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 3ae2_1_A DATA FIRST_RESID 10 DATA SEQUENCE STQYPVVDHE FDAVVVGAGG AGLRAAFGLS EAGFNTACVT KLFPTRSHTV DATA SEQUENCE AAQGGINAAL GNMEEDNWRW HFYDTVKGSD WLGDQDAIHY MTEQAPASVV DATA SEQUENCE ELENYGMPFS RTEDGKIYQR AFGGQSLKFG KGGQAHRCCC VADRTGHSLL DATA SEQUENCE HTLYGRSLRY DTSYFVEYFA LDLLMENGEC RGVIALCIED GSIHRIRARN DATA SEQUENCE TVVATGGYGR TYFSCTSAHT STGDGTAMVT RAGLPCQDLE FVQFHPTGIY DATA SEQUENCE GAGCLITEGC RGEGGILINS QGERFMERYA PVAKDLASRD VVSRSMTLEI DATA SEQUENCE REGRGCGPEK DHVYLQLHHL PPEQLAVRLP GISETAMIFA GVDVTKEPIP DATA SEQUENCE VLPTVHYNMG GIPTNYKGQV LRHVNGQDQV VPGLYACGEA ACASVHGANR DATA SEQUENCE LGANSLLDLV VFGRACALSI AESCRPGDKV PSIKPNAGEE SVMNLDKLRF DATA SEQUENCE ANGTIRTSEL RLSMQKSMQS HAAVFRVGSV LQEGCEKILR LYGDLQHLKT DATA SEQUENCE FDRGMVWNTD LVETLELQNL MLCALQTIYG AEARKESRGA HAREDFKERV DATA SEQUENCE DEYDYSKPIQ GQQKKPFQEH WRKHTLSYVD VKTGKVSLEY RPVIDKTLNE DATA SEQUENCE ADCATVPPAI RSY 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.689 174.600 0.148 0.000 1.055 10 S CA 0.000 58.290 58.200 0.150 0.000 1.107 10 S CB 0.000 63.262 63.200 0.104 0.000 0.593 11 T N 0.600 115.226 114.554 0.121 0.000 8.985 11 T HA -0.332 4.073 4.350 0.091 0.000 0.339 11 T C 1.066 175.802 174.700 0.061 0.000 1.929 11 T CA 2.129 64.274 62.100 0.075 0.000 2.929 11 T CB -0.876 68.019 68.868 0.045 0.000 2.454 11 T HN 0.635 nan 8.240 nan 0.000 1.140 12 Q N -0.651 119.207 119.800 0.096 0.000 2.319 12 Q HA 0.238 4.633 4.340 0.091 0.000 0.202 12 Q C -0.724 175.141 176.000 -0.226 0.000 0.896 12 Q CA 0.147 55.920 55.803 -0.051 0.000 0.942 12 Q CB 0.503 29.206 28.738 -0.057 0.000 1.083 12 Q HN 0.671 nan 8.270 nan 0.000 0.510 13 Y N 1.044 121.355 120.300 0.020 0.000 2.338 13 Y HA 0.375 4.980 4.550 0.091 0.000 0.333 13 Y C -2.132 173.767 175.900 -0.002 0.000 0.968 13 Y CA -2.929 55.179 58.100 0.012 0.000 1.123 13 Y CB 1.323 39.791 38.460 0.014 0.000 1.165 13 Y HN 0.063 nan 8.280 nan 0.000 0.452 14 P HA 0.107 nan 4.420 nan 0.000 0.270 14 P C -0.760 176.552 177.300 0.021 0.000 1.242 14 P CA -0.109 63.020 63.100 0.047 0.000 0.768 14 P CB 0.741 32.455 31.700 0.022 0.000 0.820 15 V N 2.711 122.630 119.914 0.009 0.000 2.318 15 V HA 0.338 4.513 4.120 0.091 0.000 0.271 15 V C 0.130 176.191 176.094 -0.055 0.000 1.030 15 V CA -0.847 61.440 62.300 -0.022 0.000 0.844 15 V CB 1.162 32.991 31.823 0.010 0.000 1.015 15 V HN 0.194 nan 8.190 nan 0.000 0.460 16 V N 4.108 123.946 119.914 -0.127 0.000 2.370 16 V HA 0.424 4.599 4.120 0.091 0.000 0.279 16 V C -0.112 175.957 176.094 -0.041 0.000 1.029 16 V CA -0.341 