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 3oe1_1_C DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVEE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FADALGGAVA TMAAAKSFFP DATA SEQUENCE EENPHYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGA LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IDVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAGKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.669 174.600 0.115 0.000 1.055 2 S CA 0.000 58.277 58.200 0.128 0.000 1.107 2 S CB 0.000 63.282 63.200 0.137 0.000 0.593 3 Y N 1.708 122.041 120.300 0.055 0.000 2.295 3 Y HA 0.621 5.172 4.550 0.003 0.000 0.331 3 Y C 1.604 177.543 175.900 0.065 0.000 1.311 3 Y CA 0.492 58.634 58.100 0.071 0.000 1.430 3 Y CB 0.823 39.361 38.460 0.130 0.000 1.339 3 Y HN 0.996 nan 8.280 nan 0.000 0.552 4 T N -3.278 111.404 114.554 0.214 0.000 2.938 4 T HA 0.370 4.722 4.350 0.003 0.000 0.285 4 T C 0.875 175.669 174.700 0.157 0.000 1.028 4 T CA -0.716 61.464 62.100 0.134 0.000 1.005 4 T CB 0.835 69.746 68.868 0.072 0.000 1.157 4 T HN 0.307 nan 8.240 nan 0.000 0.550 5 V N 1.435 121.395 119.914 0.076 0.000 2.282 5 V HA -0.067 4.054 4.120 0.003 0.000 0.249 5 V C 2.900 179.047 176.094 0.088 0.000 1.057 5 V CA 2.582 64.907 62.300 0.042 0.000 1.032 5 V CB -1.579 30.241 31.823 -0.005 0.000 0.645 5 V HN 1.100 nan 8.190 nan 0.000 0.447 6 G N 0.206 109.050 108.800 0.075 0.000 2.421 6 G HA2 -0.283 3.679 3.960 0.003 0.000 0.216 6 G HA3 -0.283 3.679 3.960 0.003 0.000 0.216 6 G C 1.776 176.732 174.900 0.093 0.000 1.171 6 G CA 1.696 46.833 45.100 0.063 0.000 0.775 6 G HN 0.582 nan 8.290 nan 0.000 0.543 7 T N -2.382 112.251 114.554 0.132 0.000 2.951 7 T HA -0.117 4.235 4.350 0.003 0.000 0.268 7 T C 2.107 177.002 174.700 0.325 0.000 1.073 7 T CA 1.230 63.426 62.100 0.161 0.000 1.134 7 T CB -0.399 68.506 68.868 0.062 0.000 0.884 7 T HN 0.267 nan 8.240 nan 0.000 0.479 8 Y N 1.769 122.205 120.300 0.228 0.000 2.145 8 Y HA 0.003 4.554 4.550 0.002 0.000 0.286 8 Y C 2.222 178.127 175.900 0.007 0.000 1.145 8 Y CA 1.185 59.339 58.100 0.089 0.000 1.148 8 Y CB -0.674 37.785 38.460 -0.001 0.000 0.981 8 Y HN 0.201 nan 8.280 nan 0.000 0.507 9 L N 0.604 121.980 121.223 0.256 0.000 2.013 9 L HA -0.193 4.149 4.340 0.003 0.000 0.212 9 L C 2.449 179.319 176.870 -0.001 0.000 1.073 9 L CA 2.296 57.199 54.840 0.105 0.000 0.753 9 L CB -1.404 40.681 42.059 0.043 0.000 0.890 9 L HN 0.283 nan 8.230 nan 0.000 0.432 10 A N -0.852 121.967 122.820 -0.002 0.000 1.883 10 A HA -0.272 4.049 4.320 0.003 0.000 0.217 10 A C 2.263 179.830 177.584 -0.028 0.000 1.186 10 A CA 1.829 53.837 52.037 -0.048 0.000 0.624 10 A CB -0.810 18.174 19.000 -0.027 0.000 0.822 10 A HN 0.563 nan 8.150 nan 0.000 0.444 11 E N -0.156 120.047 120.200 0.005 0.000 2.077 11 E HA -0.184 4.167 4.350 0.003 0.000 0.193 11 E C 2.176 178.712 176.600 -0.105 0.000 0.989 11 E CA 1.333 57.719 56.400 -0.025 0.000 0.800 11 E CB -0.162 29.535 29.700 -0.005 0.000 0.746 11 E HN 0.368 nan 8.360 nan 0.000 0.452 12 R N -0.195 120.205 120.500 -0.166 0.000 2.096 12 R HA -0.085 4.257 4.340 0.003 0.000 0.235 12 R C 2.216 178.466 176.300 -0.083 0.000 1.127 12 R CA 0.733 56.741 56.100 -0.153 0.000 0.968 12 R CB -0.946 29.270 30.300 -0.140 0.000 0.861 12 R HN 0.264 nan 8.270 nan 0.000 0.440 13 L N 0.161 121.347 121.223 -0.062 0.000 2.046 13 L HA -0.120 4.222 4.340 0.003 0.000 0.208 13 L C 2.445 179.313 176.870 -0.004 0.000 1.077 13 L CA 1.278 56.096 54.840 -0.036 0.000 0.747 13 L CB -0.923 41.098 42.059 -0.065 0.000 0.896 13 L HN -0.102 nan 8.230 nan 0.000 0.432 14 V N -1.007 118.899 119.914 -0.012 0.000 2.343 14 V HA -0.301 3.820 4.120 0.003 0.000 0.247 14 V C 2.458 178.570 176.094 0.030 0.000 1.051 14 V CA 1.411 63.716 62.300 0.009 0.000 1.036 14 V CB -0.573 31.249 31.823 -0.002 0.000 0.654 14 V HN 0.524 nan 8.190 nan 0.000 0.451 15 Q N -0.187 119.621 119.800 0.012 0.000 2.226 15 Q HA -0.124 4.217 4.340 0.003 0.000 0.204 15 Q C 2.103 178.193 176.000 0.150 0.000 0.975 15 Q CA 1.811 57.644 55.803 0.050 0.000 0.866 15 Q CB -0.221 28.512 28.738 -0.009 0.000 0.915 15 Q HN 0.880 nan 8.270 nan 0.000 0.440 16 I N -4.518 116.107 120.570 0.092 0.000 3.684 16 I HA 0.298 4.470 4.170 0.003 0.000 0.304 16 I C 0.943 177.218 176.117 0.262 0.000 1.278 16 I CA 0.761 62.169 61.300 0.181 0.000 1.272 16 I CB 0.211 38.185 38.000 -0.043 0.000 1.029 16 I HN 0.151 nan 8.210 nan 0.000 0.458 17 G N 1.435 110.336 108.800 0.168 0.000 2.154 17 G HA2 -0.155 3.806 3.960 0.003 0.000 0.186 17 G HA3 -0.155 3.806 3.960 0.003 0.000 0.186 17 G C -0.286 174.695 174.900 0.135 0.000 1.000 17 G CA -0.413 44.764 45.100 0.129 0.000 0.664 17 G HN 0.210 nan 8.290 nan 0.000 0.513 18 L N 0.757 122.064 121.223 0.141 0.000 2.367 18 L HA 0.483 4.825 4.340 0.003 0.000 0.275 18 L C 1.434 178.372 176.870 0.114 0.000 1.129 18 L CA 0.296 55.249 54.840 0.189 0.000 0.839 18 L CB 1.067 43.203 42.059 0.130 0.000 1.133 18 L HN 0.016 nan 8.230 nan 0.000 0.453 19 K N 1.970 122.472 120.400 0.169 0.000 2.355 19 K HA 0.255 4.577 4.320 0.003 0.000 0.198 19 K C -0.370 175.933 176.600 -0.494 0.000 1.039 19 K CA 0.072 56.299 56.287 -0.100 0.000 1.075 19 K CB 0.453 32.916 32.500 -0.062 0.000 0.870 19 K HN 0.603 nan 8.250 nan 0.000 0.540 20 H N -0.341 118.629 119.070 -0.167 0.000 3.012 20 H HA 0.347 4.905 4.556 0.002 0.000 0.367 20 H C -0.438 174.553 175.328 -0.563 0.000 1.211 20 H CA -0.949 54.791 56.048 -0.513 0.000 1.139 20 H CB 1.321 30.577 29.762 -0.844 0.000 1.838 20 H HN 0.045 nan 8.280 nan 0.000 0.550 21 H N 0.235 118.997 119.070 -0.513 0.000 2.821 21 H HA 0.479 5.036 4.556 0.002 0.000 0.373 21 H C -1.542 173.448 175.328 -0.564 0.000 1.165 21 H CA -0.983 54.801 56.048 -0.439 0.000 1.154 21 H CB 1.168 30.826 29.762 -0.172 0.000 1.765 21 H HN 0.363 nan 8.280 nan 0.000 0.549 22 F N 0.610 120.519 119.950 -0.068 0.000 2.450 22 F HA 0.710 5.239 4.527 0.003 0.000 0.332 22 F C 0.331 176.166 175.800 0.059 0.000 1.093 22 F CA -0.397 57.570 58.000 -0.054 0.000 1.003 22 F CB 2.103 41.099 39.000 -0.006 0.000 1.151 22 F HN 0.876 nan 8.300 nan 0.000 0.474 23 A N 1.333 124.306 122.820 0.254 0.000 2.606 23 A HA 0.862 5.183 4.320 0.003 0.000 0.293 23 A C -1.937 175.822 177.584 0.291 0.000 1.082 23 A CA -0.750 51.452 52.037 0.274 0.000 0.685 23 A CB 1.643 20.828 19.000 0.308 0.000 1.284 23 A HN 0.502 nan 8.150 nan 0.000 0.408 24 V N 0.986 121.024 119.914 0.207 0.000 2.525 24 V HA 0.677 4.799 4.120 0.003 0.000 0.299 24 V C 0.545 176.703 176.094 0.106 0.000 1.034 24 V CA -0.299 62.087 62.300 0.143 0.000 0.863 24 V CB 1.328 33.208 31.823 0.095 0.000 0.999 24 V HN 1.511 nan 8.190 nan 0.000 0.423 25 A N 3.288 126.138 122.820 0.051 0.000 2.351 25 A HA 0.902 5.224 4.320 0.003 0.000 0.257 25 A C 0.509 178.123 177.584 0.051 0.000 1.087 25 A CA 0.435 52.494 52.037 0.036 0.000 0.798 25 A CB 0.792 19.762 19.000 -0.049 0.000 1.033 25 A HN 1.444 nan 8.150 nan 0.000 0.488 26 G N -0.009 108.839 108.800 0.081 0.000 2.673 26 G HA2 0.453 4.415 3.960 0.003 0.000 0.292 26 G HA3 0.453 4.415 3.960 0.003 0.000 0.292 26 G C -0.047 174.915 174.900 0.104 0.000 1.450 26 G CA 0.233 45.400 45.100 0.112 0.000 0.837 26 G HN 0.685 nan 8.290 nan 0.000 0.505 27 D N -0.563 119.870 120.400 0.054 0.000 2.263 27 D HA -0.170 4.471 4.640 0.003 0.000 0.208 27 D C 1.100 177.420 176.300 0.033 0.000 0.971 27 D CA 1.175 55.163 54.000 -0.019 0.000 0.867 27 D CB -0.086 40.636 40.800 -0.131 0.000 0.929 27 D HN 0.337 nan 8.370 nan 0.000 0.492 28 Y N 0.979 121.379 120.300 0.168 0.000 2.561 28 Y HA 0.025 4.578 4.550 0.005 0.000 0.291 28 Y C 1.483 177.438 175.900 0.092 0.000 1.141 28 Y CA 1.011 59.184 58.100 0.121 0.000 1.303 28 Y CB -0.354 38.196 38.460 0.151 0.000 1.015 28 Y HN 0.238 nan 8.280 nan 0.000 0.547 29 N N -1.501 117.335 118.700 0.227 0.000 2.159 29 N HA 0.037 4.779 4.740 0.003 0.000 0.217 29 N C 0.970 176.546 175.510 0.110 0.000 1.223 29 N CA 0.180 53.324 53.050 0.156 0.000 0.896 29 N CB -0.869 37.709 38.487 0.151 0.000 1.064 29 N HN 0.217 nan 8.380 nan 0.000 0.518 30 L N 0.030 121.307 121.223 0.090 0.000 1.989 30 L HA -0.112 4.230 4.340 0.003 0.000 0.211 30 L C 1.918 178.822 176.870 0.057 0.000 1.071 30 L CA 1.284 56.160 54.840 0.058 0.000 0.749 30 L CB -0.592 41.486 42.059 0.031 0.000 0.890 30 L HN 0.032 nan 8.230 nan 0.000 0.431 31 V N -0.110 119.837 119.914 0.055 0.000 2.343 31 V HA -0.275 3.847 4.120 0.003 0.000 0.247 31 V C 2.413 178.537 176.094 0.051 0.000 1.051 31 V CA 1.543 63.871 62.300 0.047 0.000 1.036 31 V CB -0.456 31.392 31.823 0.043 0.000 0.654 31 V HN 0.318 nan 8.190 nan 0.000 0.451 32 L N -0.164 121.095 121.223 0.059 0.000 2.012 32 L HA -0.173 4.168 4.340 0.003 0.000 0.210 32 L C 2.216 179.123 176.870 0.062 0.000 1.073 32 L CA 1.924 56.796 54.840 0.054 0.000 0.748 32 L CB -0.615 41.477 42.059 0.055 0.000 0.891 32 L HN 0.205 nan 8.230 nan 0.000 0.431 33 L N -0.764 120.511 121.223 0.086 0.000 2.042 33 L HA -0.240 4.101 4.340 0.003 0.000 0.210 33 L C 2.316 179.249 176.870 0.105 0.000 1.076 33 L CA 1.455 56.368 54.840 0.122 0.000 0.749 33 L CB -0.962 41.181 42.059 0.140 0.000 0.893 33 L HN 0.313 nan 8.230 nan 0.000 0.432 34 D N 0.067 120.511 120.400 0.072 0.000 2.104 34 D HA -0.192 4.449 4.640 0.003 0.000 0.194 34 D C 1.973 178.300 176.300 0.046 0.000 0.994 34 D CA 1.149 55.182 54.000 0.054 0.000 0.830 34 D CB -0.329 40.492 40.800 0.037 0.000 0.959 34 D HN 0.339 nan 8.370 nan 0.000 0.452 35 N N 0.286 119.010 118.700 0.040 0.000 2.166 35 N HA -0.079 4.662 4.740 0.003 0.000 0.186 35 N C 2.115 177.639 175.510 0.023 0.000 1.019 35 N CA 0.468 53.534 53.050 0.027 0.000 0.856 35 N CB -0.075 38.430 38.487 0.030 0.000 0.993 35 N HN 0.226 nan 8.380 nan 0.000 0.426 36 L N 1.074 122.312 121.223 0.026 0.000 2.083 36 L HA -0.115 4.226 4.340 0.003 0.000 0.209 36 L C 2.249 179.156 176.870 0.063 0.000 1.083 36 L CA 0.725 55.564 54.840 -0.002 0.000 0.752 36 L CB -0.367 41.660 42.059 -0.055 0.000 0.899 36 L HN 0.132 nan 8.230 nan 0.000 0.433 37 L N -0.557 120.719 121.223 0.087 0.000 2.275 37 L HA -0.191 4.150 4.340 0.003 0.000 0.215 37 L C 2.365 179.255 176.870 0.033 0.000 1.119 37 L CA 0.770 55.655 54.840 0.076 0.000 0.790 37 L CB -0.330 41.776 42.059 0.078 0.000 0.919 37 L HN 0.291 nan 8.230 nan 0.000 0.443 38 L N -0.680 120.553 121.223 0.017 0.000 2.265 38 L HA -0.139 4.202 4.340 0.003 0.000 0.215 38 L C 1.177 178.036 176.870 -0.019 0.000 1.117 38 L CA 0.471 55.306 54.840 -0.009 0.000 0.782 38 L CB -0.483 41.561 42.059 -0.024 0.000 0.914 38 L HN 0.291 nan 8.230 nan 0.000 0.441 39 N N 0.988 119.682 118.700 -0.009 0.000 2.439 39 N HA 0.004 4.746 4.740 0.003 0.000 0.243 39 N C 0.554 176.056 175.510 -0.014 0.000 1.088 39 N CA -0.002 53.040 53.050 -0.014 0.000 0.940 39 N CB 0.925 39.407 38.487 -0.007 0.000 1.180 39 N HN -0.028 nan 8.380 nan 0.000 0.505 40 K N 2.023 122.409 120.400 -0.025 0.000 2.555 40 K HA 0.045 4.367 4.320 0.003 0.000 0.193 40 K C 0.468 177.040 176.600 -0.047 0.000 1.032 40 K CA 0.216 56.483 56.287 -0.034 0.000 1.004 40 K CB 0.128 32.609 32.500 -0.031 0.000 0.804 40 K HN 0.454 nan 8.250 nan 0.000 0.496 41 N N 0.974 119.649 118.700 -0.041 0.000 2.521 41 N HA 0.003 4.744 4.740 0.003 0.000 0.188 41 N C 0.579 176.041 175.510 -0.080 0.000 1.146 41 N CA 0.348 53.368 53.050 -0.050 0.000 0.893 41 N CB 0.093 38.562 38.487 -0.029 0.000 0.975 41 N HN 0.403 nan 8.380 nan 0.000 0.451 42 M N -2.101 117.447 119.600 -0.087 0.000 2.575 42 M HA 0.497 4.979 4.480 0.003 0.000 0.284 42 M C -1.266 174.923 176.300 -0.185 0.000 1.253 42 M CA -0.810 54.395 55.300 -0.157 0.000 0.861 42 M CB 2.562 35.124 32.600 -0.063 0.000 1.733 42 M HN -0.305 nan 8.290 nan 0.000 0.462 43 E N 1.415 121.402 120.200 -0.355 0.000 2.204 43 E HA 0.289 4.640 4.350 0.003 0.000 0.276 43 E C -1.434 174.856 176.600 -0.517 0.000 0.974 43 E CA -0.662 55.538 56.400 -0.333 0.000 0.815 43 E CB 2.346 31.873 29.700 -0.287 0.000 1.119 43 E HN 0.634 nan 8.360 nan 0.000 0.393 44 Q N 2.402 121.871 119.800 -0.552 0.000 2.322 44 Q HA 0.294 4.635 4.340 0.003 0.000 0.256 44 Q C -1.406 174.028 176.000 -0.944 0.000 0.960 44 Q CA -0.458 54.810 55.803 -0.892 0.000 0.934 44 Q CB 0.963 29.404 28.738 -0.496 0.000 1.200 44 Q HN 0.232 nan 8.270 nan 0.000 0.435 45 V N 5.587 124.958 119.914 -0.904 0.000 2.417 45 V HA 0.332 4.453 4.120 0.003 0.000 0.291 45 V C -1.016 174.828 176.094 -0.416 0.000 1.024 45 V CA -0.713 61.200 62.300 -0.645 0.000 0.861 45 V CB 0.712 32.212 31.823 -0.538 0.000 0.985 45 V HN 0.661 nan 8.190 nan 0.000 0.436 46 Y N 2.597 122.943 120.300 0.078 0.000 2.334 46 Y HA 0.639 5.190 4.550 0.002 0.000 0.328 46 Y C 0.545 176.518 175.900 0.122 0.000 1.130 46 Y CA -0.854 57.300 58.100 0.089 0.000 1.163 46 Y CB 1.193 39.675 38.460 0.036 0.000 1.207 46 Y HN 0.559 nan 8.280 nan 0.000 0.471 47 C N 0.055 119.512 119.300 0.262 0.000 2.630 47 C HA 0.366 4.828 4.460 0.003 0.000 0.346 47 C C 1.556 176.578 174.990 0.053 0.000 1.245 47 C CA -0.619 58.475 59.018 0.127 0.000 1.804 47 C CB 1.580 29.411 27.740 0.152 0.000 2.279 47 C HN 1.101 nan 8.230 nan 0.000 0.498 48 C N 1.304 120.591 119.300 -0.021 0.000 2.476 48 C HA 0.032 4.494 4.460 0.003 0.000 0.278 48 C C 0.953 175.946 174.990 0.004 0.000 1.274 48 C CA 0.926 59.926 59.018 -0.029 0.000 1.713 48 C CB -1.498 26.198 27.740 -0.073 0.000 2.039 48 C HN 1.005 nan 8.230 nan 0.000 0.484 49 N N -0.740 117.968 118.700 0.015 0.000 2.902 49 N HA 0.297 5.039 4.740 0.003 0.000 0.268 49 N C -0.380 175.147 175.510 0.028 0.000 1.450 49 N CA -0.571 52.493 53.050 0.023 0.000 0.819 49 N CB 0.439 38.942 38.487 0.027 0.000 1.540 49 N HN -0.135 nan 8.380 nan 0.000 0.545 50 E N -0.601 119.608 120.200 0.015 0.000 2.230 50 E HA 0.095 4.446 4.350 0.003 0.000 0.192 50 E C 1.340 177.922 176.600 -0.031 0.000 0.987 50 E CA 0.260 56.661 56.400 0.002 0.000 0.841 50 E CB -0.133 29.556 29.700 -0.019 0.000 0.783 50 E HN 0.529 nan 8.360 nan 0.000 0.481 51 L N 0.972 122.177 121.223 -0.030 0.000 2.027 51 L HA -0.130 4.211 4.340 0.003 0.000 0.206 51 L C 1.336 178.167 176.870 -0.066 0.000 1.074 51 L CA 1.735 56.522 54.840 -0.088 0.000 0.745 51 L CB -0.402 41.665 42.059 0.013 0.000 0.898 51 L HN 0.019 nan 8.230 nan 0.000 0.433 52 N N -1.071 117.658 118.700 0.048 0.000 2.244 52 N HA -0.200 4.541 4.740 0.003 0.000 0.183 52 N C 2.025 177.569 175.510 0.057 0.000 1.016 52 N CA 1.387 54.494 53.050 0.095 0.000 0.866 52 N CB -1.055 37.465 38.487 0.055 0.000 0.980 52 N HN 0.538 nan 8.380 nan 0.000 0.430 53 C N 0.362 119.682 119.300 0.035 0.000 2.413 53 C HA -0.032 4.429 4.460 0.003 0.000 0.276 53 C C 2.724 177.702 174.990 -0.020 0.000 1.236 53 C CA 1.433 60.481 59.018 0.050 0.000 1.735 53 C CB -1.273 26.521 27.740 0.090 0.000 2.031 53 C HN 0.527 nan 8.230 nan 0.000 0.474 54 G N -1.119 107.644 108.800 -0.062 0.000 2.402 54 G HA2 -0.117 3.844 3.960 0.003 0.000 0.216 54 G HA3 -0.117 3.844 3.960 0.003 0.000 0.216 54 G C 1.329 176.191 174.900 -0.064 0.000 1.162 54 G CA 0.652 45.690 45.100 -0.103 0.000 0.777 54 G HN 0.474 nan 8.290 nan 0.000 0.539 55 F N 1.878 121.830 119.950 0.002 0.000 2.293 55 F HA 0.047 4.576 4.527 0.004 0.000 0.300 55 F C 2.956 178.709 175.800 -0.078 0.000 1.086 55 F CA 0.734 58.753 58.000 0.032 0.000 1.375 55 F CB -0.409 38.626 39.000 0.058 0.000 1.045 55 F HN 0.084 nan 8.300 nan 0.000 0.516 56 S N 0.055 115.737 115.700 -0.029 0.000 2.355 56 S HA -0.154 4.317 4.470 0.003 0.000 0.222 56 S C 2.445 176.645 174.600 -0.666 0.000 1.031 56 S CA 1.049 59.030 58.200 -0.365 0.000 0.993 56 S CB -0.720 62.190 63.200 -0.482 0.000 0.859 56 S HN 0.345 nan 8.310 nan 0.000 0.453 57 A N 1.678 124.147 122.820 -0.584 0.000 1.908 57 A HA -0.185 4.137 4.320 0.003 0.000 0.218 57 A C 2.102 179.732 177.584 0.075 0.000 1.181 57 A CA 1.606 53.529 52.037 -0.189 0.000 0.627 57 A CB -0.583 18.445 19.000 0.046 0.000 0.818 57 A HN 0.459 nan 8.150 nan 0.000 0.445 58 E N -0.196 120.078 120.200 0.124 0.000 2.058 58 E HA -0.171 4.181 4.350 0.003 0.000 0.194 58 E C 2.210 178.975 176.600 0.274 0.000 0.997 58 E CA 1.457 58.009 56.400 0.253 0.000 0.801 58 E CB -0.564 29.396 29.700 0.434 0.000 0.746 58 E HN 0.498 nan 8.360 nan 0.000 0.450 59 G N -0.214 108.719 108.800 0.222 0.000 2.440 59 G HA2 -0.307 3.654 3.960 0.003 0.000 0.218 59 G HA3 -0.307 3.654 3.960 0.003 0.000 0.218 59 G C 1.560 176.597 174.900 0.228 0.000 1.154 59 G CA 0.948 46.181 45.100 0.221 0.000 0.767 59 G HN 0.392 nan 8.290 nan 0.000 0.552 60 Y N 1.861 122.178 120.300 0.028 0.000 2.224 60 Y HA 0.004 4.556 4.550 0.002 0.000 0.289 60 Y C 2.903 178.838 175.900 0.059 0.000 1.146 60 Y CA 1.309 59.435 58.100 0.043 0.000 1.182 60 Y CB -0.104 38.484 38.460 0.214 0.000 0.983 60 Y HN 0.254 nan 8.280 nan 0.000 0.524 61 A N 0.243 123.213 122.820 0.251 0.000 1.969 61 A HA -0.160 4.162 4.320 0.003 0.000 0.218 61 A C 2.210 179.847 177.584 0.088 0.000 1.169 61 A CA 1.521 53.658 52.037 0.167 0.000 0.635 61 A CB -0.486 18.621 19.000 0.178 0.000 0.810 61 A HN 0.521 nan 8.150 nan 0.000 0.445 62 R N -0.538 120.048 120.500 0.143 0.000 2.092 62 R HA -0.005 4.336 4.340 0.003 0.000 0.231 62 R C 2.377 178.718 176.300 0.069 0.000 1.119 62 R CA 1.166 57.373 56.100 0.177 0.000 0.970 62 R CB -0.334 30.176 30.300 0.351 0.000 0.864 62 R HN 0.501 nan 8.270 nan 0.000 0.440 63 A N 0.865 123.585 122.820 -0.166 0.000 1.898 63 A HA -0.043 4.278 4.320 0.003 0.000 0.214 63 A C 1.682 179.042 177.584 -0.374 0.000 1.183 63 A CA 1.044 52.768 52.037 -0.522 0.000 0.622 63 A CB 0.143 18.518 19.000 -1.041 0.000 0.824 63 A HN 0.092 nan 8.150 nan 0.000 0.444 64 K N -2.463 117.722 120.400 -0.357 0.000 2.402 64 K HA 0.282 4.603 4.320 0.003 0.000 0.203 64 K C 1.025 177.572 176.600 -0.088 0.000 1.077 64 K CA 0.624 56.751 56.287 -0.267 0.000 1.051 64 K CB 0.977 33.228 32.500 -0.414 0.000 0.907 64 K HN 0.591 nan 8.250 nan 0.000 0.554 65 G N 1.236 110.012 108.800 -0.040 0.000 2.284 65 G HA2 -0.220 3.742 3.960 0.003 0.000 0.216 65 G HA3 -0.220 3.742 3.960 0.003 0.000 0.216 65 G C 0.123 175.063 174.900 0.068 0.000 1.009 65 G CA -0.013 45.097 45.100 0.017 0.000 0.625 65 G HN 0.541 nan 8.290 nan 0.000 0.501 66 A N -1.030 121.858 122.820 0.113 0.000 2.568 66 A HA 1.163 5.485 4.320 0.003 0.000 0.291 66 A C -0.282 177.460 177.584 0.264 0.000 1.159 66 A CA 0.692 52.818 52.037 0.148 0.000 0.679 66 A CB 0.823 19.891 19.000 0.113 0.000 1.285 66 A HN 2.296 nan 8.150 nan 0.000 0.428 67 A N -1.401 121.558 122.820 0.232 0.000 2.540 67 A HA 0.997 5.319 4.320 0.003 0.000 0.291 67 A C -0.807 176.883 177.584 0.178 0.000 1.083 67 A CA 0.064 52.268 52.037 0.280 0.000 0.650 67 A CB 0.468 19.683 19.000 0.358 0.000 1.292 67 A HN 2.662 nan 8.150 nan 0.000 0.435 68 A N -0.597 122.335 122.820 0.186 0.000 2.520 68 A HA 0.965 5.287 4.320 0.003 0.000 0.298 68 A C -0.470 177.250 177.584 0.227 0.000 1.051 68 A CA 0.130 52.258 52.037 0.152 0.000 0.690 68 A CB 1.309 20.361 19.000 0.088 0.000 1.281 68 A HN 2.565 nan 8.150 nan 0.000 0.402 69 A N 1.107 124.034 122.820 0.179 0.000 2.371 69 A HA 0.746 5.067 4.320 0.003 0.000 0.311 69 A C -1.062 176.611 177.584 0.150 0.000 1.068 69 A CA -0.504 51.653 52.037 0.201 0.000 0.744 69 A CB 1.456 20.549 19.000 0.155 0.000 1.239 69 A HN 1.413 nan 8.150 nan 0.000 0.435 70 V N 2.871 122.889 119.914 0.173 0.000 2.448 70 V HA 0.664 4.785 4.120 0.003 0.000 0.295 70 V C 0.091 176.265 176.094 0.134 0.000 1.025 70 V CA -0.387 61.996 62.300 0.137 0.000 0.859 70 V CB 1.054 32.973 31.823 0.159 0.000 0.988 70 V HN 1.206 nan 8.190 nan 0.000 0.431 71 V N 1.458 121.434 119.914 0.104 0.000 3.141 71 V HA 0.771 4.893 4.120 0.003 0.000 0.312 71 V C -0.241 175.921 176.094 0.113 0.000 1.157 71 V CA -0.576 61.781 62.300 0.093 0.000 1.041 71 V CB 2.030 33.884 31.823 0.052 0.000 1.071 71 V HN 0.693 nan 8.190 nan 0.000 0.441 72 T N 0.249 