 0.302 0.000 0.830 118 D CB -0.613 40.299 40.800 0.187 0.000 0.959 118 D HN 0.244 nan 8.370 nan 0.000 0.452 119 D N 0.113 120.704 120.400 0.318 0.000 2.117 119 D HA -0.100 4.512 4.640 -0.048 0.000 0.197 119 D C 2.182 178.798 176.300 0.528 0.000 0.987 119 D CA 0.291 54.491 54.000 0.333 0.000 0.829 119 D CB -0.378 40.502 40.800 0.133 0.000 0.961 119 D HN 0.047 nan 8.370 nan 0.000 0.460 120 V N 0.906 121.209 119.914 0.647 0.000 2.427 120 V HA -0.166 3.925 4.120 -0.048 0.000 0.248 120 V C 2.300 178.618 176.094 0.374 0.000 1.051 120 V CA 0.974 63.534 62.300 0.433 0.000 1.048 120 V CB -0.212 31.767 31.823 0.260 0.000 0.666 120 V HN 0.129 nan 8.190 nan 0.000 0.456 121 I N 0.220 121.060 120.570 0.449 0.000 2.286 121 I HA -0.200 3.942 4.170 -0.048 0.000 0.248 121 I C 2.612 178.977 176.117 0.414 0.000 1.115 121 I CA 1.393 62.979 61.300 0.477 0.000 1.392 121 I CB -0.556 37.746 38.000 0.503 0.000 1.065 121 I HN 0.364 nan 8.210 nan 0.000 0.418 122 A N 0.863 123.878 122.820 0.325 0.000 1.930 122 A HA -0.130 4.161 4.320 -0.048 0.000 0.217 122 A C 2.276 180.007 177.584 0.246 0.000 1.175 122 A CA 1.255 53.444 52.037 0.254 0.000 0.627 122 A CB -0.700 18.419 19.000 0.198 0.000 0.815 122 A HN 0.379 nan 8.150 nan 0.000 0.443 123 L N -0.717 120.659 121.223 0.255 0.000 2.093 123 L HA -0.146 4.165 4.340 -0.048 0.000 0.208 123 L C 2.450 179.432 176.870 0.187 0.000 1.085 123 L CA 1.047 56.013 54.840 0.210 0.000 0.755 123 L CB -0.531 41.654 42.059 0.211 0.000 0.904 123 L HN 0.369 nan 8.230 nan 0.000 0.435 124 I N 0.109 120.801 120.570 0.203 0.000 2.142 124 I HA -0.310 3.831 4.170 -0.048 0.000 0.240 124 I C 2.356 178.606 176.117 0.221 0.000 1.078 124 I CA 1.494 62.881 61.300 0.145 0.000 1.343 124 I CB -0.379 37.668 38.000 0.078 0.000 1.046 124 I HN 0.326 nan 8.210 nan 0.000 0.405 125 N N 0.710 119.658 118.700 0.413 0.000 2.094 125 N HA -0.197 4.514 4.740 -0.048 0.000 0.191 125 N C 1.862 177.527 175.510 0.257 0.000 1.023 125 N CA 1.919 55.251 53.050 0.470 0.000 0.857 125 N CB -0.073 38.634 38.487 0.366 0.000 1.013 125 N HN 0.130 nan 8.380 nan 0.000 0.426 126 S N -0.512 115.306 115.700 0.197 0.000 2.399 126 S HA -0.065 4.377 4.470 -0.048 0.000 0.231 126 S C 1.933 176.610 174.600 0.128 0.000 1.022 126 S CA 0.999 59.284 58.200 0.142 0.000 0.983 126 S CB -0.497 62.781 63.200 0.131 0.000 0.803 126 S HN 0.611 nan 8.310 nan 0.000 0.480 127 A N 0.737 123.638 122.820 0.136 0.000 1.930 127 A HA 0.446 4.738 4.320 -0.048 0.000 0.217 127 A C 1.229 178.879 177.584 0.109 0.000 1.175 127 A CA 1.391 53.497 52.037 0.115 0.000 0.627 127 A CB -0.583 18.485 19.000 0.113 0.000 0.815 127 A HN 0.723 nan 8.150 nan 0.000 0.443 128 G N -2.626 106.257 108.800 0.138 0.000 2.359 128 G HA2 0.326 4.257 3.960 -0.048 0.000 0.293 128 G HA3 0.326 4.257 3.960 -0.048 0.000 0.293 128 G C -0.305 174.718 174.900 0.204 0.000 1.300 128 G CA 0.007 45.190 45.100 0.138 0.000 0.888 128 G HN -0.108 nan 8.290 nan 0.000 0.541 129 K N -0.324 120.191 120.400 0.192 0.000 2.356 129 K HA 0.190 4.481 4.320 -0.048 0.000 0.195 129 K C 0.990 177.727 176.600 0.229 0.000 1.037 129 K CA 0.720 57.179 56.287 0.286 0.000 1.014 129 K CB 0.134 32.747 32.500 0.190 0.000 0.815 129 K HN 0.481 nan 8.250 nan 0.000 0.507 130 T N 2.074 116.701 114.554 0.121 0.000 2.729 130 T HA 0.319 4.641 4.350 -0.048 0.000 0.296 130 T C -0.102 174.608 174.700 0.018 0.000 0.928 130 T CA -0.401 61.745 62.100 0.077 0.000 1.045 130 T CB 1.449 70.359 68.868 0.070 0.000 0.902 130 T HN -0.278 nan 8.240 nan 0.000 0.500 131 V N 3.059 122.964 119.914 -0.016 0.000 2.378 131 V HA 0.655 4.747 4.120 -0.048 0.000 0.288 131 V C 0.727 176.800 176.094 -0.036 0.000 1.016 131 V CA -1.005 61.247 62.300 -0.081 0.000 0.840 131 V CB 1.709 33.447 31.823 -0.142 0.000 0.994 131 V HN 1.006 nan 8.190 nan 0.000 0.431 132 G N 5.295 114.042 108.800 -0.088 0.000 2.325 132 G HA2 0.722 4.653 3.960 -0.048 0.000 0.298 132 G HA3 0.722 4.653 3.960 -0.048 0.000 0.298 132 G C -0.631 174.140 174.900 -0.215 0.000 1.134 132 G CA -0.349 44.702 45.100 -0.081 0.000 0.876 132 G HN 0.923 nan 8.290 nan 0.000 0.452 133 I N 0.164 120.637 120.570 -0.162 0.000 2.969 133 I HA 0.667 4.808 4.170 -0.048 0.000 0.307 133 I C -2.953 173.093 176.117 -0.118 0.000 1.149 133 I CA -3.445 57.710 61.300 -0.242 0.000 1.008 133 I CB 3.085 40.982 38.000 -0.171 0.000 1.232 133 I HN 0.143 nan 8.210 nan 0.000 0.435 134 P HA 0.263 nan 4.420 nan 0.000 0.277 134 P C -0.283 177.042 177.300 0.042 0.000 1.354 134 P CA 0.030 63.151 63.100 0.035 0.000 0.891 134 P CB 0.698 32.489 31.700 0.152 0.000 1.058 135 E N 1.797 122.016 120.200 0.031 0.000 2.204 135 E HA -0.184 4.137 4.350 -0.048 0.000 0.194 135 E C 1.004 177.632 176.600 0.047 0.000 0.989 135 E CA 1.131 57.559 56.400 0.047 0.000 0.824 135 E CB 0.025 29.749 29.700 0.040 0.000 0.756 135 E HN 0.297 nan 8.360 nan 0.000 0.477 136 K N 0.744 121.166 120.400 0.038 0.000 2.432 136 K HA 0.007 4.298 4.320 -0.048 0.000 0.196 136 K C -0.281 176.325 176.600 0.010 0.000 1.038 136 K CA 0.334 56.636 56.287 0.025 0.000 0.986 136 K CB 0.189 32.702 32.500 0.021 0.000 0.782 136 K HN 0.002 nan 8.250 nan 0.000 0.485 137 D N 0.131 120.548 120.400 0.028 0.000 2.389 137 D HA 0.068 4.679 4.640 -0.048 0.000 0.247 137 D C -0.581 175.679 176.300 -0.066 0.000 1.128 137 D CA 0.314 54.298 54.000 -0.027 0.000 0.884 137 D CB 1.216 42.084 40.800 0.114 0.000 1.194 137 D HN -0.183 nan 8.370 nan 0.000 0.441 138 S N 1.826 117.361 115.700 -0.275 0.000 2.647 138 S HA 0.556 4.998 4.470 -0.048 0.000 0.300 138 S C -1.663 172.691 174.600 -0.410 0.000 1.129 138 S CA -0.614 57.473 58.200 -0.188 0.000 1.029 138 S CB 0.125 63.259 63.200 -0.109 0.000 1.007 138 S HN 0.292 nan 8.310 nan 0.000 0.484 139 Y N 1.849 122.185 120.300 0.059 0.000 2.553 139 Y HA 0.591 5.112 4.550 -0.048 0.000 0.347 139 Y C 0.105 176.054 175.900 0.081 0.000 1.019 139 Y CA -0.968 57.163 58.100 0.052 0.000 1.032 139 Y CB 1.662 40.145 38.460 0.039 0.000 1.284 139 Y HN 0.451 nan 8.280 nan 0.000 0.466 140 Q N 0.500 120.446 119.800 0.244 0.000 2.252 140 Q HA 0.838 5.149 4.340 -0.048 0.000 0.256 140 Q C -0.076 176.035 176.000 0.185 0.000 1.020 140 Q CA -0.082 55.826 55.803 0.175 0.000 0.913 140 Q CB 2.072 30.879 28.738 0.115 0.000 1.286 140 Q HN 0.955 nan 8.270 nan 0.000 0.480 141 G N 0.240 109.136 108.800 0.161 0.000 2.479 141 G HA2 -0.158 3.774 3.960 -0.048 0.000 0.686 141 G HA3 -0.158 3.774 3.960 -0.048 0.000 0.686 141 G C 0.051 175.065 174.900 0.190 0.000 1.295 141 G CA -0.140 45.054 45.100 0.156 0.000 0.922 141 G HN 0.501 nan 8.290 nan 0.000 0.582 142 K N -0.791 119.716 120.400 0.178 0.000 2.044 142 K HA -0.083 4.209 4.320 -0.048 0.000 0.210 142 K C 1.673 178.422 176.600 0.248 0.000 1.049 142 K CA 1.523 57.918 56.287 0.181 0.000 0.927 142 K CB -0.208 32.383 32.500 0.151 0.000 0.713 142 K HN 0.458 nan 8.250 nan 0.000 0.443 146 E N 0.208 120.499 120.200 0.151 0.000 2.158 146 E HA 0.099 4.420 4.350 -0.048 0.000 0.191 146 E C 1.612 178.317 176.600 0.175 0.000 0.982 146 E CA 0.906 57.418 56.400 0.186 0.000 0.823 146 E CB -0.003 29.846 29.700 0.249 0.000 0.766 146 E HN 0.653 nan 8.360 nan 0.000 0.468 147 W N 1.979 123.166 121.300 -0.189 0.000 2.408 147 W HA -0.116 4.515 4.660 -0.048 0.000 0.311 147 W C 1.411 177.823 176.519 -0.179 0.000 1.190 147 W CA 1.218 58.250 57.345 -0.521 0.000 1.321 147 W CB -0.227 28.853 29.460 -0.632 0.000 1.143 147 W HN 0.046 nan 8.180 nan 0.000 0.501 148 N N 0.716 119.363 118.700 -0.089 0.000 2.036 148 N HA -0.216 4.496 4.740 -0.048 0.000 0.195 148 N C -1.053 174.355 175.510 -0.171 0.000 1.037 148 N CA 2.344 55.326 53.050 -0.113 0.000 0.855 148 N CB -1.415 37.111 38.487 0.064 0.000 1.033 148 N HN 0.091 nan 8.380 nan 0.000 0.423 149 P HA -0.047 nan 4.420 nan 0.000 0.219 149 P C 1.380 178.579 177.300 -0.168 0.000 1.150 149 P CA 0.944 63.978 63.100 -0.110 0.000 0.814 149 P CB 0.068 31.738 31.700 -0.051 0.000 0.787 150 V N -0.260 119.522 119.914 -0.221 0.000 2.307 150 V HA -0.175 3.916 4.120 -0.048 0.000 0.245 150 V C 2.469 178.365 176.094 -0.330 0.000 1.045 150 V CA 1.643 63.812 62.300 -0.219 0.000 1.024 150 V CB -1.391 30.348 31.823 -0.139 0.000 0.651 150 V HN 0.214 nan 8.190 nan 0.000 0.449 151 W N 1.094 121.853 121.300 -0.901 0.000 2.354 151 W HA -0.258 4.373 4.660 -0.047 0.000 0.315 151 W C 2.481 178.787 176.519 -0.355 0.000 1.206 151 W CA 2.108 58.953 57.345 -0.834 0.000 1.290 151 W CB -0.046 28.640 29.460 -1.290 0.000 1.152 151 W HN 0.315 nan 8.180 nan 0.000 0.489 152 E N 0.727 120.697 120.200 -0.382 0.000 2.086 152 E HA -0.238 4.083 4.350 -0.048 0.000 0.200 152 E C 2.271 178.672 176.600 -0.331 0.000 1.012 152 E CA 2.671 58.866 56.400 -0.341 0.000 0.812 152 E CB -0.740 28.858 29.700 -0.171 0.000 0.743 152 E HN 0.219 nan 8.360 nan 0.000 0.453 153 A N 0.527 123.192 122.820 -0.259 0.000 1.908 153 A HA -0.126 4.166 4.320 -0.048 0.000 0.218 153 A C 2.425 179.851 177.584 -0.262 0.000 1.181 153 A CA 2.271 54.181 52.037 -0.211 0.000 0.627 153 A CB -1.075 17.838 19.000 -0.146 0.000 0.818 153 A HN 0.394 nan 8.150 nan 0.000 0.445 154 A N -0.570 122.065 122.820 -0.308 0.000 1.877 154 A HA -0.015 4.277 4.320 -0.048 0.000 0.216 154 A C 2.235 179.512 177.584 -0.512 0.000 1.186 154 A CA 1.823 53.667 52.037 -0.322 0.000 0.620 154 A CB -1.030 17.893 19.000 -0.128 0.000 0.822 154 A HN 0.423 nan 8.150 nan 0.000 0.443 155 V N 0.361 119.913 119.914 -0.605 0.000 2.287 155 V HA -0.310 3.781 4.120 -0.048 0.000 0.248 155 V C 2.557 178.435 176.094 -0.361 0.000 1.053 155 V CA 2.522 64.538 62.300 -0.473 0.000 1.027 155 V CB -0.689 30.797 31.823 -0.561 0.000 0.646 155 V HN 0.693 nan 8.190 nan 0.000 0.447 156 K N 0.022 120.234 120.400 -0.314 0.000 1.984 156 K HA -0.259 4.032 4.320 -0.048 0.000 0.209 156 K C 2.265 178.721 176.600 -0.240 0.000 1.046 156 K CA 2.008 58.158 56.287 -0.228 0.000 0.934 156 K CB -0.162 32.229 32.500 -0.181 0.000 0.717 156 K HN 0.392 nan 8.250 nan 0.000 0.438 157 E N 1.009 121.052 120.200 -0.262 0.000 2.077 157 E HA -0.146 4.176 4.350 -0.048 0.000 0.193 157 E C 1.350 177.773 176.600 -0.295 0.000 0.989 157 E CA 1.601 57.862 56.400 -0.232 0.000 0.800 157 E CB -0.069 29.512 29.700 -0.199 0.000 0.746 157 E HN 0.316 nan 8.360 nan 0.000 0.452 158 N N 0.813 119.218 118.700 -0.491 0.000 2.412 158 N HA -0.028 4.683 4.740 -0.048 0.000 0.184 158 N C -0.588 174.603 175.510 -0.531 0.000 1.101 158 N CA 0.653 53.314 53.050 -0.647 0.000 0.881 158 N CB 0.232 37.952 38.487 -1.278 0.000 0.969 158 N HN 0.267 nan 8.380 nan 0.000 0.459 159 E N 0.082 120.052 120.200 -0.383 0.000 2.297 159 E HA -0.217 4.104 4.350 -0.048 0.000 0.228 159 E C -0.862 175.679 176.600 -0.097 0.000 1.213 159 E CA 0.227 56.509 56.400 -0.198 0.000 0.712 159 E CB -2.096 27.531 29.700 -0.121 0.000 1.202 159 E HN 0.395 nan 8.360 nan 0.000 0.376 160 F N 1.102 120.994 119.950 -0.097 0.000 2.572 160 F HA -0.010 4.489 4.527 -0.047 0.000 0.370 160 F C 1.713 177.493 175.800 -0.034 0.000 1.103 160 F CA -0.164 57.801 58.000 -0.058 0.000 1.286 160 F CB 0.373 39.312 39.000 -0.102 0.000 1.105 160 F HN 0.095 nan 8.300 nan 0.000 0.583 161 N N 3.839 122.675 118.700 0.227 0.000 2.645 161 N HA 0.193 4.905 4.740 -0.048 0.000 0.233 161 N C -1.310 