61.898 62.300 -0.102 0.000 0.870 16 V CB 1.246 33.012 31.823 -0.096 0.000 0.984 16 V HN 0.832 nan 8.190 nan 0.000 0.451 17 D N 3.230 123.571 120.400 -0.099 0.000 2.225 17 D HA 0.398 5.093 4.640 0.091 0.000 0.248 17 D C -0.344 175.849 176.300 -0.179 0.000 1.096 17 D CA -0.099 53.873 54.000 -0.048 0.000 0.863 17 D CB 0.948 41.738 40.800 -0.017 0.000 1.156 17 D HN 0.561 nan 8.370 nan 0.000 0.450 18 H N 0.963 120.130 119.070 0.163 0.000 2.622 18 H HA 0.346 4.957 4.556 0.092 0.000 0.363 18 H C -0.594 174.812 175.328 0.130 0.000 1.151 18 H CA -0.513 55.657 56.048 0.203 0.000 1.184 18 H CB 2.362 32.377 29.762 0.423 0.000 1.643 18 H HN 0.379 nan 8.280 nan 0.000 0.531 19 E N 2.543 122.768 120.200 0.041 0.000 2.216 19 E HA 0.377 4.782 4.350 0.091 0.000 0.260 19 E C -1.498 174.902 176.600 -0.333 0.000 0.880 19 E CA -0.372 55.993 56.400 -0.058 0.000 0.765 19 E CB 0.965 30.614 29.700 -0.085 0.000 1.174 19 E HN 0.289 nan 8.360 nan 0.000 0.417 20 F N 1.431 121.420 119.950 0.065 0.000 2.629 20 F HA 0.257 4.839 4.527 0.092 0.000 0.316 20 F C 1.013 176.846 175.800 0.054 0.000 1.081 20 F CA -0.777 57.257 58.000 0.057 0.000 0.954 20 F CB 1.708 40.731 39.000 0.039 0.000 1.337 20 F HN 0.380 nan 8.300 nan 0.000 0.474 21 D N 0.712 121.283 120.400 0.285 0.000 2.162 21 D HA 0.192 4.887 4.640 0.091 0.000 0.203 21 D C 0.102 176.521 176.300 0.198 0.000 0.967 21 D CA 1.112 55.259 54.000 0.244 0.000 0.840 21 D CB 0.325 41.322 40.800 0.328 0.000 0.972 21 D HN 0.428 nan 8.370 nan 0.000 0.482 22 A N -0.216 122.700 122.820 0.159 0.000 2.520 22 A HA 0.564 4.939 4.320 0.091 0.000 0.298 22 A C -1.244 176.300 177.584 -0.066 0.000 1.051 22 A CA -0.560 51.481 52.037 0.006 0.000 0.690 22 A CB 1.858 20.793 19.000 -0.108 0.000 1.281 22 A HN -0.120 nan 8.150 nan 0.000 0.402 23 V N 1.781 121.624 119.914 -0.117 0.000 2.448 23 V HA 0.519 4.694 4.120 0.091 0.000 0.295 23 V C -0.448 175.536 176.094 -0.183 0.000 1.025 23 V CA -0.596 61.581 62.300 -0.205 0.000 0.859 23 V CB 1.638 33.337 31.823 -0.206 0.000 0.988 23 V HN 0.689 nan 8.190 nan 0.000 0.431 24 V N 5.470 125.258 119.914 -0.211 0.000 2.370 24 V HA 0.363 4.538 4.120 0.091 0.000 0.283 24 V C -0.048 175.950 176.094 -0.159 0.000 1.023 24 V CA -0.594 61.605 62.300 -0.168 0.000 0.857 24 V CB 1.800 33.525 31.823 -0.163 0.000 0.985 24 V HN 0.621 nan 8.190 nan 0.000 0.443 25 V N 4.639 124.475 119.914 -0.129 0.000 2.334 25 V HA 0.836 5.011 4.120 0.091 0.000 0.267 25 V C 0.663 176.703 176.094 -0.091 0.000 1.040 25 V CA 0.402 62.629 62.300 -0.123 0.000 0.866 25 V CB 0.426 32.172 31.823 -0.128 0.000 1.019 