114.876 114.554 0.122 0.000 2.902 72 T HA 0.463 4.814 4.350 0.003 0.000 0.280 72 T C -0.812 174.016 174.700 0.214 0.000 0.992 72 T CA -0.129 62.102 62.100 0.218 0.000 1.015 72 T CB 0.565 69.581 68.868 0.247 0.000 1.044 72 T HN 0.774 nan 8.240 nan 0.000 0.520 73 Y N 3.120 123.550 120.300 0.218 0.000 2.717 73 Y HA 0.231 4.784 4.550 0.006 0.000 0.330 73 Y C 1.593 177.551 175.900 0.098 0.000 1.217 73 Y CA 1.808 59.961 58.100 0.089 0.000 1.506 73 Y CB -0.044 38.331 38.460 -0.142 0.000 1.268 73 Y HN 0.966 nan 8.280 nan 0.000 0.561 74 S N 1.894 117.299 115.700 -0.491 0.000 3.686 74 S HA -0.327 4.145 4.470 0.003 0.000 0.247 74 S C 1.416 175.912 174.600 -0.173 0.000 1.674 74 S CA 2.539 60.531 58.200 -0.346 0.000 3.746 74 S CB -1.890 61.274 63.200 -0.059 0.000 0.692 74 S HN 1.404 nan 8.310 nan 0.000 0.466 75 V N 0.974 120.825 119.914 -0.104 0.000 2.626 75 V HA 0.294 4.416 4.120 0.003 0.000 0.252 75 V C 2.291 178.302 176.094 -0.138 0.000 1.067 75 V CA 2.509 64.727 62.300 -0.137 0.000 1.081 75 V CB -1.382 30.296 31.823 -0.242 0.000 0.686 75 V HN 0.886 nan 8.190 nan 0.000 0.468 76 G N -0.472 108.251 108.800 -0.130 0.000 2.490 76 G HA2 0.181 4.143 3.960 0.003 0.000 0.211 76 G HA3 0.181 4.143 3.960 0.003 0.000 0.211 76 G C 1.651 176.455 174.900 -0.159 0.000 1.159 76 G CA 0.721 45.763 45.100 -0.096 0.000 0.819 76 G HN 0.757 nan 8.290 nan 0.000 0.539 77 A N 0.490 123.157 122.820 -0.254 0.000 1.929 77 A HA 0.183 4.504 4.320 0.003 0.000 0.216 77 A C 2.300 179.338 177.584 -0.910 0.000 1.176 77 A CA 1.057 52.821 52.037 -0.454 0.000 0.628 77 A CB -0.339 18.402 19.000 -0.430 0.000 0.816 77 A HN 0.260 nan 8.150 nan 0.000 0.444 78 L N 0.816 121.597 121.223 -0.736 0.000 2.046 78 L HA -0.171 4.171 4.340 0.003 0.000 0.208 78 L C 3.012 179.715 176.870 -0.280 0.000 1.077 78 L CA 2.346 56.803 54.840 -0.639 0.000 0.747 78 L CB -0.749 41.152 42.059 -0.264 0.000 0.896 78 L HN 0.583 nan 8.230 nan 0.000 0.432 79 S N -0.842 114.752 115.700 -0.176 0.000 2.368 79 S HA -0.129 4.342 4.470 0.003 0.000 0.224 79 S C 2.146 176.711 174.600 -0.059 0.000 1.029 79 S CA 0.750 58.915 58.200 -0.057 0.000 0.988 79 S CB -0.790 62.389 63.200 -0.036 0.000 0.838 79 S HN 0.304 nan 8.310 nan 0.000 0.462 80 A N 0.999 123.753 122.820 -0.110 0.000 2.070 80 A HA 0.107 4.429 4.320 0.003 0.000 0.220 80 A C 1.828 179.455 177.584 0.072 0.000 1.159 80 A CA 1.060 53.058 52.037 -0.065 0.000 0.656 80 A CB -0.993 17.986 19.000 -0.035 0.000 0.800 80 A HN 0.502 nan 8.150 nan 0.000 0.453 81 F N 0.496 120.419 119.950 -0.045 0.000 2.202 81 F HA -0.149 4.381 4.527 0.004 0.000 0.301 81 F C 2.157 177.937 175.800 -0.034 0.000 1.082 81 F CA 1.082 59.059 58.000 -0.040 0.000 1.313 81 F CB -0.834 38.155 39.000 -0.018 0.000 1.024 81 F HN 0.328 nan 8.300 nan 0.000 0.495 82 D N 0.028 120.546 120.400 0.196 0.000 2.117 82 D HA -0.117 4.525 4.640 0.003 0.000 0.198 82 D C 2.272 178.582 176.300 0.016 0.000 0.982 82 D CA 1.324 55.478 54.000 0.257 0.000 0.828 82 D CB -0.096 40.868 40.800 0.273 0.000 0.967 82 D HN 0.173 nan 8.370 nan 0.000 0.464 83 A N 0.790 123.364 122.820 -0.410 0.000 1.898 83 A HA -0.104 4.218 4.320 0.003 0.000 0.216 83 A C 2.296 179.675 177.584 -0.342 0.000 1.181 83 A CA 0.784 52.320 52.037 -0.835 0.000 0.620 83 A CB -0.477 17.869 19.000 -1.089 0.000 0.819 83 A HN 0.253 nan 8.150 nan 0.000 0.442 84 I N 0.166 120.626 120.570 -0.184 0.000 2.226 84 I HA -0.188 3.983 4.170 0.003 0.000 0.245 84 I C 2.695 178.669 176.117 -0.237 0.000 1.100 84 I CA 1.519 62.753 61.300 -0.109 0.000 1.374 84 I CB -1.958 36.051 38.000 0.015 0.000 1.057 84 I HN 0.354 nan 8.210 nan 0.000 0.413 85 G N 0.758 109.339 108.800 -0.366 0.000 2.440 85 G HA2 -0.224 3.737 3.960 0.003 0.000 0.218 85 G HA3 -0.224 3.737 3.960 0.003 0.000 0.218 85 G C 1.749 175.838 174.900 -1.352 0.000 1.154 85 G CA 0.949 45.613 45.100 -0.726 0.000 0.767 85 G HN 0.485 nan 8.290 nan 0.000 0.552 86 G N 0.965 108.873 108.800 -1.486 0.000 2.422 86 G HA2 0.057 4.018 3.960 0.003 0.000 0.218 86 G HA3 0.057 4.018 3.960 0.003 0.000 0.218 86 G C 2.013 176.678 174.900 -0.391 0.000 1.146 86 G CA 1.449 45.777 45.100 -1.287 0.000 0.769 86 G HN 0.658 nan 8.290 nan 0.000 0.547 87 A N -0.392 122.307 122.820 -0.203 0.000 1.969 87 A HA 0.040 4.362 4.320 0.003 0.000 0.218 87 A C 2.163 179.718 177.584 -0.048 0.000 1.169 87 A CA 1.495 53.507 52.037 -0.042 0.000 0.635 87 A CB -0.520 18.485 19.000 0.009 0.000 0.810 87 A HN 0.436 nan 8.150 nan 0.000 0.445 88 Y N 0.428 120.607 120.300 -0.202 0.000 2.163 88 Y HA -0.020 4.544 4.550 0.022 0.000 0.288 88 Y C 2.702 178.542 175.900 -0.099 0.000 1.136 88 Y CA 1.132 59.147 58.100 -0.141 0.000 1.147 88 Y CB -0.479 37.880 38.460 -0.168 0.000 0.987 88 Y HN 0.305 nan 8.280 nan 0.000 0.509 89 A N -0.002 122.871 122.820 0.088 0.000 1.940 89 A HA -0.176 4.146 4.320 0.003 0.000 0.219 89 A C 1.732 179.350 177.584 0.057 0.000 1.176 89 A CA 2.021 54.141 52.037 0.138 0.000 0.631 89 A CB -0.435 18.721 19.000 0.261 0.000 0.814 89 A HN 0.526 nan 8.150 nan 0.000 0.446 90 E N 0.061 120.264 120.200 0.005 0.000 2.451 90 E HA 0.054 4.406 4.350 0.003 0.000 0.194 90 E C -0.540 176.058 176.600 -0.002 0.000 1.027 90 E CA -0.246 56.159 56.400 0.009 0.000 0.914 90 E CB -0.268 29.440 29.700 0.014 0.000 1.054 90 E HN 0.608 nan 8.360 nan 0.000 0.461 91 N N 0.947 119.609 118.700 -0.064 0.000 2.725 91 N HA -0.206 4.535 4.740 0.003 0.000 0.251 91 N C -0.669 174.812 175.510 -0.049 0.000 1.031 91 N CA 0.659 53.650 53.050 -0.099 0.000 0.720 91 N CB -1.441 37.005 38.487 -0.068 0.000 0.930 91 N HN 0.249 nan 8.380 nan 0.000 0.543 92 L N 0.929 122.136 121.223 -0.028 0.000 2.325 92 L HA 0.402 4.744 4.340 0.003 0.000 0.281 92 L C -1.938 174.938 176.870 0.010 0.000 1.004 92 L CA -1.729 53.123 54.840 0.020 0.000 0.823 92 L CB 1.952 44.058 42.059 0.078 0.000 1.236 92 L HN -0.202 nan 8.230 nan 0.000 0.415 93 P HA 0.078 nan 4.420 nan 0.000 0.263 93 P C -0.512 176.818 177.300 0.050 0.000 1.601 93 P CA -0.012 63.096 63.100 0.013 0.000 1.161 93 P CB 0.505 32.207 31.700 0.003 0.000 1.730 94 V N 5.756 125.704 119.914 0.057 0.000 2.394 94 V HA 0.288 4.410 4.120 0.003 0.000 0.282 94 V C 0.816 176.952 176.094 0.069 0.000 1.031 94 V CA -0.686 61.664 62.300 0.083 0.000 0.881 94 V CB 1.585 33.462 31.823 0.090 0.000 0.982 94 V HN 0.311 nan 8.190 nan 0.000 0.451 95 I N 5.987 126.600 120.570 0.071 0.000 2.297 95 I HA 0.270 4.441 4.170 0.003 0.000 0.291 95 I C -0.348 175.807 176.117 0.063 0.000 1.033 95 I CA -0.375 60.955 61.300 0.050 0.000 1.253 95 I CB 1.119 39.133 38.000 0.023 0.000 1.396 95 I HN 0.396 nan 8.210 nan 0.000 0.476 96 L N 9.115 130.384 121.223 0.077 0.000 2.260 96 L HA 0.516 4.858 4.340 0.003 0.000 0.289 96 L C -0.586 176.282 176.870 -0.002 0.000 1.057 96 L CA 0.142 55.039 54.840 0.095 0.000 0.811 96 L CB 0.535 42.718 42.059 0.207 0.000 1.184 96 L HN 0.395 nan 8.230 nan 0.000 0.429 97 I N 4.335 124.898 120.570 -0.011 0.000 2.389 97 I HA 0.390 4.562 4.170 0.003 0.000 0.288 97 I C 0.018 176.110 176.117 -0.041 0.000 0.999 97 I CA -0.132 61.117 61.300 -0.085 0.000 1.129 97 I CB 1.743 39.711 38.000 -0.053 0.000 1.288 97 I HN 0.598 nan 8.210 nan 0.000 0.444 98 S N 3.945 119.585 115.700 -0.101 0.000 2.501 98 S HA 0.753 5.225 4.470 0.003 0.000 0.301 98 S C 0.171 174.799 174.600 0.045 0.000 1.096 98 S CA -0.589 57.621 58.200 0.017 0.000 1.063 98 S CB 1.246 64.494 63.200 0.081 0.000 1.042 98 S HN 0.759 nan 8.310 nan 0.000 0.494 99 G N 1.848 110.723 108.800 0.124 0.000 2.606 99 G HA2 0.605 4.567 3.960 0.003 0.000 0.252 99 G HA3 0.605 4.567 3.960 0.003 0.000 0.252 99 G C -0.313 174.661 174.900 0.123 0.000 1.206 99 G CA 0.055 45.241 45.100 0.143 0.000 0.861 99 G HN 1.132 nan 8.290 nan 0.000 0.561 100 A N 1.503 124.289 122.820 -0.057 0.000 2.594 100 A HA 0.869 5.190 4.320 0.003 0.000 0.291 100 A C -2.894 174.314 177.584 -0.628 0.000 1.105 100 A CA -1.358 50.452 52.037 -0.378 0.000 0.694 100 A CB 1.276 20.208 19.000 -0.114 0.000 1.291 100 A HN 0.510 nan 8.150 nan 0.000 0.410 101 P HA -0.014 nan 4.420 nan 0.000 0.267 101 P C -0.141 177.004 177.300 -0.258 0.000 1.195 101 P CA 0.253 62.913 63.100 -0.733 0.000 0.773 101 P CB 0.200 31.318 31.700 -0.970 0.000 0.837 102 N N 2.025 120.658 118.700 -0.112 0.000 2.293 102 N HA -0.127 4.614 4.740 0.003 0.000 0.253 102 N C 1.396 176.892 175.510 -0.024 0.000 1.248 102 N CA 0.043 53.080 53.050 -0.022 0.000 0.845 102 N CB 0.250 38.740 38.487 0.004 0.000 1.073 102 N HN 0.337 nan 8.380 nan 0.000 0.464 103 N N 2.841 121.586 118.700 0.075 0.000 2.381 103 N HA -0.172 4.570 4.740 0.003 0.000 0.182 103 N C 0.279 175.858 175.510 0.114 0.000 1.025 103 N CA 1.145 54.298 53.050 0.172 0.000 0.888 103 N CB -0.296 38.287 38.487 0.160 0.000 0.965 103 N HN 0.531 nan 8.380 nan 0.000 0.438 104 N N 0.620 119.345 118.700 0.041 0.000 2.459 104 N HA -0.077 4.665 4.740 0.003 0.000 0.181 104 N C 0.073 175.574 175.510 -0.016 0.000 1.046 104 N CA 0.716 53.781 53.050 0.024 0.000 0.904 104 N CB -0.064 38.449 38.487 0.043 0.000 0.964 104 N HN 0.379 nan 8.380 nan 0.000 0.444 105 D N -0.066 120.278 120.400 -0.092 0.000 2.340 105 D HA -0.008 4.634 4.640 0.003 0.000 0.220 105 D C 0.195 176.299 176.300 -0.326 0.000 1.039 105 D CA 0.347 54.246 54.000 -0.169 0.000 0.866 105 D CB 0.125 40.766 40.800 -0.266 0.000 0.913 105 D HN 0.311 nan 8.370 nan 0.000 0.523 106 H N 0.491 119.471 119.070 -0.150 0.000 2.548 106 H HA 0.314 4.870 4.556 0.000 0.000 0.331 106 H C 1.002 176.264 175.328 -0.109 0.000 1.093 106 H CA -0.119 55.862 56.048 -0.112 0.000 1.367 106 H CB 1.352 30.989 29.762 -0.208 0.000 1.455 106 H HN -0.049 nan 8.280 nan 0.000 0.519 107 A N 2.319 125.176 122.820 0.062 0.000 2.704 107 A HA -0.207 4.115 4.320 0.003 0.000 0.299 107 A C 1.220 178.752 177.584 -0.087 0.000 1.507 107 A CA 1.137 53.175 52.037 0.001 0.000 0.776 107 A CB -1.812 17.189 19.000 0.001 0.000 1.027 107 A HN 0.856 nan 8.150 nan 0.000 0.475 108 A N -1.170 121.531 122.820 -0.198 0.000 2.508 108 A HA 0.594 4.915 4.320 0.003 0.000 0.250 108 A C 2.074 179.415 177.584 -0.405 0.000 1.208 108 A CA 1.246 53.027 52.037 -0.425 0.000 0.960 108 A CB -0.291 18.195 19.000 -0.857 0.000 1.099 108 A HN 2.621 nan 8.150 nan 0.000 0.542 109 G N 0.062 108.771 108.800 -0.152 0.000 2.176 109 G HA2 -0.262 3.699 3.960 0.003 0.000 0.252 109 G HA3 -0.262 3.699 3.960 0.003 0.000 0.252 109 G C -0.143 174.848 174.900 0.152 0.000 1.024 109 G CA 0.562 45.667 45.100 0.009 0.000 0.755 109 G HN 0.824 nan 8.290 nan 0.000 0.507 110 H N -1.047 118.075 119.070 0.086 0.000 2.489 110 H HA 0.485 5.043 4.556 0.002 0.000 0.322 110 H C 0.027 175.459 175.328 0.174 0.000 1.091 110 H CA -1.113 54.984 56.048 0.082 0.000 1.291 110 H CB 1.925 31.695 29.762 0.014 0.000 1.436 110 H HN 0.102 nan 8.280 nan 0.000 0.480 111 V N 5.753 125.826 119.914 0.265 0.000 2.432 111 V HA 0.197 4.318 4.120 0.003 0.000 0.275 111 V C 0.065 176.294 176.094 0.226 0.000 1.043 111 V CA -0.432 62.020 62.300 0.253 0.000 0.925 111 V CB 0.866 32.780 31.823 0.152 0.000 0.985 111 V HN 0.506 nan 8.190 nan 0.000 0.466 112 L N 4.577 125.981 121.223 0.302 0.000 2.354 112 L HA 0.588 4.930 4.340 0.003 0.000 0.269 112 L C 0.323 177.314 176.870 0.200 0.000 1.005 112 L CA -0.985 53.961 54.840 0.176 0.000 0.819 112 L CB 1.757 43.800 42.059 -0.026 0.000 1.311 112 L HN 0.774 nan 8.230 nan 0.000 0.423 113 H N 0.851 119.989 119.070 0.113 0.000 2.836 113 H HA 0.003 4.562 4.556 0.005 0.000 0.368 113 H C -0.057 175.405 175.328 0.224 0.000 1.164 113 H CA 0.210 56.282 56.048 0.042 0.000 1.425 113 H CB 0.402 30.027 29.762 -0.228 0.000 1.414 113 H HN 0.756 nan 8.280 nan 0.000 0.614 114 H N -1.791 117.458 119.070 0.299 0.000 3.641 114 H HA -0.181 4.376 4.556 0.002 0.000 0.193 114 H C 0.394 175.925 175.328 0.339 0.000 1.013 114 H CA 0.852 57.083 56.048 0.305 0.000 1.212 114 H CB -1.760 28.239 29.762 0.396 0.000 1.089 114 H HN 0.921 nan 8.280 nan 0.000 0.339 115 A N 0.066 123.155 122.820 0.448 0.000 2.284 115 A HA 0.671 4.992 4.320 0.003 0.000 0.317 115 A C 1.516 179.237 177.584 0.229 0.000 1.120 115 A CA -0.135 52.179 52.037 0.461 0.000 0.900 115 A CB 0.503 19.863 19.000 0.600 0.000 1.319 115 A HN 0.121 nan 8.150 nan 0.000 0.494 116 L N -0.109 121.161 121.223 0.079 0.000 2.465 116 L HA 0.159 4.501 4.340 0.003 0.000 0.224 116 L C 1.750 178.603 176.870 -0.028 0.000 1.145 116 L CA 1.168 55.960 54.840 -0.080 0.000 0.834 116 L CB -0.340 41.529 42.059 -0.315 0.000 0.944 116 L HN 1.186 nan 8.230 nan 0.000 0.451 117 G N -0.546 108.270 108.800 0.027 0.000 2.195 117 G HA2 -0.220 3.742 3.960 0.003 0.000 0.224 117 G HA3 -0.220 3.742 3.960 0.003 0.000 0.224 117 G C 0.407 175.309 174.900 0.004 0.000 0.990 117 G CA -0.230 44.891 45.100 0.035 0.000 0.639 117 G HN 0.286 nan 8.290 nan 0.000 0.514 118 K N -0.153 120.209 120.400 -0.064 0.000 2.362 118 K HA 0.586 4.907 4.320 0.003 0.000 0.245 118 K C 1.514 178.036 176.600 -0.129 0.000 1.040 118 K CA 0.204 56.434 56.287 -0.095 0.000 0.961 118 K CB 0.521 32.934 32.500 -0.145 0.000 1.252 118 K HN 0.231 nan 8.250 nan 0.000 0.503 119 T N -2.697 111.792 114.554 -0.108 0.000 3.134 119 T HA 0.163 4.514 4.350 0.003 0.000 0.260 119 T C -0.164 174.477 174.700 -0.099 0.000 1.027 119 T CA -0.337 61.763 62.100 -0.000 0.000 0.913 119 T CB 0.046 68.962 68.868 0.080 0.000 1.046 119 T HN 0.216 nan 8.240 nan 0.000 0.553 120 D N 0.842 120.996 120.400 -0.410 0.000 2.185 120 D HA 0.371 5.013 4.640 0.003 0.000 0.247 120 D C -1.018 174.877 176.300 -0.674 0.000 1.027 120 D CA -0.521 53.300 54.000 -0.298 0.000 0.861 120 D CB 1.565 42.260 40.800 -0.176 0.000 1.202 120 D HN 0.323 nan 8.370 nan 0.000 0.453 121 Y N 0.755 121.119 120.300 0.107 0.000 2.658 121 Y HA 0.096 4.649 4.550 0.006 0.000 0.273 121 Y C 1.142 177.133 175.900 0.151 0.000 0.992 121 Y CA -0.441 57.721 58.100 0.103 0.000 1.105 121 Y CB 0.307 38.751 38.460 -0.027 0.000 1.188 121 Y HN 0.499 nan 8.280 nan 0.000 0.616 122 H N -2.321 116.885 119.070 0.226 0.000 2.755 122 H HA 0.034 4.585 4.556 -0.008 0.000 0.273 122 H C 1.272 176.663 175.328 0.105 0.000 1.055 122 H CA 0.099 56.256 56.048 0.182 0.000 1.191 122 H CB -0.370 29.495 29.762 0.171 0.000 1.536 122 H HN 0.561 nan 8.280 nan 0.000 0.529 123 Y N 1.525 121.792 120.300 -0.055 0.000 2.274 123 Y HA -0.161 4.383 4.550 -0.011 0.000 0.290 123 Y C 2.527 178.473 175.900 0.078 0.000 1.145 123 Y CA 1.399 59.497 58.100 -0.003 0.000 1.203 123 Y CB -0.515 37.897 38.460 -0.079 0.000 0.984 123 Y HN 0.212 nan 8.280 nan 0.000 0.533 124 Q N 0.648 120.233 119.800 -0.358 0.000 2.049 124 Q HA -0.157 4.184 4.340 0.003 0.000 0.198 124 Q C 2.255 178.219 176.000 -0.061 0.000 0.971 124 Q CA 1.542 57.255 55.803 -0.151 0.000 0.833 124 Q CB -0.237 28.257 28.738 -0.406 0.000 0.896 124 Q HN 0.565 nan 8.270 nan 0.000 0.434 125 L N 1.360 122.575 121.223 -0.013 0.000 2.013 125 L HA -0.219 4.123 4.340 0.003 0.000 0.212 125 L C 2.026 178.828 176.870 -0.113 0.000 1.073 125 L CA 1.979 56.780 54.840 -0.065 0.000 0.753 125 L CB -0.535 41.626 42.059 0.169 0.000 0.890 125 L HN 0.218 nan 8.230 nan 0.000 0.432 126 E N -0.382 119.831 120.200 0.022 0.000 2.051 126 E HA -0.223 4.129 4.350 0.003 0.000 0.192 126 E C 2.219 178.786 176.600 -0.054 0.000 0.991 126 E CA 1.955 58.372 56.400 0.029 0.000 0.799 126 E CB -0.433 29.357 29.700 0.149 0.000 0.748 126 E HN 0.613 nan 8.360 nan 0.000 0.449 127 M N 0.255 119.832 119.600 -0.039 0.000 2.117 127 M HA -0.121 4.360 4.480 0.003 0.000 0.262 127 M C 2.381 178.437 176.300 -0.407 0.000 1.065 127 M CA 1.592 56.832 55.300 -0.100 0.000 1.114 127 M CB -0.357 32.310 32.600 0.112 0.000 1.361 127 M HN 0.046 nan 8.290 nan 0.000 0.408 128 A N 0.731 123.177 122.820 -0.623 0.000 1.933 128 A HA -0.176 4.145 4.320 0.003 0.000 0.218 128 A C 2.080 179.346 177.584 -0.531 0.000 1.175 128 A CA 1.690 53.155 52.037 -0.953 0.000 0.628 128 A CB -0.569 17.638 19.000 -1.321 0.000 0.814 128 A HN 0.450 nan 8.150 nan 0.000 0.444 129 K N 0.061 120.263 120.400 -0.330 0.000 2.211 129 K HA -0.131 4.191 4.320 0.003 0.000 0.204 129 K C 1.405 177.885 176.600 -0.200 0.000 1.047 129 K CA 1.256 57.430 56.287 -0.189 0.000 0.935 129 K CB -0.230 32.207 32.500 -0.105 0.000 0.728 129 K HN 0.474 nan 8.250 nan 0.000 0.452 130 N N 1.164 119.721 118.700 -0.238 0.000 2.381 130 N HA -0.090 4.651 4.740 0.003 0.000 0.182 130 N C 1.418 176.742 175.510 -0.310 0.000 1.025 130 N CA 1.110 54.027 53.050 -0.221 0.000 0.888 130 N CB 0.203 38.587 38.487 -0.172 0.000 0.965 130 N HN 0.408 nan 8.380 nan 0.000 0.438 131 I N -2.357 117.990 120.570 -0.371 0.000 3.817 131 I HA 0.275 4.447 4.170 0.003 0.000 0.325 131 I C -0.433 175.483 176.117 -0.334 0.000 1.550 131 I CA -0.473 60.564 61.300 -0.438 0.000 1.100 131 I CB 0.562 38.347 38.000 -0.358 0.000 1.216 131 I HN -0.236 nan 8.210 nan 0.000 0.481 132 T N -3.040 111.381 114.554 -0.222 0.000 2.896 132 T HA 0.734 5.085 4.350 0.003 0.000 0.297 132 T C 0.571 175.345 174.700 0.124 0.000 1.108 132 T CA -0.102 62.012 62.100 0.023 0.000 1.004 132 T CB 2.345 71.212 68.868 -0.001 0.000 1.159 132 T HN 0.028 nan 8.240 nan 0.000 0.499 133 A N 0.545 123.484 122.820 0.199 0.000 2.132 133 A HA 0.743 5.065 4.320 0.003 0.000 0.213 133 A C 1.114 178.734 177.584 0.060 0.000 1.154 133 A CA 0.559 52.685 52.037 0.147 0.000 0.753 133 A CB -0.505 18.542 19.000 0.079 0.000 0.826 133 A HN 1.679 nan 8.150 nan 0.000 0.469 134 A N -1.201 121.647 122.820 0.046 0.000 2.540 134 A HA 0.685 5.007 4.320 0.003 0.000 0.297 134 A C -0.745 176.894 177.584 0.092 0.000 1.056 134 A CA 0.238 52.302 52.037 0.046 0.000 0.700 134 A CB 0.627 19.579 19.000 -0.079 0.000 1.280 134 A HN 1.510 nan 8.150 nan 0.000 0.398 135 A N 2.191 125.089 122.820 0.129 0.000 2.402 135 A HA 0.786 5.107 4.320 0.003 0.000 0.291 135 A C -1.047 176.655 177.584 0.197 0.000 1.051 135 A CA -0.400 51.765 52.037 0.213 0.000 0.716 135 A CB 1.122 20.201 19.000 0.133 0.000 1.223 135 A HN 0.632 nan 8.150 nan 0.000 0.425 136 E N 0.935 121.246 120.200 0.186 0.000 2.248 136 E HA 0.641 4.993 4.350 0.003 0.000 0.267 136 E C -0.693 175.911 176.600 0.006 0.000 0.877 136 E CA -0.596 55.852 56.400 0.080 0.000 0.759 136 E CB 2.387 32.113 29.700 0.044 0.000 1.182 136 E HN 0.809 nan 8.360 nan 0.000 0.418 137 A N 3.480 126.256 122.820 -0.074 0.000 2.292 137 A HA 0.664 4.986 4.320 0.003 0.000 0.319 137 A C -0.220 177.055 177.584 -0.515 0.000 1.206 137 A CA -0.615 51.242 52.037 -0.299 0.000 0.835 137 A CB 0.303 19.093 19.000 -0.349 0.000 1.164 137 A HN 0.563 nan 8.150 nan 0.000 0.505 138 I N 2.736 122.992 120.570 -0.523 0.000 2.328 138 I HA 0.260 4.432 4.170 0.003 0.000 0.287 138 I C -0.516 175.344 176.117 -0.430 0.000 1.012 138 I CA -0.104 60.963 61.300 -0.389 0.000 1.195 138 I CB 0.990 38.864 38.000 -0.211 0.000 1.350 138 I HN 0.809 nan 8.210 nan 0.000 0.464 139 Y N 3.005 123.271 120.300 -0.057 0.000 2.498 139 Y HA 0.114 4.664 4.550 -0.001 0.000 0.259 139 Y C 1.304 177.178 175.900 -0.043 0.000 1.086 139 Y CA -0.270 57.793 58.100 -0.062 0.000 1.287 139 Y CB 0.477 38.864 38.460 -0.122 0.000 1.146 139 Y HN 0.509 nan 8.280 nan 0.000 0.523 140 T N -2.885 111.712 114.554 0.073 0.000 2.893 140 T HA 0.310 4.662 4.350 0.003 0.000 0.293 140 T C -2.327 172.363 174.700 -0.015 0.000 1.027 140 T CA -2.386 59.733 62.100 0.032 0.000 0.988 140 T CB 2.797 71.683 68.868 0.029 0.000 1.043 140 T HN -0.301 nan 8.240 nan 0.000 0.461 141 P HA -0.077 nan 4.420 nan 0.000 0.218 141 P C 0.939 178.199 177.300 -0.066 0.000 1.148 141 P CA 1.163 64.238 63.100 -0.040 0.000 0.822 141 P CB 0.198 31.888 31.700 -0.017 0.000 0.784 142 E N 0.413 120.584 120.200 -0.047 0.000 2.209 142 E HA -0.172 4.180 4.350 0.003 0.000 0.196 142 E C 1.844 178.395 176.600 -0.083 0.000 0.993 142 E CA 1.151 57.517 56.400 -0.057 0.000 0.819 142 E CB -0.661 29.018 29.700 -0.035 0.000 0.745 142 E HN 