174.271 175.510 0.120 0.000 1.058 161 N CA -0.360 52.766 53.050 0.127 0.000 0.942 161 N CB 0.586 39.131 38.487 0.096 0.000 1.210 161 N HN 0.262 nan 8.380 nan 0.000 0.512 162 V N 5.650 125.640 119.914 0.126 0.000 2.461 162 V HA 0.307 4.398 4.120 -0.048 0.000 0.275 162 V C 0.623 176.773 176.094 0.093 0.000 1.047 162 V CA -0.407 61.977 62.300 0.140 0.000 0.955 162 V CB 0.520 32.476 31.823 0.222 0.000 0.988 162 V HN 0.503 nan 8.190 nan 0.000 0.471 163 I N 0.653 121.264 120.570 0.068 0.000 2.828 163 I HA 0.714 4.855 4.170 -0.048 0.000 0.302 163 I C -0.643 175.488 176.117 0.024 0.000 1.101 163 I CA -0.969 60.357 61.300 0.044 0.000 1.031 163 I CB 2.192 40.217 38.000 0.042 0.000 1.231 163 I HN 0.410 nan 8.210 nan 0.000 0.427 164 D N 3.481 123.885 120.400 0.008 0.000 2.345 164 D HA 0.347 4.959 4.640 -0.048 0.000 0.247 164 D C 0.445 176.723 176.300 -0.037 0.000 1.108 164 D CA -0.136 53.855 54.000 -0.015 0.000 0.894 164 D CB 1.110 41.896 40.800 -0.023 0.000 1.203 164 D HN 0.654 nan 8.370 nan 0.000 0.430 165 I N -0.403 120.132 120.570 -0.059 0.000 4.102 165 I HA 0.196 4.337 4.170 -0.048 0.000 0.325 165 I C 1.097 177.081 176.117 -0.222 0.000 1.471 165 I CA -0.507 60.724 61.300 -0.115 0.000 1.133 165 I CB 0.451 38.462 38.000 0.019 0.000 1.184 165 I HN 0.056 nan 8.210 nan 0.000 0.451 166 S N 1.736 117.355 115.700 -0.135 0.000 2.374 166 S HA -0.180 4.262 4.470 -0.048 0.000 0.227 166 S C 1.814 176.282 174.600 -0.221 0.000 1.037 166 S CA 2.018 60.145 58.200 -0.122 0.000 1.024 166 S CB -0.334 62.841 63.200 -0.041 0.000 0.861 166 S HN 0.562 nan 8.310 nan 0.000 0.456 167 L N 1.994 123.070 121.223 -0.245 0.000 2.027 167 L HA 0.073 4.384 4.340 -0.048 0.000 0.206 167 L C 2.371 178.965 176.870 -0.460 0.000 1.074 167 L CA 2.007 56.688 54.840 -0.266 0.000 0.745 167 L CB -1.447 40.487 42.059 -0.207 0.000 0.898 167 L HN 0.303 nan 8.230 nan 0.000 0.433 168 G N -0.271 108.061 108.800 -0.780 0.000 2.476 168 G HA2 -0.281 3.650 3.960 -0.048 0.000 0.218 168 G HA3 -0.281 3.650 3.960 -0.048 0.000 0.218 168 G C 1.610 175.783 174.900 -1.212 0.000 1.164 168 G CA 1.315 45.474 45.100 -1.568 0.000 0.768 168 G HN 0.439 nan 8.290 nan 0.000 0.560 169 L N 0.527 121.176 121.223 -0.956 0.000 2.017 169 L HA -0.103 4.208 4.340 -0.048 0.000 0.208 169 L C 3.115 179.109 176.870 -1.461 0.000 1.073 169 L CA 1.398 55.606 54.840 -1.053 0.000 0.745 169 L CB -0.608 40.923 42.059 -0.881 0.000 0.894 169 L HN 0.386 nan 8.230 nan 0.000 0.432 170 S N -0.089 115.099 115.700 -0.852 0.000 2.383 170 S HA -0.223 4.218 4.470 -0.048 0.000 0.229 170 S C 2.005 176.346 174.600 -0.430 0.000 1.030 170 S CA 1.533 59.417 58.200 -0.526 0.000 1.002 170 S CB -0.039 63.075 63.200 -0.144 0.000 0.829 170 S HN 0.341 nan 8.310 nan 0.000 0.467 171 K N 0.103 120.276 120.400 -0.377 0.000 2.062 171 K HA 0.040 4.332 4.320 -0.048 0.000 0.205 171 K C 2.073 178.568 176.600 -0.175 0.000 1.051 171 K CA 1.229 57.404 56.287 -0.187 0.000 0.941 171 K CB -0.302 32.122 32.500 -0.127 0.000 0.719 171 K HN 0.234 nan 8.250 nan 0.000 0.440 172 V N 0.869 120.606 119.914 -0.295 0.000 2.287 172 V HA -0.217 3.874 4.120 -0.048 0.000 0.248 172 V C 1.771 177.763 176.094 -0.169 0.000 1.053 172 V CA 1.950 64.157 62.300 -0.155 0.000 1.027 172 V CB -0.481 31.293 31.823 -0.082 0.000 0.646 172 V HN 0.585 nan 8.190 nan 0.000 0.447 173 W N 0.098 121.152 121.300 -0.410 0.000 3.316 173 W HA 0.327 4.959 4.660 -0.046 0.000 0.327 173 W C 1.592 177.987 176.519 -0.205 0.000 1.232 173 W CA -0.307 56.718 57.345 -0.532 0.000 1.805 173 W CB -0.867 27.820 29.460 -1.288 0.000 1.090 173 W HN 0.321 nan 8.180 nan 0.000 0.654 174 E N 1.413 121.676 120.200 0.106 0.000 2.038 174 E HA -0.158 4.164 4.350 -0.048 0.000 0.195 174 E C 0.116 176.748 176.600 0.053 0.000 1.000 174 E CA 1.446 57.899 56.400 0.088 0.000 0.803 174 E CB -0.079 29.659 29.700 0.063 0.000 0.750 174 E HN 0.048 nan 8.360 nan 0.000 0.448 175 V N 3.217 123.181 119.914 0.084 0.000 2.470 175 V HA 0.040 4.131 4.120 -0.048 0.000 0.276 175 V C 0.110 176.273 176.094 0.116 0.000 1.040 175 V CA 0.006 62.351 62.300 0.075 0.000 1.008 175 V CB 1.169 33.045 31.823 0.089 0.000 0.990 175 V HN 0.132 nan 8.190 nan 0.000 0.477 176 K N 4.324 124.766 120.400 0.070 0.000 2.312 176 K HA 0.237 4.529 4.320 -0.048 0.000 0.287 176 K C -0.009 176.629 176.600 0.064 0.000 1.062 176 K CA -0.388 55.949 56.287 0.083 0.000 0.934 176 K CB 1.081 33.594 32.500 0.021 0.000 1.027 176 K HN 0.917 nan 8.250 nan 0.000 0.478 177 D N 0.320 120.773 120.400 0.089 0.000 2.393 177 D HA -0.051 4.561 4.640 -0.048 0.000 0.246 177 D C 1.320 177.607 176.300 -0.022 0.000 1.275 177 D CA -0.503 53.527 54.000 0.049 0.000 0.979 177 D CB 0.334 41.180 40.800 0.076 0.000 1.101 177 D HN 0.155 nan 8.370 nan 0.000 0.505 178 V N -1.942 117.951 119.914 -0.035 0.000 2.490 178 V HA -0.191 3.901 4.120 -0.048 0.000 0.250 178 V C 1.548 177.543 176.094 -0.166 0.000 1.061 178 V CA 1.518 63.773 62.300 -0.077 0.000 1.064 178 V CB -0.896 30.896 31.823 -0.051 0.000 0.670 178 V HN 0.439 nan 8.190 nan 0.000 0.461 179 N N 0.881 119.463 118.700 -0.196 0.000 2.171 179 N HA -0.094 4.618 4.740 -0.048 0.000 0.184 179 N C 1.899 177.064 175.510 -0.573 0.000 1.021 179 N CA 1.790 54.585 53.050 -0.426 0.000 0.854 179 N CB -0.236 38.042 38.487 -0.348 0.000 0.994 179 N HN 0.683 nan 8.380 nan 0.000 0.426 180 E N 1.154 121.166 120.200 -0.313 0.000 2.077 180 E HA -0.158 4.163 4.350 -0.048 0.000 0.193 180 E C 1.900 178.281 176.600 -0.365 0.000 0.989 180 E CA 0.806 56.941 56.400 -0.443 0.000 0.800 180 E CB -0.107 29.447 29.700 -0.243 0.000 0.746 180 E HN 0.439 nan 8.360 nan 0.000 0.452 181 Q N 0.287 119.955 119.800 -0.219 0.000 2.096 181 Q HA -0.167 4.145 4.340 -0.048 0.000 0.204 181 Q C 2.255 178.157 176.000 -0.163 0.000 0.982 181 Q CA 1.371 57.088 55.803 -0.143 0.000 0.850 181 Q CB -0.184 28.497 28.738 -0.096 0.000 0.901 181 Q HN 0.244 nan 8.270 nan 0.000 0.422 182 A N 0.299 122.958 122.820 -0.267 0.000 1.898 182 A HA -0.133 4.159 4.320 -0.048 0.000 0.216 182 A C 1.796 179.238 177.584 -0.236 0.000 1.181 182 A CA 0.995 52.861 52.037 -0.287 0.000 0.620 182 A CB -0.783 17.976 19.000 -0.401 0.000 0.819 182 A HN 0.337 nan 8.150 nan 0.000 0.442 183 F N -0.056 119.795 119.950 -0.165 0.000 2.186 183 F HA -0.122 4.377 4.527 -0.046 0.000 0.299 183 F C 2.100 177.913 175.800 0.022 0.000 1.090 183 F CA 0.836 58.802 58.000 -0.056 0.000 1.307 183 F CB -0.359 38.501 39.000 -0.234 0.000 1.019 183 F HN 0.104 nan 8.300 nan 0.000 0.489 184 L N -0.006 121.275 121.223 0.097 0.000 2.079 184 L HA -0.269 4.043 4.340 -0.048 0.000 0.210 184 L C 2.715 179.644 176.870 0.097 0.000 1.081 184 L CA 1.663 56.577 54.840 0.123 0.000 0.752 184 L CB -0.879 41.219 42.059 0.064 0.000 0.896 184 L HN 0.235 nan 8.230 nan 0.000 0.433 185 S N -0.907 114.816 115.700 0.039 0.000 2.382 185 S HA -0.134 4.308 4.470 -0.048 0.000 0.228 185 S C 1.917 176.532 174.600 0.025 0.000 1.027 185 S CA 1.210 59.424 58.200 0.023 0.000 0.991 185 S CB -0.764 62.424 63.200 -0.019 0.000 0.823 185 S HN 0.170 nan 8.310 nan 0.000 0.469 186 V N 1.635 121.563 119.914 0.023 0.000 2.307 186 V HA -0.125 3.967 4.120 -0.048 0.000 0.245 186 V C 3.001 179.115 176.094 0.034 0.000 1.045 186 V CA 1.962 64.237 62.300 -0.042 0.000 1.024 186 V CB -1.317 30.411 31.823 -0.159 0.000 0.651 186 V HN 0.646 nan 8.190 nan 0.000 0.449 187 S N -0.126 115.670 115.700 0.160 0.000 2.359 187 S HA -0.226 4.215 4.470 -0.048 0.000 0.224 187 S C 2.252 176.930 174.600 0.129 0.000 1.035 187 S CA 2.208 60.520 58.200 0.186 0.000 1.018 187 S CB -0.329 63.011 63.200 0.232 0.000 0.876 187 S HN 0.643 nan 8.310 nan 0.000 0.448 188 S N 0.909 116.684 115.700 0.125 0.000 2.382 188 S HA -0.060 4.382 4.470 -0.048 0.000 0.228 188 S C 1.864 176.536 174.600 0.121 0.000 1.027 188 S CA 1.350 59.628 58.200 0.129 0.000 0.991 188 S CB -0.380 62.894 63.200 0.124 0.000 0.823 188 S HN 0.396 nan 8.310 nan 0.000 0.469 189 K N 1.778 122.227 120.400 0.082 0.000 2.057 189 K HA -0.019 4.272 4.320 -0.048 0.000 0.207 189 K C 2.051 178.701 176.600 0.084 0.000 1.049 189 K CA 1.569 57.893 56.287 0.061 0.000 0.931 189 K CB -1.212 31.282 32.500 -0.010 0.000 0.714 189 K HN 0.303 nan 8.250 nan 0.000 0.440 190 G N -0.393 108.462 108.800 0.092 0.000 2.476 190 G HA2 -0.266 3.665 3.960 -0.048 0.000 0.218 190 G HA3 -0.266 3.665 3.960 -0.048 0.000 0.218 190 G C 1.665 176.728 174.900 0.273 0.000 1.164 190 G CA 1.301 46.507 45.100 0.176 0.000 0.768 190 G HN 0.377 nan 8.290 nan 0.000 0.560 191 S N 0.782 116.596 115.700 0.190 0.000 2.370 191 S HA -0.126 4.315 4.470 -0.048 0.000 0.226 191 S C 2.056 176.796 174.600 0.234 0.000 1.033 191 S CA 1.473 59.799 58.200 0.211 0.000 1.011 191 S CB -0.340 62.965 63.200 0.174 0.000 0.852 191 S HN 0.374 nan 8.310 nan 0.000 0.457 192 D N 1.143 121.667 120.400 0.207 0.000 2.123 192 D HA -0.082 4.529 4.640 -0.048 0.000 0.196 192 D C 2.027 178.440 176.300 0.189 0.000 0.992 192 D CA 0.988 55.120 54.000 0.220 0.000 0.833 192 D CB -0.137 40.804 40.800 0.236 0.000 0.954 192 D HN 0.222 nan 8.370 nan 0.000 0.455 193 K N -0.161 120.349 120.400 0.183 0.000 2.057 193 K HA -0.034 4.257 4.320 -0.048 0.000 0.206 193 K C 1.145 177.844 176.600 0.164 0.000 1.050 193 K CA 0.230 56.589 56.287 0.121 0.000 0.935 193 K CB -0.492 31.998 32.500 -0.017 0.000 0.715 193 K HN 0.179 nan 8.250 nan 0.000 0.439 197 L N 1.672 122.920 121.223 0.041 0.000 2.012 197 L HA 0.106 4.417 4.340 -0.048 0.000 0.210 197 L C 2.214 179.040 176.870 -0.073 0.000 1.073 197 L CA 1.879 56.701 54.840 -0.029 0.000 0.748 197 L CB -0.780 41.184 42.059 -0.158 0.000 0.891 197 L HN 0.439 nan 8.230 nan 0.000 0.431 198 L N -1.400 119.793 121.223 -0.051 0.000 1.989 198 L HA -0.263 4.048 4.340 -0.048 0.000 0.211 198 L C 2.697 179.450 176.870 -0.194 0.000 1.071 198 L CA 1.925 56.717 54.840 -0.082 0.000 0.749 198 L CB -0.471 41.581 42.059 -0.012 0.000 0.890 198 L HN 0.496 nan 8.230 nan 0.000 0.431 199 S N -0.204 115.347 115.700 -0.249 0.000 2.368 199 S HA -0.197 4.245 4.470 -0.048 0.000 0.225 199 S C 1.777 176.178 174.600 -0.332 0.000 1.030 199 S CA 1.707 59.630 58.200 -0.463 0.000 0.999 199 S CB -0.376 62.671 63.200 -0.256 0.000 0.844 199 S HN 0.559 nan 8.310 nan 0.000 0.459 200 N N 1.539 120.144 118.700 -0.158 0.000 2.120 200 N HA 0.012 4.723 4.740 -0.048 0.000 0.188 200 N C 0.889 176.309 175.510 -0.150 0.000 1.024 200 N CA 0.772 53.751 53.050 -0.118 0.000 0.852 200 N CB -0.456 38.011 38.487 -0.034 0.000 1.003 200 N HN 0.637 nan 8.380 nan 0.000 0.424 204 R N 1.140 121.558 120.500 -0.136 0.000 2.081 204 R HA -0.101 4.210 4.340 -0.048 0.000 0.235 204 R C 2.171 178.397 176.300 -0.123 0.000 1.131 204 R CA 2.009 58.056 56.100 -0.088 0.000 0.960 204 R CB -0.236 30.019 30.300 -0.075 0.000 0.856 204 R HN 0.568 nan 8.270 nan 0.000 0.436 205 A N 0.094 122.820 122.820 -0.156 0.000 1.902 205 A HA -0.097 4.194 4.320 -0.048 0.000 0.217 205 A C 2.243 179.694 177.584 -0.221 0.000 1.181 205 A CA 1.476 53.418 52.037 -0.158 0.000 0.623 205 A CB -0.441 18.473 19.000 -0.144 0.000 0.818 205 A HN 0.220 nan 8.150 nan 0.000 0.443 206 V N 0.436 120.150 119.914 -0.333 0.000 2.307 206 V HA -0.236 3.856 4.120 -0.048 0.000 0.245 206 V C 2.375 178.107 