25 V HN 1.232 nan 8.190 nan 0.000 0.468 26 G N 3.974 112.730 108.800 -0.072 0.000 2.957 26 G HA2 0.389 4.404 3.960 0.091 0.000 0.636 26 G HA3 0.389 4.404 3.960 0.091 0.000 0.636 26 G C -0.332 174.564 174.900 -0.007 0.000 1.401 26 G CA -0.241 44.836 45.100 -0.039 0.000 0.941 26 G HN 1.230 nan 8.290 nan 0.000 0.610 27 A N 1.312 124.140 122.820 0.015 0.000 2.701 27 A HA 0.786 5.161 4.320 0.091 0.000 0.297 27 A C 1.400 179.000 177.584 0.027 0.000 1.197 27 A CA 1.128 53.192 52.037 0.046 0.000 0.963 27 A CB -0.161 18.872 19.000 0.054 0.000 1.175 27 A HN 2.081 nan 8.150 nan 0.000 0.531 28 G N -0.510 108.309 108.800 0.032 0.000 2.468 28 G HA2 0.365 4.380 3.960 0.091 0.000 0.264 28 G HA3 0.365 4.380 3.960 0.091 0.000 0.264 28 G C 1.168 176.106 174.900 0.063 0.000 1.460 28 G CA 0.224 45.350 45.100 0.044 0.000 1.060 28 G HN 0.527 nan 8.290 nan 0.000 0.543 29 G N -0.253 108.593 108.800 0.076 0.000 2.414 29 G HA2 0.069 4.084 3.960 0.091 0.000 0.215 29 G HA3 0.069 4.084 3.960 0.091 0.000 0.215 29 G C 2.047 177.004 174.900 0.096 0.000 1.188 29 G CA 1.941 47.099 45.100 0.097 0.000 0.783 29 G HN 0.911 nan 8.290 nan 0.000 0.537 30 A N 0.957 123.830 122.820 0.087 0.000 1.865 30 A HA 0.115 4.490 4.320 0.091 0.000 0.217 30 A C 2.735 180.337 177.584 0.031 0.000 1.191 30 A CA 2.303 54.383 52.037 0.072 0.000 0.623 30 A CB -1.308 17.744 19.000 0.087 0.000 0.826 30 A HN 0.605 nan 8.150 nan 0.000 0.444 31 G N -0.154 108.665 108.800 0.030 0.000 2.514 31 G HA2 -0.208 3.806 3.960 0.091 0.000 0.217 31 G HA3 -0.208 3.806 3.960 0.091 0.000 0.217 31 G C 1.415 176.323 174.900 0.013 0.000 1.198 31 G CA 1.358 46.462 45.100 0.007 0.000 0.780 31 G HN 0.337 nan 8.290 nan 0.000 0.565 32 L N 0.590 121.863 121.223 0.084 0.000 1.990 32 L HA -0.042 4.353 4.340 0.091 0.000 0.213 32 L C 2.824 179.739 176.870 0.075 0.000 1.072 32 L CA 1.933 56.882 54.840 0.182 0.000 0.755 32 L CB -0.988 41.233 42.059 0.269 0.000 0.889 32 L HN 0.225 nan 8.230 nan 0.000 0.432 33 R N -0.236 120.251 120.500 -0.022 0.000 2.105 33 R HA -0.123 4.272 4.340 0.091 0.000 0.239 33 R C 2.104 178.088 176.300 -0.528 0.000 1.135 33 R CA 1.709 57.606 56.100 -0.338 0.000 0.967 33 R CB -0.666 29.580 30.300 -0.090 0.000 0.861 33 R HN 0.379 nan 8.270 nan 0.000 0.442 34 A N 0.075 122.730 122.820 -0.274 0.000 1.872 34 A HA 0.070 4.444 4.320 0.091 0.000 0.214 34 A C 2.373 179.777 177.584 -0.300 0.000 1.187 34 A CA 1.528 53.404 52.037 -0.269 0.000 0.614 34 A CB -1.159 17.738 19.000 -0.173 0.000 0.826 34 A HN 0.459 nan 8.150 nan 0.000 0.442 35 A N 0.211 122.903 122.820 -0.213 0.000 1.859 