0.513 nan 8.360 nan 0.000 0.477 143 E N -0.192 119.961 120.200 -0.080 0.000 2.447 143 E HA 0.128 4.480 4.350 0.003 0.000 0.195 143 E C 1.865 178.385 176.600 -0.134 0.000 1.028 143 E CA 0.384 56.730 56.400 -0.090 0.000 0.876 143 E CB 0.135 29.798 29.700 -0.061 0.000 0.885 143 E HN 0.244 nan 8.360 nan 0.000 0.500 144 A N 2.601 125.320 122.820 -0.169 0.000 1.851 144 A HA -0.143 4.178 4.320 0.003 0.000 0.216 144 A C -0.308 177.071 177.584 -0.342 0.000 1.195 144 A CA 1.376 53.279 52.037 -0.224 0.000 0.622 144 A CB -1.531 17.335 19.000 -0.223 0.000 0.831 144 A HN 0.114 nan 8.150 nan 0.000 0.444 145 P HA -0.190 nan 4.420 nan 0.000 0.214 145 P C 1.803 178.952 177.300 -0.251 0.000 1.163 145 P CA 2.268 64.910 63.100 -0.764 0.000 0.889 145 P CB -0.213 31.111 31.700 -0.626 0.000 0.790 146 A N -0.435 122.293 122.820 -0.153 0.000 1.908 146 A HA -0.241 4.080 4.320 0.003 0.000 0.218 146 A C 2.136 179.709 177.584 -0.019 0.000 1.181 146 A CA 2.008 54.009 52.037 -0.059 0.000 0.627 146 A CB -1.137 17.824 19.000 -0.065 0.000 0.818 146 A HN 0.143 nan 8.150 nan 0.000 0.445 147 K N -0.556 119.813 120.400 -0.051 0.000 2.057 147 K HA 0.022 4.344 4.320 0.003 0.000 0.206 147 K C 1.826 178.441 176.600 0.026 0.000 1.050 147 K CA 1.374 57.658 56.287 -0.004 0.000 0.935 147 K CB -0.320 32.149 32.500 -0.051 0.000 0.715 147 K HN 0.525 nan 8.250 nan 0.000 0.439 148 I N 1.526 122.085 120.570 -0.017 0.000 2.179 148 I HA -0.298 3.873 4.170 0.003 0.000 0.242 148 I C 1.637 177.794 176.117 0.066 0.000 1.088 148 I CA 1.270 62.587 61.300 0.028 0.000 1.357 148 I CB -0.330 37.716 38.000 0.078 0.000 1.051 148 I HN 0.143 nan 8.210 nan 0.000 0.409 149 D N -0.316 120.143 120.400 0.099 0.000 2.149 149 D HA -0.244 4.397 4.640 0.003 0.000 0.198 149 D C 1.989 178.321 176.300 0.054 0.000 0.990 149 D CA 1.466 55.515 54.000 0.081 0.000 0.839 149 D CB -0.407 40.450 40.800 0.096 0.000 0.948 149 D HN 0.434 nan 8.370 nan 0.000 0.460 150 H N 0.576 119.637 119.070 -0.015 0.000 2.321 150 H HA -0.091 4.466 4.556 0.000 0.000 0.300 150 H C 2.014 177.331 175.328 -0.018 0.000 1.087 150 H CA 2.420 58.457 56.048 -0.018 0.000 1.319 150 H CB -0.293 29.458 29.762 -0.018 0.000 1.379 150 H HN 0.059 nan 8.280 nan 0.000 0.501 151 V N -0.862 118.965 119.914 -0.145 0.000 2.358 151 V HA -0.143 3.979 4.120 0.003 0.000 0.246 151 V C 2.447 178.448 176.094 -0.154 0.000 1.047 151 V CA 1.922 64.108 62.300 -0.189 0.000 1.035 151 V CB -0.854 30.935 31.823 -0.055 0.000 0.658 151 V HN 0.446 nan 8.190 nan 0.000 0.452 152 I N 0.612 121.119 120.570 -0.105 0.000 2.179 152 I HA -0.218 3.954 4.170 0.003 0.000 0.242 152 I C 2.718 178.744 176.117 -0.152 0.000 1.088 152 I CA 2.373 63.605 61.300 -0.112 0.000 1.357 152 I CB -0.472 37.468 38.000 -0.100 0.000 1.051 152 I HN 0.357 nan 8.210 nan 0.000 0.409 153 K N 0.958 121.267 120.400 -0.151 0.000 2.063 153 K HA -0.171 4.151 4.320 0.003 0.000 0.208 153 K C 1.969 178.482 176.600 -0.144 0.000 1.048 153 K CA 2.031 58.229 56.287 -0.149 0.000 0.928 153 K CB -0.323 32.121 32.500 -0.094 0.000 0.713 153 K HN 0.165 nan 8.250 nan 0.000 0.442 154 T N 0.305 114.740 114.554 -0.198 0.000 2.737 154 T HA -0.088 4.264 4.350 0.003 0.000 0.265 154 T C 1.826 176.453 174.700 -0.121 0.000 1.038 154 T CA 1.329 63.316 62.100 -0.188 0.000 1.144 154 T CB -0.490 68.188 68.868 -0.317 0.000 0.866 154 T HN 0.426 nan 8.240 nan 0.000 0.434 155 A N 1.377 124.129 122.820 -0.114 0.000 1.883 155 A HA -0.017 4.305 4.320 0.003 0.000 0.217 155 A C 2.291 179.835 177.584 -0.067 0.000 1.186 155 A CA 1.291 53.283 52.037 -0.076 0.000 0.624 155 A CB -0.937 18.029 19.000 -0.056 0.000 0.822 155 A HN 0.482 nan 8.150 nan 0.000 0.444 156 L N -1.353 119.820 121.223 -0.083 0.000 2.191 156 L HA -0.147 4.194 4.340 0.003 0.000 0.212 156 L C 2.788 179.644 176.870 -0.024 0.000 1.103 156 L CA 1.597 56.401 54.840 -0.060 0.000 0.769 156 L CB -0.383 41.592 42.059 -0.140 0.000 0.908 156 L HN 0.492 nan 8.230 nan 0.000 0.438 157 R N 0.283 120.762 120.500 -0.036 0.000 2.090 157 R HA -0.061 4.280 4.340 0.003 0.000 0.219 157 R C 1.715 178.010 176.300 -0.008 0.000 1.100 157 R CA 0.873 56.970 56.100 -0.004 0.000 0.991 157 R CB 0.211 30.506 30.300 -0.009 0.000 0.893 157 R HN 0.351 nan 8.270 nan 0.000 0.443 158 E N 0.475 120.652 120.200 -0.039 0.000 2.472 158 E HA 0.031 4.382 4.350 0.003 0.000 0.196 158 E C -0.504 176.044 176.600 -0.087 0.000 1.033 158 E CA -0.113 56.252 56.400 -0.059 0.000 0.886 158 E CB 0.608 30.266 29.700 -0.071 0.000 0.944 158 E HN 0.053 nan 8.360 nan 0.000 0.492 159 K N 1.084 121.444 120.400 -0.068 0.000 3.419 159 K HA -0.173 4.149 4.320 0.003 0.000 0.272 159 K C -0.679 175.839 176.600 -0.136 0.000 0.973 159 K CA 0.788 57.032 56.287 -0.072 0.000 0.749 159 K CB -1.321 31.146 32.500 -0.055 0.000 1.403 159 K HN 0.043 nan 8.250 nan 0.000 0.456 160 K N -0.219 120.098 120.400 -0.138 0.000 2.512 160 K HA 0.493 4.815 4.320 0.003 0.000 0.263 160 K C -2.608 173.956 176.600 -0.061 0.000 0.966 160 K CA -1.917 54.250 56.287 -0.199 0.000 0.851 160 K CB 2.080 34.370 32.500 -0.350 0.000 1.395 160 K HN -0.154 nan 8.250 nan 0.000 0.440 161 P HA 0.170 nan 4.420 nan 0.000 0.274 161 P C -0.806 176.537 177.300 0.071 0.000 1.237 161 P CA -0.446 62.684 63.100 0.051 0.000 0.793 161 P CB 0.852 32.592 31.700 0.067 0.000 0.977 162 V N -0.931 119.021 119.914 0.064 0.000 3.160 162 V HA 0.649 4.771 4.120 0.003 0.000 0.310 162 V C -1.467 174.708 176.094 0.135 0.000 1.181 162 V CA -1.137 61.209 62.300 0.075 0.000 1.047 162 V CB 2.074 33.907 31.823 0.017 0.000 1.068 162 V HN 0.572 nan 8.190 nan 0.000 0.441 163 Y N 1.195 121.495 120.300 0.001 0.000 2.406 163 Y HA 0.841 5.403 4.550 0.022 0.000 0.340 163 Y C -1.427 174.484 175.900 0.018 0.000 0.975 163 Y CA -0.899 57.214 58.100 0.021 0.000 1.056 163 Y CB 1.882 40.347 38.460 0.009 0.000 1.210 163 Y HN 0.820 nan 8.280 nan 0.000 0.448 164 L N 6.081 126.940 121.223 -0.607 0.000 2.401 164 L HA 0.519 4.861 4.340 0.003 0.000 0.266 164 L C -1.292 175.097 176.870 -0.802 0.000 0.991 164 L CA -0.874 53.636 54.840 -0.551 0.000 0.818 164 L CB 2.464 44.375 42.059 -0.246 0.000 1.321 164 L HN 0.744 nan 8.230 nan 0.000 0.413 165 E N 3.385 123.255 120.200 -0.550 0.000 2.238 165 E HA 0.708 5.059 4.350 0.003 0.000 0.267 165 E C -1.330 175.153 176.600 -0.195 0.000 0.887 165 E CA -0.776 55.447 56.400 -0.294 0.000 0.769 165 E CB 2.745 32.408 29.700 -0.062 0.000 1.187 165 E HN 0.431 nan 8.360 nan 0.000 0.416 166 I N 2.076 122.578 120.570 -0.113 0.000 2.439 166 I HA 0.374 4.545 4.170 0.003 0.000 0.285 166 I C -0.097 175.996 176.117 -0.039 0.000 1.021 166 I CA -1.166 60.079 61.300 -0.091 0.000 1.091 166 I CB 1.868 39.832 38.000 -0.060 0.000 1.242 166 I HN 0.782 nan 8.210 nan 0.000 0.439 167 A N 4.626 127.432 122.820 -0.023 0.000 2.566 167 A HA -0.028 4.293 4.320 0.003 0.000 0.245 167 A C 1.490 179.096 177.584 0.035 0.000 1.056 167 A CA 0.054 52.112 52.037 0.036 0.000 0.757 167 A CB -0.103 18.969 19.000 0.121 0.000 0.979 167 A HN 1.118 nan 8.150 nan 0.000 0.508 168 C N 2.161 121.490 119.300 0.049 0.000 2.410 168 C HA -0.106 4.356 4.460 0.003 0.000 0.281 168 C C 1.801 176.835 174.990 0.072 0.000 1.318 168 C CA 0.870 59.945 59.018 0.094 0.000 1.776 168 C CB -1.331 26.527 27.740 0.195 0.000 1.942 168 C HN 0.909 nan 8.230 nan 0.000 0.508 169 N N 2.410 121.147 118.700 0.060 0.000 2.398 169 N HA 0.013 4.754 4.740 0.003 0.000 0.188 169 N C 1.113 176.646 175.510 0.039 0.000 1.122 169 N CA 0.960 54.039 53.050 0.048 0.000 0.866 169 N CB -0.634 37.880 38.487 0.045 0.000 0.970 169 N HN 0.868 nan 8.380 nan 0.000 0.462 170 I N -5.033 115.559 120.570 0.037 0.000 4.154 170 I HA 0.498 4.670 4.170 0.003 0.000 0.334 170 I C 1.598 177.727 176.117 0.021 0.000 1.371 170 I CA -0.447 60.869 61.300 0.026 0.000 1.110 170 I CB 0.332 38.346 38.000 0.022 0.000 1.085 170 I HN -0.070 nan 8.210 nan 0.000 0.398 171 A N 1.296 124.132 122.820 0.027 0.000 1.940 171 A HA -0.106 4.216 4.320 0.003 0.000 0.219 171 A C 2.231 179.834 177.584 0.031 0.000 1.176 171 A CA 2.180 54.234 52.037 0.028 0.000 0.631 171 A CB -0.593 18.429 19.000 0.036 0.000 0.814 171 A HN 0.491 nan 8.150 nan 0.000 0.446 172 S N -0.556 115.161 115.700 0.029 0.000 2.577 172 S HA 0.316 4.787 4.470 0.003 0.000 0.219 172 S C 0.507 175.123 174.600 0.026 0.000 0.962 172 S CA -0.260 57.956 58.200 0.027 0.000 0.921 172 S CB -0.172 63.041 63.200 0.022 0.000 0.789 172 S HN 0.481 nan 8.310 nan 0.000 0.497 173 M N 3.464 123.079 119.600 0.026 0.000 2.235 173 M HA 0.263 4.744 4.480 0.003 0.000 0.351 173 M C -2.433 173.885 176.300 0.030 0.000 1.178 173 M CA -1.971 53.342 55.300 0.023 0.000 1.143 173 M CB 0.200 32.810 32.600 0.017 0.000 1.530 173 M HN -0.139 nan 8.290 nan 0.000 0.461 174 P HA 0.132 nan 4.420 nan 0.000 0.269 174 P C -0.882 176.440 177.300 0.037 0.000 1.209 174 P CA -0.301 62.826 63.100 0.046 0.000 0.776 174 P CB 0.478 32.200 31.700 0.037 0.000 0.876 175 C N -0.553 118.783 119.300 0.060 0.000 3.336 175 C HA 0.840 5.301 4.460 0.003 0.000 0.339 175 C C 0.264 175.293 174.990 0.066 0.000 1.468 175 C CA -0.979 58.050 59.018 0.019 0.000 1.287 175 C CB 1.089 28.793 27.740 -0.060 0.000 1.682 175 C HN 0.703 nan 8.230 nan 0.000 0.451 176 A N 0.701 123.534 122.820 0.021 0.000 2.492 176 A HA 0.564 4.885 4.320 0.003 0.000 0.236 176 A C 0.611 178.288 177.584 0.154 0.000 1.078 176 A CA 0.571 52.647 52.037 0.065 0.000 0.773 176 A CB -0.464 18.552 19.000 0.027 0.000 1.023 176 A HN 2.442 nan 8.150 nan 0.000 0.504 177 A N 1.887 124.762 122.820 0.092 0.000 2.293 177 A HA 0.695 5.016 4.320 0.003 0.000 0.302 177 A C -2.176 175.299 177.584 -0.183 0.000 1.119 177 A CA -1.575 50.372 52.037 -0.151 0.000 0.823 177 A CB -0.109 18.846 19.000 -0.074 0.000 1.097 177 A HN 0.716 nan 8.150 nan 0.000 0.491 178 P HA 0.300 nan 4.420 nan 0.000 0.275 178 P C 0.352 177.474 177.300 -0.297 0.000 1.228 178 P CA 0.169 62.916 63.100 -0.588 0.000 0.786 178 P CB 1.078 32.169 31.700 -1.015 0.000 0.927 179 G N 2.559 111.261 108.800 -0.163 0.000 2.509 179 G HA2 0.438 4.400 3.960 0.003 0.000 0.269 179 G HA3 0.438 4.400 3.960 0.003 0.000 0.269 179 G C -2.458 172.389 174.900 -0.088 0.000 1.416 179 G CA -1.351 43.693 45.100 -0.092 0.000 1.052 179 G HN 0.340 nan 8.290 nan 0.000 0.542 180 P HA 0.210 nan 4.420 nan 0.000 0.266 180 P C 0.612 177.908 177.300 -0.007 0.000 1.195 180 P CA 0.445 63.533 63.100 -0.020 0.000 0.768 180 P CB 1.045 32.745 31.700 -0.001 0.000 0.838 181 A N 2.945 125.778 122.820 0.022 0.000 1.933 181 A HA -0.192 4.130 4.320 0.003 0.000 0.218 181 A C 2.160 179.847 177.584 0.171 0.000 1.175 181 A CA 2.135 54.221 52.037 0.081 0.000 0.628 181 A CB -1.709 17.377 19.000 0.144 0.000 0.814 181 A HN 0.619 nan 8.150 nan 0.000 0.444 182 S N 0.432 116.224 115.700 0.154 0.000 2.420 182 S HA -0.125 4.347 4.470 0.003 0.000 0.237 182 S C 1.966 176.658 174.600 0.154 0.000 1.023 182 S CA 1.450 59.760 58.200 0.183 0.000 0.991 182 S CB -0.768 62.479 63.200 0.079 0.000 0.792 182 S HN 0.990 nan 8.310 nan 0.000 0.488 183 A N 1.801 124.663 122.820 0.070 0.000 2.019 183 A HA 0.160 4.482 4.320 0.003 0.000 0.219 183 A C 2.244 179.822 177.584 -0.011 0.000 1.164 183 A CA 1.257 53.311 52.037 0.028 0.000 0.644 183 A CB -0.731 18.272 19.000 0.004 0.000 0.805 183 A HN 0.571 nan 8.150 nan 0.000 0.449 184 L N -2.326 118.851 121.223 -0.076 0.000 2.156 184 L HA -0.071 4.270 4.340 0.003 0.000 0.208 184 L C 1.850 178.506 176.870 -0.357 0.000 1.095 184 L CA 0.947 55.622 54.840 -0.274 0.000 0.770 184 L CB -0.371 41.401 42.059 -0.477 0.000 0.914 184 L HN 0.410 nan 8.230 nan 0.000 0.439 185 F N -1.122 118.816 119.950 -0.020 0.000 2.776 185 F HA 0.092 4.621 4.527 0.004 0.000 0.300 185 F C 1.073 176.861 175.800 -0.019 0.000 1.116 185 F CA -0.652 57.334 58.000 -0.022 0.000 1.375 185 F CB -0.444 38.539 39.000 -0.029 0.000 1.109 185 F HN -0.004 nan 8.300 nan 0.000 0.585 186 N N 1.980 120.755 118.700 0.124 0.000 2.417 186 N HA -0.055 4.687 4.740 0.003 0.000 0.272 186 N C -0.867 174.678 175.510 0.059 0.000 1.304 186 N CA 0.456 53.553 53.050 0.077 0.000 0.906 186 N CB -0.066 38.451 38.487 0.051 0.000 1.135 186 N HN 0.051 nan 8.380 nan 0.000 0.483 187 D N 1.032 121.468 120.400 0.060 0.000 2.423 187 D HA 0.196 4.838 4.640 0.003 0.000 0.235 187 D C -0.715 175.635 176.300 0.083 0.000 1.011 187 D CA -0.645 53.398 54.000 0.071 0.000 0.963 187 D CB 1.031 41.880 40.800 0.081 0.000 1.349 187 D HN 0.613 nan 8.370 nan 0.000 0.508 188 E N 0.303 120.576 120.200 0.123 0.000 2.418 188 E HA 0.445 4.796 4.350 0.003 0.000 0.261 188 E C -0.672 176.068 176.600 0.234 0.000 1.070 188 E CA -0.737 55.746 56.400 0.138 0.000 0.931 188 E CB 0.741 30.507 29.700 0.111 0.000 0.954 188 E HN 0.326 nan 8.360 nan 0.000 0.439 189 A N 2.627 125.544 122.820 0.163 0.000 2.264 189 A HA 0.352 4.673 4.320 0.003 0.000 0.304 189 A C -0.104 177.616 177.584 0.227 0.000 1.100 189 A CA -0.776 51.366 52.037 0.175 0.000 0.839 189 A CB 0.970 20.016 19.000 0.078 0.000 1.121 189 A HN 0.624 nan 8.150 nan 0.000 0.496 190 S N 0.705 116.575 115.700 0.285 0.000 2.549 190 S HA 0.101 4.573 4.470 0.003 0.000 0.286 190 S C 0.015 174.663 174.600 0.079 0.000 1.314 190 S CA 0.067 58.365 58.200 0.163 0.000 1.062 190 S CB 0.203 63.501 63.200 0.163 0.000 0.865 190 S HN 0.728 nan 8.310 nan 0.000 0.498 191 D N 1.580 122.006 120.400 0.042 0.000 2.382 191 D HA 0.044 4.686 4.640 0.003 0.000 0.259 191 D C 1.090 177.409 176.300 0.032 0.000 1.224 191 D CA 0.018 54.039 54.000 0.035 0.000 0.894 191 D CB 0.640 41.458 40.800 0.029 0.000 1.127 191 D HN 0.527 nan 8.370 nan 0.000 0.487 192 E N 3.775 123.992 120.200 0.029 0.000 2.070 192 E HA -0.245 4.107 4.350 0.003 0.000 0.197 192 E C 1.761 178.370 176.600 0.014 0.000 1.004 192 E CA 1.951 58.363 56.400 0.021 0.000 0.805 192 E CB -0.326 29.384 29.700 0.018 0.000 0.744 192 E HN 0.578 nan 8.360 nan 0.000 0.451 193 A N -0.390 122.442 122.820 0.020 0.000 1.933 193 A HA -0.142 4.180 4.320 0.003 0.000 0.218 193 A C 2.403 179.999 177.584 0.019 0.000 1.175 193 A CA 1.913 53.962 52.037 0.021 0.000 0.628 193 A CB -0.544 18.475 19.000 0.032 0.000 0.814 193 A HN 0.298 nan 8.150 nan 0.000 0.444 194 S N -0.537 115.182 115.700 0.031 0.000 2.377 194 S HA -0.067 4.404 4.470 0.003 0.000 0.223 194 S C 1.830 176.384 174.600 -0.077 0.000 1.030 194 S CA 1.100 59.324 58.200 0.040 0.000 0.970 194 S CB -0.406 62.853 63.200 0.098 0.000 0.830 194 S HN 0.495 nan 8.310 nan 0.000 0.473 195 L N 3.015 124.218 121.223 -0.034 0.000 2.042 195 L HA -0.103 4.239 4.340 0.003 0.000 0.210 195 L C 1.606 178.434 176.870 -0.069 0.000 1.076 195 L CA 1.789 56.610 54.840 -0.031 0.000 0.749 195 L CB -0.928 41.140 42.059 0.016 0.000 0.893 195 L HN 0.117 nan 8.230 nan 0.000 0.432 196 N N 0.097 118.760 118.700 -0.062 0.000 2.142 196 N HA -0.090 4.651 4.740 0.003 0.000 0.186 196 N C 1.804 177.247 175.510 -0.113 0.000 1.023 196 N CA 1.576 54.588 53.050 -0.063 0.000 0.852 196 N CB -0.478 37.990 38.487 -0.031 0.000 0.998 196 N HN 0.553 nan 8.380 nan 0.000 0.424 197 A N 0.803 123.521 122.820 -0.170 0.000 1.929 197 A HA 0.161 4.482 4.320 0.003 0.000 0.216 197 A C 2.336 179.575 177.584 -0.574 0.000 1.176 197 A CA 1.563 53.459 52.037 -0.235 0.000 0.628 197 A CB -0.765 18.179 19.000 -0.093 0.000 0.816 197 A HN 0.278 nan 8.150 nan 0.000 0.444 198 A N -0.334 121.911 122.820 -0.958 0.000 1.908 198 A HA -0.068 4.254 4.320 0.003 0.000 0.218 198 A C 2.227 179.678 177.584 -0.221 0.000 1.181 198 A CA 1.999 53.426 52.037 -1.017 0.000 0.627 198 A CB -0.974 17.625 19.000 -0.669 0.000 0.818 198 A HN 0.400 nan 8.150 nan 0.000 0.445 199 V N -0.203 119.653 119.914 -0.096 0.000 2.358 199 V HA -0.207 3.915 4.120 0.003 0.000 0.246 199 V C 2.605 178.680 176.094 -0.031 0.000 1.047 199 V CA 2.338 64.613 62.300 -0.042 0.000 1.035 199 V CB -0.702 31.069 31.823 -0.087 0.000 0.658 199 V HN 0.666 nan 8.190 nan 0.000 0.452 200 E N 0.427 120.596 120.200 -0.053 0.000 2.077 200 E HA -0.201 4.150 4.350 0.003 0.000 0.193 200 E C 2.216 178.837 176.600 0.034 0.000 0.989 200 E CA 1.322 57.717 56.400 -0.009 0.000 0.800 200 E CB -0.224 29.469 29.700 -0.012 0.000 0.746 200 E HN 0.514 nan 8.360 nan 0.000 0.452 201 E N -0.395 119.821 120.200 0.028 0.000 2.150 201 E HA -0.110 4.242 4.350 0.003 0.000 0.193 201 E C 2.079 178.775 176.600 0.161 0.000 0.985 201 E CA 1.401 57.870 56.400 0.115 0.000 0.814 201 E CB -0.353 29.459 29.700 0.186 0.000 0.752 201 E HN 0.316 nan 8.360 nan 0.000 0.466 202 T N 2.019 116.656 114.554 0.138 0.000 2.674 202 T HA -0.089 4.263 4.350 0.003 0.000 0.265 202 T C 2.175 176.997 174.700 0.203 0.000 1.039 202 T CA 0.833 63.054 62.100 0.202 0.000 1.150 202 T CB -0.278 68.709 68.868 0.199 0.000 0.864 202 T HN 0.097 nan 8.240 nan 0.000 0.427 203 L N 0.545 121.843 121.223 0.124 0.000 2.042 203 L HA -0.152 4.190 4.340 0.003 0.000 0.210 203 L C 2.760 179.693 176.870 0.105 0.000 1.076 203 L CA 1.473 56.371 54.840 0.097 0.000 0.749 203 L CB -0.553 41.540 42.059 0.056 0.000 0.893 203 L HN 0.213 nan 8.230 nan 0.000 0.432 204 K N -0.466 120.006 120.400 0.119 0.000 2.032 204 K HA -0.238 4.083 4.320 0.003 0.000 0.209 204 K C 2.124 178.816 176.600 0.154 0.000 1.048 204 K CA 1.848 58.208 56.287 0.121 0.000 0.927 204 K CB -0.258 32.322 32.500 0.134 0.000 0.712 204 K HN 0.104 nan 8.250 nan 0.000 0.441 205 F N 1.646 121.630 119.950 0.057 0.000 2.186 205 F HA -0.084 4.445 4.527 0.003 0.000 0.299 205 F C 1.794 177.624 175.800 0.050 0.000 1.090 205 F CA 1.095 59.129 58.000 0.057 0.000 1.307 205 F CB 0.016 39.060 39.000 0.073 0.000 1.019 205 F HN -0.006 nan 8.300 nan 0.000 0.489 206 I N -2.369 118.237 120.570 0.060 0.000 3.860 206 I HA 0.319 4.491 4.170 0.003 0.000 0.319 206 I C 2.005 178.098 176.117 -0.041 0.000 1.279 206 I CA 0.783 62.064 61.300 -0.031 0.000 1.220 206 I CB -0.838 37.216 38.000 0.090 0.000 1.027 206 I HN 0.004 nan 8.210 nan 0.000 0.428 207 A N 2.311 125.122 122.820 -0.015 0.000 1.940 207 A HA -0.132 4.190 4.320 0.003 0.000 0.219 207 A C 1.470 179.034 177.584 -0.034 0.000 1.176 207 A CA 1.721 53.752 52.037 -0.010 0.000 0.631 207 A CB -0.559 18.446 19.000 0.008 0.000 0.814 207 A HN 0.606 nan 8.150 nan 0.000 0.446 208 N N 0.085 118.744 118.700 -0.067 0.000 2.401 208 N HA 0.141 4.883 4.740 0.003 0.000 0.264 208 N C -0.837 174.610 175.510 -0.105 0.000 1.238 208 N CA 0.025 53.033 53.050 -0.070 0.000 0.889 208 N CB 0.685 39.136 38.487 -0.061 0.000 1.196 208 N HN 0.261 nan 8.380 nan 0.000 0.511 209 R N 0.640 121.070 120.500 -0.116 0.000 2.521 209 R HA 0.160 4.502 4.340 0.003 0.000 0.295 209 R C 0.212 176.468 176.300 -0.074 0.000 1.183 209 R CA -0.482 55.539 56.100 -0.132 0.000 0.957 209 R CB 1.566 31.721 30.300 -0.241 0.000 1.171 209 R HN -0.014 nan 8.270 nan 0.000 0.494 210 D N 2.350 122.720 120.400 -0.050 0.000 2.085 210 D HA -0.076 4.566 4.640 0.003 0.000 0.199 210 D C -0.232 176.059 176.300 -0.016 0.000 0.981 210 D CA 1.266 55.252 54.000 -0.024 0.000 0.834 210 D CB 0.460 41.254 40.800 -0.011 0.000 0.992 210 D HN 0.222 nan 8.370 nan 0.000 0.457 211 K N 0.517 120.904 120.400 -0.022 0.000 2.079 211 K HA 0.186 4.507 4.320 0.003 0.000 0.255 211 K C -0.893 175.703 176.600 -0.007 0.000 1.114 211 K CA -0.172 56.107 56.287 -0.013 0.000 1.056 211 K CB 0.850 33.321 32.500 -0.047 0.000 1.176 211 K HN -0.017 nan 8.250 nan 0.000 0.353 212 V N 2.425 122.343 119.914 0.007 0.000 2.370 212 V HA 0.451 4.572 4.120 0.003 0.000 0.283 212 V C -0.012 176.097 176.094 0.025 0.000 1.023 212 V CA -0.857 61.462 62.300 0.031 0.000 0.857 212 V CB 1.372 33.221 31.823 0.043 0.000 0.985 212 V HN 0.708 nan 8.190 nan 0.000 0.443 213 A N 4.829 127.675 122.820 0.042 0.000 2.342 213 A HA 0.850 5.172 4.320 0.003 0.000 0.323 213 A C -0.749 176.864 177.584 0.048 0.000 1.125 213 A CA -0.564 51.485 52.037 0.020 0.000 0.785 213 A CB 1.626 20.634 19.000 0.014 