176.094 -0.604 0.000 1.045 206 V CA 2.410 64.383 62.300 -0.545 0.000 1.024 206 V CB -0.798 30.528 31.823 -0.828 0.000 0.651 206 V HN 0.682 nan 8.190 nan 0.000 0.449 207 D N 0.202 120.313 120.400 -0.482 0.000 2.149 207 D HA -0.197 4.415 4.640 -0.048 0.000 0.198 207 D C 1.989 178.246 176.300 -0.071 0.000 0.990 207 D CA 1.440 55.370 54.000 -0.118 0.000 0.839 207 D CB -0.045 40.881 40.800 0.211 0.000 0.948 207 D HN 0.562 nan 8.370 nan 0.000 0.460 208 E N -0.214 119.928 120.200 -0.098 0.000 2.474 208 E HA 0.060 4.381 4.350 -0.048 0.000 0.195 208 E C -0.332 176.220 176.600 -0.080 0.000 1.039 208 E CA -0.028 56.334 56.400 -0.064 0.000 0.881 208 E CB 0.236 29.903 29.700 -0.055 0.000 0.970 208 E HN 0.318 nan 8.360 nan 0.000 0.486 209 E N 0.782 120.908 120.200 -0.123 0.000 2.269 209 E HA -0.232 4.089 4.350 -0.048 0.000 0.223 209 E C -0.646 175.901 176.600 -0.087 0.000 1.244 209 E CA -0.108 56.223 56.400 -0.116 0.000 0.713 209 E CB -1.232 28.416 29.700 -0.087 0.000 1.178 209 E HN 0.200 nan 8.360 nan 0.000 0.370 210 L N 0.731 121.898 121.223 -0.093 0.000 2.543 210 L HA -0.035 4.276 4.340 -0.048 0.000 0.285 210 L C 0.972 177.805 176.870 -0.062 0.000 1.236 210 L CA 1.230 56.026 54.840 -0.072 0.000 0.871 210 L CB 0.308 42.321 42.059 -0.078 0.000 1.121 210 L HN 0.074 nan 8.230 nan 0.000 0.501 211 K N 4.835 125.206 120.400 -0.047 0.000 2.292 211 K HA 0.550 4.842 4.320 -0.048 0.000 0.290 211 K C -0.938 175.638 176.600 -0.039 0.000 1.083 211 K CA 0.027 56.291 56.287 -0.038 0.000 0.918 211 K CB 0.062 32.545 32.500 -0.029 0.000 1.089 211 K HN 0.545 nan 8.250 nan 0.000 0.473 212 I N 2.827 123.373 120.570 -0.040 0.000 2.771 212 I HA 0.143 4.284 4.170 -0.048 0.000 0.291 212 I C -0.678 175.418 176.117 -0.035 0.000 1.527 212 I CA -0.365 60.911 61.300 -0.041 0.000 1.024 212 I CB 2.043 40.012 38.000 -0.053 0.000 1.388 212 I HN 0.728 nan 8.210 nan 0.000 0.447 213 T N 1.592 116.127 114.554 -0.032 0.000 2.847 213 T HA 0.360 4.682 4.350 -0.048 0.000 0.279 213 T C 0.814 175.497 174.700 -0.027 0.000 0.984 213 T CA -0.189 61.896 62.100 -0.026 0.000 0.988 213 T CB 1.050 69.902 68.868 -0.027 0.000 1.040 213 T HN 0.713 nan 8.240 nan 0.000 0.528 214 N N 0.602 119.292 118.700 -0.018 0.000 2.104 214 N HA -0.093 4.619 4.740 -0.048 0.000 0.190 214 N C 2.157 177.651 175.510 -0.028 0.000 1.024 214 N CA 1.336 54.379 53.050 -0.013 0.000 0.853 214 N CB -0.375 38.113 38.487 0.002 0.000 1.008 214 N HN 0.765 nan 8.380 nan 0.000 0.424 215 A N 0.939 123.740 122.820 -0.033 0.000 1.897 215 A HA -0.094 4.197 4.320 -0.048 0.000 0.215 215 A C 2.104 179.654 177.584 -0.056 0.000 1.181 215 A CA 1.277 53.287 52.037 -0.045 0.000 0.620 215 A CB -0.341 18.635 19.000 -0.040 0.000 0.821 215 A HN 0.078 nan 8.150 nan 0.000 0.443 216 K N -0.191 120.179 120.400 -0.049 0.000 2.057 216 K HA -0.092 4.200 4.320 -0.048 0.000 0.207 216 K C 1.717 178.280 176.600 -0.062 0.000 1.049 216 K CA 1.454 57.709 56.287 -0.053 0.000 0.931 216 K CB -0.649 31.824 32.500 -0.045 0.000 0.714 216 K HN 0.310 nan 8.250 nan 0.000 0.440 217 L N 0.813 122.000 121.223 -0.060 0.000 2.017 217 L HA -0.124 4.188 4.340 -0.048 0.000 0.208 217 L C 2.093 178.917 176.870 -0.077 0.000 1.073 217 L CA 2.455 57.255 54.840 -0.068 0.000 0.745 217 L CB -1.125 40.895 42.059 -0.064 0.000 0.894 217 L HN 0.418 nan 8.230 nan 0.000 0.432 218 S N -1.893 113.759 115.700 -0.080 0.000 2.402 218 S HA -0.198 4.244 4.470 -0.048 0.000 0.229 218 S C 1.827 176.329 174.600 -0.163 0.000 1.021 218 S CA 1.067 59.197 58.200 -0.116 0.000 0.974 218 S CB -0.782 62.355 63.200 -0.107 0.000 0.800 218 S HN 0.580 nan 8.310 nan 0.000 0.484 219 D N 1.428 121.750 120.400 -0.131 0.000 2.144 219 D HA -0.047 4.565 4.640 -0.048 0.000 0.199 219 D C 1.994 178.234 176.300 -0.101 0.000 0.984 219 D CA 1.156 55.078 54.000 -0.131 0.000 0.834 219 D CB -0.129 40.615 40.800 -0.093 0.000 0.955 219 D HN 0.476 nan 8.370 nan 0.000 0.465 220 K N -0.173 120.177 120.400 -0.082 0.000 2.097 220 K HA -0.089 4.202 4.320 -0.048 0.000 0.206 220 K C 1.929 178.498 176.600 -0.051 0.000 1.049 220 K CA 0.729 56.977 56.287 -0.065 0.000 0.933 220 K CB 0.072 32.530 32.500 -0.070 0.000 0.717 220 K HN 0.226 nan 8.250 nan 0.000 0.442 221 I N 1.388 121.925 120.570 -0.055 0.000 2.202 221 I HA -0.205 3.936 4.170 -0.048 0.000 0.242 221 I C 2.378 178.573 176.117 0.130 0.000 1.091 221 I CA 1.403 62.723 61.300 0.033 0.000 1.368 221 I CB -1.125 36.891 38.000 0.027 0.000 1.058 221 I HN 0.290 nan 8.210 nan 0.000 0.410 222 E N 1.233 121.344 120.200 -0.149 0.000 2.097 222 E HA -0.260 4.062 4.350 -0.048 0.000 0.196 222 E C 1.767 178.466 176.600 0.165 0.000 1.000 222 E CA 1.487 57.707 56.400 -0.300 0.000 0.804 222 E CB 0.056 29.431 29.700 -0.541 0.000 0.740 222 E HN 0.398 nan 8.360 nan 0.000 0.454 223 N N 0.429 119.177 118.700 0.079 0.000 2.459 223 N HA -0.083 4.629 4.740 -0.048 0.000 0.181 223 N C 1.264 176.871 175.510 0.162 0.000 1.046 223 N CA 0.507 53.621 53.050 0.106 0.000 0.904 223 N CB 0.033 38.537 38.487 0.028 0.000 0.964 223 N HN 0.101 nan 8.380 nan 0.000 0.444 224 K N 0.995 121.519 120.400 0.205 0.000 2.360 224 K HA -0.004 4.287 4.320 -0.048 0.000 0.201 224 K C 1.788 178.637 176.600 0.416 0.000 1.046 224 K CA 0.125 56.517 56.287 0.174 0.000 0.945 224 K CB -0.220 32.186 32.500 -0.158 0.000 0.750 224 K HN 0.299 nan 8.250 nan 0.000 0.464 225 I N 1.400 122.301 120.570 0.552 0.000 2.567 225 I HA -0.234 3.907 4.170 -0.048 0.000 0.257 225 I C 0.626 176.855 176.117 0.186 0.000 1.184 225 I CA 1.286 62.827 61.300 0.401 0.000 1.451 225 I CB 0.155 38.200 38.000 0.076 0.000 1.089 225 I HN 0.042 nan 8.210 nan 0.000 0.441 226 D N 0.196 120.688 120.400 0.153 0.000 2.339 226 D HA -0.001 4.610 4.640 -0.048 0.000 0.217 226 D C 0.036 176.360 176.300 0.041 0.000 1.050 226 D CA 0.341 54.382 54.000 0.068 0.000 0.856 226 D CB -0.080 40.756 40.800 0.061 0.000 0.922 226 D HN 0.264 nan 8.370 nan 0.000 0.518 227 D N 0.661 121.106 120.400 0.075 0.000 2.396 227 D HA 0.053 4.664 4.640 -0.048 0.000 0.225 227 D C 1.320 177.628 176.300 0.014 0.000 1.121 227 D CA -0.423 53.611 54.000 0.056 0.000 0.853 227 D CB 1.463 42.315 40.800 0.087 0.000 1.043 227 D HN -0.286 nan 8.370 nan 0.000 0.500 228 V N 4.304 124.190 119.914 -0.047 0.000 2.490 228 V HA -0.230 3.861 4.120 -0.048 0.000 0.250 228 V C 2.219 178.275 176.094 -0.064 0.000 1.061 228 V CA 1.494 63.717 62.300 -0.128 0.000 1.064 228 V CB -0.343 31.429 31.823 -0.085 0.000 0.670 228 V HN 0.486 nan 8.190 nan 0.000 0.461 229 K N -0.381 120.023 120.400 0.008 0.000 2.020 229 K HA -0.217 4.074 4.320 -0.048 0.000 0.212 229 K C 1.922 178.555 176.600 0.055 0.000 1.050 229 K CA 2.133 58.443 56.287 0.039 0.000 0.929 229 K CB -0.549 31.985 32.500 0.055 0.000 0.714 229 K HN 0.472 nan 8.250 nan 0.000 0.443 230 F N 0.779 120.685 119.950 -0.075 0.000 2.146 230 F HA -0.141 4.361 4.527 -0.042 0.000 0.298 230 F C 1.628 177.362 175.800 -0.110 0.000 1.096 230 F CA 1.164 59.102 58.000 -0.103 0.000 1.275 230 F CB 0.006 38.929 39.000 -0.129 0.000 1.008 230 F HN -0.068 nan 8.300 nan 0.000 0.480 231 L N 0.247 121.374 121.223 -0.160 0.000 2.042 231 L HA -0.273 4.039 4.340 -0.048 0.000 0.210 231 L C 2.380 179.228 176.870 -0.037 0.000 1.076 231 L CA 1.616 56.274 54.840 -0.302 0.000 0.749 231 L CB -0.727 40.825 42.059 -0.845 0.000 0.893 231 L HN 0.113 nan 8.230 nan 0.000 0.432 232 K N -0.313 120.099 120.400 0.019 0.000 2.097 232 K HA -0.217 4.074 4.320 -0.048 0.000 0.206 232 K C 2.150 178.774 176.600 0.040 0.000 1.049 232 K CA 1.300 57.699 56.287 0.187 0.000 0.933 232 K CB -0.136 32.440 32.500 0.126 0.000 0.717 232 K HN 0.388 nan 8.250 nan 0.000 0.442 233 Q N 0.393 120.130 119.800 -0.105 0.000 2.096 233 Q HA -0.177 4.135 4.340 -0.048 0.000 0.204 233 Q C 1.870 177.739 176.000 -0.220 0.000 0.982 233 Q CA 1.489 57.185 55.803 -0.178 0.000 0.850 233 Q CB -0.122 28.448 28.738 -0.281 0.000 0.901 233 Q HN 0.297 nan 8.270 nan 0.000 0.422 234 L N -2.972 118.073 121.223 -0.297 0.000 2.567 234 L HA 0.278 4.589 4.340 -0.048 0.000 0.225 234 L C 1.771 178.527 176.870 -0.190 0.000 1.119 234 L CA 0.535 55.214 54.840 -0.268 0.000 0.871 234 L CB -0.175 41.661 42.059 -0.372 0.000 1.036 234 L HN -0.168 nan 8.230 nan 0.000 0.459 235 S N 1.346 117.001 115.700 -0.075 0.000 2.368 235 S HA -0.110 4.332 4.470 -0.048 0.000 0.226 235 S C -0.217 174.153 174.600 -0.384 0.000 1.044 235 S CA 2.352 60.436 58.200 -0.193 0.000 1.062 235 S CB -1.060 62.157 63.200 0.029 0.000 0.931 235 S HN 0.425 nan 8.310 nan 0.000 0.440 236 P HA -0.089 nan 4.420 nan 0.000 0.215 236 P C 0.898 178.059 177.300 -0.231 0.000 1.157 236 P CA 1.177 64.160 63.100 -0.195 0.000 0.868 236 P CB -0.198 31.430 31.700 -0.119 0.000 0.788 237 D N -0.781 119.488 120.400 -0.217 0.000 2.123 237 D HA -0.143 4.468 4.640 -0.048 0.000 0.196 237 D C 1.838 177.977 176.300 -0.268 0.000 0.992 237 D CA 1.186 55.069 54.000 -0.195 0.000 0.833 237 D CB -0.415 40.296 40.800 -0.149 0.000 0.954 237 D HN 0.104 nan 8.370 nan 0.000 0.455 238 L N 1.215 122.178 121.223 -0.433 0.000 2.095 238 L HA -0.108 4.204 4.340 -0.048 0.000 0.204 238 L C 2.763 179.233 176.870 -0.666 0.000 1.080 238 L CA 1.113 55.604 54.840 -0.582 0.000 0.759 238 L CB -0.820 40.746 42.059 -0.822 0.000 0.914 238 L HN 0.020 nan 8.230 nan 0.000 0.439 239 S N -0.513 114.694 115.700 -0.823 0.000 2.382 239 S HA -0.177 4.265 4.470 -0.048 0.000 0.228 239 S C 2.140 176.612 174.600 -0.214 0.000 1.027 239 S CA 0.857 58.787 58.200 -0.449 0.000 0.991 239 S CB -0.768 62.240 63.200 -0.320 0.000 0.823 239 S HN 0.302 nan 8.310 nan 0.000 0.469 240 A N 1.317 124.010 122.820 -0.210 0.000 2.076 240 A HA 0.190 4.481 4.320 -0.048 0.000 0.220 240 A C 2.113 179.630 177.584 -0.112 0.000 1.160 240 A CA 1.225 53.184 52.037 -0.131 0.000 0.653 240 A CB -0.612 18.318 19.000 -0.118 0.000 0.801 240 A HN 0.591 nan 8.150 nan 0.000 0.455 241 L N -1.010 120.128 121.223 -0.140 0.000 2.640 241 L HA 0.111 4.422 4.340 -0.048 0.000 0.230 241 L C 0.223 177.026 176.870 -0.111 0.000 1.123 241 L CA -0.638 54.132 54.840 -0.116 0.000 0.900 241 L CB 0.133 42.123 42.059 -0.116 0.000 1.146 241 L HN 0.242 nan 8.230 nan 0.000 0.484 242 C N 1.810 121.059 119.300 -0.084 0.000 2.662 242 C HA 0.210 4.642 4.460 -0.048 0.000 0.420 242 C C -1.538 173.421 174.990 -0.053 0.000 1.314 242 C CA -1.146 57.861 59.018 -0.018 0.000 1.963 242 C CB -0.091 27.731 27.740 0.137 0.000 2.686 242 C HN 0.137 nan 8.230 nan 0.000 0.609 243 P HA 0.222 nan 4.420 nan 0.000 0.272 243 P C -2.607 174.729 177.300 0.059 0.000 1.223 243 P CA -1.147 61.904 63.100 -0.082 0.000 0.784 243 P CB -0.470 31.113 31.700 -0.196 0.000 0.923 244 P HA -0.003 nan 4.420 nan 0.000 0.266 244 P C 0.254 177.543 177.300 -0.019 0.000 1.195 244 P CA 0.582 63.687 63.100 0.009 0.000 0.768 244 P CB -0.032 31.660 31.700 -0.014 0.000 0.838 245 N N -0.826 117.829 118.700 -0.076 0.000 2.965 245 N HA -0.222 4.490 4.740 -0.048 0.000 0.232 245 N C -0.806 174.480 175.510 -0.374 0.000 0.913 245 N CA 1.285 54.196 53.050 -0.232 0.000 0.981 245 N CB -1.966 36.308 38.487 -0.354 0.000 1.077 245 N HN 0.522 nan 8.380 nan 0.000 0.589 246 Y N 1.265 121.604 120.300 0.065 0.000 2.919 246 Y HA 0.323 4.845 4.550 -0.047 0.000 0.341 