35 A HA -0.131 4.244 4.320 0.091 0.000 0.218 35 A C 2.040 179.533 177.584 -0.152 0.000 1.209 35 A CA 2.107 54.044 52.037 -0.167 0.000 0.639 35 A CB -1.145 17.803 19.000 -0.087 0.000 0.835 35 A HN 1.187 nan 8.150 nan 0.000 0.450 36 F N 0.080 119.965 119.950 -0.108 0.000 2.456 36 F HA 0.270 4.852 4.527 0.091 0.000 0.298 36 F C 1.981 177.573 175.800 -0.346 0.000 1.104 36 F CA 0.604 58.488 58.000 -0.195 0.000 1.435 36 F CB -1.103 37.866 39.000 -0.051 0.000 1.078 36 F HN 0.117 nan 8.300 nan 0.000 0.546 37 G N 1.737 110.054 108.800 -0.805 0.000 2.422 37 G HA2 -0.183 3.832 3.960 0.091 0.000 0.218 37 G HA3 -0.183 3.832 3.960 0.091 0.000 0.218 37 G C 1.721 176.436 174.900 -0.309 0.000 1.146 37 G CA 1.166 45.938 45.100 -0.547 0.000 0.769 37 G HN 0.471 nan 8.290 nan 0.000 0.547 38 L N 0.532 121.584 121.223 -0.286 0.000 2.027 38 L HA -0.056 4.339 4.340 0.091 0.000 0.206 38 L C 3.196 180.049 176.870 -0.030 0.000 1.074 38 L CA 1.271 55.989 54.840 -0.203 0.000 0.745 38 L CB -0.252 41.660 42.059 -0.245 0.000 0.898 38 L HN 0.167 nan 8.230 nan 0.000 0.433 39 S N -0.739 114.908 115.700 -0.088 0.000 2.383 39 S HA -0.221 4.304 4.470 0.091 0.000 0.227 39 S C 1.824 176.355 174.600 -0.114 0.000 1.026 39 S CA 1.309 59.487 58.200 -0.037 0.000 0.981 39 S CB -0.224 62.968 63.200 -0.013 0.000 0.818 39 S HN 0.475 nan 8.310 nan 0.000 0.472 40 E N 1.475 121.450 120.200 -0.376 0.000 2.209 40 E HA -0.137 4.268 4.350 0.091 0.000 0.196 40 E C 1.491 178.077 176.600 -0.023 0.000 0.993 40 E CA 1.121 57.338 56.400 -0.305 0.000 0.819 40 E CB -0.173 29.304 29.700 -0.373 0.000 0.745 40 E HN 0.482 nan 8.360 nan 0.000 0.477 41 A N -0.056 122.779 122.820 0.024 0.000 2.307 41 A HA 0.372 4.747 4.320 0.091 0.000 0.218 41 A C 1.496 179.169 177.584 0.148 0.000 1.228 41 A CA 0.655 52.765 52.037 0.122 0.000 0.857 41 A CB -0.106 18.995 19.000 0.169 0.000 0.897 41 A HN 0.491 nan 8.150 nan 0.000 0.495 42 G N -1.808 107.046 108.800 0.090 0.000 2.159 42 G HA2 -0.221 3.793 3.960 0.091 0.000 0.227 42 G HA3 -0.221 3.793 3.960 0.091 0.000 0.227 42 G C -0.141 174.690 174.900 -0.116 0.000 0.986 42 G CA -0.087 44.997 45.100 -0.027 0.000 0.651 42 G HN 0.294 nan 8.290 nan 0.000 0.523 43 F N 1.390 121.328 119.950 -0.022 0.000 2.404 43 F HA 0.368 4.950 4.527 0.092 0.000 0.345 43 F C 0.958 176.770 175.800 0.020 0.000 1.110 43 F CA -0.813 57.180 58.000 -0.012 0.000 1.130 43 F CB 1.076 40.051 39.000 -0.043 0.000 1.129 43 F HN 0.100 nan 8.300 nan 0.000 0.500 44 N N 2.937 121.752 118.700 0.191 0.000 2.434 44 N HA 0.047 4.842 4.740 0.091 0.000 0.273 44 N C -1.020 174.690 