0.000 1.221 213 A HN 0.614 nan 8.150 nan 0.000 0.463 214 V N 2.784 122.705 119.914 0.012 0.000 2.394 214 V HA 0.399 4.521 4.120 0.003 0.000 0.282 214 V C -0.557 175.527 176.094 -0.017 0.000 1.031 214 V CA -0.397 61.932 62.300 0.048 0.000 0.881 214 V CB 1.178 33.036 31.823 0.058 0.000 0.982 214 V HN 0.751 nan 8.190 nan 0.000 0.451 215 L N 6.623 127.861 121.223 0.025 0.000 2.298 215 L HA 0.581 4.922 4.340 0.003 0.000 0.284 215 L C -0.344 176.518 176.870 -0.013 0.000 1.013 215 L CA 0.052 54.891 54.840 -0.001 0.000 0.824 215 L CB 1.671 43.764 42.059 0.055 0.000 1.221 215 L HN 0.440 nan 8.230 nan 0.000 0.418 216 V N 5.237 125.123 119.914 -0.047 0.000 2.461 216 V HA 0.661 4.783 4.120 0.003 0.000 0.275 216 V C 0.891 176.951 176.094 -0.057 0.000 1.047 216 V CA -0.068 62.226 62.300 -0.010 0.000 0.955 216 V CB 0.884 32.724 31.823 0.029 0.000 0.988 216 V HN 0.901 nan 8.190 nan 0.000 0.471 217 G N 2.469 111.246 108.800 -0.038 0.000 2.461 217 G HA2 0.432 4.393 3.960 0.003 0.000 0.329 217 G HA3 0.432 4.393 3.960 0.003 0.000 0.329 217 G C 0.843 175.718 174.900 -0.042 0.000 1.170 217 G CA 0.150 45.181 45.100 -0.116 0.000 0.935 217 G HN 0.810 nan 8.290 nan 0.000 0.492 218 S N -0.730 114.890 115.700 -0.133 0.000 2.603 218 S HA -0.002 4.470 4.470 0.003 0.000 0.229 218 S C 1.416 176.113 174.600 0.161 0.000 0.972 218 S CA 0.610 58.765 58.200 -0.075 0.000 0.935 218 S CB 0.040 63.120 63.200 -0.200 0.000 0.769 218 S HN 0.539 nan 8.310 nan 0.000 0.536 219 K N -0.012 120.443 120.400 0.091 0.000 2.374 219 K HA 0.319 4.641 4.320 0.003 0.000 0.196 219 K C 1.326 177.978 176.600 0.086 0.000 1.023 219 K CA -0.158 56.176 56.287 0.078 0.000 1.103 219 K CB -0.050 32.458 32.500 0.012 0.000 0.848 219 K HN 0.207 nan 8.250 nan 0.000 0.528 220 L N 1.677 122.992 121.223 0.153 0.000 2.042 220 L HA -0.183 4.158 4.340 0.003 0.000 0.210 220 L C 2.354 179.208 176.870 -0.027 0.000 1.076 220 L CA 1.764 56.662 54.840 0.096 0.000 0.749 220 L CB -0.275 41.895 42.059 0.184 0.000 0.893 220 L HN 0.084 nan 8.230 nan 0.000 0.432 221 R N -0.816 119.580 120.500 -0.173 0.000 2.075 221 R HA -0.139 4.203 4.340 0.003 0.000 0.232 221 R C 2.181 178.400 176.300 -0.136 0.000 1.126 221 R CA 1.320 57.234 56.100 -0.309 0.000 0.963 221 R CB -0.394 29.526 30.300 -0.633 0.000 0.858 221 R HN 0.437 nan 8.270 nan 0.000 0.435 222 A N 0.689 123.470 122.820 -0.066 0.000 1.940 222 A HA -0.105 4.217 4.320 0.003 0.000 0.219 222 A C 2.222 179.795 177.584 -0.017 0.000 1.176 222 A CA 1.707 53.725 52.037 -0.031 0.000 0.631 222 A CB -0.680 18.311 19.000 -0.016 0.000 0.814 222 A HN 0.538 nan 8.150 nan 0.000 0.446 223 A N -1.363 121.453 122.820 -0.008 0.000 2.235 223 A HA 0.399 4.721 4.320 0.003 0.000 0.208 223 A C 1.757 179.344 177.584 0.004 0.000 1.172 223 A CA 1.100 53.146 52.037 0.016 0.000 0.786 223 A CB -1.184 17.833 19.000 0.029 0.000 0.804 223 A HN 1.877 nan 8.150 nan 0.000 0.479 224 G N -1.495 107.286 108.800 -0.032 0.000 2.356 224 G HA2 -0.034 3.928 3.960 0.003 0.000 0.296 224 G HA3 -0.034 3.928 3.960 0.003 0.000 0.296 224 G C 0.625 175.505 174.900 -0.033 0.000 1.022 224 G CA 0.470 45.541 45.100 -0.048 0.000 0.961 224 G HN 1.564 nan 8.290 nan 0.000 0.510 225 A N -1.131 121.678 122.820 -0.018 0.000 2.564 225 A HA 0.584 4.906 4.320 0.003 0.000 0.279 225 A C 1.462 179.061 177.584 0.026 0.000 1.232 225 A CA 0.994 53.038 52.037 0.013 0.000 0.950 225 A CB 0.192 19.217 19.000 0.042 0.000 1.138 225 A HN 0.506 nan 8.150 nan 0.000 0.526 226 E N 0.596 120.789 120.200 -0.012 0.000 2.038 226 E HA -0.230 4.121 4.350 0.003 0.000 0.195 226 E C 1.504 178.106 176.600 0.002 0.000 1.000 226 E CA 1.698 58.099 56.400 0.000 0.000 0.803 226 E CB -0.071 29.581 29.700 -0.079 0.000 0.750 226 E HN 0.720 nan 8.360 nan 0.000 0.448 227 E N 0.316 120.499 120.200 -0.027 0.000 2.077 227 E HA -0.183 4.168 4.350 0.003 0.000 0.193 227 E C 2.091 178.698 176.600 0.013 0.000 0.989 227 E CA 0.895 57.277 56.400 -0.030 0.000 0.800 227 E CB -0.130 29.546 29.700 -0.040 0.000 0.746 227 E HN 0.231 nan 8.360 nan 0.000 0.452 228 A N 1.231 124.071 122.820 0.033 0.000 2.015 228 A HA -0.040 4.281 4.320 0.003 0.000 0.219 228 A C 2.294 179.960 177.584 0.137 0.000 1.163 228 A CA 1.399 53.474 52.037 0.063 0.000 0.646 228 A CB -0.355 18.670 19.000 0.043 0.000 0.806 228 A HN 0.278 nan 8.150 nan 0.000 0.448 229 A N -0.694 122.224 122.820 0.164 0.000 2.014 229 A HA 0.140 4.462 4.320 0.003 0.000 0.218 229 A C 2.102 179.928 177.584 0.404 0.000 1.163 229 A CA 1.485 53.703 52.037 0.301 0.000 0.652 229 A CB -0.474 18.717 19.000 0.319 0.000 0.808 229 A HN 0.318 nan 8.150 nan 0.000 0.449 230 V N 0.034 120.067 119.914 0.198 0.000 2.346 230 V HA -0.196 3.926 4.120 0.003 0.000 0.244 230 V C 2.324 178.493 176.094 0.125 0.000 1.037 230 V CA 2.011 64.366 62.300 0.092 0.000 1.029 230 V CB -0.629 31.111 31.823 -0.138 0.000 0.663 230 V HN 0.499 nan 8.190 nan 0.000 0.454 231 K N -0.378 120.081 120.400 0.098 0.000 2.074 231 K HA -0.249 4.072 4.320 0.003 0.000 0.209 231 K C 2.090 178.761 176.600 0.118 0.000 1.048 231 K CA 2.204 58.542 56.287 0.086 0.000 0.926 231 K CB -0.382 32.160 32.500 0.070 0.000 0.713 231 K HN 0.477 nan 8.250 nan 0.000 0.444 232 F N 1.290 121.259 119.950 0.031 0.000 2.128 232 F HA -0.048 4.480 4.527 0.003 0.000 0.295 232 F C 2.184 177.989 175.800 0.007 0.000 1.100 232 F CA 1.107 59.110 58.000 0.005 0.000 1.260 232 F CB -0.423 38.576 39.000 -0.001 0.000 1.009 232 F HN -0.053 nan 8.300 nan 0.000 0.476 233 A N 0.246 123.016 122.820 -0.083 0.000 1.908 233 A HA -0.199 4.123 4.320 0.003 0.000 0.218 233 A C 1.931 179.306 177.584 -0.348 0.000 1.181 233 A CA 2.074 53.979 52.037 -0.220 0.000 0.627 233 A CB -1.065 18.083 19.000 0.247 0.000 0.818 233 A HN 0.460 nan 8.150 nan 0.000 0.445 234 D N -0.155 120.192 120.400 -0.089 0.000 2.219 234 D HA 0.028 4.669 4.640 0.003 0.000 0.205 234 D C 2.101 178.337 176.300 -0.108 0.000 0.970 234 D CA 1.312 55.306 54.000 -0.010 0.000 0.851 234 D CB -0.281 40.586 40.800 0.112 0.000 0.943 234 D HN 0.448 nan 8.370 nan 0.000 0.488 235 A N 0.426 123.146 122.820 -0.166 0.000 1.930 235 A HA -0.043 4.279 4.320 0.003 0.000 0.215 235 A C 2.071 179.508 177.584 -0.246 0.000 1.176 235 A CA 0.554 52.499 52.037 -0.153 0.000 0.632 235 A CB -0.436 18.503 19.000 -0.102 0.000 0.819 235 A HN 0.217 nan 8.150 nan 0.000 0.445 236 L N -0.510 120.438 121.223 -0.458 0.000 2.109 236 L HA 0.177 4.519 4.340 0.003 0.000 0.207 236 L C 1.750 178.416 176.870 -0.340 0.000 1.086 236 L CA 1.972 56.532 54.840 -0.467 0.000 0.760 236 L CB -0.679 40.909 42.059 -0.785 0.000 0.910 236 L HN 0.713 nan 8.230 nan 0.000 0.437 237 G N -1.312 107.207 108.800 -0.469 0.000 2.166 237 G HA2 -0.267 3.695 3.960 0.003 0.000 0.260 237 G HA3 -0.267 3.695 3.960 0.003 0.000 0.260 237 G C 0.722 175.466 174.900 -0.260 0.000 0.986 237 G CA 0.375 45.248 45.100 -0.380 0.000 0.683 237 G HN 0.875 nan 8.290 nan 0.000 0.527 238 G N -0.579 108.028 108.800 -0.323 0.000 2.547 238 G HA2 0.746 4.708 3.960 0.003 0.000 0.291 238 G HA3 0.746 4.708 3.960 0.003 0.000 0.291 238 G C 0.496 175.328 174.900 -0.114 0.000 1.211 238 G CA 0.302 45.308 45.100 -0.157 0.000 0.950 238 G HN 1.495 nan 8.290 nan 0.000 0.504 239 A N -0.856 121.931 122.820 -0.055 0.000 2.425 239 A HA 0.527 4.849 4.320 0.003 0.000 0.249 239 A C -0.174 177.319 177.584 -0.152 0.000 1.084 239 A CA -0.146 51.835 52.037 -0.093 0.000 0.781 239 A CB 0.568 19.498 19.000 -0.118 0.000 1.019 239 A HN 0.865 nan 8.150 nan 0.000 0.490 240 V N 1.602 121.390 119.914 -0.209 0.000 2.487 240 V HA 0.696 4.818 4.120 0.003 0.000 0.298 240 V C 0.343 176.236 176.094 -0.335 0.000 1.028 240 V CA -0.043 62.071 62.300 -0.310 0.000 0.860 240 V CB 1.145 32.619 31.823 -0.583 0.000 0.991 240 V HN 1.274 nan 8.190 nan 0.000 0.427 241 A N 3.168 125.826 122.820 -0.270 0.000 2.413 241 A HA 0.962 5.283 4.320 0.003 0.000 0.307 241 A C -0.075 177.447 177.584 -0.104 0.000 1.087 241 A CA -0.533 51.358 52.037 -0.243 0.000 0.750 241 A CB 1.979 20.839 19.000 -0.233 0.000 1.296 241 A HN 0.902 nan 8.150 nan 0.000 0.423 242 T N -0.128 114.415 114.554 -0.018 0.000 2.823 242 T HA 0.643 4.994 4.350 0.003 0.000 0.279 242 T C 0.302 174.915 174.700 -0.146 0.000 0.998 242 T CA -0.564 61.507 62.100 -0.049 0.000 0.994 242 T CB 0.609 69.482 68.868 0.008 0.000 0.960 242 T HN 0.566 nan 8.240 nan 0.000 0.448 243 M N 1.990 121.465 119.600 -0.209 0.000 2.184 243 M HA 0.326 4.808 4.480 0.003 0.000 0.296 243 M C 2.024 178.043 176.300 -0.469 0.000 1.165 243 M CA -0.336 54.778 55.300 -0.309 0.000 1.175 243 M CB 0.148 32.540 32.600 -0.348 0.000 1.392 243 M HN 0.930 nan 8.290 nan 0.000 0.457 244 A N 1.078 123.435 122.820 -0.771 0.000 1.892 244 A HA -0.132 4.189 4.320 0.003 0.000 0.218 244 A C 2.099 179.124 177.584 -0.931 0.000 1.188 244 A CA 2.294 53.651 52.037 -1.134 0.000 0.631 244 A CB -1.200 16.306 19.000 -2.490 0.000 0.822 244 A HN 0.941 nan 8.150 nan 0.000 0.447 245 A N -1.123 121.173 122.820 -0.873 0.000 2.209 245 A HA 0.430 4.752 4.320 0.003 0.000 0.212 245 A C 1.790 179.024 177.584 -0.585 0.000 1.158 245 A CA 1.264 52.887 52.037 -0.689 0.000 0.742 245 A CB -0.528 18.117 19.000 -0.591 0.000 0.790 245 A HN 1.101 nan 8.150 nan 0.000 0.472 246 A N -0.566 121.883 122.820 -0.618 0.000 2.507 246 A HA 0.304 4.625 4.320 0.003 0.000 0.270 246 A C 0.748 177.919 177.584 -0.689 0.000 1.318 246 A CA -0.301 51.212 52.037 -0.873 0.000 0.924 246 A CB -0.321 18.402 19.000 -0.461 0.000 1.061 246 A HN 0.349 nan 8.150 nan 0.000 0.516 247 K N 1.158 121.301 120.400 -0.429 0.000 2.447 247 K HA 0.203 4.525 4.320 0.003 0.000 0.281 247 K C 0.947 177.446 176.600 -0.167 0.000 1.031 247 K CA 0.959 57.118 56.287 -0.213 0.000 1.019 247 K CB 0.090 32.547 32.500 -0.072 0.000 0.918 247 K HN 0.889 nan 8.250 nan 0.000 0.476 248 S N 2.816 118.493 115.700 -0.039 0.000 2.659 248 S HA -0.133 4.339 4.470 0.003 0.000 0.264 248 S C 0.475 175.250 174.600 0.290 0.000 1.310 248 S CA 0.600 58.845 58.200 0.075 0.000 1.262 248 S CB -1.729 61.508 63.200 0.061 0.000 1.548 248 S HN 0.590 nan 8.310 nan 0.000 0.657 249 F N 1.164 121.093 119.950 -0.035 0.000 2.811 249 F HA 0.614 5.142 4.527 0.001 0.000 0.301 249 F C 0.725 176.567 175.800 0.070 0.000 1.151 249 F CA -0.562 57.440 58.000 0.004 0.000 1.412 249 F CB -0.285 38.722 39.000 0.012 0.000 1.113 249 F HN 0.502 nan 8.300 nan 0.000 0.579 250 F N 1.433 121.404 119.950 0.034 0.000 2.591 250 F HA 0.509 5.037 4.527 0.002 0.000 0.309 250 F C -2.578 173.094 175.800 -0.212 0.000 1.098 250 F CA -2.759 55.203 58.000 -0.064 0.000 0.937 250 F CB 1.736 40.712 39.000 -0.040 0.000 1.250 250 F HN -0.339 nan 8.300 nan 0.000 0.447 251 P HA 0.091 nan 4.420 nan 0.000 0.265 251 P C -0.424 176.714 177.300 -0.269 0.000 1.222 251 P CA 0.363 63.225 63.100 -0.396 0.000 0.767 251 P CB 0.789 32.213 31.700 -0.459 0.000 0.801 252 E N 1.983 121.999 120.200 -0.305 0.000 2.427 252 E HA -0.103 4.248 4.350 0.003 0.000 0.196 252 E C 0.910 177.541 176.600 0.053 0.000 1.028 252 E CA 0.696 56.916 56.400 -0.299 0.000 0.864 252 E CB 0.170 29.732 29.700 -0.229 0.000 0.813 252 E HN 0.627 nan 8.360 nan 0.000 0.514 253 E N 0.920 121.122 120.200 0.005 0.000 2.478 253 E HA -0.006 4.346 4.350 0.003 0.000 0.194 253 E C 0.517 177.145 176.600 0.048 0.000 1.045 253 E CA -0.272 56.152 56.400 0.040 0.000 0.868 253 E CB 0.147 29.849 29.700 0.004 0.000 0.885 253 E HN 0.090 nan 8.360 nan 0.000 0.505 254 N N 2.193 120.930 118.700 0.062 0.000 2.458 254 N HA -0.026 4.715 4.740 0.003 0.000 0.258 254 N C -1.563 174.022 175.510 0.124 0.000 1.219 254 N CA -1.043 52.065 53.050 0.096 0.000 0.902 254 N CB 1.096 39.693 38.487 0.185 0.000 1.076 254 N HN -0.103 nan 8.380 nan 0.000 0.455 255 P HA -0.099 nan 4.420 nan 0.000 0.225 255 P C 0.451 177.662 177.300 -0.149 0.000 1.148 255 P CA 1.317 64.336 63.100 -0.134 0.000 0.779 255 P CB 0.142 31.667 31.700 -0.292 0.000 0.780 256 H N -2.574 116.591 119.070 0.159 0.000 2.547 256 H HA 0.046 4.603 4.556 0.003 0.000 0.272 256 H C 0.506 175.863 175.328 0.048 0.000 0.971 256 H CA -0.225 55.880 56.048 0.094 0.000 1.245 256 H CB -0.627 29.188 29.762 0.089 0.000 1.440 256 H HN 0.150 nan 8.280 nan 0.000 0.540 257 Y N 2.947 123.326 120.300 0.131 0.000 2.632 257 Y HA -0.006 4.545 4.550 0.002 0.000 0.329 257 Y C 1.525 177.357 175.900 -0.113 0.000 1.174 257 Y CA -0.255 57.851 58.100 0.010 0.000 1.469 257 Y CB 0.272 38.836 38.460 0.174 0.000 1.242 257 Y HN 0.117 nan 8.280 nan 0.000 0.540 258 I N 2.554 122.586 120.570 -0.896 0.000 4.181 258 I HA 0.612 4.783 4.170 0.003 0.000 0.331 258 I C 0.857 176.452 176.117 -0.871 0.000 1.312 258 I CA 0.505 61.221 61.300 -0.973 0.000 1.146 258 I CB 0.135 37.185 38.000 -1.583 0.000 1.074 258 I HN 0.785 nan 8.210 nan 0.000 0.402 259 G N 1.245 109.119 108.800 -1.545 0.000 2.306 259 G HA2 -0.098 3.864 3.960 0.003 0.000 0.262 259 G HA3 -0.098 3.864 3.960 0.003 0.000 0.262 259 G C -0.649 173.779 174.900 -0.787 0.000 1.263 259 G CA -0.311 44.058 45.100 -1.219 0.000 1.088 259 G HN 0.110 nan 8.290 nan 0.000 0.489 260 T N 0.866 114.924 114.554 -0.825 0.000 2.832 260 T HA 0.545 4.896 4.350 0.003 0.000 0.296 260 T C 0.334 175.010 174.700 -0.041 0.000 0.968 260 T CA 0.853 62.765 62.100 -0.313 0.000 1.107 260 T CB 1.312 70.109 68.868 -0.118 0.000 0.916 260 T HN 1.016 nan 8.240 nan 0.000 0.517 261 S N 3.034 118.720 115.700 -0.023 0.000 2.438 261 S HA 0.481 4.952 4.470 0.003 0.000 0.316 261 S C -1.109 173.598 174.600 0.178 0.000 1.084 261 S CA -0.625 57.623 58.200 0.081 0.000 1.107 261 S CB 0.175 63.396 63.200 0.034 0.000 0.981 261 S HN 0.786 nan 8.310 nan 0.000 0.466 262 W N 5.079 126.412 121.300 0.056 0.000 0.665 262 W HA 0.359 5.020 4.660 0.001 0.000 0.285 262 W C 0.595 177.187 176.519 0.121 0.000 0.823 262 W CA -0.300 57.085 57.345 0.066 0.000 1.519 262 W CB -0.181 29.301 29.460 0.037 0.000 1.134 262 W HN 1.095 nan 8.180 nan 0.000 0.476 263 G N 2.294 111.285 108.800 0.319 0.000 2.622 263 G HA2 -0.454 3.507 3.960 0.003 0.000 0.307 263 G HA3 -0.454 3.507 3.960 0.003 0.000 0.307 263 G C 1.131 176.123 174.900 0.153 0.000 1.226 263 G CA 1.187 46.413 45.100 0.209 0.000 0.997 263 G HN 0.536 nan 8.290 nan 0.000 0.551 264 E N 0.427 120.684 120.200 0.096 0.000 2.478 264 E HA 0.112 4.464 4.350 0.003 0.000 0.198 264 E C 1.972 178.596 176.600 0.040 0.000 1.046 264 E CA 1.616 58.052 56.400 0.060 0.000 0.870 264 E CB -0.167 29.552 29.700 0.031 0.000 0.818 264 E HN 1.170 nan 8.360 nan 0.000 0.527 265 V N -1.651 118.278 119.914 0.026 0.000 3.271 265 V HA 0.260 4.382 4.120 0.003 0.000 0.327 265 V C 0.768 176.969 176.094 0.178 0.000 1.389 265 V CA -0.543 61.763 62.300 0.011 0.000 1.156 265 V CB 0.140 31.851 31.823 -0.187 0.000 1.103 265 V HN 0.083 nan 8.190 nan 0.000 0.453 266 S N 0.205 116.046 115.700 0.234 0.000 2.587 266 S HA 0.368 4.840 4.470 0.003 0.000 0.260 266 S C -0.188 174.621 174.600 0.348 0.000 1.353 266 S CA -0.143 58.250 58.200 0.323 0.000 0.995 266 S CB 0.127 63.479 63.200 0.254 0.000 0.912 266 S HN 0.478 nan 8.310 nan 0.000 0.568 267 Y N 2.263 122.647 120.300 0.140 0.000 2.497 267 Y HA 0.213 4.765 4.550 0.002 0.000 0.334 267 Y C -1.725 174.251 175.900 0.128 0.000 1.199 267 Y CA -1.762 56.411 58.100 0.121 0.000 1.425 267 Y CB -0.505 38.014 38.460 0.099 0.000 1.291 267 Y HN 0.486 nan 8.280 nan 0.000 0.562 268 P HA 0.015 nan 4.420 nan 0.000 0.260 268 P C 0.726 178.137 177.300 0.185 0.000 1.172 268 P CA 2.058 65.235 63.100 0.129 0.000 0.760 268 P CB 0.272 32.002 31.700 0.050 0.000 0.773 269 G N 1.565 110.460 108.800 0.158 0.000 2.253 269 G HA2 -0.323 3.639 3.960 0.003 0.000 0.251 269 G HA3 -0.323 3.639 3.960 0.003 0.000 0.251 269 G C 1.040 176.146 174.900 0.343 0.000 0.998 269 G CA 0.266 45.475 45.100 0.183 0.000 0.621 269 G HN 0.401 nan 8.290 nan 0.000 0.524 270 V N 1.013 121.128 119.914 0.335 0.000 2.270 270 V HA -0.090 4.031 4.120 0.003 0.000 0.245 270 V C 2.457 178.669 176.094 0.196 0.000 1.043 270 V CA 2.874 65.324 62.300 0.250 0.000 1.014 270 V CB -0.423 31.493 31.823 0.155 0.000 0.645 270 V HN 0.631 nan 8.190 nan 0.000 0.447 271 E N 0.447 120.759 120.200 0.186 0.000 2.065 271 E HA -0.358 3.994 4.350 0.003 0.000 0.201 271 E C 2.266 178.957 176.600 0.152 0.000 1.016 271 E CA 2.279 58.774 56.400 0.158 0.000 0.818 271 E CB -0.135 29.653 29.700 0.146 0.000 0.749 271 E HN 0.532 nan 8.360 nan 0.000 0.453 272 K N -0.647 119.862 120.400 0.181 0.000 2.097 272 K HA -0.086 4.236 4.320 0.003 0.000 0.205 272 K C 2.100 178.825 176.600 0.208 0.000 1.050 272 K CA 1.755 58.160 56.287 0.197 0.000 0.938 272 K CB -0.037 32.615 32.500 0.252 0.000 0.718 272 K HN 0.100 nan 8.250 nan 0.000 0.442 273 T N 1.235 115.964 114.554 0.291 0.000 2.746 273 T HA -0.138 4.214 4.350 0.003 0.000 0.267 273 T C 1.647 176.403 174.700 0.095 0.000 1.039 273 T CA 1.299 63.560 62.100 0.268 0.000 1.142 273 T CB -0.070 69.028 68.868 0.383 0.000 0.866 273 T HN 0.157 nan 8.240 nan 0.000 0.444 274 M N 0.999 120.656 119.600 0.096 0.000 2.279 274 M HA 0.024 4.505 4.480 0.003 0.000 0.264 274 M C 2.146 178.470 176.300 0.040 0.000 1.062 274 M CA 1.234 56.572 55.300 0.063 0.000 1.099 274 M CB -0.894 31.756 32.600 0.083 0.000 1.394 274 M HN 0.236 nan 8.290 nan 0.000 0.426 275 K N 0.220 120.642 120.400 0.037 0.000 2.167 275 K HA -0.103 4.218 4.320 0.003 0.000 0.203 275 K C 1.617 178.182 176.600 -0.058 0.000 1.052 275 K CA 0.862 57.155 56.287 0.010 0.000 0.956 275 K CB 0.344 32.865 32.500 0.035 0.000 0.735 275 K HN 0.186 nan 8.250 nan 0.000 0.451 276 E N 0.699 120.810 120.200 -0.148 0.000 2.170 276 E HA 0.022 4.374 4.350 0.003 0.000 0.191 276 E C 0.440 176.910 176.600 -0.217 0.000 0.981 276 E CA 0.356 56.572 56.400 -0.308 0.000 0.830 276 E CB -0.165 29.040 29.700 -0.824 0.000 0.775 276 E HN 0.317 nan 8.360 nan 0.000 0.470 277 A N 2.666 125.406 122.820 -0.134 0.000 2.598 277 A HA -0.132 4.190 4.320 0.003 0.000 0.239 277 A C 0.732 178.287 177.584 -0.049 0.000 1.032 277 A CA 0.351 52.347 52.037 -0.068 0.000 0.760 277 A CB 0.107 19.102 19.000 -0.008 0.000 0.946 277 A HN -0.031 nan 8.150 nan 0.000 0.512 278 D N 0.937 121.305 120.400 -0.053 0.000 2.264 278 D HA 0.169 4.810 4.640 0.003 0.000 0.208 278 D C 0.687 176.973 176.300 -0.024 0.000 0.966 278 D CA 1.925 55.891 54.000 -0.057 0.000 0.864 278 D CB 0.073 40.822 40.800 -0.087 0.000 0.933 278 D HN 0.778 nan 8.370 nan 0.000 0.499 279 A N -0.010 122.828 122.820 0.030 0.000 2.488 279 A HA 0.510 4.832 4.320 0.003 0.000 0.298 279 A C -1.103 176.567 177.584 0.143 0.000 1.044 279 A CA -0.586 51.538 52.037 0.145 0.000 0.693 279 A CB 1.836 20.942 19.000 0.177 0.000 1.272 279 A HN -0.115 nan 8.150 nan 0.000 0.402 280 V N 3.634 123.648 119.914 0.168 0.000 2.357 280 V HA 0.354 4.475 4.120 0.003 0.000 0.284 280 V C -0.253 175.937 176.094 0.159 0.000 1.018 280 V CA -0.148 62.234 62.300 0.137 0.000 0.841 280 V CB 1.162 33.053 31.823 0.115 0.000 0.991 280 V HN 0.715 nan 8.190 nan 0.000 0.437 281 I N 4.803 125.471 120.570 0.165 0.000 2.291 281 I HA 0.493 4.665 4.170 0.003 0.000 0.290 281 I C 0.681 176.877 176.117 0.131 0.000 1.050 281 I CA -0.135 61.264 61.300 0.165 0.000 1.245 281 I CB 1.134 39.272 38.000 0.230 0.000 1.405 281 I HN 0.659 nan 8.210 nan 0.000 0.478 282 A N 8.307 131.196 122.820 0.115 0.000 2.260 282 A HA 0.639 4.961 4.320 0.003 0.000 0.308 282 A C -0.236 177.384 177.584 0.060 0.000 1.254 282 A CA -0.473 51.627 52.037 0.105 0.000 0.874 282 A CB 0.268 19.379 19.000 0.185 0.000 1.153 282 A HN 0.739 nan 8.150 nan 0.000 0.527 283 L N 2.829 124.078 121.223 0.043 0.000 2.288 283 L HA 0.488 4.830 4.340 0.003 0.000 0.283 283 L C 0.957 177.837 176.870 0.018 0.000 1.072 283 L CA -0.039 54.823 54.840 0.037 0.000 0.862 283 L CB 0.592 42.690 42.059 0.066 0.000 1.245 283 L HN 1.077 nan 8.230 nan 0.000 0.432 284 A N 3.506 126.327 122.820 0.001 0.000 