246 Y C 0.728 176.731 175.900 0.171 0.000 1.045 246 Y CA -0.767 57.423 58.100 0.149 0.000 1.218 246 Y CB 0.793 39.420 38.460 0.279 0.000 1.137 246 Y HN -0.114 nan 8.280 nan 0.000 0.577 247 K N 2.666 123.192 120.400 0.209 0.000 2.489 247 K HA 0.032 4.323 4.320 -0.048 0.000 0.278 247 K C -0.105 176.634 176.600 0.232 0.000 1.000 247 K CA -0.210 56.178 56.287 0.168 0.000 1.012 247 K CB 0.413 32.961 32.500 0.079 0.000 0.903 247 K HN 0.574 nan 8.250 nan 0.000 0.485 248 F N 4.348 124.339 119.950 0.069 0.000 2.623 248 F HA -0.078 4.420 4.527 -0.049 0.000 0.386 248 F C 0.085 175.896 175.800 0.018 0.000 1.068 248 F CA 0.505 58.528 58.000 0.039 0.000 1.265 248 F CB 0.341 39.264 39.000 -0.127 0.000 1.026 248 F HN 0.575 nan 8.300 nan 0.000 0.568 249 N N 6.206 124.509 118.700 -0.662 0.000 2.519 249 N HA 0.152 4.863 4.740 -0.048 0.000 0.286 249 N C 0.141 175.280 175.510 -0.618 0.000 1.079 249 N CA -0.653 52.071 53.050 -0.543 0.000 0.878 249 N CB 0.505 38.879 38.487 -0.188 0.000 1.375 249 N HN 0.430 nan 8.380 nan 0.000 0.514 250 F N 1.278 120.890 119.950 -0.564 0.000 2.147 250 F HA -0.165 4.336 4.527 -0.043 0.000 0.301 250 F C 1.753 177.466 175.800 -0.144 0.000 1.084 250 F CA 1.072 58.904 58.000 -0.280 0.000 1.268 250 F CB -0.218 38.726 39.000 -0.094 0.000 1.009 250 F HN 0.520 nan 8.300 nan 0.000 0.486 251 D N -0.335 120.096 120.400 0.050 0.000 2.271 251 D HA -0.147 4.464 4.640 -0.048 0.000 0.207 251 D C 1.911 178.172 176.300 -0.064 0.000 0.983 251 D CA 0.942 54.941 54.000 -0.002 0.000 0.878 251 D CB -0.128 40.660 40.800 -0.020 0.000 0.920 251 D HN 0.156 nan 8.370 nan 0.000 0.479 252 L N -0.165 120.979 121.223 -0.132 0.000 2.628 252 L HA 0.196 4.507 4.340 -0.048 0.000 0.229 252 L C 0.139 176.867 176.870 -0.236 0.000 1.137 252 L CA -0.118 54.533 54.840 -0.314 0.000 0.909 252 L CB -0.386 41.269 42.059 -0.672 0.000 1.137 252 L HN -0.050 nan 8.230 nan 0.000 0.470 253 L N 0.625 121.850 121.223 0.003 0.000 2.289 253 L HA 0.494 4.806 4.340 -0.048 0.000 0.285 253 L C -0.431 176.394 176.870 -0.076 0.000 1.049 253 L CA 0.079 54.969 54.840 0.083 0.000 0.804 253 L CB 1.084 43.290 42.059 0.244 0.000 1.195 253 L HN 0.320 nan 8.230 nan 0.000 0.428 254 D N 1.125 121.422 120.400 -0.172 0.000 2.838 254 D HA 0.293 4.905 4.640 -0.048 0.000 0.334 254 D C -1.637 174.424 176.300 -0.397 0.000 1.315 254 D CA -0.610 53.240 54.000 -0.251 0.000 0.917 254 D CB 0.202 40.942 40.800 -0.100 0.000 1.435 254 D HN 0.266 nan 8.370 nan 0.000 0.517 255 W N -0.096 121.117 121.300 -0.146 0.000 2.351 255 W HA 0.412 5.061 4.660 -0.018 0.000 0.311 255 W C 1.271 177.702 176.519 -0.148 0.000 1.168 255 W CA -0.348 56.863 57.345 -0.223 0.000 1.200 255 W CB 1.849 31.151 29.460 -0.264 0.000 1.221 255 W HN 0.320 nan 8.180 nan 0.000 0.519 256 T N 1.486 116.085 114.554 0.076 0.000 2.788 256 T HA -0.174 4.147 4.350 -0.048 0.000 0.268 256 T C -0.516 174.281 174.700 0.161 0.000 1.044 256 T CA 1.637 63.799 62.100 0.103 0.000 1.139 256 T CB -0.377 68.462 68.868 -0.048 0.000 0.867 256 T HN 0.432 nan 8.240 nan 0.000 0.454 257 Y N -2.021 118.270 120.300 -0.015 0.000 2.677 257 Y HA 0.610 5.128 4.550 -0.053 0.000 0.334 257 Y C -0.861 174.947 175.900 -0.154 0.000 1.196 257 Y CA -1.720 56.323 58.100 -0.094 0.000 1.059 257 Y CB 0.652 38.978 38.460 -0.224 0.000 1.315 257 Y HN -0.312 nan 8.280 nan 0.000 0.455 258 S N 3.904 119.549 115.700 -0.092 0.000 2.525 258 S HA 0.250 4.691 4.470 -0.048 0.000 0.285 258 S C -2.451 171.942 174.600 -0.344 0.000 1.283 258 S CA -0.648 57.343 58.200 -0.348 0.000 1.072 258 S CB -0.014 63.068 63.200 -0.195 0.000 0.867 258 S HN 0.387 nan 8.310 nan 0.000 0.492 259 P HA 0.100 nan 4.420 nan 0.000 0.266 259 P C -0.686 176.544 177.300 -0.116 0.000 1.193 259 P CA 0.251 63.100 63.100 -0.420 0.000 0.770 259 P CB 0.257 31.641 31.700 -0.526 0.000 0.836 260 I N 3.137 123.733 120.570 0.044 0.000 2.406 260 I HA 0.410 4.552 4.170 -0.048 0.000 0.290 260 I C 0.110 176.276 176.117 0.081 0.000 0.999 260 I CA -0.522 60.825 61.300 0.079 0.000 1.124 260 I CB 1.227 39.310 38.000 0.139 0.000 1.289 260 I HN 0.099 nan 8.210 nan 0.000 0.441 261 I N 5.981 126.589 120.570 0.062 0.000 2.436 261 I HA 0.379 4.520 4.170 -0.048 0.000 0.289 261 I C -0.655 175.526 176.117 0.107 0.000 1.010 261 I CA -0.535 60.822 61.300 0.095 0.000 1.098 261 I CB 1.782 39.816 38.000 0.056 0.000 1.266 261 I HN 0.512 nan 8.210 nan 0.000 0.434 262 Q N 4.908 124.815 119.800 0.177 0.000 2.353 262 Q HA 0.694 5.006 4.340 -0.048 0.000 0.268 262 Q C -0.994 175.180 176.000 0.291 0.000 1.045 262 Q CA -0.782 55.144 55.803 0.204 0.000 0.811 262 Q CB 2.798 31.731 28.738 0.326 0.000 1.305 262 Q HN 0.796 nan 8.270 nan 0.000 0.447 263 S N 0.049 115.832 115.700 0.139 0.000 2.596 263 S HA 0.945 5.386 4.470 -0.048 0.000 0.270 263 S C 0.021 174.587 174.600 -0.056 0.000 1.155 263 S CA -0.051 58.273 58.200 0.207 0.000 0.827 263 S CB 2.070 65.400 63.200 0.217 0.000 1.130 263 S HN 1.083 nan 8.310 nan 0.000 0.467 264 G N 1.611 110.440 108.800 0.048 0.000 2.460 264 G HA2 -0.054 3.877 3.960 -0.048 0.000 0.207 264 G HA3 -0.054 3.877 3.960 -0.048 0.000 0.207 264 G C -0.413 174.318 174.900 -0.281 0.000 1.170 264 G CA -0.081 44.826 45.100 -0.321 0.000 1.151 264 G HN 0.846 nan 8.290 nan 0.000 0.575 265 K N 0.153 120.320 120.400 -0.388 0.000 2.447 265 K HA 0.325 4.616 4.320 -0.048 0.000 0.205 265 K C -0.122 176.378 176.600 -0.167 0.000 1.059 265 K CA 0.152 56.364 56.287 -0.125 0.000 1.065 265 K CB 0.994 33.440 32.500 -0.092 0.000 0.885 265 K HN 0.272 nan 8.250 nan 0.000 0.545 266 K N 0.607 120.677 120.400 -0.550 0.000 2.507 266 K HA 0.461 4.752 4.320 -0.048 0.000 0.251 266 K C -1.367 174.848 176.600 -0.641 0.000 0.943 266 K CA -0.464 55.603 56.287 -0.366 0.000 0.794 266 K CB 1.471 33.848 32.500 -0.205 0.000 1.188 266 K HN -0.182 nan 8.250 nan 0.000 0.428 267 F N 0.411 120.382 119.950 0.035 0.000 2.599 267 F HA 0.367 4.865 4.527 -0.048 0.000 0.311 267 F C -0.599 175.220 175.800 0.033 0.000 1.076 267 F CA -0.889 57.138 58.000 0.046 0.000 0.937 267 F CB 2.020 41.064 39.000 0.073 0.000 1.282 267 F HN 0.324 nan 8.300 nan 0.000 0.460 268 D N 1.894 122.426 120.400 0.220 0.000 2.620 268 D HA 0.383 4.994 4.640 -0.048 0.000 0.252 268 D C -0.384 175.981 176.300 0.107 0.000 1.207 268 D CA -0.250 53.823 54.000 0.121 0.000 0.884 268 D CB 1.354 42.195 40.800 0.068 0.000 1.262 268 D HN 0.532 nan 8.370 nan 0.000 0.552 269 L N 2.570 123.837 121.223 0.072 0.000 2.700 269 L HA 0.349 4.660 4.340 -0.048 0.000 0.234 269 L C 1.030 177.899 176.870 -0.001 0.000 1.156 269 L CA -0.142 54.718 54.840 0.033 0.000 0.946 269 L CB 0.000 42.062 42.059 0.006 0.000 1.216 269 L HN 0.026 nan 8.230 nan 0.000 0.493 270 R N -0.420 120.083 120.500 0.005 0.000 2.607 270 R HA 0.187 4.498 4.340 -0.048 0.000 0.261 270 R C 1.421 177.714 176.300 -0.012 0.000 1.051 270 R CA -0.269 55.824 56.100 -0.012 0.000 1.110 270 R CB 1.105 31.400 30.300 -0.008 0.000 1.158 270 R HN -0.060 nan 8.270 nan 0.000 0.543 271 V N -1.484 118.418 119.914 -0.019 0.000 2.913 271 V HA -0.157 3.935 4.120 -0.048 0.000 0.260 271 V C 1.600 177.684 176.094 -0.016 0.000 1.098 271 V CA 1.658 63.949 62.300 -0.016 0.000 1.121 271 V CB -0.604 31.224 31.823 0.008 0.000 0.714 271 V HN 0.827 nan 8.190 nan 0.000 0.487 272 S N 1.254 116.950 115.700 -0.007 0.000 2.507 272 S HA 0.263 4.705 4.470 -0.048 0.000 0.235 272 S C 1.227 175.825 174.600 -0.003 0.000 0.988 272 S CA 0.372 58.571 58.200 -0.002 0.000 0.944 272 S CB -0.701 62.500 63.200 0.002 0.000 0.762 272 S HN 1.152 nan 8.310 nan 0.000 0.526 273 A N 1.870 124.689 122.820 -0.002 0.000 2.511 273 A HA 0.502 4.793 4.320 -0.048 0.000 0.242 273 A C 0.503 178.093 177.584 0.009 0.000 1.069 273 A CA -0.129 51.915 52.037 0.012 0.000 0.763 273 A CB 0.158 19.178 19.000 0.033 0.000 1.001 273 A HN 0.535 nan 8.150 nan 0.000 0.498 274 R N 1.440 121.949 120.500 0.013 0.000 2.673 274 R HA 0.369 4.681 4.340 -0.048 0.000 0.281 274 R C -0.676 175.629 176.300 0.008 0.000 0.991 274 R CA -0.586 55.520 56.100 0.009 0.000 0.896 274 R CB 2.191 32.490 30.300 -0.002 0.000 1.201 274 R HN 0.800 nan 8.270 nan 0.000 0.457 275 S N 1.575 117.277 115.700 0.004 0.000 2.558 275 S HA -0.008 4.434 4.470 -0.048 0.000 0.293 275 S C 0.674 175.264 174.600 -0.016 0.000 1.292 275 S CA 0.057 58.255 58.200 -0.003 0.000 1.063 275 S CB 0.525 63.714 63.200 -0.018 0.000 0.831 275 S HN 0.610 nan 8.310 nan 0.000 0.499 276 T N 0.583 115.125 114.554 -0.019 0.000 2.902 276 T HA 0.317 4.638 4.350 -0.048 0.000 0.280 276 T C 0.342 175.024 174.700 -0.029 0.000 0.992 276 T CA -1.029 61.054 62.100 -0.029 0.000 1.015 276 T CB 0.483 69.325 68.868 -0.043 0.000 1.044 276 T HN 0.465 nan 8.240 nan 0.000 0.520 277 N N 1.741 120.423 118.700 -0.030 0.000 2.466 277 N HA 0.129 4.840 4.740 -0.048 0.000 0.251 277 N C -0.865 174.628 175.510 -0.027 0.000 1.164 277 N CA -0.050 52.983 53.050 -0.028 0.000 0.888 277 N CB 0.068 38.539 38.487 -0.026 0.000 1.177 277 N HN 0.586 nan 8.380 nan 0.000 0.498 278 D N 0.450 120.833 120.400 -0.029 0.000 2.181 278 D HA 0.044 4.655 4.640 -0.048 0.000 0.248 278 D C 0.601 176.893 176.300 -0.013 0.000 1.020 278 D CA -0.389 53.595 54.000 -0.026 0.000 0.891 278 D CB 1.394 42.169 40.800 -0.041 0.000 1.187 278 D HN 0.042 nan 8.370 nan 0.000 0.443 279 Q N 1.185 120.984 119.800 -0.002 0.000 2.304 279 Q HA -0.013 4.298 4.340 -0.048 0.000 0.315 279 Q C -0.776 175.242 176.000 0.031 0.000 1.075 279 Q CA -0.164 55.645 55.803 0.009 0.000 0.988 279 Q CB 0.248 28.999 28.738 0.022 0.000 1.146 279 Q HN 0.405 nan 8.270 nan 0.000 0.383 280 L N 5.847 127.077 121.223 0.012 0.000 2.628 280 L HA 0.056 4.367 4.340 -0.048 0.000 0.274 280 L C -1.218 175.688 176.870 0.061 0.000 1.209 280 L CA 0.671 55.525 54.840 0.024 0.000 0.930 280 L CB -0.096 41.947 42.059 -0.028 0.000 1.183 280 L HN 0.716 nan 8.230 nan 0.000 0.492 281 Y N 4.579 124.861 120.300 -0.030 0.000 2.518 281 Y HA 0.473 4.993 4.550 -0.050 0.000 0.344 281 Y C 0.976 176.868 175.900 -0.013 0.000 0.982 281 Y CA -0.632 57.457 58.100 -0.018 0.000 1.234 281 Y CB 1.012 39.473 38.460 0.001 0.000 1.114 281 Y HN 0.723 nan 8.280 nan 0.000 0.515 282 G N 6.179 114.758 108.800 -0.368 0.000 3.581 282 G HA2 0.081 4.012 3.960 -0.048 0.000 0.255 282 G HA3 0.081 4.012 3.960 -0.048 0.000 0.255 282 G C -0.456 174.239 174.900 -0.341 0.000 1.121 282 G CA -0.272 44.630 45.100 -0.330 0.000 1.739 282 G HN 0.631 nan 8.290 nan 0.000 0.646 283 N N -0.322 118.198 118.700 -0.299 0.000 2.555 283 N HA 0.464 5.175 4.740 -0.048 0.000 0.265 283 N C 0.486 176.072 175.510 0.125 0.000 1.135 283 N CA 0.563 53.541 53.050 -0.119 0.000 0.925 283 N CB 1.580 39.928 38.487 -0.232 0.000 1.662 283 N HN 0.650 nan 8.380 nan 0.000 0.489 284 G N 1.466 110.343 108.800 0.129 0.000 2.520 284 G HA2 -0.228 3.704 3.960 -0.048 0.000 0.248 284 G HA3 -0.228 3.704 3.960 -0.048 0.000 0.248 284 G C -0.799 174.185 174.900 0.139 0.000 1.161 284 G CA 0.110 45.300 45.100 0.150 0.000 0.946 284 G HN 0.791 nan 8.290 nan 0.000 0.565 285 C N 0.583 120.002 119.300 0.199 0.000 2.303 285 C HA 0.769 5.200 4.460 -0.048 0.000 0.326 285 C C 0.592 175.743 174.990 0.267 0.000 1.285 285 C CA -0.223 58.876 59.018 0.136 0.000 1.675 285 C CB -0.222 