175.510 0.332 0.000 1.210 44 N CA -0.036 53.144 53.050 0.217 0.000 0.992 44 N CB 0.222 38.797 38.487 0.146 0.000 1.355 44 N HN 0.562 nan 8.380 nan 0.000 0.495 45 T N 1.775 116.462 114.554 0.222 0.000 2.823 45 T HA 0.530 4.935 4.350 0.091 0.000 0.279 45 T C -0.252 174.344 174.700 -0.172 0.000 0.998 45 T CA -0.654 61.473 62.100 0.045 0.000 0.994 45 T CB 1.736 70.574 68.868 -0.051 0.000 0.960 45 T HN 0.487 nan 8.240 nan 0.000 0.448 46 A N 1.274 123.783 122.820 -0.520 0.000 2.317 46 A HA 0.631 5.006 4.320 0.091 0.000 0.327 46 A C -0.108 177.190 177.584 -0.477 0.000 1.178 46 A CA -0.704 50.892 52.037 -0.734 0.000 0.817 46 A CB 0.633 18.762 19.000 -1.452 0.000 1.189 46 A HN 0.969 nan 8.150 nan 0.000 0.489 47 C N 3.634 122.679 119.300 -0.424 0.000 2.271 47 C HA 0.642 5.156 4.460 0.091 0.000 0.323 47 C C -0.449 174.446 174.990 -0.157 0.000 1.245 47 C CA -0.290 58.533 59.018 -0.326 0.000 1.548 47 C CB -0.675 26.793 27.740 -0.454 0.000 2.214 47 C HN 0.649 nan 8.230 nan 0.000 0.477 48 V N 6.210 126.020 119.914 -0.172 0.000 2.350 48 V HA 0.640 4.815 4.120 0.091 0.000 0.276 48 V C 0.419 176.483 176.094 -0.050 0.000 1.028 48 V CA 0.048 62.267 62.300 -0.135 0.000 0.860 48 V CB 1.409 33.078 31.823 -0.256 0.000 0.990 48 V HN 0.931 nan 8.190 nan 0.000 0.453 49 T N 3.630 118.208 114.554 0.040 0.000 2.952 49 T HA 0.363 4.768 4.350 0.091 0.000 0.305 49 T C 0.665 175.423 174.700 0.096 0.000 1.064 49 T CA -0.596 61.530 62.100 0.044 0.000 1.008 49 T CB 1.658 70.558 68.868 0.054 0.000 1.078 49 T HN 0.828 nan 8.240 nan 0.000 0.459 50 K N 3.817 124.248 120.400 0.052 0.000 2.365 50 K HA 0.285 4.660 4.320 0.091 0.000 0.197 50 K C 0.384 177.061 176.600 0.128 0.000 1.042 50 K CA 0.331 56.675 56.287 0.094 0.000 0.987 50 K CB 0.064 32.611 32.500 0.079 0.000 0.779 50 K HN 0.443 nan 8.250 nan 0.000 0.484 51 L N 0.658 121.954 121.223 0.122 0.000 2.303 51 L HA 0.416 4.811 4.340 0.091 0.000 0.266 51 L C -0.230 176.735 176.870 0.158 0.000 1.011 51 L CA -1.580 53.357 54.840 0.163 0.000 0.818 51 L CB 0.859 43.001 42.059 0.138 0.000 1.326 51 L HN -0.108 nan 8.230 nan 0.000 0.435 52 F N 2.542 122.521 119.950 0.049 0.000 2.572 52 F HA 0.138 4.720 4.527 0.092 0.000 0.370 52 F C -1.534 174.194 175.800 -0.121 0.000 1.103 52 F CA -1.149 56.827 58.000 -0.039 0.000 1.286 52 F CB 0.785 39.748 39.000 -0.062 0.000 1.105 52 F HN 0.291 nan 8.300 nan 0.000 0.583 53 P HA -0.179 nan 4.420 nan 0.000 0.216 53 P C 1.506 178.513 177.300 -0.487 0.000 1.150 53 P CA 1.984 64.708 63.100 -0.627 0.000 0.843 53 P CB 0.026 31.263 31.700 -0.772 0.000 0.787 54 T N -0.867 