2.578 284 A HA -0.113 4.208 4.320 0.003 0.000 0.298 284 A C -2.428 175.124 177.584 -0.054 0.000 1.472 284 A CA -0.339 51.692 52.037 -0.011 0.000 0.734 284 A CB -1.694 17.315 19.000 0.014 0.000 1.091 284 A HN 0.468 nan 8.150 nan 0.000 0.426 285 P HA 0.584 nan 4.420 nan 0.000 0.287 285 P C -0.482 176.633 177.300 -0.309 0.000 1.270 285 P CA -0.444 62.473 63.100 -0.305 0.000 0.844 285 P CB 1.900 33.297 31.700 -0.506 0.000 1.068 286 V N 3.203 122.886 119.914 -0.386 0.000 2.350 286 V HA 0.288 4.410 4.120 0.003 0.000 0.285 286 V C -0.377 175.531 176.094 -0.309 0.000 1.014 286 V CA -0.308 61.850 62.300 -0.237 0.000 0.831 286 V CB 0.163 31.910 31.823 -0.126 0.000 1.000 286 V HN 0.335 nan 8.190 nan 0.000 0.433 287 F N 5.581 125.566 119.950 0.058 0.000 2.350 287 F HA 0.494 5.022 4.527 0.001 0.000 0.365 287 F C 0.626 176.523 175.800 0.161 0.000 1.122 287 F CA -0.527 57.538 58.000 0.107 0.000 1.139 287 F CB 0.731 39.820 39.000 0.148 0.000 1.220 287 F HN 0.684 nan 8.300 nan 0.000 0.499 288 N N 0.249 119.081 118.700 0.220 0.000 2.890 288 N HA 0.220 4.961 4.740 0.003 0.000 0.317 288 N C 0.449 175.750 175.510 -0.348 0.000 1.355 288 N CA -0.803 52.306 53.050 0.099 0.000 0.803 288 N CB 0.289 38.800 38.487 0.039 0.000 1.465 288 N HN 0.303 nan 8.380 nan 0.000 0.591 289 D N -1.482 118.472 120.400 -0.744 0.000 2.263 289 D HA -0.201 4.441 4.640 0.003 0.000 0.208 289 D C 0.713 176.815 176.300 -0.329 0.000 0.971 289 D CA 1.374 54.595 54.000 -1.298 0.000 0.867 289 D CB -0.276 39.985 40.800 -0.899 0.000 0.929 289 D HN 0.451 nan 8.370 nan 0.000 0.492 290 Y N 1.473 121.680 120.300 -0.154 0.000 2.262 290 Y HA 0.010 4.564 4.550 0.007 0.000 0.295 290 Y C 2.932 179.086 175.900 0.424 0.000 1.121 290 Y CA 0.628 58.880 58.100 0.253 0.000 1.144 290 Y CB -0.689 37.975 38.460 0.342 0.000 1.043 290 Y HN 0.122 nan 8.280 nan 0.000 0.528 291 S N -1.013 114.874 115.700 0.311 0.000 2.423 291 S HA -0.111 4.361 4.470 0.003 0.000 0.231 291 S C 1.653 176.461 174.600 0.347 0.000 1.014 291 S CA 1.362 59.666 58.200 0.174 0.000 0.965 291 S CB -1.055 62.101 63.200 -0.074 0.000 0.785 291 S HN 0.481 nan 8.310 nan 0.000 0.495 292 T N -1.858 112.859 114.554 0.272 0.000 3.144 292 T HA 0.229 4.581 4.350 0.003 0.000 0.249 292 T C 0.350 175.181 174.700 0.219 0.000 1.089 292 T CA 0.375 62.642 62.100 0.278 0.000 0.989 292 T CB -0.852 68.185 68.868 0.283 0.000 0.992 292 T HN 0.319 nan 8.240 nan 0.000 0.540 293 T N 1.814 116.522 114.554 0.257 0.000 3.501 293 T HA -0.032 4.320 4.350 0.003 0.000 0.411 293 T C 1.261 175.913 174.700 -0.080 0.000 0.766 293 T CA 0.829 62.995 62.100 0.110 0.000 2.129 293 T CB -2.090 66.846 68.868 0.114 0.000 1.711 293 T HN 1.640 nan 8.240 nan 0.000 0.712 294 G N 0.802 109.464 108.800 -0.231 0.000 2.179 294 G HA2 -0.340 3.622 3.960 0.003 0.000 0.257 294 G HA3 -0.340 3.622 3.960 0.003 0.000 0.257 294 G C 0.566 175.421 174.900 -0.075 0.000 1.010 294 G CA 0.858 45.799 45.100 -0.264 0.000 0.736 294 G HN 1.399 nan 8.290 nan 0.000 0.513 295 W N -2.976 118.373 121.300 0.083 0.000 2.279 295 W HA -0.320 4.339 4.660 -0.002 0.000 0.275 295 W C 1.873 178.423 176.519 0.051 0.000 1.083 295 W CA 1.206 58.592 57.345 0.069 0.000 0.504 295 W CB -2.219 27.266 29.460 0.042 0.000 2.112 295 W HN 0.971 nan 8.180 nan 0.000 1.261 296 T N -3.137 111.543 114.554 0.210 0.000 3.129 296 T HA 0.086 4.437 4.350 0.003 0.000 0.251 296 T C 0.204 174.990 174.700 0.142 0.000 1.117 296 T CA 1.064 63.251 62.100 0.145 0.000 1.034 296 T CB 0.299 69.217 68.868 0.084 0.000 0.968 296 T HN 0.097 nan 8.240 nan 0.000 0.526 297 D N 0.568 121.077 120.400 0.181 0.000 2.389 297 D HA 0.430 5.072 4.640 0.003 0.000 0.256 297 D C -1.220 175.193 176.300 0.187 0.000 1.239 297 D CA -0.641 53.463 54.000 0.173 0.000 0.925 297 D CB 0.325 41.242 40.800 0.195 0.000 1.145 297 D HN 0.365 nan 8.370 nan 0.000 0.542 298 I N 4.050 124.694 120.570 0.123 0.000 2.439 298 I HA 0.333 4.505 4.170 0.003 0.000 0.285 298 I C -2.000 174.098 176.117 -0.032 0.000 1.021 298 I CA -2.051 59.277 61.300 0.047 0.000 1.091 298 I CB 2.028 40.061 38.000 0.055 0.000 1.242 298 I HN 0.167 nan 8.210 nan 0.000 0.439 299 P HA 0.062 nan 4.420 nan 0.000 0.264 299 P C -0.996 176.249 177.300 -0.091 0.000 1.193 299 P CA -0.221 62.823 63.100 -0.093 0.000 0.763 299 P CB 0.285 31.889 31.700 -0.160 0.000 0.810 300 D N 5.390 125.770 120.400 -0.034 0.000 2.451 300 D HA -0.030 4.612 4.640 0.003 0.000 0.254 300 D C -1.055 175.229 176.300 -0.027 0.000 1.204 300 D CA -0.947 53.039 54.000 -0.024 0.000 0.896 300 D CB 0.194 40.996 40.800 0.003 0.000 1.136 300 D HN 0.299 nan 8.370 nan 0.000 0.499 301 P HA -0.137 nan 4.420 nan 0.000 0.228 301 P C 0.703 177.996 177.300 -0.011 0.000 1.151 301 P CA 0.829 63.900 63.100 -0.049 0.000 0.770 301 P CB 0.450 32.112 31.700 -0.063 0.000 0.786 302 K N 0.846 121.258 120.400 0.019 0.000 2.097 302 K HA -0.074 4.248 4.320 0.003 0.000 0.205 302 K C 1.821 178.520 176.600 0.164 0.000 1.050 302 K CA 1.365 57.693 56.287 0.067 0.000 0.938 302 K CB -0.387 32.148 32.500 0.058 0.000 0.718 302 K HN 0.208 nan 8.250 nan 0.000 0.442 303 K N 0.075 120.569 120.400 0.157 0.000 2.372 303 K HA 0.157 4.479 4.320 0.003 0.000 0.200 303 K C -0.464 176.286 176.600 0.251 0.000 1.022 303 K CA -0.308 56.146 56.287 0.277 0.000 1.125 303 K CB 0.345 32.935 32.500 0.151 0.000 0.855 303 K HN -0.049 nan 8.250 nan 0.000 0.524 304 L N 1.664 122.945 121.223 0.096 0.000 2.290 304 L HA 0.183 4.524 4.340 0.003 0.000 0.284 304 L C -0.710 176.129 176.870 -0.053 0.000 1.078 304 L CA -0.356 54.507 54.840 0.039 0.000 0.815 304 L CB 1.291 43.348 42.059 -0.003 0.000 1.162 304 L HN -0.218 nan 8.230 nan 0.000 0.435 305 V N 6.850 126.762 119.914 -0.002 0.000 2.311 305 V HA 0.261 4.383 4.120 0.003 0.000 0.275 305 V C -0.220 175.869 176.094 -0.008 0.000 1.022 305 V CA -0.562 61.706 62.300 -0.054 0.000 0.830 305 V CB 1.138 32.977 31.823 0.025 0.000 1.012 305 V HN 0.552 nan 8.190 nan 0.000 0.452 306 L N 5.813 127.011 121.223 -0.041 0.000 2.288 306 L HA 0.640 4.982 4.340 0.003 0.000 0.283 306 L C 0.692 177.516 176.870 -0.076 0.000 1.072 306 L CA -0.135 54.698 54.840 -0.012 0.000 0.862 306 L CB 0.633 42.695 42.059 0.006 0.000 1.245 306 L HN 0.666 nan 8.230 nan 0.000 0.432 307 A N 5.099 127.867 122.820 -0.088 0.000 2.621 307 A HA 0.491 4.813 4.320 0.003 0.000 0.329 307 A C 0.272 177.796 177.584 -0.100 0.000 1.458 307 A CA -0.645 51.278 52.037 -0.190 0.000 1.052 307 A CB -0.319 18.556 19.000 -0.209 0.000 1.142 307 A HN 0.631 nan 8.150 nan 0.000 0.523 308 E N 2.415 122.558 120.200 -0.094 0.000 2.376 308 E HA 0.133 4.485 4.350 0.003 0.000 0.254 308 E C -1.617 174.953 176.600 -0.050 0.000 1.213 308 E CA -1.882 54.487 56.400 -0.052 0.000 0.945 308 E CB -0.025 29.649 29.700 -0.043 0.000 1.057 308 E HN 0.259 nan 8.360 nan 0.000 0.479 309 P HA -0.073 nan 4.420 nan 0.000 0.218 309 P C 0.516 177.804 177.300 -0.020 0.000 1.148 309 P CA 1.572 64.669 63.100 -0.005 0.000 0.822 309 P CB 0.282 31.982 31.700 -0.000 0.000 0.784 310 R N -1.590 118.871 120.500 -0.064 0.000 2.566 310 R HA 0.293 4.634 4.340 0.003 0.000 0.388 310 R C -0.020 176.204 176.300 -0.128 0.000 0.989 310 R CA 0.107 56.128 56.100 -0.131 0.000 1.164 310 R CB 0.668 30.886 30.300 -0.137 0.000 1.459 310 R HN 0.178 nan 8.270 nan 0.000 0.553 311 S N -1.346 114.291 115.700 -0.104 0.000 2.587 311 S HA 0.570 5.042 4.470 0.003 0.000 0.269 311 S C -0.997 173.524 174.600 -0.132 0.000 1.154 311 S CA -0.785 57.361 58.200 -0.090 0.000 0.824 311 S CB 2.381 65.543 63.200 -0.063 0.000 1.118 311 S HN -0.132 nan 8.310 nan 0.000 0.462 312 V N 1.224 121.075 119.914 -0.105 0.000 2.686 312 V HA 0.598 4.720 4.120 0.003 0.000 0.306 312 V C -0.916 175.178 176.094 0.000 0.000 1.065 312 V CA -0.646 61.550 62.300 -0.172 0.000 0.894 312 V CB 1.920 33.449 31.823 -0.490 0.000 1.004 312 V HN 0.889 nan 8.190 nan 0.000 0.424 313 V N 5.114 124.991 119.914 -0.062 0.000 2.370 313 V HA 0.733 4.854 4.120 0.003 0.000 0.283 313 V C -0.337 175.714 176.094 -0.071 0.000 1.023 313 V CA -0.521 61.739 62.300 -0.067 0.000 0.857 313 V CB 1.627 33.392 31.823 -0.098 0.000 0.985 313 V HN 0.651 nan 8.190 nan 0.000 0.443 314 V N 4.898 124.799 119.914 -0.022 0.000 2.891 314 V HA 0.573 4.695 4.120 0.003 0.000 0.304 314 V C 0.134 176.156 176.094 -0.119 0.000 1.171 314 V CA -0.280 61.950 62.300 -0.117 0.000 0.943 314 V CB 1.853 33.673 31.823 -0.004 0.000 1.037 314 V HN 0.972 nan 8.190 nan 0.000 0.427 315 N N 4.139 122.612 118.700 -0.378 0.000 2.741 315 N HA -0.133 4.608 4.740 0.003 0.000 0.250 315 N C 0.874 176.342 175.510 -0.070 0.000 1.115 315 N CA 2.044 54.995 53.050 -0.165 0.000 0.724 315 N CB -1.179 37.348 38.487 0.067 0.000 1.090 315 N HN 2.419 nan 8.380 nan 0.000 0.558 316 G N -1.716 107.008 108.800 -0.126 0.000 2.143 316 G HA2 -0.275 3.686 3.960 0.003 0.000 0.249 316 G HA3 -0.275 3.686 3.960 0.003 0.000 0.249 316 G C 0.077 174.895 174.900 -0.136 0.000 0.981 316 G CA 0.423 45.463 45.100 -0.100 0.000 0.665 316 G HN 0.541 nan 8.290 nan 0.000 0.528 317 I N -0.283 120.174 120.570 -0.188 0.000 2.509 317 I HA 0.528 4.700 4.170 0.003 0.000 0.293 317 I C 0.363 176.133 176.117 -0.579 0.000 1.020 317 I CA -1.103 59.963 61.300 -0.390 0.000 1.088 317 I CB 2.053 39.773 38.000 -0.466 0.000 1.267 317 I HN 0.089 nan 8.210 nan 0.000 0.430 318 R N 4.979 125.112 120.500 -0.611 0.000 2.393 318 R HA 0.547 4.889 4.340 0.003 0.000 0.310 318 R C -1.757 174.159 176.300 -0.641 0.000 0.968 318 R CA -0.405 55.405 56.100 -0.484 0.000 0.867 318 R CB 0.859 31.009 30.300 -0.249 0.000 1.124 318 R HN 0.427 nan 8.270 nan 0.000 0.450 319 F N 6.545 126.440 119.950 -0.092 0.000 2.451 319 F HA 0.362 4.890 4.527 0.003 0.000 0.367 319 F C -1.850 173.892 175.800 -0.095 0.000 1.100 319 F CA -2.251 55.699 58.000 -0.083 0.000 1.171 319 F CB 1.215 40.164 39.000 -0.085 0.000 1.405 319 F HN 0.366 nan 8.300 nan 0.000 0.482 320 P HA 0.097 nan 4.420 nan 0.000 0.273 320 P C 0.154 177.447 177.300 -0.010 0.000 1.250 320 P CA 0.027 63.121 63.100 -0.010 0.000 0.793 320 P CB 1.048 32.731 31.700 -0.028 0.000 1.011 321 S N -2.916 112.745 115.700 -0.066 0.000 3.672 321 S HA -0.085 4.387 4.470 0.003 0.000 0.319 321 S C -0.017 174.517 174.600 -0.111 0.000 1.151 321 S CA 0.591 58.732 58.200 -0.098 0.000 0.911 321 S CB -2.044 61.134 63.200 -0.038 0.000 0.939 321 S HN 0.416 nan 8.310 nan 0.000 0.524 322 V N 1.950 121.788 119.914 -0.128 0.000 2.349 322 V HA 0.309 4.431 4.120 0.003 0.000 0.284 322 V C 0.176 176.203 176.094 -0.111 0.000 1.014 322 V CA -0.730 61.521 62.300 -0.082 0.000 0.826 322 V CB 1.095 32.895 31.823 -0.038 0.000 1.009 322 V HN 0.486 nan 8.190 nan 0.000 0.431 323 H N 3.742 122.821 119.070 0.015 0.000 2.975 323 H HA 0.072 4.630 4.556 0.003 0.000 0.303 323 H C 0.903 176.253 175.328 0.037 0.000 1.023 323 H CA -0.228 55.829 56.048 0.016 0.000 1.473 323 H CB 1.091 30.863 29.762 0.016 0.000 1.498 323 H HN 0.592 nan 8.280 nan 0.000 0.549 324 L N 4.112 125.414 121.223 0.133 0.000 2.081 324 L HA -0.210 4.131 4.340 0.003 0.000 0.212 324 L C 2.232 179.184 176.870 0.137 0.000 1.080 324 L CA 1.822 56.733 54.840 0.118 0.000 0.754 324 L CB -0.482 41.616 42.059 0.066 0.000 0.893 324 L HN 0.629 nan 8.230 nan 0.000 0.433 325 K N -0.732 119.734 120.400 0.109 0.000 2.032 325 K HA -0.222 4.099 4.320 0.003 0.000 0.209 325 K C 1.712 178.348 176.600 0.061 0.000 1.048 325 K CA 2.001 58.326 56.287 0.063 0.000 0.927 325 K CB -0.207 32.308 32.500 0.025 0.000 0.712 325 K HN 0.437 nan 8.250 nan 0.000 0.441 326 D N -0.387 120.069 120.400 0.093 0.000 2.097 326 D HA -0.173 4.468 4.640 0.003 0.000 0.197 326 D C 1.789 178.130 176.300 0.068 0.000 0.984 326 D CA 0.959 55.003 54.000 0.074 0.000 0.826 326 D CB -0.541 40.321 40.800 0.103 0.000 0.973 326 D HN 0.280 nan 8.370 nan 0.000 0.460 327 Y N 1.754 122.038 120.300 -0.027 0.000 2.114 327 Y HA -0.215 4.337 4.550 0.004 0.000 0.282 327 Y C 2.217 178.052 175.900 -0.108 0.000 1.165 327 Y CA 1.474 59.527 58.100 -0.078 0.000 1.148 327 Y CB -0.521 37.883 38.460 -0.095 0.000 0.972 327 Y HN -0.093 nan 8.280 nan 0.000 0.504 328 L N -1.090 120.042 121.223 -0.152 0.000 2.056 328 L HA -0.218 4.123 4.340 0.003 0.000 0.207 328 L C 2.364 179.161 176.870 -0.121 0.000 1.078 328 L CA 1.726 56.408 54.840 -0.262 0.000 0.749 328 L CB -0.952 41.057 42.059 -0.084 0.000 0.901 328 L HN 0.226 nan 8.230 nan 0.000 0.433 329 T N -0.696 113.828 114.554 -0.049 0.000 2.595 329 T HA -0.277 4.074 4.350 0.003 0.000 0.264 329 T C 2.006 176.686 174.700 -0.034 0.000 1.058 329 T CA 1.636 63.727 62.100 -0.015 0.000 1.166 329 T CB -0.252 68.612 68.868 -0.007 0.000 0.863 329 T HN 0.223 nan 8.240 nan 0.000 0.415 330 R N 0.315 120.778 120.500 -0.062 0.000 2.152 330 R HA -0.012 4.330 4.340 0.003 0.000 0.232 330 R C 2.275 178.521 176.300 -0.090 0.000 1.117 330 R CA 0.786 56.848 56.100 -0.063 0.000 0.981 330 R CB -0.358 29.909 30.300 -0.057 0.000 0.870 330 R HN 0.241 nan 8.270 nan 0.000 0.451 331 L N 0.127 121.245 121.223 -0.175 0.000 2.109 331 L HA 0.076 4.418 4.340 0.003 0.000 0.207 331 L C 2.017 178.913 176.870 0.043 0.000 1.086 331 L CA 1.922 56.661 54.840 -0.168 0.000 0.760 331 L CB -0.496 41.274 42.059 -0.482 0.000 0.910 331 L HN 0.188 nan 8.230 nan 0.000 0.437 332 A N -1.401 121.482 122.820 0.105 0.000 2.119 332 A HA -0.143 4.178 4.320 0.003 0.000 0.217 332 A C 2.068 179.676 177.584 0.041 0.000 1.153 332 A CA 1.138 53.253 52.037 0.130 0.000 0.692 332 A CB -0.402 18.683 19.000 0.143 0.000 0.799 332 A HN 0.645 nan 8.150 nan 0.000 0.458 333 Q N -0.990 118.820 119.800 0.018 0.000 2.424 333 Q HA 0.041 4.382 4.340 0.003 0.000 0.204 333 Q C 0.975 176.975 176.000 0.000 0.000 0.933 333 Q CA 0.604 56.409 55.803 0.004 0.000 0.929 333 Q CB 0.261 28.997 28.738 -0.004 0.000 1.037 333 Q HN 0.347 nan 8.270 nan 0.000 0.511 334 K N -0.706 119.696 120.400 0.002 0.000 2.502 334 K HA 0.184 4.506 4.320 0.003 0.000 0.211 334 K C 0.284 176.890 176.600 0.009 0.000 1.259 334 K CA -0.017 56.271 56.287 0.001 0.000 0.983 334 K CB 0.598 33.094 32.500 -0.008 0.000 1.054 334 K HN -0.032 nan 8.250 nan 0.000 0.572 335 V N 1.593 121.520 119.914 0.021 0.000 2.924 335 V HA 0.145 4.266 4.120 0.003 0.000 0.305 335 V C 0.382 176.474 176.094 -0.004 0.000 1.073 335 V CA 0.106 62.422 62.300 0.027 0.000 1.098 335 V CB 1.531 33.392 31.823 0.063 0.000 1.000 335 V HN 0.286 nan 8.190 nan 0.000 0.484 336 S N 3.179 118.876 115.700 -0.005 0.000 2.730 336 S HA 0.491 4.962 4.470 0.003 0.000 0.284 336 S C -0.324 174.252 174.600 -0.039 0.000 1.153 336 S CA -0.712 57.478 58.200 -0.016 0.000 0.995 336 S CB 1.195 64.391 63.200 -0.005 0.000 1.058 336 S HN 0.718 nan 8.310 nan 0.000 0.552 337 K N 1.827 122.206 120.400 -0.035 0.000 2.292 337 K HA 0.309 4.631 4.320 0.003 0.000 0.290 337 K C -1.311 175.267 176.600 -0.037 0.000 1.083 337 K CA 0.120 56.379 56.287 -0.046 0.000 0.918 337 K CB 0.225 32.711 32.500 -0.023 0.000 1.089 337 K HN 0.214 nan 8.250 nan 0.000 0.473 338 K N 2.024 122.390 120.400 -0.057 0.000 2.414 338 K HA 0.143 4.465 4.320 0.003 0.000 0.251 338 K C 0.253 176.834 176.600 -0.032 0.000 1.037 338 K CA -0.231 56.035 56.287 -0.035 0.000 0.980 338 K CB 1.118 33.600 32.500 -0.030 0.000 1.280 338 K HN 0.616 nan 8.250 nan 0.000 0.451 339 T N -2.259 112.295 114.554 0.001 0.000 3.069 339 T HA 0.080 4.432 4.350 0.003 0.000 0.252 339 T C 1.796 176.532 174.700 0.059 0.000 1.053 339 T CA 0.246 62.364 62.100 0.030 0.000 0.964 339 T CB 0.383 69.282 68.868 0.052 0.000 1.005 339 T HN 0.407 nan 8.240 nan 0.000 0.532 340 G N 1.928 110.757 108.800 0.048 0.000 2.513 340 G HA2 -0.158 3.803 3.960 0.003 0.000 0.219 340 G HA3 -0.158 3.803 3.960 0.003 0.000 0.219 340 G C 1.770 176.740 174.900 0.117 0.000 1.160 340 G CA 0.953 46.096 45.100 0.071 0.000 0.767 340 G HN 0.735 nan 8.290 nan 0.000 0.571 341 A N -0.010 122.866 122.820 0.094 0.000 1.929 341 A HA 0.184 4.506 4.320 0.003 0.000 0.216 341 A C 2.331 180.048 177.584 0.222 0.000 1.176 341 A CA 1.573 53.691 52.037 0.135 0.000 0.628 341 A CB -0.371 18.667 19.000 0.063 0.000 0.816 341 A HN 0.435 nan 8.150 nan 0.000 0.444 342 L N 0.138 121.460 121.223 0.166 0.000 2.141 342 L HA -0.131 4.210 4.340 0.003 0.000 0.209 342 L C 1.503 178.538 176.870 0.275 0.000 1.094 342 L CA 2.186 57.156 54.840 0.217 0.000 0.763 342 L CB -0.658 41.499 42.059 0.163 0.000 0.908 342 L HN 0.325 nan 8.230 nan 0.000 0.437 343 D N -0.974 119.548 120.400 0.204 0.000 2.097 343 D HA -0.238 4.404 4.640 0.003 0.000 0.197 343 D C 2.033 178.435 176.300 0.170 0.000 0.984 343 D CA 1.564 55.660 54.000 0.160 0.000 0.826 343 D CB -0.341 40.535 40.800 0.126 0.000 0.973 343 D HN 0.400 nan 8.370 nan 0.000 0.460 344 F N 0.834 120.839 119.950 0.092 0.000 2.102 344 F HA -0.203 4.325 4.527 0.003 0.000 0.298 344 F C 2.171 178.026 175.800 0.093 0.000 1.105 344 F CA 1.023 59.068 58.000 0.076 0.000 1.239 344 F CB -0.370 38.674 39.000 0.075 0.000 0.991 344 F HN -0.115 nan 8.300 nan 0.000 0.474 345 F N 1.572 121.651 119.950 0.215 0.000 2.065 345 F HA -0.269 4.260 4.527 0.003 0.000 0.298 345 F C 2.206 177.991 175.800 -0.024 0.000 1.112 345 F CA 2.335 60.398 58.000 0.106 0.000 1.212 345 F CB -0.717 38.346 39.000 0.105 0.000 0.975 345 F HN -0.115 nan 8.300 nan 0.000 0.476 346 K N 0.170 120.476 120.400 -0.157 0.000 2.097 346 K HA -0.151 4.170 4.320 0.003 0.000 0.205 346 K C 2.415 178.853 176.600 -0.270 0.000 1.050 346 K CA 1.501 57.627 56.287 -0.269 0.000 0.938 346 K CB -0.466 32.015 32.500 -0.033 0.000 0.718 346 K HN 0.439 nan 8.250 nan 0.000 0.442 347 S N 1.135 116.691 115.700 -0.239 0.000 2.419 347 S HA -0.150 4.322 4.470 0.003 0.000 0.235 347 S C 1.910 176.274 174.600 -0.393 0.000 1.019 347 S CA 0.889 58.917 58.200 -0.287 0.000 0.982 347 S CB -0.234 62.786 63.200 -0.301 0.000 0.789 347 S HN 0.178 nan 8.310 nan 0.000 0.490 348 L N 1.971 122.891 121.223 -0.505 0.000 2.275 348 L HA 0.162 4.503 4.340 0.003 0.000 0.215 348 L C 0.126 176.827 176.870 -0.283 0.000 1.119 348 L CA 0.924 55.507 54.840 -0.428 0.000 0.790 348 L CB -1.253 40.575 42.059 -0.384 0.000 0.919 348 L HN 0.321 nan 8.230 nan 0.000 0.443 349 N N -0.752 117.776 118.700 -0.287 0.000 2.714 349 N HA -0.236 4.505 4.740 0.003 0.000 0.252 349 N C 0.739 176.142 175.510 -0.177 0.000 1.014 349 N CA 0.915 53.839 53.050 -0.210 0.000 0.735 349 N CB -1.476 36.922 38.487 -0.149 0.000 0.924 349 N HN 0.468 nan 8.380 nan 0.000 0.540 350 A N -0.618 122.074 122.820 -0.214 0.000 2.291 350 A HA 0.514 4.836 4.320 0.003 0.000 0.220 350 A C 1.733 179.260 177.584 -0.095 0.000 1.262 350 A CA 1.121 53.077 52.037 -0.135 0.000 0.867 350 A CB -0.439 18.490 19.000 -0.120 0.000 0.888 350 A HN 1.146 nan 8.150 nan 0.000 0.487 351 G N -0.520 108.220 108.800 -0.100 0.000 2.574 351 G HA2 -0.266 3.696 3.960 0.003 0.000 0.301 351 G HA3 -0.266 3.696 3.960 0.003 0.000 0.301 351 G C 0.051 174.926 174.900 -0.042 0.000 1.166 351 G CA 0.551 45.614 45.100 -0.062 0.000 0.971 351 G HN 1.058 nan 8.290 nan 0.000 0.542 352 E N -2.089 118.102 120.200 -0.015 0.000 2.417 352 E HA 0.412 4.764 4.350 0.003 0.000 0.280 352 E C -1.190 175.402 176.600 -0.014 0.000 1.112 352 E CA -0.853 55.559 56.400 0.020 0.000 0.863 352 E CB 0.969 30.691 29.700 0.038 0.000 1.346 352 E HN 0.987 nan 8.360 nan 0.000 0.443 353 L N 2.418 123.616 121.223 -0.042 0.000 2.628 353 L HA 0.076 4.417 4.340 0.003 0.000 0.274 353 L C -0.054 176.764 176.870 -0.087 0.000 1.209 353 L CA 1.103 55.849 54.840 -0.157 0.000 0.930 353 L CB -0.070 41.775 42.059 -0.357 0.000 1.183 353 L HN 0.401 nan 8.230 nan 0.000 0.492 354 K N 5.021 125.373 120.400 -0.079 0.000 2.110 354 K HA 0.115 4.436 4.320 0.003 0.000 0.260 354 K C -0.292 176.283 176.600 -0.041 0.000 1.126 354 K CA -0.053 56.206 56.287 -0.047 0.000 1.005 354 K CB -0.033 32.443 32.500 -0.040 0.000 1.336 354 K HN 0.522 nan 8.250 nan 0.000 