27.508 27.740 -0.017 0.000 2.289 285 C HN 0.546 nan 8.230 nan 0.000 0.512 286 I N 4.201 124.926 120.570 0.258 0.000 2.436 286 I HA 0.428 4.569 4.170 -0.048 0.000 0.289 286 I C -0.572 175.730 176.117 0.308 0.000 1.010 286 I CA -0.190 61.313 61.300 0.338 0.000 1.098 286 I CB 1.094 39.284 38.000 0.316 0.000 1.266 286 I HN 0.413 nan 8.210 nan 0.000 0.434 287 L N 6.170 127.567 121.223 0.290 0.000 2.307 287 L HA 0.837 5.149 4.340 -0.048 0.000 0.284 287 L C -0.082 176.932 176.870 0.239 0.000 1.023 287 L CA -0.586 54.375 54.840 0.202 0.000 0.810 287 L CB 1.634 43.796 42.059 0.173 0.000 1.231 287 L HN 0.631 nan 8.230 nan 0.000 0.423 288 A N 2.199 125.156 122.820 0.230 0.000 2.371 288 A HA 0.841 5.132 4.320 -0.048 0.000 0.311 288 A C -0.725 176.975 177.584 0.193 0.000 1.068 288 A CA -0.442 51.739 52.037 0.240 0.000 0.744 288 A CB 1.761 20.979 19.000 0.362 0.000 1.239 288 A HN 0.590 nan 8.150 nan 0.000 0.435 289 S N 0.263 116.076 115.700 0.189 0.000 2.557 289 S HA 0.713 5.155 4.470 -0.048 0.000 0.291 289 S C -0.522 174.207 174.600 0.215 0.000 1.116 289 S CA -0.423 57.920 58.200 0.237 0.000 0.992 289 S CB 1.039 64.413 63.200 0.290 0.000 1.028 289 S HN 1.683 nan 8.310 nan 0.000 0.484 290 C N 0.073 119.487 119.300 0.191 0.000 3.173 290 C HA 1.027 5.459 4.460 -0.048 0.000 0.310 290 C C -0.038 174.998 174.990 0.078 0.000 1.306 290 C CA -0.703 58.337 59.018 0.036 0.000 1.426 290 C CB 0.864 28.686 27.740 0.137 0.000 1.800 290 C HN 1.030 nan 8.230 nan 0.000 0.470 291 G N 2.799 111.533 108.800 -0.109 0.000 2.738 291 G HA2 0.550 4.481 3.960 -0.048 0.000 0.281 291 G HA3 0.550 4.481 3.960 -0.048 0.000 0.281 291 G C -0.924 173.943 174.900 -0.054 0.000 1.527 291 G CA -0.214 44.859 45.100 -0.044 0.000 1.132 291 G HN 0.764 nan 8.290 nan 0.000 0.569 292 I N 1.003 121.521 120.570 -0.087 0.000 2.662 292 I HA 0.451 4.593 4.170 -0.048 0.000 0.291 292 I C 0.487 176.561 176.117 -0.072 0.000 1.046 292 I CA -0.512 60.619 61.300 -0.281 0.000 1.361 292 I CB 1.721 39.538 38.000 -0.304 0.000 1.429 292 I HN 0.407 nan 8.210 nan 0.000 0.558 293 R N 4.494 124.945 120.500 -0.081 0.000 2.480 293 R HA 0.333 4.644 4.340 -0.048 0.000 0.306 293 R C -1.839 174.503 176.300 0.070 0.000 0.958 293 R CA -0.572 55.545 56.100 0.029 0.000 0.861 293 R CB 1.435 31.747 30.300 0.019 0.000 1.171 293 R HN 0.522 nan 8.270 nan 0.000 0.445 294 Y N 4.833 125.156 120.300 0.038 0.000 2.350 294 Y HA 0.194 4.714 4.550 -0.050 0.000 0.338 294 Y C -0.066 175.835 175.900 0.002 0.000 0.961 294 Y CA -0.767 57.361 58.100 0.045 0.000 1.100 294 Y CB 1.223 39.769 38.460 0.144 0.000 1.179 294 Y HN 0.921 nan 8.280 nan 0.000 0.454 295 N N 4.458 122.637 118.700 -0.868 0.000 2.721 295 N HA -0.298 4.414 4.740 -0.048 0.000 0.249 295 N C -0.320 174.935 175.510 -0.425 0.000 1.072 295 N CA 1.574 54.152 53.050 -0.787 0.000 0.710 295 N CB -1.093 36.702 38.487 -1.154 0.000 0.993 295 N HN 0.909 nan 8.380 nan 0.000 0.547 296 N N -3.903 114.604 118.700 -0.322 0.000 2.984 296 N HA -0.254 4.457 4.740 -0.048 0.000 0.227 296 N C -1.045 174.255 175.510 -0.351 0.000 0.903 296 N CA 1.343 54.203 53.050 -0.317 0.000 0.995 296 N CB -1.451 36.780 38.487 -0.426 0.000 1.065 296 N HN 0.534 nan 8.380 nan 0.000 0.585 297 Y N 1.405 121.659 120.300 -0.077 0.000 2.452 297 Y HA 0.295 4.817 4.550 -0.047 0.000 0.348 297 Y C 1.180 177.115 175.900 0.058 0.000 0.985 297 Y CA -0.555 57.552 58.100 0.012 0.000 1.214 297 Y CB 0.687 39.197 38.460 0.083 0.000 1.136 297 Y HN 0.042 nan 8.280 nan 0.000 0.523 298 C N 2.067 121.442 119.300 0.126 0.000 2.604 298 C HA 0.578 5.009 4.460 -0.048 0.000 0.396 298 C C 0.610 175.722 174.990 0.204 0.000 1.282 298 C CA -0.381 58.729 59.018 0.155 0.000 2.292 298 C CB 0.295 28.130 27.740 0.158 0.000 2.633 298 C HN 0.857 nan 8.230 nan 0.000 0.620 299 S N 0.658 116.489 115.700 0.219 0.000 2.697 299 S HA 0.686 5.127 4.470 -0.048 0.000 0.289 299 S C -1.062 173.726 174.600 0.313 0.000 1.149 299 S CA -0.584 57.752 58.200 0.227 0.000 0.850 299 S CB 1.839 65.143 63.200 0.174 0.000 1.151 299 S HN 0.826 nan 8.310 nan 0.000 0.491 300 N N 0.583 119.465 118.700 0.303 0.000 2.431 300 N HA 0.563 5.275 4.740 -0.048 0.000 0.275 300 N C -1.952 173.719 175.510 0.268 0.000 1.091 300 N CA -0.357 52.913 53.050 0.366 0.000 0.922 300 N CB 1.253 40.041 38.487 0.501 0.000 1.666 300 N HN 0.684 nan 8.380 nan 0.000 0.484 301 I N 1.740 122.465 120.570 0.258 0.000 2.656 301 I HA 0.567 4.709 4.170 -0.048 0.000 0.292 301 I C -1.299 174.935 176.117 0.195 0.000 1.144 301 I CA -0.281 61.146 61.300 0.212 0.000 1.038 301 I CB 2.109 40.232 38.000 0.205 0.000 1.244 301 I HN 0.467 nan 8.210 nan 0.000 0.420 302 T N 6.391 121.030 114.554 0.142 0.000 2.861 302 T HA 0.620 4.942 4.350 -0.048 0.000 0.287 302 T C -0.764 173.967 174.700 0.052 0.000 1.003 302 T CA -0.711 61.452 62.100 0.104 0.000 0.977 302 T CB 1.481 70.391 68.868 0.069 0.000 0.996 302 T HN 0.424 nan 8.240 nan 0.000 0.448 303 R N 1.379 121.881 120.500 0.003 0.000 2.807 303 R HA 0.645 4.956 4.340 -0.048 0.000 0.276 303 R C -0.774 175.334 176.300 -0.320 0.000 0.979 303 R CA -0.758 55.239 56.100 -0.172 0.000 0.928 303 R CB 2.002 32.129 30.300 -0.289 0.000 1.191 303 R HN 0.554 nan 8.270 nan 0.000 0.471 304 T N 2.700 117.050 114.554 -0.340 0.000 2.795 304 T HA 0.544 4.866 4.350 -0.048 0.000 0.282 304 T C -0.444 173.866 174.700 -0.651 0.000 0.980 304 T CA -0.239 61.668 62.100 -0.322 0.000 1.012 304 T CB 0.349 69.177 68.868 -0.066 0.000 0.936 304 T HN 0.197 nan 8.240 nan 0.000 0.457 305 F N 2.434 122.408 119.950 0.041 0.000 2.443 305 F HA 0.543 5.041 4.527 -0.049 0.000 0.335 305 F C 0.068 175.875 175.800 0.011 0.000 1.104 305 F CA -1.186 56.854 58.000 0.067 0.000 1.013 305 F CB 1.061 40.185 39.000 0.205 0.000 1.136 305 F HN 0.192 nan 8.300 nan 0.000 0.470 306 L N 5.171 126.441 121.223 0.079 0.000 2.280 306 L HA 0.459 4.770 4.340 -0.048 0.000 0.287 306 L C -0.890 175.987 176.870 0.011 0.000 1.023 306 L CA -0.712 54.115 54.840 -0.022 0.000 0.819 306 L CB 1.009 42.969 42.059 -0.166 0.000 1.212 306 L HN 0.399 nan 8.230 nan 0.000 0.420 307 I N 3.115 123.723 120.570 0.065 0.000 2.328 307 I HA 0.202 4.343 4.170 -0.048 0.000 0.287 307 I C 0.214 176.344 176.117 0.021 0.000 1.012 307 I CA -0.520 60.829 61.300 0.081 0.000 1.195 307 I CB 0.735 38.834 38.000 0.165 0.000 1.350 307 I HN 0.649 nan 8.210 nan 0.000 0.464 308 D N 5.030 125.389 120.400 -0.069 0.000 2.697 308 D HA -0.120 4.491 4.640 -0.048 0.000 0.238 308 D C -1.964 174.370 176.300 0.056 0.000 1.152 308 D CA 0.297 54.341 54.000 0.074 0.000 0.666 308 D CB -0.615 40.272 40.800 0.144 0.000 1.037 308 D HN 0.381 nan 8.370 nan 0.000 0.423 309 P HA 0.062 nan 4.420 nan 0.000 0.272 309 P C 0.386 177.689 177.300 0.005 0.000 1.223 309 P CA -0.173 62.913 63.100 -0.025 0.000 0.784 309 P CB 0.841 32.505 31.700 -0.059 0.000 0.923 310 S N 0.821 116.495 115.700 -0.045 0.000 2.608 310 S HA 0.088 4.529 4.470 -0.048 0.000 0.261 310 S C 1.219 175.811 174.600 -0.014 0.000 1.314 310 S CA -0.400 57.789 58.200 -0.018 0.000 0.992 310 S CB 0.480 63.659 63.200 -0.035 0.000 0.935 310 S HN 0.471 nan 8.310 nan 0.000 0.564 311 E N 0.755 120.962 120.200 0.013 0.000 2.085 311 E HA -0.134 4.187 4.350 -0.048 0.000 0.194 311 E C 0.654 177.269 176.600 0.024 0.000 0.994 311 E CA 1.206 57.620 56.400 0.024 0.000 0.801 311 E CB -0.097 29.619 29.700 0.027 0.000 0.743 311 E HN 0.717 nan 8.360 nan 0.000 0.453 315 N N 1.014 119.781 118.700 0.110 0.000 2.120 315 N HA -0.146 4.565 4.740 -0.048 0.000 0.188 315 N C 1.405 177.000 175.510 0.142 0.000 1.024 315 N CA 1.623 54.737 53.050 0.107 0.000 0.852 315 N CB -0.274 38.251 38.487 0.063 0.000 1.003 315 N HN 0.685 nan 8.380 nan 0.000 0.424 316 N N -0.234 118.561 118.700 0.158 0.000 2.244 316 N HA -0.166 4.546 4.740 -0.048 0.000 0.183 316 N C 1.500 177.172 175.510 0.270 0.000 1.016 316 N CA 0.448 53.611 53.050 0.189 0.000 0.866 316 N CB -0.098 38.499 38.487 0.184 0.000 0.980 316 N HN 0.281 nan 8.380 nan 0.000 0.430 317 Y N 2.179 122.576 120.300 0.162 0.000 2.181 317 Y HA -0.211 4.310 4.550 -0.048 0.000 0.288 317 Y C 1.655 177.636 175.900 0.136 0.000 1.146 317 Y CA 1.492 59.677 58.100 0.142 0.000 1.164 317 Y CB -0.162 38.342 38.460 0.074 0.000 0.982 317 Y HN 0.034 nan 8.280 nan 0.000 0.515 318 D N -0.267 120.202 120.400 0.116 0.000 2.123 318 D HA -0.246 4.365 4.640 -0.048 0.000 0.196 318 D C 2.037 178.357 176.300 0.033 0.000 0.992 318 D CA 1.640 55.668 54.000 0.046 0.000 0.833 318 D CB -0.806 40.062 40.800 0.113 0.000 0.954 318 D HN 0.468 nan 8.370 nan 0.000 0.455 319 F N 0.897 120.841 119.950 -0.010 0.000 2.146 319 F HA -0.157 4.342 4.527 -0.048 0.000 0.298 319 F C 2.172 178.024 175.800 0.087 0.000 1.096 319 F CA 0.614 58.627 58.000 0.021 0.000 1.275 319 F CB -0.121 38.868 39.000 -0.019 0.000 1.008 319 F HN -0.122 nan 8.300 nan 0.000 0.480 320 L N 0.585 121.826 121.223 0.031 0.000 2.013 320 L HA -0.259 4.052 4.340 -0.048 0.000 0.212 320 L C 2.183 179.007 176.870 -0.077 0.000 1.073 320 L CA 1.853 56.748 54.840 0.092 0.000 0.753 320 L CB -0.838 41.286 42.059 0.109 0.000 0.890 320 L HN 0.236 nan 8.230 nan 0.000 0.432 321 L N -1.531 119.529 121.223 -0.272 0.000 2.012 321 L HA -0.265 4.046 4.340 -0.048 0.000 0.210 321 L C 2.376 179.165 176.870 -0.135 0.000 1.073 321 L CA 1.972 56.684 54.840 -0.212 0.000 0.748 321 L CB -1.170 40.736 42.059 -0.255 0.000 0.891 321 L HN 0.305 nan 8.230 nan 0.000 0.431 322 T N 0.262 114.716 114.554 -0.167 0.000 2.720 322 T HA -0.209 4.112 4.350 -0.048 0.000 0.268 322 T C 1.821 176.383 174.700 -0.230 0.000 1.037 322 T CA 1.422 63.434 62.100 -0.146 0.000 1.144 322 T CB -0.291 68.531 68.868 -0.077 0.000 0.864 322 T HN 0.120 nan 8.240 nan 0.000 0.444 323 L N 1.141 122.121 121.223 -0.405 0.000 2.046 323 L HA -0.058 4.253 4.340 -0.048 0.000 0.208 323 L C 2.550 179.288 176.870 -0.220 0.000 1.077 323 L CA 1.799 56.384 54.840 -0.426 0.000 0.747 323 L CB -0.824 40.922 42.059 -0.522 0.000 0.896 323 L HN 0.238 nan 8.230 nan 0.000 0.432 324 Q N -0.382 119.471 119.800 0.088 0.000 2.061 324 Q HA -0.305 4.007 4.340 -0.048 0.000 0.204 324 Q C 2.361 178.421 176.000 0.101 0.000 0.984 324 Q CA 2.258 58.219 55.803 0.263 0.000 0.846 324 Q CB -0.147 28.790 28.738 0.332 0.000 0.902 324 Q HN 0.583 nan 8.270 nan 0.000 0.421 325 K N 0.204 120.614 120.400 0.017 0.000 2.057 325 K HA -0.249 4.042 4.320 -0.048 0.000 0.207 325 K C 1.931 178.488 176.600 -0.071 0.000 1.049 325 K CA 1.729 58.019 56.287 0.005 0.000 0.931 325 K CB -0.086 32.395 32.500 -0.032 0.000 0.714 325 K HN 0.074 nan 8.250 nan 0.000 0.440 326 E N 1.068 121.143 120.200 -0.208 0.000 2.051 326 E HA -0.171 4.150 4.350 -0.048 0.000 0.192 326 E C 1.797 178.215 176.600 -0.303 0.000 0.991 326 E CA 1.645 57.829 56.400 -0.361 0.000 0.799 326 E CB -0.226 28.969 29.700 -0.841 0.000 0.748 326 E HN 0.432 nan 8.360 nan 0.000 0.449 327 I N -0.333 120.072 120.570 -0.275 0.000 2.142 327 I HA -0.265 3.877 4.170 -0.048 0.000 0.240 327 I C 2.241 178.283 176.117 -0.125 0.000 1.078 327 I CA 1.092 62.266 61.300 -0.210 0.000 1.343 327 I CB -0.216 37.675 38.000 -0.182 0.000 1.046 327 I HN 0.069 nan 8.210 nan 0.000 0.405 328 V N 0.034 119.919 119.914 -0.048 0.000 2.453 328 V HA -0.209 3.882 4.120 -0.048 0.000 0.247 328 V C 2.384 178.461 176.094 -0.030 0.000 1.048 328 V CA 2.246 64.525 62.300 -0.035 0.000 1.049 328 V CB -0.765 31.080 31.823 0.037 0.000 0.672 328 V HN 0.457 nan 8.190 nan 0.000 0.457 329 T N -0.046 114.498 114.554 -0.016 0.000 2.851 329 T HA -0.071 4.250 4.350 -0.048 0.000 0.262 329 T C 1.552 176.227 174.700 -0.043 0.000 1.043 329 T CA 1.822 63.914 62.100 -0.014 0.000 1.140 329 T CB -0.194 68.668 68.868 -0.010 0.000 0.872 329 T HN 0.580 nan 8.240 nan 0.000 0.446 330 N N -0.646 118.007 118.700 -0.079 0.000 2.382 330 N HA 0.371 5.082 4.740 -0.048 0.000 0.200 330 N C 1.381 176.838 175.510 -0.089 0.000 1.122 330 N CA 0.056 53.059 53.050 -0.080 0.000 0.870 330 N CB 0.688 39.119 38.487 -0.094 0.000 1.176 330 N HN 0.192 nan 8.380 nan 0.000 0.474 331 I N 0.170 120.669 120.570 -0.117 0.000 3.039 331 I HA 0.078 4.220 4.170 -0.048 0.000 0.270 331 I C 0.089 176.140 176.117 -0.110 0.000 1.150 331 I CA 0.096 61.325 61.300 -0.118 0.000 1.448 331 I CB 0.492 38.396 38.000 -0.159 0.000 1.197 331 I HN 0.035 nan 8.210 nan 0.000 0.450 332 L N 3.696 124.841 121.223 -0.131 0.000 2.404 332 L HA 0.220 4.532 4.340 -0.048 0.000 0.277 332 L C -0.300 176.503 176.870 -0.113 0.000 1.184 332 L CA 0.506 55.246 54.840 -0.167 0.000 1.013 332 L CB -0.696 41.225 42.059 -0.231 0.000 1.318 332 L HN -0.050 nan 8.230 nan 0.000 0.435 333 K N 4.569 124.925 120.400 -0.073 0.000 2.259 333 K HA 0.584 4.875 4.320 -0.048 0.000 0.249 333 K C -2.586 174.016 176.600 0.004 0.000 0.942 333 K CA -2.185 54.085 56.287 -0.029 0.000 0.816 333 K CB 1.423 33.910 32.500 -0.021 0.000 1.155 333 K HN 0.131 nan 8.250 nan 0.000 0.428 334 P HA 0.016 nan 4.420 nan 0.000 0.266 334 P C 0.704 178.032 177.300 0.048 0.000 1.195 334 P CA 0.891 64.027 63.100 0.060 0.000 0.768 334 P CB 0.428 32.160 31.700 0.054 0.000 0.838 335 G N 1.840 110.678 108.800 0.062 0.000 2.234 335 G HA2 -0.227 3.705 3.960 -0.048 0.000 0.235 335 G HA3 -0.227 3.705 3.960 -0.048 0.000 0.235 335 G C 0.189 175.106 174.900 0.029 0.000 0.997 335 G CA -0.429 44.697 45.100 0.042 0.000 0.623 335 G HN 0.550 nan 8.290 nan 0.000 0.514 336 R N 1.503 122.020 120.500 0.028 0.000 2.410 336 R HA 0.531 4.842 4.340 -0.048 0.000 0.288 336 R C 0.867 177.170 176.300 0.006 0.000 1.051 336 R CA 0.254 56.358 56.100 0.008 0.000 1.021 336 R CB 0.820 31.116 30.300 -0.007 0.000 1.032 336 R HN 0.404 nan 8.270 nan 0.000 0.481 337 T N -0.510 114.028 114.554 -0.027 0.000 2.868 337 T HA 0.144 4.465 4.350 -0.048 0.000 0.292 337 T C -1.811 172.855 174.700 -0.058 0.000 1.028 337 T CA -1.711 60.342 62.100 -0.078 0.000 1.059 337 T CB 1.184 69.992 68.868 -0.100 0.000 0.991 337 T HN 0.228 nan 8.240 nan 0.000 0.531 338 P HA -0.136 nan 4.420 nan 0.000 0.216 338 P C 1.558 178.858 177.300 -0.001 0.000 1.153 338 P CA 1.272 64.352 63.100 -0.034 0.000 0.858 338 P CB 0.054 31.694 31.700 -0.101 0.000 0.789 339 K N 0.271 120.648 120.400 -0.039 0.000 2.032 339 K HA -0.225 4.066 4.320 -0.048 0.000 0.209 339 K C 1.969 178.601 176.600 0.053 0.000 1.048 339 K CA 1.797 58.093 56.287 0.015 0.000 0.927 339 K CB -0.343 32.147 32.500 -0.017 0.000 0.712 339 K HN 0.074 nan 8.250 nan 0.000 0.441 340 E N 0.024 120.233 120.200 0.016 0.000 2.058 340 E HA -0.186 4.135 4.350 -0.048 0.000 0.194 340 E C 2.030 178.638 176.600 0.013 0.000 0.997 340 E CA 1.547 57.955 56.400 0.013 0.000 0.801 340 E CB -0.028 29.669 29.700 -0.004 0.000 0.746 340 E HN 0.106 nan 8.360 nan 0.000 0.450 341 V N 0.537 120.457 119.914 0.010 0.000 2.255 341 V HA -0.291 3.800 4.120 -0.048 0.000 0.247 341 V C 2.033 178.133 176.094 0.011 0.000 1.051 341 V CA 2.045 64.338 62.300 -0.011 0.000 1.018 341 V CB -0.538 31.264 31.823 -0.035 0.000 0.641 341 V HN 0.327 nan 8.190 nan 0.000 0.445 342 Y N 0.946 121.228 120.300 -0.031 0.000 2.181 342 Y HA -0.224 4.297 4.550 -0.048 0.000 0.288 342 Y C 2.569 178.475 175.900 0.010 0.000 1.146 342 Y CA 2.108 60.209 58.100 0.001 0.000 1.164 342 Y CB -0.121 38.347 38.460 0.013 0.000 0.982 342 Y HN 0.357 nan 8.280 nan 0.000 0.515 343 E N -0.794 119.466 120.200 0.099 0.000 2.110 343 E HA -0.201 4.120 4.350 -0.048 0.000 0.193 343 E C 2.312 178.882 176.600 -0.051 0.000 0.988 343 E CA 1.456 57.876 56.400 0.032 0.000 0.804 343 E CB -0.202 29.535 29.700 0.062 0.000 0.745 343 E HN 0.354 nan 8.360 nan 0.000 0.458 344 S N 0.279 115.947 115.700 -0.053 0.000 2.382 344 S HA -0.126 4.315 4.470 -0.048 0.000 0.228 344 S C 2.167 176.706 174.600 -0.103 0.000 1.027 344 S CA 0.812 58.975 58.200 -0.061 0.000 0.991 344 S CB -0.081 63.085 63.200 -0.057 0.000 0.823 344 S HN 0.068 nan 8.310 nan 0.000 0.469 345 V N 2.522 122.316 119.914 -0.199 0.000 2.261 345 V HA -0.166 3.925 4.120 -0.048 0.000 0.246 345 V C 2.223 178.142 176.094 -0.292 0.000 1.047 345 V CA 1.308 63.432 62.300 -0.292 0.000 1.015 345 V CB -0.661 30.915 31.823 -0.411 0.000 0.642 345 V HN 0.419 nan 8.190 nan 0.000 0.446 346 I N 0.186 120.551 120.570 -0.341 0.000 2.163 346 I HA -0.272 3.869 4.170 -0.048 0.000 0.243 346 I C 2.542 178.595 176.117 -0.106 0.000 1.085 346 I CA 1.921 63.084 61.300 -0.227 0.000 1.347 346 I CB -1.279 36.635 38.000 -0.142 0.000 1.044 346 I HN 0.521 nan 8.210 nan 0.000 0.408 347 E N 0.340 120.501 120.200 -0.066 0.000 2.070 347 E HA -0.309 4.013 4.350 -0.048 0.000 0.197 347 E C 2.422 179.019 176.600 -0.004 0.000 1.004 347 E CA 1.705 58.090 56.400 -0.025 0.000 0.805 347 E CB -0.352 29.343 29.700 -0.008 0.000 0.744 347 E HN 0.513 nan 8.360 nan 0.000 0.451 348 Y N 0.843 121.079 120.300 -0.107 0.000 2.145 348 Y HA -0.183 4.338 4.550 -0.048 0.000 0.286 348 Y C 1.987 177.864 175.900 -0.040 0.000 1.145 348 Y CA 1.920 59.974 58.100 -0.077 0.000 1.148 348 Y CB -0.083 38.314 38.460 -0.106 0.000 0.981 348 Y HN 0.043 nan 8.280 nan 0.000 0.507 349 I N -0.039 120.539 120.570 0.012 0.000 2.179 349 I HA -0.269 3.872 4.170 -0.048 0.000 0.242 349 I C 2.351 178.391 176.117 -0.127 0.000 1.088 349 I CA 1.394 62.684 61.300 -0.016 0.000 1.357 349 I CB -0.502 37.466 38.000 -0.053 0.000 1.051 349 I HN 0.238 nan 8.210 nan 0.000 0.409 350 E N 1.204 121.340 120.200 -0.107 0.000 2.118 350 E HA -0.239 4.082 4.350 -0.048 0.000 0.195 350 E C 2.103 178.624 176.600 -0.133 0.000 0.992 350 E CA 1.434 57.773 56.400 -0.101 0.000 0.804 350 E CB -0.059 29.602 29.700 -0.066 0.000 0.741 350 E HN 0.371 nan 8.360 nan 0.000 0.458 351 K N -0.603 119.698 120.400 -0.166 0.000 2.228 351 K HA -0.042 4.249 4.320 -0.048 0.000 0.202 351 K C 2.101 178.560 176.600 -0.234 0.000 1.051 351 K CA 1.439 57.616 56.287 -0.183 0.000 0.960 351 K CB 0.030 32.420 32.500 -0.183 0.000 0.743 351 K HN 0.228 nan 8.250 nan 0.000 0.458 352 T N -2.312 112.053 114.554 -0.315 0.000 3.044 352 T HA 0.164 4.486 4.350 -0.048 0.000 0.237 352 T C 0.526 175.006 174.700 -0.366 0.000 1.001 352 T CA -0.044 61.861 62.100 -0.325 0.000 1.160 352 T CB 0.242 68.902 68.868 -0.347 0.000 0.889 352 T HN -0.225 nan 8.240 nan 0.000 0.442 353 K N 2.152 122.282 120.400 -0.450 0.000 2.954 353 K HA 0.315 4.606 4.320 -0.048 0.000 0.171 353 K C -2.405 174.010 176.600 -0.309 0.000 1.079 353 K CA -1.990 53.997 56.287 -0.500 0.000 0.908 353 K CB 1.754 33.694 32.500 -0.933 0.000 1.142 353 K HN 0.220 nan 8.250 nan 0.000 0.613 354 P HA -0.238 nan 4.420 nan 0.000 0.218 354 P C 1.113 178.353 177.300 -0.101 0.000 1.148 354 P CA 1.373 64.396 63.100 -0.128 0.000 0.822 354 P CB 0.328 31.967 31.700 -0.101 0.000 0.784 355 E N 0.603 120.729 120.200 -0.124 0.000 2.331 355 E HA -0.149 4.173 4.350 -0.048 0.000 0.199 355 E C 1.897 178.449 176.600 -0.080 0.000 1.008 355 E CA 0.898 57.242 56.400 -0.092 0.000 0.843 355 E CB -1.199 28.440 29.700 -0.102 0.000 0.761 355 E HN 0.337 nan 8.360 nan 0.000 0.507 356 L N 0.681 121.826 121.223 -0.130 0.000 2.446 356 L HA 0.002 4.314 4.340 -0.048 0.000 0.219 356 L C 2.421 179.401 176.870 0.184 0.000 1.116 356 L CA -0.010 54.776 54.840 -0.090 0.000 0.844 356 L CB 0.011 41.797 42.059 -0.456 0.000 0.970 356 L HN -0.049 nan 8.230 nan 0.000 0.457 357 V N 1.017 121.002 119.914 0.118 0.000 2.282 357 V HA -0.205 3.887 4.120 -0.048 0.000 0.249 357 V C -0.185 176.049 176.094 0.233 0.000 1.057 357 V CA 2.062 64.468 62.300 0.177 0.000 1.032 357 V CB -1.642 30.227 31.823 0.077 0.000 0.645 357 V HN 0.393 nan 8.190 nan 0.000 0.447 358 P HA -0.077 nan 4.420 nan 0.000 0.225 358 P C 0.838 178.257 177.300 0.198 0.000 1.148 358 P CA 1.238 64.431 63.100 0.154 0.000 0.779 358 P CB -0.252 31.506 31.700 0.096 0.000 0.780 359 N N -1.735 117.133 118.700 0.280 0.000 2.424 359 N HA 0.045 4.756 4.740 -0.048 0.000 0.178 359 N C 0.275 176.025 175.510 0.400 0.000 1.060 359 N CA -0.118 53.128 53.050 0.328 0.000 0.901 359 N CB -0.392 38.306 38.487 0.352 0.000 0.979 359 N HN 0.132 nan 8.380 nan 0.000 0.451 360 F N 2.366 122.454 119.950 0.229 0.000 2.506 360 F HA 0.018 4.518 4.527 -0.046 0.000 0.351 360 F C 1.124 176.923 175.800 -0.001 0.000 1.136 360 F CA -0.855 57.114 58.000 -0.052 0.000 1.298 360 F CB 0.531 39.518 39.000 -0.021 0.000 1.145 360 F HN -0.007 nan 8.300 nan 0.000 0.593 361 T N 2.774 116.901 114.554 -0.711 0.000 2.906 361 T HA 0.043 4.364 4.350 -0.048 0.000 0.320 361 T C 0.874 175.399 174.700 -0.293 0.000 1.088 361 T CA -0.761 61.060 62.100 -0.466 0.000 1.120 361 T CB 0.777 69.356 68.868 -0.483 0.000 1.000 361 T HN 0.596 nan 8.240 nan 0.000 0.550 362 K N 1.347 121.669 120.400 -0.130 0.000 2.432 362 K HA 0.039 4.330 4.320 -0.048 0.000 0.196 362 K C 0.477 176.900 176.600 -0.294 0.000 1.038 362 K CA 0.478 56.700 56.287 -0.107 0.000 0.986 362 K CB -0.390 32.046 32.500 -0.106 0.000 0.782 362 K HN 0.893 nan 8.250 nan 0.000 0.485 363 N N -1.001 117.601 118.700 -0.162 0.000 2.647 363 N HA 0.223 4.935 4.740 -0.048 0.000 0.266 363 N C -0.042 175.507 175.510 0.065 0.000 1.373 363 N CA -0.923 52.069 53.050 -0.096 0.000 0.807 363 N CB 0.689 39.106 38.487 -0.116 0.000 1.513 363 N HN -0.069 nan 8.380 nan 0.000 0.505 364 I N -3.965 116.707 120.570 0.171 0.000 3.816 364 I HA 0.751 4.892 4.170 -0.048 0.000 0.334 364 I C 0.633 176.835 176.117 0.142 0.000 1.551 364 I CA -0.236 61.177 61.300 0.188 0.000 1.153 364 I CB -0.327 37.797 38.000 0.206 0.000 1.197 364 I HN 0.947 nan 8.210 nan 0.000 0.439 365 G N 1.688 110.528 108.800 0.066 0.000 2.384 365 G HA2 0.120 4.052 3.960 -0.048 0.000 0.200 365 G HA3 0.120 4.052 3.960 -0.048 0.000 0.200 365 G C -0.500 174.418 174.900 0.031 0.000 1.205 365 G CA -0.128 44.989 45.100 0.028 0.000 1.116 365 G HN 1.162 nan 8.290 nan 0.000 0.547 366 S N -1.729 114.002 115.700 0.052 0.000 2.595 366 S HA 0.623 5.064 4.470 -0.048 0.000 0.270 366 S C -0.863 173.791 174.600 0.089 0.000 1.145 366 S CA 0.170 58.418 58.200 0.080 0.000 0.825 366 S CB 1.455 64.624 63.200 -0.052 0.000 1.107 366 S HN 2.132 nan 8.310 nan 0.000 0.461 367 L N 1.738 122.932 121.223 -0.048 0.000 2.559 367 L HA 0.475 4.787 4.340 -0.048 0.000 0.282 367 L C -0.211 176.470 176.870 -0.314 0.000 1.232 367 L CA 0.623 55.164 54.840 -0.499 0.000 0.885 367 L CB -0.025 41.625 42.059 -0.682 0.000 1.131 367 L HN 0.736 nan 8.230 nan 0.000 0.498 368 I N 3.832 124.202 120.570 -0.332 0.000 2.740 368 I HA 0.827 4.969 4.170 -0.048 0.000 0.303 368 I C 0.241 176.276 176.117 -0.135 0.000 1.044 368 I CA 