0.369 355 K N 1.639 122.022 120.400 -0.029 0.000 2.205 355 K HA 0.253 4.575 4.320 0.003 0.000 0.279 355 K C -0.287 176.307 176.600 -0.011 0.000 1.027 355 K CA -0.497 55.779 56.287 -0.018 0.000 0.932 355 K CB 1.455 33.951 32.500 -0.007 0.000 1.032 355 K HN 0.485 nan 8.250 nan 0.000 0.466 356 A N 2.218 125.032 122.820 -0.009 0.000 2.462 356 A HA 0.437 4.759 4.320 0.003 0.000 0.243 356 A C 0.092 177.675 177.584 -0.001 0.000 1.076 356 A CA -0.299 51.735 52.037 -0.005 0.000 0.773 356 A CB 0.223 19.221 19.000 -0.004 0.000 1.010 356 A HN 0.800 nan 8.150 nan 0.000 0.493 357 A N 3.584 126.404 122.820 0.000 0.000 2.366 357 A HA 0.581 4.902 4.320 0.003 0.000 0.249 357 A C -2.022 175.564 177.584 0.005 0.000 1.084 357 A CA -1.181 50.858 52.037 0.003 0.000 0.794 357 A CB -0.796 18.206 19.000 0.003 0.000 1.034 357 A HN 0.704 nan 8.150 nan 0.000 0.491 358 P HA 0.188 nan 4.420 nan 0.000 0.264 358 P C -0.292 177.013 177.300 0.009 0.000 1.173 358 P CA 0.819 63.925 63.100 0.009 0.000 0.761 358 P CB 0.356 32.062 31.700 0.011 0.000 0.794 359 A N 2.088 124.915 122.820 0.011 0.000 2.282 359 A HA 0.311 4.633 4.320 0.003 0.000 0.319 359 A C 0.062 177.653 177.584 0.012 0.000 1.121 359 A CA -0.523 51.521 52.037 0.011 0.000 0.836 359 A CB 0.245 19.252 19.000 0.012 0.000 1.146 359 A HN 0.507 nan 8.150 nan 0.000 0.494 360 D N 1.930 122.335 120.400 0.010 0.000 2.455 360 D HA 0.020 4.661 4.640 0.003 0.000 0.265 360 D C -1.074 175.233 176.300 0.013 0.000 1.284 360 D CA -1.231 52.775 54.000 0.010 0.000 0.944 360 D CB 0.678 41.482 40.800 0.007 0.000 1.121 360 D HN 0.186 nan 8.370 nan 0.000 0.525 361 P HA -0.142 nan 4.420 nan 0.000 0.218 361 P C 0.931 178.241 177.300 0.016 0.000 1.146 361 P CA 0.813 63.923 63.100 0.018 0.000 0.813 361 P CB 0.268 31.979 31.700 0.017 0.000 0.778 362 S N -0.819 114.887 115.700 0.011 0.000 2.496 362 S HA 0.214 4.686 4.470 0.003 0.000 0.224 362 S C 1.247 175.851 174.600 0.006 0.000 0.996 362 S CA 0.131 58.335 58.200 0.008 0.000 0.927 362 S CB -0.357 62.846 63.200 0.004 0.000 0.774 362 S HN 0.245 nan 8.310 nan 0.000 0.524 363 A N 2.831 125.657 122.820 0.009 0.000 2.407 363 A HA 0.475 4.796 4.320 0.003 0.000 0.248 363 A C -2.509 175.083 177.584 0.013 0.000 1.082 363 A CA -1.445 50.597 52.037 0.008 0.000 0.785 363 A CB -0.359 18.646 19.000 0.009 0.000 1.020 363 A HN 0.077 nan 8.150 nan 0.000 0.489 364 P HA 0.035 nan 4.420 nan 0.000 0.261 364 P C -0.163 177.155 177.300 0.030 0.000 1.173 364 P CA 0.058 63.168 63.100 0.016 0.000 0.760 364 P CB 0.168 31.874 31.700 0.011 0.000 0.783 365 L N 5.962 127.213 121.223 0.047 0.000 2.525 365 L HA 0.157 4.499 4.340 0.003 0.000 0.278 365 L C -0.141 176.760 176.870 0.051 0.000 1.218 365 L CA 0.351 55.225 54.840 0.056 0.000 0.878 365 L CB 0.206 42.317 42.059 0.085 0.000 1.127 365 L HN 0.231 nan 8.230 nan 0.000 0.492 366 V N 2.042 121.980 119.914 0.039 0.000 3.019 366 V HA 0.514 4.636 4.120 0.003 0.000 0.317 366 V C 0.841 176.951 176.094 0.027 0.000 1.094 366 V CA -0.400 61.919 62.300 0.031 0.000 1.000 366 V CB 1.450 33.285 31.823 0.020 0.000 1.060 366 V HN 0.852 nan 8.190 nan 0.000 0.443 367 N N 1.884 120.597 118.700 0.022 0.000 2.094 367 N HA -0.164 4.577 4.740 0.003 0.000 0.191 367 N C 1.688 177.203 175.510 0.009 0.000 1.023 367 N CA 2.424 55.484 53.050 0.017 0.000 0.857 367 N CB -0.240 38.257 38.487 0.017 0.000 1.013 367 N HN 0.991 nan 8.380 nan 0.000 0.426 368 A N -0.111 122.714 122.820 0.008 0.000 1.972 368 A HA -0.153 4.168 4.320 0.003 0.000 0.219 368 A C 2.119 179.703 177.584 -0.000 0.000 1.169 368 A CA 1.840 53.879 52.037 0.003 0.000 0.635 368 A CB -0.684 18.316 19.000 0.001 0.000 0.810 368 A HN 0.507 nan 8.150 nan 0.000 0.446 369 E N 0.119 120.322 120.200 0.005 0.000 2.158 369 E HA -0.033 4.319 4.350 0.003 0.000 0.191 369 E C 1.668 178.266 176.600 -0.003 0.000 0.982 369 E CA 0.842 57.246 56.400 0.006 0.000 0.823 369 E CB -0.345 29.366 29.700 0.018 0.000 0.766 369 E HN 0.629 nan 8.360 nan 0.000 0.468 370 I N 0.418 120.984 120.570 -0.007 0.000 2.142 370 I HA -0.275 3.897 4.170 0.003 0.000 0.240 370 I C 2.340 178.395 176.117 -0.102 0.000 1.078 370 I CA 1.161 62.437 61.300 -0.040 0.000 1.343 370 I CB -0.449 37.536 38.000 -0.025 0.000 1.046 370 I HN 0.217 nan 8.210 nan 0.000 0.405 371 A N 0.566 123.345 122.820 -0.068 0.000 1.940 371 A HA -0.268 4.054 4.320 0.003 0.000 0.219 371 A C 2.427 179.972 177.584 -0.064 0.000 1.176 371 A CA 1.821 53.816 52.037 -0.069 0.000 0.631 371 A CB -0.697 18.293 19.000 -0.016 0.000 0.814 371 A HN 0.366 nan 8.150 nan 0.000 0.446 372 R N -0.491 119.986 120.500 -0.039 0.000 2.073 372 R HA -0.176 4.165 4.340 0.003 0.000 0.234 372 R C 2.367 178.647 176.300 -0.033 0.000 1.134 372 R CA 1.913 57.999 56.100 -0.024 0.000 0.952 372 R CB -0.318 29.977 30.300 -0.008 0.000 0.850 372 R HN 0.706 nan 8.270 nan 0.000 0.433 373 Q N -0.325 119.449 119.800 -0.043 0.000 2.123 373 Q HA -0.089 4.252 4.340 0.003 0.000 0.199 373 Q C 2.186 178.138 176.000 -0.080 0.000 0.966 373 Q CA 1.454 57.239 55.803 -0.030 0.000 0.845 373 Q CB 0.137 28.881 28.738 0.009 0.000 0.907 373 Q HN 0.223 nan 8.270 nan 0.000 0.439 374 V N 1.328 121.112 119.914 -0.218 0.000 2.343 374 V HA -0.274 3.848 4.120 0.003 0.000 0.247 374 V C 2.180 178.189 176.094 -0.142 0.000 1.051 374 V CA 2.083 64.181 62.300 -0.338 0.000 1.036 374 V CB -0.565 30.909 31.823 -0.581 0.000 0.654 374 V HN 0.406 nan 8.190 nan 0.000 0.451 375 E N 0.498 120.642 120.200 -0.092 0.000 2.051 375 E HA -0.231 4.121 4.350 0.003 0.000 0.192 375 E C 2.202 178.796 176.600 -0.011 0.000 0.991 375 E CA 1.380 57.759 56.400 -0.034 0.000 0.799 375 E CB -0.294 29.400 29.700 -0.011 0.000 0.748 375 E HN 0.551 nan 8.360 nan 0.000 0.449 376 A N 0.707 123.523 122.820 -0.006 0.000 2.131 376 A HA -0.127 4.194 4.320 0.003 0.000 0.220 376 A C 2.034 179.630 177.584 0.020 0.000 1.158 376 A CA 0.911 52.955 52.037 0.011 0.000 0.665 376 A CB -0.481 18.528 19.000 0.015 0.000 0.795 376 A HN 0.327 nan 8.150 nan 0.000 0.460 377 L N -0.499 120.736 121.223 0.019 0.000 2.492 377 L HA 0.119 4.461 4.340 0.003 0.000 0.223 377 L C 0.315 177.207 176.870 0.037 0.000 1.132 377 L CA -0.266 54.600 54.840 0.044 0.000 0.850 377 L CB -0.372 41.735 42.059 0.080 0.000 0.966 377 L HN 0.291 nan 8.230 nan 0.000 0.454 378 L N 0.516 121.751 121.223 0.020 0.000 2.426 378 L HA 0.172 4.514 4.340 0.003 0.000 0.271 378 L C 0.549 177.430 176.870 0.019 0.000 1.169 378 L CA 0.177 55.028 54.840 0.017 0.000 0.836 378 L CB 0.614 42.677 42.059 0.007 0.000 1.112 378 L HN 0.177 nan 8.230 nan 0.000 0.465 379 T N -1.214 113.350 114.554 0.017 0.000 2.812 379 T HA 0.406 4.758 4.350 0.003 0.000 0.294 379 T C -2.425 172.280 174.700 0.009 0.000 1.159 379 T CA -1.702 60.407 62.100 0.015 0.000 1.008 379 T CB 1.984 70.864 68.868 0.019 0.000 1.289 379 T HN 0.194 nan 8.240 nan 0.000 0.514 380 P HA 0.084 nan 4.420 nan 0.000 0.228 380 P C 0.625 177.927 177.300 0.004 0.000 1.151 380 P CA 0.634 63.733 63.100 -0.002 0.000 0.770 380 P CB -0.016 31.680 31.700 -0.007 0.000 0.786 381 N N -1.730 116.977 118.700 0.012 0.000 2.238 381 N HA 0.069 4.810 4.740 0.003 0.000 0.222 381 N C -0.072 175.459 175.510 0.034 0.000 1.133 381 N CA 0.382 53.444 53.050 0.021 0.000 0.854 381 N CB 0.252 38.750 38.487 0.019 0.000 1.041 381 N HN 0.062 nan 8.380 nan 0.000 0.510 382 T N 0.687 115.258 114.554 0.028 0.000 2.829 382 T HA 0.367 4.719 4.350 0.003 0.000 0.282 382 T C 0.129 174.840 174.700 0.018 0.000 0.990 382 T CA 0.010 62.128 62.100 0.030 0.000 1.028 382 T CB 1.851 70.732 68.868 0.023 0.000 0.951 382 T HN -0.127 nan 8.240 nan 0.000 0.460 383 T N 2.705 117.264 114.554 0.007 0.000 2.807 383 T HA 0.511 4.862 4.350 0.003 0.000 0.279 383 T C -0.442 174.189 174.700 -0.116 0.000 0.993 383 T CA -0.504 61.548 62.100 -0.080 0.000 0.970 383 T CB 1.234 69.992 68.868 -0.183 0.000 0.950 383 T HN 0.303 nan 8.240 nan 0.000 0.441 384 V N 5.088 124.924 119.914 -0.131 0.000 2.370 384 V HA 0.393 4.515 4.120 0.003 0.000 0.283 384 V C -0.240 175.764 176.094 -0.150 0.000 1.023 384 V CA -0.914 61.321 62.300 -0.107 0.000 0.857 384 V CB 1.236 33.012 31.823 -0.079 0.000 0.985 384 V HN 0.732 nan 8.190 nan 0.000 0.443 385 I N 4.752 125.249 120.570 -0.121 0.000 2.291 385 I HA 0.460 4.632 4.170 0.003 0.000 0.292 385 I C 0.635 176.784 176.117 0.052 0.000 1.064 385 I CA -0.148 61.103 61.300 -0.081 0.000 1.269 385 I CB 0.936 38.816 38.000 -0.199 0.000 1.418 385 I HN 0.644 nan 8.210 nan 0.000 0.485 386 A N 5.802 128.718 122.820 0.160 0.000 2.253 386 A HA 0.475 4.796 4.320 0.003 0.000 0.316 386 A C 0.176 178.094 177.584 0.556 0.000 1.327 386 A CA -0.529 51.680 52.037 0.285 0.000 0.917 386 A CB 0.471 19.604 19.000 0.222 0.000 1.162 386 A HN 0.663 nan 8.150 nan 0.000 0.535 387 E N 1.928 122.364 120.200 0.393 0.000 2.373 387 E HA 0.313 4.664 4.350 0.003 0.000 0.263 387 E C 0.036 176.674 176.600 0.063 0.000 1.073 387 E CA 0.102 56.715 56.400 0.354 0.000 0.894 387 E CB 0.537 30.357 29.700 0.199 0.000 1.008 387 E HN 0.520 nan 8.360 nan 0.000 0.420 388 T N 2.931 117.379 114.554 -0.176 0.000 2.871 388 T HA 0.487 4.838 4.350 0.003 0.000 0.296 388 T C 0.184 174.454 174.700 -0.717 0.000 0.998 388 T CA 0.919 62.375 62.100 -1.074 0.000 1.162 388 T CB -0.106 68.334 68.868 -0.713 0.000 0.947 388 T HN 0.695 nan 8.240 nan 0.000 0.536 389 G N 3.136 111.433 108.800 -0.837 0.000 2.339 389 G HA2 0.010 3.972 3.960 0.003 0.000 0.275 389 G HA3 0.010 3.972 3.960 0.003 0.000 0.275 389 G C 0.153 175.029 174.900 -0.040 0.000 1.323 389 G CA -0.251 44.681 45.100 -0.280 0.000 0.927 389 G HN 0.470 nan 8.290 nan 0.000 0.486 390 D N -0.108 120.356 120.400 0.106 0.000 2.264 390 D HA 0.038 4.680 4.640 0.003 0.000 0.208 390 D C 2.451 178.913 176.300 0.270 0.000 0.966 390 D CA 1.648 55.807 54.000 0.265 0.000 0.864 390 D CB -0.005 40.881 40.800 0.142 0.000 0.933 390 D HN 0.231 nan 8.370 nan 0.000 0.499 391 S N -0.327 115.471 115.700 0.163 0.000 2.419 391 S HA -0.154 4.317 4.470 0.003 0.000 0.235 391 S C 1.435 176.228 174.600 0.322 0.000 1.019 391 S CA 0.458 58.772 58.200 0.189 0.000 0.982 391 S CB -0.223 63.065 63.200 0.145 0.000 0.789 391 S HN 0.449 nan 8.310 nan 0.000 0.490 392 W N 1.279 122.614 121.300 0.057 0.000 2.333 392 W HA -0.059 4.601 4.660 -0.000 0.000 0.316 392 W C 1.810 178.251 176.519 -0.130 0.000 1.215 392 W CA 0.515 57.783 57.345 -0.127 0.000 1.278 392 W CB -1.338 27.786 29.460 -0.561 0.000 1.154 392 W HN 0.343 nan 8.180 nan 0.000 0.486 393 F N 0.149 120.285 119.950 0.309 0.000 2.234 393 F HA -0.137 4.391 4.527 0.002 0.000 0.296 393 F C 2.237 178.141 175.800 0.173 0.000 1.089 393 F CA 1.189 59.313 58.000 0.207 0.000 1.343 393 F CB -1.151 37.892 39.000 0.071 0.000 1.040 393 F HN -0.170 nan 8.300 nan 0.000 0.498 394 N N 0.611 119.495 118.700 0.307 0.000 2.120 394 N HA -0.145 4.596 4.740 0.003 0.000 0.188 394 N C 2.055 177.660 175.510 0.157 0.000 1.024 394 N CA 1.457 54.617 53.050 0.183 0.000 0.852 394 N CB -0.625 37.932 38.487 0.117 0.000 1.003 394 N HN 0.277 nan 8.380 nan 0.000 0.424 395 A N 0.744 123.672 122.820 0.181 0.000 1.969 395 A HA -0.155 4.166 4.320 0.003 0.000 0.218 395 A C 2.206 179.897 177.584 0.178 0.000 1.169 395 A CA 1.330 53.449 52.037 0.137 0.000 0.635 395 A CB -0.491 18.580 19.000 0.119 0.000 0.810 395 A HN 0.240 nan 8.150 nan 0.000 0.445 396 Q N 0.099 120.061 119.800 0.270 0.000 2.167 396 Q HA -0.059 4.283 4.340 0.003 0.000 0.202 396 Q C 1.941 178.158 176.000 0.361 0.000 0.970 396 Q CA 1.532 57.511 55.803 0.293 0.000 0.855 396 Q CB -0.246 28.666 28.738 0.291 0.000 0.911 396 Q HN 0.652 nan 8.270 nan 0.000 0.438 397 R N -0.855 119.820 120.500 0.291 0.000 2.307 397 R HA 0.115 4.456 4.340 0.003 0.000 0.199 397 R C 0.111 176.537 176.300 0.211 0.000 1.000 397 R CA 0.110 56.344 56.100 0.223 0.000 1.023 397 R CB -0.036 30.325 30.300 0.103 0.000 0.908 397 R HN 0.303 nan 8.270 nan 0.000 0.473 398 M N 1.358 121.074 119.600 0.194 0.000 2.211 398 M HA 0.104 4.585 4.480 0.003 0.000 0.356 398 M C 0.131 176.534 176.300 0.171 0.000 1.216 398 M CA -0.388 54.992 55.300 0.134 0.000 1.134 398 M CB 1.017 33.658 32.600 0.069 0.000 1.564 398 M HN -0.330 nan 8.290 nan 0.000 0.463 399 K N 3.965 124.451 120.400 0.143 0.000 2.297 399 K HA 0.397 4.718 4.320 0.003 0.000 0.286 399 K C -1.467 175.181 176.600 0.081 0.000 1.053 399 K CA 0.115 56.488 56.287 0.145 0.000 0.940 399 K CB 0.278 32.858 32.500 0.134 0.000 1.019 399 K HN 0.639 nan 8.250 nan 0.000 0.475 400 L N 7.842 129.100 121.223 0.059 0.000 2.272 400 L HA 0.433 4.774 4.340 0.003 0.000 0.289 400 L C -1.902 174.969 176.870 0.002 0.000 1.032 400 L CA -2.338 52.510 54.840 0.013 0.000 0.810 400 L CB 1.457 43.504 42.059 -0.020 0.000 1.205 400 L HN 0.627 nan 8.230 nan 0.000 0.422 401 P HA 0.000 nan 4.420 nan 0.000 0.268 401 P C -0.783 176.503 177.300 -0.023 0.000 1.205 401 P CA -0.346 62.752 63.100 -0.003 0.000 0.771 401 P CB 0.478 32.180 31.700 0.002 0.000 0.858 402 N N 1.403 120.083 118.700 -0.033 0.000 2.411 402 N HA 0.228 4.969 4.740 0.003 0.000 0.261 402 N C 1.643 177.127 175.510 -0.045 0.000 1.248 402 N CA 1.733 54.750 53.050 -0.056 0.000 0.885 402 N CB -0.372 38.076 38.487 -0.066 0.000 1.062 402 N HN 0.765 nan 8.380 nan 0.000 0.471 403 G N 0.203 108.973 108.800 -0.049 0.000 2.259 403 G HA2 -0.176 3.786 3.960 0.003 0.000 0.217 403 G HA3 -0.176 3.786 3.960 0.003 0.000 0.217 403 G C 0.188 175.076 174.900 -0.019 0.000 1.001 403 G CA 0.007 45.087 45.100 -0.034 0.000 0.627 403 G HN 0.877 nan 8.290 nan 0.000 0.501 404 A N 1.212 124.021 122.820 -0.019 0.000 2.401 404 A HA 0.719 5.040 4.320 0.003 0.000 0.259 404 A C 0.558 178.134 177.584 -0.014 0.000 1.103 404 A CA 0.159 52.189 52.037 -0.012 0.000 0.789 404 A CB 0.368 19.360 19.000 -0.013 0.000 1.035 404 A HN 0.363 nan 8.150 nan 0.000 0.491 405 R N 1.219 121.713 120.500 -0.010 0.000 2.664 405 R HA 0.631 4.973 4.340 0.003 0.000 0.286 405 R C -1.264 174.998 176.300 -0.064 0.000 0.967 405 R CA -0.727 55.369 56.100 -0.006 0.000 0.933 405 R CB 1.584 31.903 30.300 0.032 0.000 1.146 405 R HN 0.417 nan 8.270 nan 0.000 0.468 406 V N 2.414 122.280 119.914 -0.080 0.000 2.540 406 V HA 0.299 4.421 4.120 0.003 0.000 0.302 406 V C -0.257 175.717 176.094 -0.201 0.000 1.035 406 V CA -0.824 61.347 62.300 -0.215 0.000 0.873 406 V CB 2.212 33.826 31.823 -0.349 0.000 0.992 406 V HN 0.535 nan 8.190 nan 0.000 0.428 407 E N 3.469 123.547 120.200 -0.203 0.000 2.133 407 E HA 0.476 4.827 4.350 0.003 0.000 0.274 407 E C -1.573 175.047 176.600 0.033 0.000 0.930 407 E CA -0.428 55.965 56.400 -0.010 0.000 0.770 407 E CB 2.080 31.828 29.700 0.081 0.000 1.104 407 E HN 0.520 nan 8.360 nan 0.000 0.403 408 Y N 0.515 120.849 120.300 0.057 0.000 2.468 408 Y HA 0.219 4.771 4.550 0.002 0.000 0.342 408 Y C 0.715 176.416 175.900 -0.332 0.000 1.021 408 Y CA -0.946 57.087 58.100 -0.112 0.000 1.079 408 Y CB 1.667 39.934 38.460 -0.323 0.000 1.226 408 Y HN 0.407 nan 8.280 nan 0.000 0.460 409 E N 3.694 123.664 120.200 -0.383 0.000 3.312 409 E HA 0.202 4.554 4.350 0.003 0.000 0.215 409 E C 0.117 176.629 176.600 -0.146 0.000 1.160 409 E CA 0.061 56.091 56.400 -0.615 0.000 1.267 409 E CB 0.152 28.880 29.700 -1.621 0.000 1.361 409 E HN 0.824 nan 8.360 nan 0.000 0.433 410 M N 0.566 120.059 119.600 -0.179 0.000 2.541 410 M HA -0.052 4.430 4.480 0.003 0.000 0.252 410 M C 1.865 178.136 176.300 -0.048 0.000 1.125 410 M CA 0.684 55.838 55.300 -0.244 0.000 1.091 410 M CB 0.355 32.470 32.600 -0.809 0.000 1.420 410 M HN 0.180 nan 8.290 nan 0.000 0.486 411 Q N 0.135 119.931 119.800 -0.007 0.000 2.107 411 Q HA -0.106 4.236 4.340 0.003 0.000 0.195 411 Q C 1.819 177.935 176.000 0.194 0.000 0.964 411 Q CA 1.553 57.399 55.803 0.071 0.000 0.833 411 Q CB -0.338 28.444 28.738 0.074 0.000 0.910 411 Q HN 0.607 nan 8.270 nan 0.000 0.465 412 W N 0.668 121.967 121.300 -0.002 0.000 2.408 412 W HA 0.041 4.693 4.660 -0.013 0.000 0.311 412 W C 0.588 177.156 176.519 0.082 0.000 1.190 412 W CA 1.590 58.965 57.345 0.050 0.000 1.321 412 W CB -0.147 29.356 29.460 0.071 0.000 1.143 412 W HN 0.408 nan 8.180 nan 0.000 0.501 413 G N 1.258 110.171 108.800 0.188 0.000 2.314 413 G HA2 -0.329 3.633 3.960 0.003 0.000 0.292 413 G HA3 -0.329 3.633 3.960 0.003 0.000 0.292 413 G C -0.186 174.729 174.900 0.026 0.000 1.059 413 G CA 0.418 45.610 45.100 0.153 0.000 0.982 413 G HN 0.588 nan 8.290 nan 0.000 0.505 414 H N 0.874 119.941 119.070 -0.005 0.000 2.846 414 H HA 0.386 4.941 4.556 -0.000 0.000 0.278 414 H C 1.368 176.736 175.328 0.067 0.000 1.117 414 H CA -0.306 55.763 56.048 0.036 0.000 1.406 414 H CB 0.071 30.032 29.762 0.333 0.000 1.445 414 H HN 0.638 nan 8.280 nan 0.000 0.469 415 I N 1.448 122.005 120.570 -0.020 0.000 2.710 415 I HA 0.215 4.386 4.170 0.003 0.000 0.286 415 I C 1.176 177.428 176.117 0.226 0.000 1.181 415 I CA 0.927 62.259 61.300 0.054 0.000 1.430 415 I CB 0.548 38.496 38.000 -0.086 0.000 1.367 415 I HN 0.757 nan 8.210 nan 0.000 0.577 416 G N 4.756 113.687 108.800 0.218 0.000 2.234 416 G HA2 -0.339 3.622 3.960 0.003 0.000 0.235 416 G HA3 -0.339 3.622 3.960 0.003 0.000 0.235 416 G C 0.401 175.384 174.900 0.138 0.000 0.997 416 G CA 0.465 45.684 45.100 0.199 0.000 0.623 416 G HN 1.116 nan 8.290 nan 0.000 0.514 417 W N 2.839 124.068 121.300 -0.118 0.000 2.305 417 W HA -0.200 4.462 4.660 0.003 0.000 0.308 417 W C 2.560 178.945 176.519 -0.224 0.000 1.226 417 W CA 3.678 60.682 57.345 -0.568 0.000 1.253 417 W CB -0.653 28.447 29.460 -0.600 0.000 1.146 417 W HN 0.750 nan 8.180 nan 0.000 0.507 418 S N -0.048 115.438 115.700 -0.357 0.000 2.400 418 S HA -0.238 4.233 4.470 0.003 0.000 0.232 418 S C 1.683 176.023 174.600 -0.433 0.000 1.025 418 S CA 1.859 59.645 58.200 -0.690 0.000 0.993 418 S CB -1.135 61.981 63.200 -0.139 0.000 0.808 418 S HN 0.219 nan 8.310 nan 0.000 0.478 419 V N 3.500 123.304 119.914 -0.183 0.000 2.255 419 V HA -0.024 4.098 4.120 0.003 0.000 0.243 419 V C -0.156 175.908 176.094 -0.050 0.000 1.038 419 V CA 1.712 63.983 62.300 -0.049 0.000 1.008 419 V CB -1.694 30.134 31.823 0.007 0.000 0.645 419 V HN 0.411 nan 8.190 nan 0.000 0.449 420 P HA -0.111 nan 4.420 nan 0.000 0.219 420 P C 1.612 178.897 177.300 -0.024 0.000 1.150 420 P CA 1.995 65.122 63.100 0.045 0.000 0.814 420 P CB -0.055 31.706 31.700 0.101 0.000 0.787 421 A N 0.985 123.624 122.820 -0.301 0.000 1.883 421 A HA -0.133 4.189 4.320 0.003 0.000 0.217 421 A C 2.518 179.985 177.584 -0.197 0.000 1.186 421 A CA 2.502 54.291 52.037 -0.415 0.000 0.624 421 A CB -1.598 16.625 19.000 -1.294 0.000 0.822 421 A HN 0.236 nan 8.150 nan 0.000 0.444 422 A N -1.233 121.468 122.820 -0.198 0.000 1.898 422 A HA 0.002 4.324 4.320 0.003 0.000 0.216 422 A C 2.030 179.676 177.584 0.104 0.000 1.181 422 A CA 1.628 53.640 52.037 -0.042 0.000 0.620 422 A CB -0.745 18.231 19.000 -0.040 0.000 0.819 422 A HN 0.719 nan 8.150 nan 0.000 0.442 423 F N 1.372 121.308 119.950 -0.024 0.000 2.043 423 F HA -0.126 4.402 4.527 0.001 0.000 0.297 423 F C 2.300 178.141 175.800 0.069 0.000 1.121 423 F CA 1.760 59.773 58.000 0.021 0.000 1.199 423 F CB -0.962 38.035 39.000 -0.006 0.000 0.968 423 F HN 0.178 nan 8.300 nan 0.000 0.478 424 G N -1.529 107.164 108.800 -0.179 0.000 2.418 424 G HA2 -0.353 3.608 3.960 0.003 0.000 0.217 424 G HA3 -0.353 3.608 3.960 0.003 0.000 0.217 424 G C 1.645 176.558 174.900 0.022 0.000 1.158 424 G CA 0.926 45.890 45.100 -0.227 0.000 0.771 424 G HN 0.524 nan 8.290 nan 0.000 0.545 425 Y N 1.957 122.214 120.300 -0.071 0.000 2.181 425 Y HA 0.018 4.569 4.550 0.002 0.000 0.288 425 Y C 2.924 178.773 175.900 -0.085 0.000 1.146 425 Y CA 1.377 59.439 58.100 -0.064 0.000 1.164 425 Y CB -0.295 38.134 38.460 -0.050 0.000 0.982 425 Y HN 0.247 nan 8.280 nan 0.000 0.515 426 A N -0.860 122.040 122.820 0.134 0.000 1.933 426 A HA -0.137 4.184 4.320 0.003 0.000 0.218 426 A C 2.326 179.861 177.584 -0.081 0.000 1.175 426 A CA 1.808 53.882 52.037 0.062 0.000 0.628 426 A CB -1.271 17.784 19.000 0.093 0.000 0.814 426 A HN 0.327 nan 8.150 nan 0.000 0.444 427 V N -0.254 119.557 119.914 -0.172 0.000 2.343 427 V HA -0.187 3.935 4.120 0.003 0.000 0.247 427 V C 2.655 178.603 176.094 -0.243 0.000 1.051 427 V CA 2.050 64.194 62.300 -0.260 0.000 1.036 427 V CB -1.139 30.453 31.823 -0.385 0.000 0.654 427 V HN 0.622 nan 8.190 nan 0.000 0.451 428 G N -1.143 107.512 108.800 -0.242 0.000 2.712 428 G HA2 0.240 4.202 3.960 0.003 0.000 0.212 428 G HA3 0.240 4.202 3.960 0.003 0.000 0.212 428 G C 0.724 175.376 174.900 -0.413 0.000 1.142 428 G CA 0.683 45.488 45.100 -0.493 0.000 0.789 428 G HN 0.641 nan 8.290 nan 0.000 0.535 429 A N 0.575 123.184 122.820 -0.352 0.000 3.248 429 A HA 0.653 4.974 4.320 0.003 0.000 0.315 429 A C -1.502 176.025 177.584 -0.095 0.000 0.974 429 A CA -0.874 51.001 52.037 -0.270 0.000 0.939 429 A CB 0.997 19.745 19.000 -0.419 0.000 1.061 429 A HN 0.037 nan 8.150 nan 0.000 0.481 430 P HA -0.171 nan 4.420 nan 0.000 0.220 430 P C 1.376 178.672 177.300 -0.005 0.000 1.148 430 P CA 1.212 64.301 63.100 -0.019 0.000 0.803 430 P CB 0.305 31.999 31.700 -0.009 0.000 0.782 431 E N 0.218 120.407 120.200 -0.019 0.000 2.482 431 E HA -0.057 4.294 4.350 0.003 0.000 0.196 431 E C 0.442 177.047 176.600 0.008 0.000 1.047 431 E CA 0.531 56.926 56.400 -0.008 0.000 0.869 431 E CB -0.092 29.596 29.700 -0.021 0.000 0.836 431 E HN 0.265 nan 8.360 nan 0.000 0.520 432 R N 0.512 121.026 120.500 0.024 0.000 2.720 432 R HA 0.502 4.844 4.340 0.003 0.000 0.272 432 R C -0.434 175.907 176.300 0.068 0.000 0.991 432 R CA -1.084 55.050 56.100 0.057 0.000 1.010 432 R CB 1.163 31.529 30.300 0.110 0.000 1.141 432 R HN -0.154 nan 8.270 nan 0.000 0.494 433 R N 1.516 122.055 120.500 0.066 0.000 2.207 433 R HA 0.191 4.532 4.340 0.003 0.000 0.334 433 R C -1.019 175.325 176.300 0.074 0.000 1.013 433 R CA -0.221 55.918 56.100 0.065 0.000 0.858 433 R CB 0.292 30.625 30.300 0.054 0.000 1.094 433 R HN 0.521 nan 8.270 nan 0.000 0.457 434 N N 5.662 124.411 118.700 0.081 0.000 2.419 434 N HA 0.285 5.027 4.740 0.003 0.000 0.277 434 N C -0.638 174.905 175.510 0.055 0.000 1.006 434 N CA -0.371 52.717 53.050 0.065 0.000 0.923 434 N CB 1.532 40.082 38.487 0.105 0.000 1.140 434 N HN 0.348 nan 8.380 nan 0.000 0.488 435 I N 2.504 123.100 120.570 0.045 0.000 2.377 435 I HA 0.313 4.484 4.170 0.003 0.000 0.293 435 I C -0.045 176.118 176.117 0.077 0.000 0.987 435 I CA -0.829 60.534 61.300 0.106 0.000 1.185 435 I CB 1.399 39.495 38.000 0.160 0.000 1.341 435 I HN 0.294 nan 8.210 nan 0.000 0.455 436 L N 7.526 128.818 121.223 0.115 0.000 2.298 436 L HA 0.544 4.886 4.340 0.003 0.000 0.284 436 L C -0.636 176.334 176.870 0.167 0.000 1.013 436 L CA -0.258 54.635 54.840 0.088 0.000 0.824 436 L CB 1.322 43.413 42.059 0.054 0.000 1.221 436 L HN 0.625 nan 8.230 nan 0.000 0.418 437 M N 6.290 125.973 119.600 0.138 0.000 2.066 437 M HA 0.556 5.037 4.480 0.003 0.000 0.340 437 M C -1.671 174.697 176.300 0.113 0.000 1.053 437 M CA -0.440 54.947 55.300 0.144 0.000 0.983 437 M CB 1.093 33.751 32.600 0.096 0.000 1.520 437 M HN 0.548 nan 8.290 nan 0.000 0.428 438 V N 5.041 125.005 119.914 0.083 0.000 2.760 438 V HA 0.844 4.966 4.120 0.003 0.000 0.309 438 V C -0.042 176.051 176.094 -0.002 0.000 1.077 438 V CA -0.342 62.000 62.300 0.069 0.000 0.910 438 V CB 2.090 33.985 31.823 0.120 0.000 1.008 438 V HN 0.887 nan 8.190 nan 0.000 0.424 439 G N 3.590 112.394 108.800 0.007 0.000 2.539 439 G HA2 0.304 4.265 3.960 0.003 0.000 0.258 439 G HA3 0.304 4.265 3.960 0.003 0.000 0.258 439 G C 0.641 175.490 174.900 -0.086 0.000 1.202 439 G CA 0.407 45.480 45.100 -0.045 0.000 0.851 439 G HN 0.961 nan 8.290 nan 0.000 0.556 440 D N 0.464 120.742 120.400 -0.205 0.000 2.144 440 D HA -0.107 4.535 4.640 0.003 0.000 0.199 440 D C 2.197 178.440 176.300 -0.096 0.000 0.984 440 D CA 1.375 55.179 54.000 -0.328 0.000 0.834 440 D CB -0.936 39.589 40.800 -0.458 0.000 0.955 440 D HN 0.474 nan 8.370 nan 0.000 0.465 441 G N 0.234 109.034 108.800 -0.000 0.000 2.421 441 G HA2 -0.250 3.712 3.960 0.003 0.000 0.216 441 G HA3 -0.250 3.712 3.960 0.003 0.000 0.216 441 G C 1.873 176.905 174.900 0.220 0.000 1.171 441 G CA 1.123 46.343 45.100 0.200 0.000 0.775 441 G HN 0.366 nan 8.290 nan 0.000 0.543 442 S N 0.131 115.919 115.700 0.147 0.000 2.368 442 S HA -0.051 4.421 4.470 0.003 0.000 0.224 442 S C 1.872 176.555 174.600 0.138 0.000 1.029 442 S CA 0.804 59.074 58.200 0.116 0.000 0.988 442 S CB -0.348 62.909 63.200 0.094 0.000 0.838 442 S HN 0.376 nan 8.310 nan 0.000 0.462 443 F N 2.543 122.480 119.950 -0.023 0.000 2.202 443 F HA -0.144 4.385 4.527 0.003 0.000 0.301 443 F C 2.253 178.062 175.800 0.015 0.000 1.082 443 F CA 1.392 59.389 58.000 -0.005 0.000 1.313 443 F CB -0.345 38.616 39.000 -0.066 0.000 1.024 443 F HN 0.214 nan 8.300 nan 0.000 0.495 444 Q N -0.397 119.360 119.800 -0.072 0.000 2.297 444 Q HA -0.132 4.209 4.340 0.003 0.000 0.204 444 Q C 2.035 178.046 176.000 0.018 0.000 0.962 444 Q CA 1.106 56.783 55.803 -0.209 0.000 0.879 444 Q CB -0.145 28.366 28.738 -0.377 0.000 0.947 444 Q HN 0.404 nan 8.270 nan 0.000 0.462 445 L N -0.256 120.999 121.223 0.053 0.000 2.156 445 L HA -0.097 4.245 4.340 0.003 0.000 0.208 445 L C 2.002 178.942 176.870 0.117 0.000 1.095 445 L CA 1.708 56.621 54.840 0.121 0.000 0.770 445 L CB -0.106 42.053 42.059 0.167 0.000 0.914 445 L HN 0.263 nan 8.230 nan 0.000 0.439 446 T N -5.756 108.819 114.554 0.035 0.000 3.209 446 T HA 0.382 4.734 4.350 0.003 0.000 0.295 446 T C 1.515 176.143 174.700 -0.120 0.000 0.977 446 T CA 0.217 62.326 62.100 0.015 0.000 0.922 446 T CB 0.134 69.042 68.868 0.066 0.000 1.152 446 T HN 0.057 nan 8.240 nan 0.000 0.527 447 A N 2.893 125.552 122.820 -0.269 0.000 1.958 447 A HA -0.245 4.077 4.320 0.003 0.000 0.221 447 A C 2.482 180.009 177.584 -0.095 0.000 1.178 447 A CA 2.040 53.747 52.037 -0.551 0.000 0.642 447 A CB -0.697 17.980 19.000 -0.537 0.000 0.816 447 A HN 0.727 nan 8.150 nan 0.000 0.453 448 Q N -0.588 119.212 119.800 0.000 0.000 2.297 448 Q HA -0.216 4.126 4.340 0.003 0.000 0.208 448 Q C 1.263 177.029 176.000 -0.391 0.000 0.981 448 Q CA 1.824 57.553 55.803 -0.124 0.000 0.876 448 Q CB -0.486 28.221 28.738 -0.052 0.000 0.921 448 Q HN 0.590 nan 8.270 nan 0.000 0.446 449 E N 0.874 120.918 120.200 -0.261 0.000 2.409 449 E HA -0.043 4.308 4.350 0.003 0.000 0.198 449 E C 1.835 178.204 176.600 -0.385 0.000 1.024 449 E CA 0.451 56.642 56.400 -0.349 0.000 0.861 449 E CB -0.100 29.459 29.700 -0.235 0.000 0.788 449 E HN 0.263 nan 8.360 nan 0.000 0.521 450 V N 0.179 119.946 119.914 -0.246 0.000 2.594 450 V HA -0.269 3.852 4.120 0.003 0.000 0.253 450 V C 2.226 178.141 176.094 -0.299 0.000 1.069 450 V CA 1.579 63.829 62.300 -0.083 0.000 1.082 450 V CB -0.809 31.218 31.823 0.339 0.000 0.680 450 V HN 0.370 nan 8.190 nan 0.000 0.469 451 A N -0.494 121.834 122.820 -0.820 0.000 1.933 451 A HA -0.230 4.092 4.320 0.003 0.000 0.218 451 A C 2.217 179.596 177.584 -0.341 0.000 1.175 451 A CA 1.519 53.136 52.037 -0.699 0.000 0.628 451 A CB -0.361 18.100 19.000 -0.898 0.000 0.814 451 A HN 0.528 nan 8.150 nan 0.000 0.444 452 Q N -0.588 118.947 119.800 -0.442 0.000 2.119 452 Q HA -0.085 4.257 4.340 0.003 0.000 0.201 452 Q C 2.165 178.066 176.000 -0.164 0.000 0.972 452 Q CA 1.483 57.025 55.803 -0.435 0.000 0.847 452 Q CB -0.535 27.565 28.738 -1.064 0.000 0.903 452 Q HN 0.787 nan 8.270 nan 0.000 0.433 453 M N -0.080 119.445 119.600 -0.124 0.000 2.080 453 M HA -0.171 4.311 4.480 0.003 0.000 0.260 453 M C 2.296 178.666 176.300 0.117 0.000 1.068 453 M CA 1.269 56.668 55.300 0.164 0.000 1.109 453 M CB -0.497 32.199 32.600 0.160 0.000 1.342 453 M HN -0.022 nan 8.290 nan 0.000 0.405 454 V N 0.168 120.118 119.914 0.060 0.000 2.287 454 V HA -0.310 3.811 4.120 0.003 0.000 0.248 454 V C 2.420 178.557 176.094 0.071 0.000 1.053 454 V CA 2.134 64.481 62.300 0.078 0.000 1.027 454 V CB -0.871 31.007 31.823 0.091 0.000 0.646 454 V HN 0.473 nan 8.190 nan 0.000 0.447 455 R N -0.152 120.375 120.500 0.045 0.000 2.094 455 R HA -0.157 4.185 4.340 0.003 0.000 0.239 455 R C 2.032 178.385 176.300 0.089 0.000 1.137 455 R CA 1.823 57.958 56.100 0.057 0.000 0.943 455 R CB -0.262 30.059 30.300 0.035 0.000 0.850 455 R HN 0.460 nan 8.270 nan 0.000 0.433 456 L N 0.778 122.080 121.223 0.131 0.000 2.591 456 L HA 0.107 4.449 4.340 0.003 0.000 0.228 456 L C 0.090 177.027 176.870 0.111 0.000 1.133 456 L CA 0.281 55.203 54.840 0.137 0.000 0.880 456 L CB 0.004 42.187 42.059 0.206 0.000 1.033 456 L HN 0.230 nan 8.230 nan 0.000 0.450 457 K N 0.794 121.256 120.400 0.104 0.000 3.150 457 K HA -0.162 4.159 4.320 0.003 0.000 0.267 457 K C -0.525 176.128 176.600 0.089 0.000 1.028 457 K CA 0.351 56.690 56.287 0.086 0.000 0.753 457 K CB -1.862 30.678 32.500 0.067 0.000 1.288 457 K HN 0.289 nan 8.250 nan 0.000 0.473 458 L N 1.750 123.042 121.223 0.114 0.000 2.260 458 L HA 0.228 4.570 4.340 0.003 0.000 0.289 458 L C -1.409 175.519 176.870 0.096 0.000 1.057 458 L CA -1.970 52.937 54.840 0.110 0.000 0.811 458 L CB 0.398 42.550 42.059 0.155 0.000 1.184 458 L HN -0.072 nan 8.230 nan 0.000 0.429 459 P HA 0.061 nan 4.420 nan 0.000 0.226 459 P C -0.240 177.096 177.300 0.060 0.000 1.783 459 P CA -0.023 63.113 63.100 0.060 0.000 0.980 459 P CB 0.075 31.805 31.700 0.049 0.000 1.967 460 V N 3.315 123.272 119.914 0.072 0.000 2.461 460 V HA 0.184 4.305 4.120 0.003 0.000 0.275 460 V C 1.021 177.132 176.094 0.028 0.000 1.047 460 V CA -0.461 61.879 62.300 0.066 0.000 0.955 460 V CB 1.171 33.050 31.823 0.093 0.000 0.988 460 V HN 0.231 nan 8.190 nan 0.000 0.471 461 I N 6.397 126.972 120.570 0.008 0.000 2.312 461 I HA 0.376 4.547 4.170 0.003 0.000 0.291 461 I C -0.254 175.787 176.117 -0.127 0.000 1.031 461 I CA -0.023 61.227 61.300 -0.084 0.000 1.293 461 I CB 0.765 38.726 38.000 -0.064 0.000 1.403 461 I HN 0.434 nan 8.210 nan 0.000 0.484 462 I N 6.525 126.966 120.570 -0.216 0.000 2.330 462 I HA 0.278 4.450 4.170 0.003 0.000 0.289 462 I C -0.729 175.183 176.117 -0.341 0.000 1.001 462 I CA -0.427 60.778 61.300 -0.160 0.000 1.193 462 I CB 0.866 38.824 38.000 -0.070 0.000 1.345 462 I HN 0.354 nan 8.210 nan 0.000 0.461 463 F N 6.735 126.654 119.950 -0.052 0.000 2.335 463 F HA 0.269 4.797 4.527 0.002 0.000 0.365 463 F C 0.082 175.801 175.800 -0.135 0.000 1.122 463 F CA -0.475 57.480 58.000 -0.074 0.000 1.151 463 F CB 0.833 39.809 39.000 -0.039 0.000 1.282 463 F HN 0.309 nan 8.300 nan 0.000 0.513 464 L N 6.288 127.442 121.223 -0.114 0.000 2.270 464 L HA 0.373 4.714 4.340 0.003 0.000 0.286 464 L C -0.520 176.189 176.870 -0.269 0.000 1.059 464 L CA -0.397 54.265 54.840 -0.297 0.000 0.839 464 L CB 0.288 42.018 42.059 -0.548 0.000 1.221 464 L HN 0.364 nan 8.230 nan 0.000 0.431 465 I N 4.929 125.383 120.570 -0.192 0.000 2.311 465 I HA 0.078 4.249 4.170 0.003 0.000 0.297 465 I C 0.645 176.620 176.117 -0.236 0.000 1.131 465 I CA -0.109 61.099 61.300 -0.153 0.000 1.289 465 I CB -0.381 37.583 38.000 -0.060 0.000 1.446 465 I HN 0.511 nan 8.210 nan 0.000 0.524 466 N N 6.180 124.680 118.700 -0.334 0.000 2.663 466 N HA 0.010 4.752 4.740 0.003 0.000 0.250 466 N C 0.489 175.919 175.510 -0.133 0.000 1.129 466 N CA -0.110 52.735 53.050 -0.342 0.000 0.995 466 N CB 0.045 38.188 38.487 -0.575 0.000 1.324 466 N HN 0.462 nan 8.380 nan 0.000 0.512 467 N N 2.769 121.440 118.700 -0.049 0.000 2.321 467 N HA -0.012 4.730 4.740 0.003 0.000 0.242 467 N C -0.575 175.010 175.510 0.125 0.000 1.141 467 N CA -0.640 52.436 53.050 0.043 0.000 0.864 467 N CB -0.638 37.863 38.487 0.024 0.000 1.100 467 N HN 0.315 nan 8.380 nan 0.000 0.510 468 Y N 0.362 120.631 120.300 -0.052 0.000 3.001 468 Y HA -0.020 4.532 4.550 0.004 0.000 0.187 468 Y C 0.477 176.320 175.900 -0.095 0.000 1.462 468 Y CA 0.965 59.042 58.100 -0.040 0.000 0.936 468 Y CB -1.233 37.232 38.460 0.008 0.000 1.337 468 Y HN 0.762 nan 8.280 nan 0.000 0.428 469 G N 0.604 109.249 108.800 -0.258 0.000 2.334 469 G HA2 0.105 4.066 3.960 0.003 0.000 0.315 469 G HA3 0.105 4.066 3.960 0.003 0.000 0.315 469 G C -1.489 173.244 174.900 -0.278 0.000 1.284 469 G CA -0.645 44.189 45.100 -0.443 0.000 0.985 469 G HN 0.385 nan 8.290 nan 0.000 0.504 470 Y N 1.643 121.905 120.300 -0.062 0.000 2.691 470 Y HA 0.487 5.040 4.550 0.005 0.000 0.338 470 Y C 2.033 177.924 175.900 -0.014 0.000 1.148 470 Y CA 0.084 58.166 58.100 -0.031 0.000 1.430 470 Y CB 0.624 39.081 38.460 -0.005 0.000 1.303 470 Y HN 0.508 nan 8.280 nan 0.000 0.499 471 T N 2.550 117.172 114.554 0.114 0.000 2.737 471 T HA -0.182 4.169 4.350 0.003 0.000 0.265 471 T C 2.158 176.906 174.700 0.081 0.000 1.038 471 T CA 1.351 63.493 62.100 0.070 0.000 1.144 471 T CB -0.164 68.729 68.868 0.041 0.000 0.866 471 T HN 0.751 nan 8.240 nan 0.000 0.434 472 I N 0.979 121.604 120.570 0.092 0.000 2.248 472 I HA -0.239 3.932 4.170 0.003 0.000 0.248 472 I C 1.866 178.064 176.117 0.135 0.000 1.107 472 I CA 1.769 63.141 61.300 0.119 0.000 1.373 472 I CB -0.092 37.968 38.000 0.101 0.000 1.055 472 I HN 0.125 nan 8.210 nan 0.000 0.418 473 D N 0.016 120.493 120.400 0.128 0.000 2.149 473 D HA -0.151 4.490 4.640 0.003 0.000 0.201 473 D C 2.187 178.573 176.300 0.143 0.000 0.972 473 D CA 1.397 55.481 54.000 0.141 0.000 0.835 473 D CB -0.196 40.697 40.800 0.154 0.000 0.966 473 D HN 0.376 nan 8.370 nan 0.000 0.476 474 V N 0.655 120.637 119.914 0.112 0.000 2.490 474 V HA -0.176 3.945 4.120 0.003 0.000 0.250 474 V C 1.727 177.841 176.094 0.033 0.000 1.061 474 V CA 1.194 63.527 62.300 0.056 0.000 1.064 474 V CB -0.244 31.590 31.823 0.019 0.000 0.670 474 V HN 0.077 nan 8.190 nan 0.000 0.461 475 M N -0.950 118.676 119.600 0.043 0.000 2.595 475 M HA 0.202 4.684 4.480 0.003 0.000 0.248 475 M C 1.762 178.076 176.300 0.023 0.000 1.119 475 M CA 1.125 56.436 55.300 0.019 0.000 1.079 475 M CB -0.454 32.151 32.600 0.008 0.000 1.472 475 M HN 0.378 nan 8.290 nan 0.000 0.501 476 I N -1.804 118.801 120.570 0.058 0.000 2.685 476 I HA -0.067 4.105 4.170 0.003 0.000 0.251 476 I C 0.329 176.523 176.117 0.128 0.000 1.102 476 I CA 0.533 61.862 61.300 0.048 0.000 1.442 476 I CB 0.345 38.375 38.000 0.049 0.000 1.194 476 I HN 0.244 nan 8.210 nan 0.000 0.448 477 H N 0.349 119.448 119.070 0.049 0.000 3.289 477 H HA 0.216 4.774 4.556 0.004 0.000 0.330 477 H C -1.347 174.064 175.328 0.139 0.000 1.187 477 H CA -0.742 55.352 56.048 0.077 0.000 1.601 477 H CB 0.509 30.318 29.762 0.078 0.000 1.997 477 H HN -0.044 nan 8.280 nan 0.000 0.489 478 D N 2.657 122.938 120.400 -0.198 0.000 2.339 478 D HA 0.576 5.217 4.640 0.003 0.000 0.245 478 D C 0.432 176.554 176.300 -0.296 0.000 1.115 478 D CA 1.236 55.141 54.000 -0.158 0.000 0.917 478 D CB 1.176 41.886 40.800 -0.149 0.000 1.192 478 D HN 0.815 nan 8.370 nan 0.000 0.428 479 G N 1.351 109.860 108.800 -0.484 0.000 2.506 479 G HA2 0.262 4.224 3.960 0.003 0.000 0.292 479 G HA3 0.262 4.224 3.960 0.003 0.000 0.292 479 G C -2.374 172.003 174.900 -0.873 0.000 1.425 479 G CA -0.795 43.767 45.100 -0.896 0.000 0.788 479 G HN 0.299 nan 8.290 nan 0.000 0.490 480 P HA -0.072 nan 4.420 nan 0.000 0.225 480 P C 1.067 178.217 177.300 -0.249 0.000 1.148 480 P CA 1.016 63.915 63.100 -0.334 0.000 0.779 480 P CB -0.148 31.448 31.700 -0.173 0.000 0.780 481 Y N -1.066 119.258 120.300 0.039 0.000 2.616 481 Y HA 0.126 4.680 4.550 0.006 0.000 0.296 481 Y C 1.562 177.542 175.900 0.133 0.000 1.154 481 Y CA -0.054 58.091 58.100 0.076 0.000 1.325 481 Y CB -1.969 36.542 38.460 0.085 0.000 1.007 481 Y HN -0.110 nan 8.280 nan 0.000 0.542 482 N N 0.149 118.907 118.700 0.096 0.000 2.353 482 N HA -0.030 4.712 4.740 0.003 0.000 0.185 482 N C -0.560 174.840 175.510 -0.183 0.000 1.098 482 N CA 0.199 53.343 53.050 0.155 0.000 0.872 482 N CB -0.168 38.382 38.487 0.105 0.000 0.970 482 N HN 0.341 nan 8.380 nan 0.000 0.467 483 N N 1.276 119.840 118.700 -0.227 0.000 2.530 483 N HA 0.271 5.012 4.740 0.003 0.000 0.277 483 N C 0.389 175.650 175.510 -0.414 0.000 1.168 483 N CA -0.183 52.638 53.050 -0.381 0.000 0.979 483 N CB 1.510 39.821 38.487 -0.294 0.000 1.141 483 N HN 0.197 nan 8.380 nan 0.000 0.459 484 I N -2.864 117.388 120.570 -0.530 0.000 3.206 484 I HA 0.599 4.771 4.170 0.003 0.000 0.313 484 I C -0.215 175.792 176.117 -0.182 0.000 1.103 484 I CA -1.311 59.784 61.300 -0.343 0.000 0.985 484 I CB 1.717 39.475 38.000 -0.403 0.000 1.240 484 I HN 0.059 nan 8.210 nan 0.000 0.464 485 K N 2.758 123.160 120.400 0.002 0.000 2.285 485 K HA 0.229 4.551 4.320 0.003 0.000 0.286 485 K C -0.416 176.337 176.600 0.255 0.000 1.072 485 K CA -0.009 56.379 56.287 0.167 0.000 0.913 485 K CB 0.290 32.925 32.500 0.224 0.000 1.067 485 K HN 0.656 nan 8.250 nan 0.000 0.479 486 N N 3.414 122.337 118.700 0.371 0.000 2.441 486 N HA 0.102 4.843 4.740 0.003 0.000 0.251 486 N C -1.185 174.546 175.510 0.369 0.000 1.242 486 N CA 0.126 53.400 53.050 0.373 0.000 0.898 486 N CB 0.346 39.055 38.487 0.369 0.000 1.100 486 N HN 0.345 nan 8.380 nan 0.000 0.443 487 W N 0.550 121.676 121.300 -0.289 0.000 2.719 487 W HA 0.258 4.919 4.660 0.002 0.000 0.352 487 W C -0.125 176.068 176.519 -0.545 0.000 1.085 487 W CA -0.838 56.156 57.345 -0.585 0.000 1.187 487 W CB 0.372 29.208 29.460 -1.040 0.000 1.417 487 W HN 0.416 nan 8.180 nan 0.000 0.557 488 D N 1.267 121.612 120.400 -0.092 0.000 2.508 488 D HA 0.013 4.654 4.640 0.003 0.000 0.224 488 D C 0.655 176.943 176.300 -0.019 0.000 1.171 488 D CA 0.057 54.050 54.000 -0.013 0.000 1.006 488 D CB -0.171 40.622 40.800 -0.011 0.000 1.073 488 D HN 0.211 nan 8.370 nan 0.000 0.513 489 Y N 2.008 122.400 120.300 0.153 0.000 2.145 489 Y HA -0.163 4.388 4.550 0.002 0.000 0.286 489 Y C 2.557 178.468 175.900 0.018 0.000 1.145 489 Y CA 1.308 59.468 58.100 0.100 0.000 1.148 489 Y CB -0.590 37.824 38.460 -0.077 0.000 0.981 489 Y HN 0.470 nan 8.280 nan 0.000 0.507 490 A N 0.384 123.302 122.820 0.162 0.000 1.917 490 A HA -0.210 4.111 4.320 0.003 0.000 0.219 490 A C 2.563 180.175 177.584 0.047 0.000 1.182 490 A CA 2.056 54.145 52.037 0.086 0.000 0.633 490 A CB -1.579 17.481 19.000 0.101 0.000 0.819 490 A HN 0.502 nan 8.150 nan 0.000 0.448 491 G N -0.816 108.002 108.800 0.031 0.000 2.471 491 G HA2 -0.044 3.917 3.960 0.003 0.000 0.219 491 G HA3 -0.044 3.917 3.960 0.003 0.000 0.219 491 G C 1.365 176.216 174.900 -0.082 0.000 1.125 491 G CA 0.951 46.039 45.100 -0.020 0.000 0.775 491 G HN 0.478 nan 8.290 nan 0.000 0.548 492 L N 0.394 121.557 121.223 -0.099 0.000 2.191 492 L HA 0.004 4.346 4.340 0.003 0.000 0.212 492 L C 2.576 179.216 176.870 -0.384 0.000 1.103 492 L CA 1.326 55.997 54.840 -0.281 0.000 0.769 492 L CB -0.239 41.721 42.059 -0.165 0.000 0.908 492 L HN 0.089 nan 8.230 nan 0.000 0.438 493 M N -1.059 118.470 119.600 -0.119 0.000 2.086 493 M HA -0.136 4.345 4.480 0.003 0.000 0.261 493 M C 2.107 178.416 176.300 0.015 0.000 1.067 493 M CA 1.398 56.701 55.300 0.004 0.000 1.116 493 M CB -1.307 31.331 32.600 0.063 0.000 1.348 493 M HN 0.213 nan 8.290 nan 0.000 0.407 494 E N 0.165 120.356 120.200 -0.014 0.000 2.204 494 E HA -0.086 4.266 4.350 0.003 0.000 0.195 494 E C 2.352 178.949 176.600 -0.005 0.000 0.990 494 E CA 0.828 57.230 56.400 0.004 0.000 0.821 494 E CB -0.419 29.277 29.700 -0.006 0.000 0.750 494 E HN 0.302 nan 8.360 nan 0.000 0.477 495 V N 0.894 120.758 119.914 -0.083 0.000 2.295 495 V HA -0.225 3.897 4.120 0.003 0.000 0.246 495 V C 2.057 178.192 176.094 0.069 0.000 1.049 495 V CA 1.443 63.693 62.300 -0.084 0.000 1.024 495 V CB -0.529 31.157 31.823 -0.228 0.000 0.648 495 V HN 0.124 nan 8.190 nan 0.000 0.447 496 F N 0.816 120.789 119.950 0.038 0.000 2.234 496 F HA -0.074 4.455 4.527 0.003 0.000 0.299 496 F C 2.324 178.147 175.800 0.039 0.000 1.087 496 F CA 0.747 58.771 58.000 0.040 0.000 1.340 496 