0.215 61.397 61.300 -0.196 0.000 1.064 368 I CB 1.834 39.772 38.000 -0.105 0.000 1.249 368 I HN 0.714 nan 8.210 nan 0.000 0.433 369 G N 4.336 113.095 108.800 -0.069 0.000 2.623 369 G HA2 0.084 4.016 3.960 -0.048 0.000 0.085 369 G HA3 0.084 4.016 3.960 -0.048 0.000 0.085 369 G C 0.111 174.946 174.900 -0.108 0.000 1.116 369 G CA -0.384 44.717 45.100 0.002 0.000 1.200 369 G HN 0.522 nan 8.290 nan 0.000 0.556 370 L N 0.881 121.921 121.223 -0.306 0.000 2.131 370 L HA 0.160 4.471 4.340 -0.048 0.000 0.210 370 L C 1.332 178.037 176.870 -0.276 0.000 1.092 370 L CA 1.171 55.730 54.840 -0.468 0.000 0.759 370 L CB -0.028 41.647 42.059 -0.640 0.000 0.903 370 L HN 0.484 nan 8.230 nan 0.000 0.435 371 E N -0.736 119.314 120.200 -0.249 0.000 2.197 371 E HA 0.018 4.339 4.350 -0.048 0.000 0.281 371 E C 0.584 177.003 176.600 -0.301 0.000 0.995 371 E CA -0.413 55.839 56.400 -0.246 0.000 0.808 371 E CB 1.152 30.805 29.700 -0.079 0.000 1.093 371 E HN 0.120 nan 8.360 nan 0.000 0.394 372 F N 4.943 124.450 119.950 -0.739 0.000 2.102 372 F HA -0.038 4.466 4.527 -0.038 0.000 0.298 372 F C 1.125 176.790 175.800 -0.226 0.000 1.105 372 F CA 0.965 58.689 58.000 -0.461 0.000 1.239 372 F CB 0.419 39.111 39.000 -0.514 0.000 0.991 372 F HN 0.306 nan 8.300 nan 0.000 0.474 373 R N 1.176 121.437 120.500 -0.400 0.000 2.625 373 R HA 0.071 4.383 4.340 -0.048 0.000 0.286 373 R C -1.481 174.735 176.300 -0.139 0.000 1.406 373 R CA -0.618 55.254 56.100 -0.380 0.000 1.052 373 R CB 0.227 30.275 30.300 -0.420 0.000 1.203 373 R HN 0.030 nan 8.270 nan 0.000 0.502 374 D N 2.482 122.832 120.400 -0.084 0.000 2.342 374 D HA -0.040 4.571 4.640 -0.048 0.000 0.260 374 D C 1.096 177.432 176.300 0.058 0.000 1.278 374 D CA 0.395 54.412 54.000 0.029 0.000 0.910 374 D CB 1.275 42.119 40.800 0.073 0.000 1.079 374 D HN 0.628 nan 8.370 nan 0.000 0.496 375 S N 3.116 118.849 115.700 0.056 0.000 2.440 375 S HA -0.208 4.233 4.470 -0.048 0.000 0.238 375 S C 1.160 175.818 174.600 0.096 0.000 1.010 375 S CA 0.862 59.097 58.200 0.058 0.000 0.972 375 S CB -0.274 62.955 63.200 0.048 0.000 0.774 375 S HN 0.542 nan 8.310 nan 0.000 0.501 376 N N -0.115 118.661 118.700 0.127 0.000 2.314 376 N HA 0.287 4.998 4.740 -0.048 0.000 0.200 376 N C -0.581 174.999 175.510 0.117 0.000 1.135 376 N CA 0.030 53.189 53.050 0.180 0.000 0.835 376 N CB 0.180 38.769 38.487 0.170 0.000 0.989 376 N HN 0.356 nan 8.380 nan 0.000 0.478 377 F N 0.989 120.932 119.950 -0.011 0.000 2.514 377 F HA 0.412 4.910 4.527 -0.048 0.000 0.374 377 F C -0.875 174.914 175.800 -0.017 0.000 1.532 377 F CA -0.959 57.019 58.000 -0.036 0.000 1.082 377 F CB 0.190 39.187 39.000 -0.005 0.000 1.610 377 F HN -0.200 nan 8.300 nan 0.000 0.531 378 I N 2.155 122.818 120.570 0.155 0.000 2.474 378 I HA 0.144 4.285 4.170 -0.048 0.000 0.287 378 I C 0.214 176.379 176.117 0.081 0.000 1.048 378 I CA -0.401 60.951 61.300 0.086 0.000 1.383 378 I CB 1.186 39.188 38.000 0.003 0.000 1.412 378 I HN 0.064 nan 8.210 nan 0.000 0.531 379 L N 7.275 128.552 121.223 0.090 0.000 2.399 379 L HA 0.197 4.508 4.340 -0.048 0.000 0.257 379 L C -0.285 176.584 176.870 -0.002 0.000 1.236 379 L CA -0.279 54.609 54.840 0.079 0.000 1.144 379 L CB -1.363 40.750 42.059 0.089 0.000 1.379 379 L HN 0.714 nan 8.230 nan 0.000 0.414 380 N N -0.412 118.221 118.700 -0.112 0.000 2.902 380 N HA 0.231 4.942 4.740 -0.048 0.000 0.268 380 N C 0.530 175.887 175.510 -0.254 0.000 1.450 380 N CA -0.769 52.064 53.050 -0.362 0.000 0.819 380 N CB 1.051 39.309 38.487 -0.381 0.000 1.540 380 N HN -0.099 nan 8.380 nan 0.000 0.545 381 V N -2.457 117.258 119.914 -0.332 0.000 2.759 381 V HA -0.042 4.049 4.120 -0.048 0.000 0.256 381 V C 1.528 177.578 176.094 -0.074 0.000 1.080 381 V CA 1.213 63.450 62.300 -0.105 0.000 1.101 381 V CB -0.954 30.846 31.823 -0.038 0.000 0.698 381 V HN 0.616 nan 8.190 nan 0.000 0.477 382 K N 1.062 121.406 120.400 -0.093 0.000 2.211 382 K HA -0.025 4.266 4.320 -0.048 0.000 0.203 382 K C 0.986 177.575 176.600 -0.018 0.000 1.050 382 K CA 0.800 57.066 56.287 -0.035 0.000 0.945 382 K CB -0.265 32.222 32.500 -0.023 0.000 0.732 382 K HN 0.480 nan 8.250 nan 0.000 0.451 383 N N 2.514 121.144 118.700 -0.118 0.000 2.521 383 N HA -0.039 4.673 4.740 -0.048 0.000 0.236 383 N C -0.693 174.630 175.510 -0.311 0.000 1.067 383 N CA 0.104 52.961 53.050 -0.322 0.000 0.939 383 N CB 0.766 38.947 38.487 -0.509 0.000 1.201 383 N HN 0.126 nan 8.380 nan 0.000 0.511 384 D N 1.750 122.044 120.400 -0.177 0.000 2.440 384 D HA -0.039 4.573 4.640 -0.048 0.000 0.216 384 D C 0.599 176.846 176.300 -0.090 0.000 1.150 384 D CA -0.099 53.837 54.000 -0.107 0.000 0.832 384 D CB -0.583 40.212 40.800 -0.009 0.000 0.992 384 D HN 0.621 nan 8.370 nan 0.000 0.502 385 Y N -1.295 118.927 120.300 -0.130 0.000 2.481 385 Y HA 0.510 5.031 4.550 -0.048 0.000 0.247 385 Y C 0.105 175.897 175.900 -0.181 0.000 1.151 385 Y CA -0.933 57.090 58.100 -0.129 0.000 1.238 385 Y CB 0.328 38.721 38.460 -0.111 0.000 1.179 385 Y HN -0.291 nan 8.280 nan 0.000 0.524 386 R N 1.656 121.854 120.500 -0.503 0.000 2.670 386 R HA 0.453 4.765 4.340 -0.048 0.000 0.289 386 R C -0.825 175.272 176.300 -0.338 0.000 0.965 386 R CA -0.872 54.923 56.100 -0.508 0.000 0.899 386 R CB 1.749 31.340 30.300 -1.182 0.000 1.173 386 R HN 0.038 nan 8.270 nan 0.000 0.456 387 K N 2.443 122.766 120.400 -0.128 0.000 2.164 387 K HA 0.441 4.733 4.320 -0.048 0.000 0.258 387 K C 0.557 177.286 176.600 0.215 0.000 0.951 387 K CA -0.801 55.495 56.287 0.015 0.000 0.844 387 K CB 1.752 34.274 32.500 0.036 0.000 1.099 387 K HN 0.501 nan 8.250 nan 0.000 0.435 388 I N 2.717 123.465 120.570 0.297 0.000 2.710 388 I HA -0.104 4.037 4.170 -0.048 0.000 0.286 388 I C 0.721 176.988 176.117 0.251 0.000 1.181 388 I CA 0.628 62.178 61.300 0.416 0.000 1.430 388 I CB 0.250 38.411 38.000 0.269 0.000 1.367 388 I HN 0.210 nan 8.210 nan 0.000 0.577 389 Q N 6.219 126.162 119.800 0.237 0.000 2.377 389 Q HA 0.489 4.800 4.340 -0.048 0.000 0.271 389 Q C -0.813 175.254 176.000 0.111 0.000 1.077 389 Q CA -1.125 54.764 55.803 0.143 0.000 0.820 389 Q CB 2.055 30.867 28.738 0.124 0.000 1.347 389 Q HN 0.495 nan 8.270 nan 0.000 0.444 390 R N 0.225 120.775 120.500 0.082 0.000 2.537 390 R HA 0.109 4.420 4.340 -0.048 0.000 0.281 390 R C 0.856 177.185 176.300 0.048 0.000 0.988 390 R CA 1.311 57.447 56.100 0.061 0.000 1.077 390 R CB -0.108 30.221 30.300 0.049 0.000 0.932 390 R HN 1.079 nan 8.270 nan 0.000 0.409 391 G N 2.158 110.977 108.800 0.032 0.000 2.213 391 G HA2 -0.220 3.712 3.960 -0.048 0.000 0.226 391 G HA3 -0.220 3.712 3.960 -0.048 0.000 0.226 391 G C -0.256 174.626 174.900 -0.031 0.000 0.992 391 G CA -0.158 44.949 45.100 0.012 0.000 0.632 391 G HN 0.595 nan 8.290 nan 0.000 0.511 392 D N 0.281 120.650 120.400 -0.052 0.000 2.382 392 D HA 0.488 5.100 4.640 -0.048 0.000 0.245 392 D C 0.300 176.413 176.300 -0.312 0.000 1.120 392 D CA 0.145 53.994 54.000 -0.251 0.000 0.890 392 D CB 1.416 42.024 40.800 -0.320 0.000 1.201 392 D HN 0.319 nan 8.370 nan 0.000 0.433 393 C N 3.570 122.580 119.300 -0.483 0.000 2.417 393 C HA 0.669 5.100 4.460 -0.048 0.000 0.324 393 C C -1.076 173.530 174.990 -0.641 0.000 1.240 393 C CA -0.609 58.197 59.018 -0.354 0.000 1.632 393 C CB -0.814 26.828 27.740 -0.163 0.000 2.241 393 C HN 0.439 nan 8.230 nan 0.000 0.499 394 F N 3.649 123.520 119.950 -0.131 0.000 2.546 394 F HA 0.395 4.893 4.527 -0.048 0.000 0.320 394 F C 0.245 175.990 175.800 -0.091 0.000 1.076 394 F CA -0.586 57.328 58.000 -0.142 0.000 0.928 394 F CB 1.147 40.058 39.000 -0.149 0.000 1.189 394 F HN 0.567 nan 8.300 nan 0.000 0.465 395 N N 3.064 121.816 118.700 0.087 0.000 2.415 395 N HA 0.218 4.929 4.740 -0.048 0.000 0.246 395 N C -1.226 174.338 175.510 0.090 0.000 1.078 395 N CA -0.135 52.956 53.050 0.067 0.000 0.942 395 N CB 0.164 38.636 38.487 -0.025 0.000 1.140 395 N HN 0.377 nan 8.380 nan 0.000 0.501 396 I N 2.183 122.810 120.570 0.096 0.000 2.291 396 I HA 0.218 4.360 4.170 -0.048 0.000 0.290 396 I C 0.190 176.370 176.117 0.105 0.000 1.050 396 I CA -0.322 61.047 61.300 0.116 0.000 1.245 396 I CB -0.009 38.055 38.000 0.106 0.000 1.405 396 I HN 0.428 nan 8.210 nan 0.000 0.478 397 S N 8.020 123.788 115.700 0.114 0.000 2.619 397 S HA 0.858 5.299 4.470 -0.048 0.000 0.280 397 S C -0.870 173.762 174.600 0.054 0.000 1.150 397 S CA -0.419 57.772 58.200 -0.015 0.000 0.978 397 S CB 1.004 64.203 63.200 -0.003 0.000 1.041 397 S HN 0.438 nan 8.310 nan 0.000 0.485 398 F N 1.188 121.094 119.950 -0.073 0.000 2.858 398 F HA 0.921 5.421 4.527 -0.046 0.000 0.319 398 F C -0.199 175.489 175.800 -0.188 0.000 1.166 398 F CA -0.352 57.515 58.000 -0.222 0.000 0.899 398 F CB 0.672 39.544 39.000 -0.214 0.000 1.332 398 F HN 0.862 nan 8.300 nan 0.000 0.461 399 G N -0.143 108.611 108.800 -0.077 0.000 2.430 399 G HA2 0.563 4.494 3.960 -0.048 0.000 0.300 399 G HA3 0.563 4.494 3.960 -0.048 0.000 0.300 399 G C -2.686 172.050 174.900 -0.273 0.000 1.330 399 G CA -1.011 44.050 45.100 -0.065 0.000 0.813 399 G HN 0.662 nan 8.290 nan 0.000 0.487 400 F N 0.827 120.911 119.950 0.223 0.000 2.518 400 F HA 0.574 5.073 4.527 -0.047 0.000 0.323 400 F C 0.135 175.976 175.800 0.070 0.000 1.129 400 F CA -0.868 57.250 58.000 0.197 0.000 0.920 400 F CB 2.568 41.707 39.000 0.231 0.000 1.160 400 F HN 0.411 nan 8.300 nan 0.000 0.440 401 N N 1.495 120.311 118.700 0.192 0.000 2.471 401 N HA 0.383 5.095 4.740 -0.048 0.000 0.288 401 N C -0.257 175.297 175.510 0.074 0.000 1.220 401 N CA -0.495 52.620 53.050 0.108 0.000 0.893 401 N CB 0.824 39.374 38.487 0.104 0.000 1.256 401 N HN 0.556 nan 8.380 nan 0.000 0.534 402 N N -0.085 118.647 118.700 0.054 0.000 2.735 402 N HA -0.199 4.512 4.740 -0.048 0.000 0.248 402 N C -0.973 174.496 175.510 -0.069 0.000 1.083 402 N CA 0.545 53.608 53.050 0.022 0.000 0.703 402 N CB -1.469 37.046 38.487 0.048 0.000 1.005 402 N HN 0.468 nan 8.380 nan 0.000 0.550 403 L N 0.065 121.140 121.223 -0.247 0.000 2.371 403 L HA 0.280 4.591 4.340 -0.048 0.000 0.272 403 L C 0.918 177.543 176.870 -0.409 0.000 1.124 403 L CA -0.158 54.409 54.840 -0.456 0.000 0.816 403 L CB 0.966 42.464 42.059 -0.935 0.000 1.129 403 L HN 0.008 nan 8.230 nan 0.000 0.448 404 K N 1.994 122.300 120.400 -0.156 0.000 2.307 404 K HA 0.198 4.490 4.320 -0.048 0.000 0.263 404 K C -0.905 175.806 176.600 0.184 0.000 0.973 404 K CA -0.713 55.597 56.287 0.037 0.000 0.846 404 K CB 1.250 33.775 32.500 0.042 0.000 1.100 404 K HN 0.465 nan 8.250 nan 0.000 0.438 405 D N 2.428 123.037 120.400 0.349 0.000 2.383 405 D HA -0.034 4.578 4.640 -0.048 0.000 0.252 405 D C 1.090 177.488 176.300 0.164 0.000 1.166 405 D CA 0.258 54.447 54.000 0.314 0.000 0.879 405 D CB 1.164 42.117 40.800 0.256 0.000 1.164 405 D HN 0.543 nan 8.370 nan 0.000 0.462 406 S N 3.114 118.887 115.700 0.122 0.000 2.368 406 S HA -0.256 4.185 4.470 -0.048 0.000 0.225 406 S C 1.559 176.199 174.600 0.068 0.000 1.030 406 S CA 0.932 59.179 58.200 0.079 0.000 0.999 406 S CB -0.301 62.934 63.200 0.059 0.000 0.844 406 S HN 0.689 nan 8.310 nan 0.000 0.459 407 Q N 0.803 120.642 119.800 0.066 0.000 2.331 407 Q HA 0.070 4.382 4.340 -0.048 0.000 0.203 407 Q C 2.273 178.309 176.000 0.060 0.000 0.944 407 Q CA 1.187 57.023 55.803 0.054 0.000 0.892 407 Q CB 0.007 28.773 28.738 0.046 0.000 0.983 407 Q HN 0.860 nan 8.270 nan 0.000 0.482 408 S N -1.226 114.520 115.700 0.076 0.000 2.497 408 S HA 0.343 4.785 4.470 -0.048 0.000 0.218 408 S C 1.351 176.002 174.600 0.085 0.000 1.023 408 S CA 0.330 58.579 58.200 0.081 0.000 0.913 408 S CB 0.734 63.992 63.200 0.095 0.000 0.800 408 S HN 0.306 nan 8.310 nan 0.000 0.505 409 A N 0.746 123.621 122.820 0.093 0.000 3.172 409 A HA -0.173 4.118 4.320 -0.048 0.000 0.263 409 A C 0.070 177.718 177.584 0.107 0.000 1.215 409 A CA 0.803 52.893 52.037 0.088 0.000 1.065 409 A CB -2.688 16.351 19.000 0.064 0.000 1.148 409 A HN 0.579 nan 8.150 nan 0.000 0.904 410 N N 1.354 120.138 118.700 0.140 0.000 2.520 410 N HA 0.179 4.890 4.740 -0.048 0.000 0.273 410 N C 0.003 175.654 175.510 0.234 0.000 1.155 410 N CA -0.062 53.088 53.050 0.167 0.000 0.967 410 N CB 0.298 38.894 38.487 0.183 0.000 1.092 410 N HN 0.653 nan 8.380 nan 0.000 0.457 411 N N 1.496 120.316 118.700 0.200 0.000 2.525 411 N HA 0.094 4.806 4.740 -0.048 0.000 0.271 411 N C -1.041 174.707 175.510 0.397 0.000 1.194 411 N CA 0.124 53.301 53.050 0.212 0.000 0.964 411 N CB 0.631 39.207 38.487 0.149 0.000 1.126 411 N HN 0.509 nan 8.380 nan 0.000 0.452 412 Y N -0.251 120.179 120.300 0.218 0.000 2.744 412 Y HA 0.765 5.286 4.550 -0.049 0.000 0.330 412 Y C -1.707 174.192 175.900 -0.002 0.000 1.263 412 Y CA -1.208 57.001 58.100 0.182 0.000 1.065 412 Y CB 0.672 39.189 38.460 0.096 0.000 1.306 412 Y HN 0.511 nan 8.280 nan 0.000 0.459 413 A N 1.088 123.772 122.820 -0.228 0.000 2.587 413 A HA 0.838 5.129 4.320 -0.048 0.000 0.293 413 A C -2.201 175.325 177.584 -0.097 0.000 1.087 413 A CA -0.952 50.939 52.037 -0.243 0.000 0.692 413 A CB 1.624 20.402 19.000 -0.368 0.000 1.291 413 A HN 0.799 nan 8.150 nan 0.000 0.407 414 L N 0.582 121.861 121.223 0.093 0.000 2.381 414 L HA 0.755 5.066 4.340 -0.048 0.000 0.268 414 L C -0.377 176.574 176.870 0.136 0.000 0.997 414 L CA -0.398 54.554 54.840 0.186 0.000 0.818 414 L CB 2.276 44.566 42.059 0.385 0.000 1.310 414 L HN 0.882 nan 8.230 nan 0.000 0.416 415 Q N 2.568 122.416 119.800 0.080 0.000 2.353 415 Q HA 0.701 5.012 4.340 -0.048 0.000 0.275 415 Q C -2.135 173.824 176.000 -0.069 0.000 1.029 415 Q CA -0.721 55.070 55.803 -0.019 0.000 0.848 415 Q CB 3.325 32.053 28.738 -0.015 0.000 1.390 415 Q HN 0.512 nan 8.270 nan 0.000 0.401 416 L N 2.281 123.353 121.223 -0.253 0.000 2.505 416 L HA 0.913 5.224 4.340 -0.048 0.000 0.266 416 L C -2.097 174.564 176.870 -0.349 0.000 0.954 416 L CA -0.006 54.669 54.840 -0.275 0.000 0.852 416 L CB 2.126 43.980 42.059 -0.342 0.000 1.282 416 L HN 0.679 nan 8.230 nan 0.000 0.403 417 A N 3.450 126.200 122.820 -0.116 0.000 2.422 417 A HA 0.865 5.156 4.320 -0.048 0.000 0.302 417 A C -1.609 176.027 177.584 0.087 0.000 1.041 417 A CA -0.569 51.449 52.037 -0.032 0.000 0.708 417 A CB 1.369 20.387 19.000 0.030 0.000 1.257 417 A HN 0.656 nan 8.150 nan 0.000 0.414 418 D N 0.460 120.940 120.400 0.133 0.000 2.581 418 D HA 0.503 5.114 4.640 -0.048 0.000 0.232 418 D C -0.902 175.483 176.300 0.141 0.000 1.143 418 D CA -0.082 54.041 54.000 0.206 0.000 0.881 418 D CB 2.367 43.403 40.800 0.393 0.000 1.500 418 D HN 0.412 nan 8.370 nan 0.000 0.458 419 T N 0.697 115.337 114.554 0.144 0.000 2.771 419 T HA 0.435 4.756 4.350 -0.048 0.000 0.291 419 T C -0.052 174.649 174.700 0.002 0.000 0.954 419 T CA -0.437 61.717 62.100 0.089 0.000 1.045 419 T CB 0.990 69.930 68.868 0.120 0.000 0.917 419 T HN 0.026 nan 8.240 nan 0.000 0.484 420 V N 3.824 123.706 119.914 -0.053 0.000 2.483 420 V HA 0.419 4.511 4.120 -0.048 0.000 0.297 420 V C -0.297 175.769 176.094 -0.047 0.000 1.027 420 V CA -0.957 61.236 62.300 -0.178 0.000 0.855 420 V CB 1.793 33.422 31.823 -0.324 0.000 0.995 420 V HN 0.740 nan 8.190 nan 0.000 0.424 421 Q N 4.245 124.011 119.800 -0.056 0.000 2.278 421 Q HA 0.540 4.852 4.340 -0.048 0.000 0.257 421 Q C -0.839 175.159 176.000 -0.003 0.000 0.928 421 Q CA -0.120 55.670 55.803 -0.021 0.000 0.932 421 Q CB 1.307 30.033 28.738 -0.021 0.000 1.221 421 Q HN 0.713 nan 8.270 nan 0.000 0.434 422 I N 7.513 128.105 120.570 0.036 0.000 2.322 422 I HA 0.282 4.424 4.170 -0.048 0.000 0.292 422 I C -1.981 174.150 176.117 0.023 0.000 1.060 422 I CA -2.201 59.126 61.300 0.045 0.000 1.309 422 I CB 0.975 39.039 38.000 0.106 0.000 1.415 422 I HN 0.519 nan 8.210 nan 0.000 0.492 423 P HA -0.012 nan 4.420 nan 0.000 0.269 423 P C 0.692 178.003 177.300 0.018 0.000 1.215 423 P CA -0.392 62.715 63.100 0.011 0.000 0.780 423 P CB 0.705 32.411 31.700 0.011 0.000 0.898 424 L N 0.817 122.049 121.223 0.015 0.000 2.127 424 L HA -0.090 4.222 4.340 -0.048 0.000 0.211 424 L C 0.980 177.863 176.870 0.022 0.000 1.089 424 L CA 1.736 56.589 54.840 0.022 0.000 0.757 424 L CB -1.233 40.837 42.059 0.019 0.000 0.899 424 L HN 0.453 nan 8.230 nan 0.000 0.434 425 D N -0.153 120.257 120.400 0.016 0.000 2.312 425 D HA -0.018 4.593 4.640 -0.048 0.000 0.252 425 D C 1.036 177.346 176.300 0.017 0.000 1.150 425 D CA -0.003 54.006 54.000 0.015 0.000 0.870 425 D CB 1.258 42.065 40.800 0.011 0.000 1.153 425 D HN 0.443 nan 8.370 nan 0.000 0.457 426 E N 1.039 121.249 120.200 0.018 0.000 2.268 426 E HA -0.157 4.164 4.350 -0.048 0.000 0.195 426 E C 1.357 177.965 176.600 0.015 0.000 0.995 426 E CA 0.880 57.291 56.400 0.018 0.000 0.836 426 E CB -0.257 29.453 29.700 0.018 0.000 0.763 426 E HN 0.463 nan 8.360 nan 0.000 0.491 427 T N -1.662 112.900 114.554 0.013 0.000 3.100 427 T HA 0.050 4.372 4.350 -0.048 0.000 0.253 427 T C 0.573 175.280 174.700 0.013 0.000 1.118 427 T CA -0.196 61.910 62.100 0.012 0.000 1.058 427 T CB 0.131 69.005 68.868 0.010 0.000 0.953 427 T HN -0.050 nan 8.240 nan 0.000 0.515 428 E N 3.011 123.219 120.200 0.014 0.000 2.174 428 E HA 0.371 4.692 4.350 -0.048 0.000 0.282 428 E C -2.574 174.036 176.600 0.017 0.000 0.992 428 E CA -2.252 54.157 56.400 0.015 0.000 0.803 428 E CB 1.637 31.345 29.700 0.014 0.000 1.090 428 E HN 0.297 nan 8.360 nan 0.000 0.396 429 P HA 0.155 nan 4.420 nan 0.000 0.272 429 P C -2.519 174.793 177.300 0.020 0.000 1.230 429 P CA -1.215 61.899 63.100 0.023 0.000 0.788 429 P CB -0.269 31.453 31.700 0.037 0.000 0.949 430 P HA 0.057 nan 4.420 nan 0.000 0.265 430 P C -0.484 176.808 177.300 -0.013 0.000 1.187 430 P CA 0.556 63.638 63.100 -0.029 0.000 0.766 430 P CB 0.397 32.047 31.700 -0.083 0.000 0.820 431 R N 2.290 122.774 120.500 -0.027 0.000 2.393 431 R HA 0.449 4.761 4.340 -0.048 0.000 0.310 431 R C -0.496 175.791 176.300 -0.022 0.000 0.968 431 R CA -0.617 55.507 56.100 0.040 0.000 0.867 431 R CB 0.701 31.024 30.300 0.037 0.000 1.124 431 R HN 0.347 nan 8.270 nan 0.000 0.450 432 F N 3.087 123.059 119.950 0.038 0.000 2.445 432 F HA 0.117 4.614 4.527 -0.049 0.000 0.359 432 F C 1.415 177.245 175.800 0.049 0.000 1.101 432 F CA -0.148 57.882 58.000 0.050 0.000 1.177 432 F CB 0.694 39.722 39.000 0.047 0.000 1.110 432 F HN 0.409 nan 8.300 nan 0.000 0.522 433 L N 1.505 122.822 121.223 0.157 0.000 2.270 433 L HA 0.029 4.340 4.340 -0.048 0.000 0.210 433 L C 0.979 177.946 176.870 0.162 0.000 1.104 433 L CA 0.459 55.375 54.840 0.127 0.000 0.804 433 L CB -0.524 41.586 42.059 0.084 0.000 0.937 433 L HN 0.557 nan 8.230 nan 0.000 0.450 434 T N -2.684 112.000 114.554 0.217 0.000 2.767 434 T HA 0.289 4.610 4.350 -0.048 0.000 0.288 434 T C 0.427 175.275 174.700 0.247 0.000 0.963 434 T CA -0.613 61.624 62.100 0.229 0.000 1.019 434 T CB 1.501 70.512 68.868 0.239 0.000 0.923 434 T HN 0.050 nan 8.240 nan 0.000 0.468 435 N N 0.956 119.775 118.700 0.198 0.000 2.184 435 N HA 0.044 4.755 4.740 -0.048 0.000 0.234 435 N C -0.567 175.017 175.510 0.123 0.000 1.282 435 N CA -0.324 52.803 53.050 0.128 0.000 0.877 435 N CB 0.485 39.025 38.487 0.089 0.000 1.184 435 N HN 0.743 nan 8.380 nan 0.000 0.510 436 Y N 2.742 123.099 120.300 0.095 0.000 2.811 436 Y HA -0.096 4.429 4.550 -0.043 0.000 0.334 436 Y C 1.260 177.213 175.900 0.088 0.000 1.247 436 Y CA 0.677 58.841 58.100 0.107 0.000 1.526 436 Y CB 0.455 39.007 38.460 0.153 0.000 1.284 436 Y HN -0.128 nan 8.280 nan 0.000 0.586 437 T N 5.726 119.887 114.554 -0.656 0.000 2.946 437 T HA 0.014 4.336 4.350 -0.048 0.000 0.312 437 T C 0.656 175.282 174.700 -0.123 0.000 1.066 437 T CA 0.454 62.343 62.100 -0.353 0.000 1.138 437 T CB 0.096 68.745 68.868 -0.364 0.000 1.014 437 T HN 0.855 nan 8.240 nan 0.000 0.544 438 K N 2.711 123.093 120.400 -0.029 0.000 2.483 438 K HA 0.471 4.763 4.320 -0.048 0.000 0.206 438 K C 0.436 177.118 176.600 0.137 0.000 1.086 438 K CA -0.509 55.830 56.287 0.086 0.000 1.052 438 K CB 0.469 33.014 32.500 0.076 0.000 0.904 438 K HN 0.497 nan 8.250 nan 0.000 0.557 439 A N 2.445 125.291 122.820 0.043 0.000 2.520 439 A HA 0.050 4.341 4.320 -0.048 0.000 0.245 439 A C 1.184 178.818 177.584 0.084 0.000 1.072 439 A CA -0.137 51.936 52.037 0.060 0.000 0.761 439 A CB 0.590 19.586 19.000 -0.006 0.000 1.004 439 A HN 0.443 nan 8.150 nan 0.000 0.499 440 K N 2.086 122.587 120.400 0.168 0.000 2.074 440 K HA -0.200 4.091 4.320 -0.048 0.000 0.209 440 K C 2.085 178.656 176.600 -0.049 0.000 1.048 440 K CA 2.138 58.477 56.287 0.086 0.000 0.926 440 K CB -0.174 32.443 32.500 0.194 0.000 0.713 440 K HN 0.891 nan 8.250 nan 0.000 0.444 441 S N 0.006 115.693 115.700 -0.022 0.000 2.442 441 S HA -0.135 4.307 4.470 -0.048 0.000 0.236 441 S C 1.582 176.105 174.600 -0.128 0.000 1.007 441 S CA 0.909 59.076 58.200 -0.054 0.000 0.965 441 S CB -0.070 63.114 63.200 -0.027 0.000 0.773 441 S HN 0.365 nan 8.310 nan 0.000 0.504 442 Q N 0.380 120.106 119.800 -0.123 0.000 2.352 442 Q HA 0.306 4.617 4.340 -0.048 0.000 0.212 442 Q C 1.516 177.425 176.000 -0.152 0.000 0.888 442 Q CA 0.454 56.178 55.803 -0.132 0.000 0.934 442 Q CB 0.099 28.791 28.738 -0.077 0.000 1.093 442 Q HN 0.881 nan 8.270 nan 0.000 0.523 443 I N -3.608 116.857 120.570 -0.175 0.000 4.082 443 I HA 0.275 4.417 4.170 -0.048 0.000 0.337 443 I C 0.112 176.072 176.117 -0.261 0.000 1.352 443 I CA -0.381 60.908 61.300 -0.018 0.000 1.097 443 I CB 0.677 38.640 38.000 -0.061 0.000 1.048 443 I HN -0.310 nan 8.210 nan 0.000 0.393 444 S N 1.283 116.638 115.700 -0.576 0.000 2.480 444 S HA 0.727 5.169 4.470 -0.048 0.000 0.286 444 S C -0.772 173.188 174.600 -1.067 0.000 1.180 444 S CA -0.145 57.685 58.200 -0.617 0.000 1.075 444 S CB 0.577 63.553 63.200 -0.372 0.000 0.996 444 S HN 0.184 nan 8.310 nan 0.000 0.487 445 F N 1.424 121.066 119.950 -0.513 0.000 2.588 445 F HA 0.569 5.068 4.527 -0.045 0.000 0.314 445 F C -0.885 174.406 175.800 -0.849 0.000 1.069 445 F CA -0.981 56.710 58.000 -0.515 0.000 0.931 445 F CB 1.392 40.306 39.000 -0.144 0.000 1.260 445 F HN 0.436 nan 8.300 nan 0.000 0.465 446 Y N 1.478 121.638 120.300 -0.232 0.000 2.406 446 Y HA 0.685 5.207 4.550 -0.046 0.000 0.340 446 Y C -0.955 174.650 175.900 -0.492 0.000 0.975 446 Y CA -1.192 56.793 58.100 -0.193 0.000 1.056 446 Y CB 1.664 40.050 38.460 -0.124 0.000 1.210 446 Y HN 0.401 nan 8.280 nan 0.000 0.448 447 F N 0.000 120.041 119.950 0.152 0.000 2.286 447 F HA 0.000 4.500 4.527 -0.046 0.000 0.279 447 F CA 0.000 58.049 58.000 0.082 0.000 1.383 447 F CB 0.000 39.015 39.000 0.025 0.000 1.145 447 F HN 0.000 nan 8.300 nan 0.000 0.574