F CB -1.267 37.766 39.000 0.055 0.000 1.031 496 F HN 0.243 nan 8.300 nan 0.000 0.500 497 N N 0.299 119.128 118.700 0.216 0.000 2.084 497 N HA -0.108 4.634 4.740 0.003 0.000 0.190 497 N C 1.879 177.454 175.510 0.109 0.000 1.030 497 N CA 1.517 54.648 53.050 0.135 0.000 0.849 497 N CB -0.846 37.696 38.487 0.092 0.000 1.012 497 N HN 0.295 nan 8.380 nan 0.000 0.423 498 G N 1.024 109.880 108.800 0.094 0.000 2.283 498 G HA2 -0.339 3.623 3.960 0.003 0.000 0.280 498 G HA3 -0.339 3.623 3.960 0.003 0.000 0.280 498 G C -0.423 174.505 174.900 0.047 0.000 1.029 498 G CA 0.288 45.430 45.100 0.070 0.000 0.840 498 G HN 0.484 nan 8.290 nan 0.000 0.505 499 N N 0.083 118.807 118.700 0.040 0.000 2.359 499 N HA 0.363 5.104 4.740 0.003 0.000 0.261 499 N C 1.417 176.932 175.510 0.007 0.000 1.267 499 N CA 1.401 54.467 53.050 0.027 0.000 0.864 499 N CB 0.351 38.854 38.487 0.026 0.000 1.063 499 N HN 1.198 nan 8.380 nan 0.000 0.474 500 G N 0.486 109.285 108.800 -0.001 0.000 2.175 500 G HA2 -0.196 3.765 3.960 0.003 0.000 0.244 500 G HA3 -0.196 3.765 3.960 0.003 0.000 0.244 500 G C 0.530 175.397 174.900 -0.055 0.000 0.982 500 G CA -0.104 44.983 45.100 -0.023 0.000 0.641 500 G HN 0.829 nan 8.290 nan 0.000 0.527 501 G N -0.978 107.795 108.800 -0.045 0.000 2.882 501 G HA2 0.502 4.463 3.960 0.003 0.000 0.164 501 G HA3 0.502 4.463 3.960 0.003 0.000 0.164 501 G C 0.725 175.559 174.900 -0.111 0.000 1.429 501 G CA 0.245 45.281 45.100 -0.108 0.000 1.059 501 G HN 0.113 nan 8.290 nan 0.000 0.581 502 Y N 0.917 121.228 120.300 0.018 0.000 2.314 502 Y HA 0.089 4.641 4.550 0.003 0.000 0.293 502 Y C 1.421 177.333 175.900 0.020 0.000 1.129 502 Y CA 1.347 59.457 58.100 0.017 0.000 1.201 502 Y CB 0.047 38.516 38.460 0.015 0.000 0.999 502 Y HN 0.597 nan 8.280 nan 0.000 0.541 503 D N -2.265 118.236 120.400 0.168 0.000 3.096 503 D HA 0.522 5.163 4.640 0.003 0.000 0.277 503 D C -0.495 175.851 176.300 0.078 0.000 1.256 503 D CA -0.338 53.727 54.000 0.109 0.000 1.044 503 D CB 0.742 41.603 40.800 0.102 0.000 1.318 503 D HN -0.069 nan 8.370 nan 0.000 0.622 504 S N -2.451 113.291 115.700 0.071 0.000 2.705 504 S HA 0.874 5.346 4.470 0.003 0.000 0.280 504 S C -0.424 174.217 174.600 0.068 0.000 1.174 504 S CA -0.465 57.772 58.200 0.062 0.000 0.823 504 S CB 1.510 64.739 63.200 0.049 0.000 1.162 504 S HN 1.271 nan 8.310 nan 0.000 0.487 505 G N -1.278 107.562 108.800 0.066 0.000 2.632 505 G HA2 0.708 4.670 3.960 0.003 0.000 0.292 505 G HA3 0.708 4.670 3.960 0.003 0.000 0.292 505 G C -0.500 174.440 174.900 0.067 0.000 1.465 505 G CA -0.218 44.926 45.100 0.074 0.000 0.824 505 G HN 1.516 nan 8.290 nan 0.000 0.509 506 A N -0.072 122.789 122.820 0.069 0.000 2.589 506 A HA 0.699 5.021 4.320 0.003 0.000 0.283 506 A C 1.119 178.742 177.584 0.065 0.000 1.187 506 A CA 0.636 52.708 52.037 0.059 0.000 0.957 506 A CB -0.125 18.906 19.000 0.051 0.000 1.175 506 A HN 1.663 nan 8.150 nan 0.000 0.532 507 G N 0.287 109.138 108.800 0.085 0.000 2.554 507 G HA2 0.408 4.370 3.960 0.003 0.000 0.238 507 G HA3 0.408 4.370 3.960 0.003 0.000 0.238 507 G C -0.205 174.737 174.900 0.070 0.000 1.259 507 G CA -0.025 45.131 45.100 0.093 0.000 0.843 507 G HN 0.369 nan 8.290 nan 0.000 0.582 508 K N -0.001 120.433 120.400 0.056 0.000 2.422 508 K HA 0.563 4.885 4.320 0.003 0.000 0.251 508 K C -0.326 176.291 176.600 0.028 0.000 0.933 508 K CA -0.725 55.583 56.287 0.036 0.000 0.798 508 K CB 2.581 35.094 32.500 0.021 0.000 1.238 508 K HN 0.612 nan 8.250 nan 0.000 0.428 509 G N 2.737 111.552 108.800 0.024 0.000 2.544 509 G HA2 0.655 4.617 3.960 0.003 0.000 0.313 509 G HA3 0.655 4.617 3.960 0.003 0.000 0.313 509 G C -1.068 173.845 174.900 0.022 0.000 1.316 509 G CA -0.476 44.636 45.100 0.021 0.000 0.944 509 G HN 0.353 nan 8.290 nan 0.000 0.489 510 L N 1.267 122.499 121.223 0.015 0.000 2.388 510 L HA 0.589 4.930 4.340 0.003 0.000 0.264 510 L C -0.145 176.766 176.870 0.067 0.000 0.998 510 L CA -0.995 53.863 54.840 0.031 0.000 0.817 510 L CB 2.851 44.914 42.059 0.008 0.000 1.338 510 L HN 0.355 nan 8.230 nan 0.000 0.414 511 K N 1.371 121.839 120.400 0.113 0.000 2.203 511 K HA 0.855 5.176 4.320 0.003 0.000 0.251 511 K C -0.937 175.775 176.600 0.186 0.000 0.944 511 K CA -0.680 55.741 56.287 0.222 0.000 0.829 511 K CB 2.287 34.956 32.500 0.283 0.000 1.125 511 K HN 0.629 nan 8.250 nan 0.000 0.430 512 A N 2.501 125.484 122.820 0.271 0.000 2.499 512 A HA 0.283 4.605 4.320 0.003 0.000 0.280 512 A C -0.337 177.403 177.584 0.259 0.000 1.135 512 A CA -0.693 51.461 52.037 0.196 0.000 0.744 512 A CB 0.560 19.650 19.000 0.151 0.000 1.213 512 A HN 0.823 nan 8.150 nan 0.000 0.434 513 K N 0.727 121.210 120.400 0.138 0.000 2.358 513 K HA 0.161 4.482 4.320 0.003 0.000 0.200 513 K C 0.392 177.028 176.600 0.060 0.000 1.030 513 K CA 0.929 57.270 56.287 0.089 0.000 1.097 513 K CB 0.861 33.306 32.500 -0.092 0.000 0.862 513 K HN 0.811 nan 8.250 nan 0.000 0.534 514 T N -4.603 109.987 114.554 0.059 0.000 2.883 514 T HA 0.355 4.707 4.350 0.003 0.000 0.296 514 T C 1.137 175.869 174.700 0.053 0.000 1.117 514 T CA -0.604 61.522 62.100 0.044 0.000 1.006 514 T CB 1.746 70.629 68.868 0.024 0.000 1.191 514 T HN -0.011 nan 8.240 nan 0.000 0.508 515 G N 0.246 109.072 108.800 0.043 0.000 2.442 515 G HA2 0.056 4.018 3.960 0.003 0.000 0.219 515 G HA3 0.056 4.018 3.960 0.003 0.000 0.219 515 G C 1.431 176.357 174.900 0.044 0.000 1.141 515 G CA 0.858 45.984 45.100 0.044 0.000 0.763 515 G HN 1.133 nan 8.290 nan 0.000 0.554 516 G N 0.563 109.384 108.800 0.035 0.000 2.404 516 G HA2 -0.120 3.842 3.960 0.003 0.000 0.215 516 G HA3 -0.120 3.842 3.960 0.003 0.000 0.215 516 G C 1.601 176.525 174.900 0.039 0.000 1.174 516 G CA 1.010 46.130 45.100 0.033 0.000 0.780 516 G HN 0.517 nan 8.290 nan 0.000 0.537 517 E N -0.273 119.952 120.200 0.042 0.000 2.110 517 E HA -0.111 4.240 4.350 0.003 0.000 0.193 517 E C 2.381 179.020 176.600 0.065 0.000 0.988 517 E CA 0.715 57.143 56.400 0.048 0.000 0.804 517 E CB -0.166 29.562 29.700 0.047 0.000 0.745 517 E HN 0.334 nan 8.360 nan 0.000 0.458 518 L N 1.124 122.395 121.223 0.080 0.000 2.017 518 L HA -0.131 4.211 4.340 0.003 0.000 0.208 518 L C 2.218 179.148 176.870 0.100 0.000 1.073 518 L CA 2.062 56.966 54.840 0.106 0.000 0.745 518 L CB -0.791 41.340 42.059 0.119 0.000 0.894 518 L HN 0.028 nan 8.230 nan 0.000 0.432 519 A N -0.626 122.240 122.820 0.077 0.000 1.883 519 A HA -0.292 4.030 4.320 0.003 0.000 0.217 519 A C 2.280 179.900 177.584 0.060 0.000 1.186 519 A CA 1.929 54.007 52.037 0.068 0.000 0.624 519 A CB -0.841 18.189 19.000 0.050 0.000 0.822 519 A HN 0.568 nan 8.150 nan 0.000 0.444 520 E N 0.089 120.318 120.200 0.049 0.000 2.077 520 E HA -0.069 4.283 4.350 0.003 0.000 0.193 520 E C 1.985 178.607 176.600 0.037 0.000 0.989 520 E CA 1.631 58.054 56.400 0.038 0.000 0.800 520 E CB -0.449 29.270 29.700 0.032 0.000 0.746 520 E HN 0.486 nan 8.360 nan 0.000 0.452 521 A N 0.424 123.269 122.820 0.042 0.000 1.898 521 A HA -0.100 4.222 4.320 0.003 0.000 0.216 521 A C 2.343 179.934 177.584 0.013 0.000 1.181 521 A CA 1.324 53.376 52.037 0.024 0.000 0.620 521 A CB -0.646 18.369 19.000 0.025 0.000 0.819 521 A HN 0.359 nan 8.150 nan 0.000 0.442 522 I N -0.305 120.296 120.570 0.051 0.000 2.264 522 I HA -0.302 3.869 4.170 0.003 0.000 0.248 522 I C 2.364 178.509 176.117 0.047 0.000 1.111 522 I CA 1.663 63.005 61.300 0.070 0.000 1.382 522 I CB -0.224 37.869 38.000 0.154 0.000 1.060 522 I HN 0.346 nan 8.210 nan 0.000 0.418 523 K N 0.085 120.511 120.400 0.044 0.000 2.097 523 K HA -0.083 4.238 4.320 0.003 0.000 0.205 523 K C 2.019 178.633 176.600 0.023 0.000 1.050 523 K CA 1.041 57.349 56.287 0.035 0.000 0.938 523 K CB -0.177 32.343 32.500 0.033 0.000 0.718 523 K HN 0.157 nan 8.250 nan 0.000 0.442 524 V N 1.698 121.622 119.914 0.016 0.000 2.358 524 V HA -0.241 3.881 4.120 0.003 0.000 0.246 524 V C 2.431 178.527 176.094 0.002 0.000 1.047 524 V CA 2.005 64.311 62.300 0.010 0.000 1.035 524 V CB -0.714 31.113 31.823 0.008 0.000 0.658 524 V HN 0.344 nan 8.190 nan 0.000 0.452 525 A N -0.126 122.685 122.820 -0.014 0.000 1.883 525 A HA -0.204 4.118 4.320 0.003 0.000 0.217 525 A C 2.249 179.830 177.584 -0.005 0.000 1.186 525 A CA 2.001 54.018 52.037 -0.032 0.000 0.624 525 A CB -0.633 18.312 19.000 -0.092 0.000 0.822 525 A HN 0.485 nan 8.150 nan 0.000 0.444 526 L N -0.886 120.344 121.223 0.012 0.000 2.012 526 L HA -0.247 4.095 4.340 0.003 0.000 0.210 526 L C 3.077 179.961 176.870 0.023 0.000 1.073 526 L CA 1.277 56.132 54.840 0.026 0.000 0.748 526 L CB -0.490 41.590 42.059 0.036 0.000 0.891 526 L HN 0.462 nan 8.230 nan 0.000 0.431 527 A N -0.670 122.162 122.820 0.020 0.000 2.015 527 A HA -0.167 4.154 4.320 0.003 0.000 0.219 527 A C 1.266 178.862 177.584 0.020 0.000 1.163 527 A CA 0.890 52.939 52.037 0.020 0.000 0.646 527 A CB -0.599 18.412 19.000 0.019 0.000 0.806 527 A HN 0.417 nan 8.150 nan 0.000 0.448 528 N N 1.187 119.898 118.700 0.018 0.000 2.605 528 N HA 0.088 4.830 4.740 0.003 0.000 0.258 528 N C 0.659 176.185 175.510 0.026 0.000 1.156 528 N CA 0.794 53.856 53.050 0.021 0.000 1.008 528 N CB 0.239 38.737 38.487 0.018 0.000 1.354 528 N HN 0.293 nan 8.380 nan 0.000 0.509 529 T N -1.796 112.775 114.554 0.029 0.000 3.122 529 T HA 0.156 4.507 4.350 0.003 0.000 0.250 529 T C 0.331 175.054 174.700 0.038 0.000 1.067 529 T CA -0.165 61.955 62.100 0.033 0.000 0.966 529 T CB 0.205 69.091 68.868 0.030 0.000 1.002 529 T HN 0.197 nan 8.240 nan 0.000 0.542 530 D N 1.199 121.622 120.400 0.039 0.000 2.367 530 D HA 0.320 4.962 4.640 0.003 0.000 0.207 530 D C 1.103 177.435 176.300 0.053 0.000 1.034 530 D CA 0.367 54.393 54.000 0.043 0.000 0.861 530 D CB 0.815 41.638 40.800 0.038 0.000 0.943 530 D HN 0.638 nan 8.370 nan 0.000 0.515 531 G N 0.737 109.570 108.800 0.056 0.000 2.441 531 G HA2 0.330 4.291 3.960 0.003 0.000 0.294 531 G HA3 0.330 4.291 3.960 0.003 0.000 0.294 531 G C -3.123 171.818 174.900 0.068 0.000 1.393 531 G CA -0.941 44.201 45.100 0.069 0.000 0.796 531 G HN -0.294 nan 8.290 nan 0.000 0.494 532 P HA 0.353 nan 4.420 nan 0.000 0.272 532 P C -0.556 176.776 177.300 0.053 0.000 1.223 532 P CA 0.221 63.367 63.100 0.077 0.000 0.784 532 P CB 1.172 32.941 31.700 0.115 0.000 0.923 533 T N 2.865 117.425 114.554 0.011 0.000 2.847 533 T HA 0.410 4.761 4.350 0.003 0.000 0.291 533 T C -0.272 174.379 174.700 -0.081 0.000 0.998 533 T CA -0.430 61.654 62.100 -0.026 0.000 0.967 533 T CB 0.644 69.481 68.868 -0.051 0.000 0.954 533 T HN 0.294 nan 8.240 nan 0.000 0.441 534 L N 5.044 126.232 121.223 -0.059 0.000 2.272 534 L HA 0.637 4.979 4.340 0.003 0.000 0.289 534 L C -0.997 175.791 176.870 -0.137 0.000 1.032 534 L CA -0.755 54.018 54.840 -0.112 0.000 0.810 534 L CB 0.376 42.398 42.059 -0.061 0.000 1.205 534 L HN 0.645 nan 8.230 nan 0.000 0.422 535 I N 5.132 125.567 120.570 -0.224 0.000 2.330 535 I HA 0.234 4.405 4.170 0.003 0.000 0.286 535 I C 0.012 176.053 176.117 -0.127 0.000 1.025 535 I CA -0.333 60.869 61.300 -0.163 0.000 1.197 535 I CB 1.396 39.257 38.000 -0.233 0.000 1.358 535 I HN 0.623 nan 8.210 nan 0.000 0.467 536 E N 6.314 126.464 120.200 -0.083 0.000 2.003 536 E HA 0.186 4.538 4.350 0.003 0.000 0.279 536 E C -1.023 175.476 176.600 -0.168 0.000 1.132 536 E CA -0.522 55.769 56.400 -0.180 0.000 0.888 536 E CB 0.497 30.130 29.700 -0.113 0.000 1.056 536 E HN 0.618 nan 8.360 nan 0.000 0.399 537 C N 5.770 124.960 119.300 -0.183 0.000 2.325 537 C HA 0.336 4.798 4.460 0.003 0.000 0.347 537 C C -0.257 174.635 174.990 -0.163 0.000 1.263 537 C CA -0.804 58.189 59.018 -0.041 0.000 1.806 537 C CB -1.035 26.731 27.740 0.043 0.000 2.405 537 C HN 0.574 nan 8.230 nan 0.000 0.537 538 F N 4.880 124.842 119.950 0.021 0.000 2.391 538 F HA 0.638 5.167 4.527 0.003 0.000 0.359 538 F C 0.649 176.459 175.800 0.016 0.000 1.122 538 F CA -0.465 57.546 58.000 0.018 0.000 1.120 538 F CB 0.355 39.364 39.000 0.016 0.000 1.142 538 F HN 0.501 nan 8.300 nan 0.000 0.483 539 I N -0.584 120.068 120.570 0.137 0.000 3.264 539 I HA 0.964 5.135 4.170 0.003 0.000 0.315 539 I C 0.100 176.269 176.117 0.087 0.000 1.154 539 I CA -1.388 59.970 61.300 0.097 0.000 0.962 539 I CB 1.719 39.752 38.000 0.056 0.000 1.265 539 I HN 0.507 nan 8.210 nan 0.000 0.463 540 G N 0.647 109.487 108.800 0.065 0.000 2.448 540 G HA2 0.312 4.274 3.960 0.003 0.000 0.285 540 G HA3 0.312 4.274 3.960 0.003 0.000 0.285 540 G C 0.386 175.317 174.900 0.050 0.000 1.176 540 G CA -0.614 44.522 45.100 0.060 0.000 0.852 540 G HN 0.942 nan 8.290 nan 0.000 0.530 541 R N 0.187 120.722 120.500 0.057 0.000 2.091 541 R HA -0.113 4.228 4.340 0.003 0.000 0.238 541 R C 1.926 178.239 176.300 0.022 0.000 1.136 541 R CA 1.929 58.054 56.100 0.042 0.000 0.959 541 R CB -0.142 30.184 30.300 0.044 0.000 0.856 541 R HN 0.525 nan 8.270 nan 0.000 0.437 542 E N 0.813 121.024 120.200 0.017 0.000 2.204 542 E HA -0.114 4.238 4.350 0.003 0.000 0.194 542 E C -0.041 176.559 176.600 0.000 0.000 0.989 542 E CA 0.846 57.248 56.400 0.003 0.000 0.824 542 E CB -0.178 29.523 29.700 0.001 0.000 0.756 542 E HN 0.269 nan 8.360 nan 0.000 0.477 543 D N 0.394 120.799 120.400 0.009 0.000 2.541 543 D HA -0.012 4.630 4.640 0.003 0.000 0.231 543 D C -0.651 175.651 176.300 0.004 0.000 1.163 543 D CA -0.123 53.881 54.000 0.007 0.000 1.077 543 D CB -0.738 40.073 40.800 0.017 0.000 1.110 543 D HN 0.142 nan 8.370 nan 0.000 0.499 544 C N 0.793 120.086 119.300 -0.011 0.000 2.973 544 C HA 0.846 5.307 4.460 0.003 0.000 0.329 544 C C 0.740 175.706 174.990 -0.040 0.000 1.327 544 C CA -0.745 58.262 59.018 -0.019 0.000 1.632 544 C CB 0.715 28.436 27.740 -0.031 0.000 2.098 544 C HN 0.491 nan 8.230 nan 0.000 0.469 545 T N -0.803 113.721 114.554 -0.049 0.000 2.937 545 T HA 0.160 4.511 4.350 0.003 0.000 0.316 545 T C 0.939 175.560 174.700 -0.131 0.000 1.079 545 T CA 0.723 62.782 62.100 -0.067 0.000 1.131 545 T CB 0.410 69.256 68.868 -0.037 0.000 1.000 545 T HN 0.959 nan 8.240 nan 0.000 0.549 546 E N 1.102 121.241 120.200 -0.101 0.000 2.265 546 E HA -0.206 4.145 4.350 0.003 0.000 0.196 546 E C 1.438 177.934 176.600 -0.174 0.000 0.996 546 E CA 1.123 57.457 56.400 -0.111 0.000 0.832 546 E CB -0.192 29.466 29.700 -0.071 0.000 0.756 546 E HN 0.811 nan 8.360 nan 0.000 0.491 547 E N 1.046 121.110 120.200 -0.225 0.000 2.047 547 E HA -0.140 4.212 4.350 0.003 0.000 0.191 547 E C 1.909 178.077 176.600 -0.721 0.000 0.987 547 E CA 0.892 57.088 56.400 -0.340 0.000 0.799 547 E CB -0.235 29.374 29.700 -0.153 0.000 0.752 547 E HN 0.214 nan 8.360 nan 0.000 0.449 548 L N 0.381 120.954 121.223 -1.082 0.000 2.042 548 L HA -0.180 4.162 4.340 0.003 0.000 0.210 548 L C 1.984 178.637 176.870 -0.362 0.000 1.076 548 L CA 1.488 55.679 54.840 -1.082 0.000 0.749 548 L CB -0.457 41.190 42.059 -0.687 0.000 0.893 548 L HN 0.027 nan 8.230 nan 0.000 0.432 549 V N -0.149 119.611 119.914 -0.256 0.000 2.255 549 V HA -0.328 3.794 4.120 0.003 0.000 0.247 549 V C 2.588 178.616 176.094 -0.109 0.000 1.051 549 V CA 2.359 64.578 62.300 -0.134 0.000 1.018 549 V CB -0.840 30.919 31.823 -0.107 0.000 0.641 549 V HN 0.471 nan 8.190 nan 0.000 0.445 550 K N -1.178 119.149 120.400 -0.122 0.000 2.001 550 K HA -0.231 4.090 4.320 0.003 0.000 0.208 550 K C 1.986 178.541 176.600 -0.075 0.000 1.048 550 K CA 1.965 58.198 56.287 -0.089 0.000 0.932 550 K CB -0.387 32.064 32.500 -0.081 0.000 0.715 550 K HN 0.582 nan 8.250 nan 0.000 0.437 551 W N 1.645 122.765 121.300 -0.300 0.000 2.338 551 W HA -0.152 4.509 4.660 0.001 0.000 0.304 551 W C 1.972 178.378 176.519 -0.189 0.000 1.212 551 W CA 2.061 59.237 57.345 -0.281 0.000 1.264 551 W CB -0.619 28.639 29.460 -0.338 0.000 1.142 551 W HN 0.114 nan 8.180 nan 0.000 0.512 552 G N 0.332 109.098 108.800 -0.057 0.000 2.422 552 G HA2 -0.277 3.684 3.960 0.003 0.000 0.218 552 G HA3 -0.277 3.684 3.960 0.003 0.000 0.218 552 G C 1.463 176.226 174.900 -0.229 0.000 1.146 552 G CA 1.164 46.158 45.100 -0.176 0.000 0.769 552 G HN 0.330 nan 8.290 nan 0.000 0.547 553 K N -0.328 119.975 120.400 -0.162 0.000 2.103 553 K HA 0.051 4.372 4.320 0.003 0.000 0.204 553 K C 2.684 179.190 176.600 -0.156 0.000 1.052 553 K CA 0.579 56.792 56.287 -0.122 0.000 0.945 553 K CB -0.060 32.392 32.500 -0.080 0.000 0.722 553 K HN -0.025 nan 8.250 nan 0.000 0.443 554 R N 0.849 121.217 120.500 -0.219 0.000 2.075 554 R HA -0.037 4.304 4.340 0.003 0.000 0.232 554 R C 2.171 178.295 176.300 -0.293 0.000 1.126 554 R CA 0.773 56.741 56.100 -0.219 0.000 0.963 554 R CB -0.867 29.298 30.300 -0.225 0.000 0.858 554 R HN -0.020 nan 8.270 nan 0.000 0.435 555 V N 0.607 120.207 119.914 -0.522 0.000 2.295 555 V HA -0.250 3.871 4.120 0.003 0.000 0.246 555 V C 2.262 178.205 176.094 -0.251 0.000 1.049 555 V CA 2.013 64.002 62.300 -0.517 0.000 1.024 555 V CB -0.852 30.399 31.823 -0.953 0.000 0.648 555 V HN 0.419 nan 8.190 nan 0.000 0.447 556 A N -0.218 122.477 122.820 -0.208 0.000 1.908 556 A HA -0.133 4.188 4.320 0.003 0.000 0.218 556 A C 2.336 179.884 177.584 -0.061 0.000 1.181 556 A CA 2.183 54.163 52.037 -0.095 0.000 0.627 556 A CB -0.691 18.284 19.000 -0.041 0.000 0.818 556 A HN 0.600 nan 8.150 nan 0.000 0.445 557 A N -0.727 122.057 122.820 -0.060 0.000 2.016 557 A HA 0.371 4.693 4.320 0.003 0.000 0.217 557 A C 2.360 179.945 177.584 0.002 0.000 1.162 557 A CA 1.504 53.527 52.037 -0.023 0.000 0.662 557 A CB -0.652 18.337 19.000 -0.018 0.000 0.812 557 A HN 0.892 nan 8.150 nan 0.000 0.450 558 A N 0.641 123.460 122.820 -0.002 0.000 1.872 558 A HA -0.125 4.196 4.320 0.003 0.000 0.214 558 A C 1.868 179.495 177.584 0.072 0.000 1.187 558 A CA 1.533 53.616 52.037 0.076 0.000 0.614 558 A CB -0.545 18.489 19.000 0.056 0.000 0.826 558 A HN 0.487 nan 8.150 nan 0.000 0.442 559 N N 0.802 119.511 118.700 0.014 0.000 2.104 559 N HA -0.136 4.605 4.740 0.003 0.000 0.190 559 N C 1.831 177.338 175.510 -0.004 0.000 1.024 559 N CA 1.944 54.997 53.050 0.005 0.000 0.853 559 N CB -0.401 38.068 38.487 -0.030 0.000 1.008 559 N HN 0.616 nan 8.380 nan 0.000 0.424 560 S N 0.354 116.045 115.700 -0.015 0.000 2.556 560 S HA 0.050 4.521 4.470 0.003 0.000 0.216 560 S C 0.574 175.172 174.600 -0.003 0.000 0.970 560 S CA -0.638 57.547 58.200 -0.024 0.000 0.912 560 S CB 0.018 63.193 63.200 -0.042 0.000 0.790 560 S HN 0.333 nan 8.310 nan 0.000 0.504 561 R N 1.850 122.360 120.500 0.017 0.000 2.583 561 R HA 0.134 4.476 4.340 0.003 0.000 0.274 561 R C -0.679 175.627 176.300 0.010 0.000 0.998 561 R CA -0.024 56.089 56.100 0.021 0.000 1.081 561 R CB 0.126 30.450 30.300 0.041 0.000 0.940 561 R HN 0.157 nan 8.270 nan 0.000 0.413 562 K N 3.475 123.878 120.400 0.005 0.000 2.355 562 K HA 0.150 4.472 4.320 0.003 0.000 0.270 562 K C -1.952 174.646 176.600 -0.003 0.000 1.003 562 K CA -1.372 54.914 56.287 -0.001 0.000 0.957 562 K CB 0.220 32.719 32.500 -0.001 0.000 0.939 562 K HN 0.533 nan 8.250 nan 0.000 0.482 563 P HA -0.052 nan 4.420 nan 0.000 0.264 563 P C -0.811 176.483 177.300 -0.010 0.000 1.183 563 P CA -0.086 63.010 63.100 -0.008 0.000 0.763 563 P CB 0.431 32.126 31.700 -0.009 0.000 0.807 564 V N 3.257 123.163 119.914 -0.014 0.000 2.743 564 V HA 0.139 4.261 4.120 0.003 0.000 0.301 564 V C 0.795 176.879 176.094 -0.016 0.000 1.057 564 V CA -0.662 61.628 62.300 -0.017 0.000 1.006 564 V CB 0.831 32.640 31.823 -0.024 0.000 1.024 564 V HN 0.514 nan 8.190 nan 0.000 0.473 565 N N 2.750 121.441 118.700 -0.015 0.000 2.483 565 N HA 0.202 4.943 4.740 0.003 0.000 0.264 565 N C -0.480 175.020 175.510 -0.016 0.000 1.197 565 N CA -0.018 53.023 53.050 -0.014 0.000 0.927 565 N CB 0.732 39.212 38.487 -0.012 0.000 1.065 565 N HN 0.591 nan 8.380 nan 0.000 0.461 566 K N 0.000 120.391 120.400 -0.015 0.000 2.780 566 K HA 0.000 4.322 4.320 0.003 0.000 0.191 566 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 566 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543