113.330 114.554 -0.596 0.000 2.962 54 T HA -0.064 4.341 4.350 0.091 0.000 0.270 54 T C 1.555 176.222 174.700 -0.055 0.000 1.088 54 T CA 0.844 62.748 62.100 -0.325 0.000 1.127 54 T CB -0.319 68.395 68.868 -0.258 0.000 0.883 54 T HN 0.033 nan 8.240 nan 0.000 0.493 55 R N 1.501 122.035 120.500 0.058 0.000 2.236 55 R HA 0.226 4.621 4.340 0.091 0.000 0.208 55 R C 1.168 177.518 176.300 0.084 0.000 1.036 55 R CA 0.004 56.169 56.100 0.108 0.000 1.001 55 R CB -0.724 29.674 30.300 0.162 0.000 0.896 55 R HN 0.247 nan 8.270 nan 0.000 0.464 56 S N 1.227 116.951 115.700 0.040 0.000 2.550 56 S HA -0.101 4.424 4.470 0.091 0.000 0.285 56 S C 1.197 175.858 174.600 0.100 0.000 1.326 56 S CA -0.041 58.196 58.200 0.063 0.000 1.037 56 S CB 0.476 63.690 63.200 0.024 0.000 0.838 56 S HN 0.412 nan 8.310 nan 0.000 0.519 57 H N 2.239 121.326 119.070 0.029 0.000 2.426 57 H HA -0.132 4.478 4.556 0.091 0.000 0.298 57 H C 2.343 177.693 175.328 0.038 0.000 1.107 57 H CA 2.231 58.296 56.048 0.029 0.000 1.298 57 H CB -0.418 29.348 29.762 0.006 0.000 1.377 57 H HN 0.736 nan 8.280 nan 0.000 0.519 58 T N -1.160 113.414 114.554 0.034 0.000 2.996 58 T HA -0.128 4.277 4.350 0.091 0.000 0.271 58 T C 2.000 176.681 174.700 -0.033 0.000 1.126 58 T CA 1.390 63.485 62.100 -0.008 0.000 1.103 58 T CB -1.018 67.880 68.868 0.050 0.000 0.870 58 T HN 0.289 nan 8.240 nan 0.000 0.528 59 V N 0.274 120.176 119.914 -0.020 0.000 2.407 59 V HA 0.097 4.271 4.120 0.091 0.000 0.248 59 V C 3.073 179.171 176.094 0.007 0.000 1.055 59 V CA 1.287 63.623 62.300 0.061 0.000 1.049 59 V CB -1.939 29.965 31.823 0.135 0.000 0.662 59 V HN 0.553 nan 8.190 nan 0.000 0.455 60 A N 0.993 123.714 122.820 -0.165 0.000 2.125 60 A HA 0.309 4.684 4.320 0.091 0.000 0.219 60 A C 1.647 179.152 177.584 -0.132 0.000 1.156 60 A CA 0.979 52.888 52.037 -0.214 0.000 0.671 60 A CB -0.952 17.750 19.000 -0.496 0.000 0.794 60 A HN 1.043 nan 8.150 nan 0.000 0.459 61 A N -1.250 121.511 122.820 -0.097 0.000 2.520 61 A HA 0.354 4.728 4.320 0.091 0.000 0.235 61 A C 0.783 178.384 177.584 0.028 0.000 1.065 61 A CA 0.795 52.825 52.037 -0.012 0.000 0.764 61 A CB 0.221 19.229 19.000 0.014 0.000 1.002 61 A HN 0.596 nan 8.150 nan 0.000 0.502 62 Q N 1.064 120.896 119.800 0.054 0.000 2.497 62 Q HA 0.110 4.505 4.340 0.091 0.000 0.201 62 Q C 2.011 178.080 176.000 0.115 0.000 0.724 62 Q CA 0.455 56.301 55.803 0.071 0.000 0.923 62 Q CB 0.151 28.923 28.738 0.056 0.000 1.302 62 Q HN 0.883 nan 8.270 nan 0.000 0.484 63 G N 0.648 109.548 108.800 0.168 0.000 2.484 63 G HA2 0.213 4.228 3.960 0.091 0.000 0.215 63 G HA3 0.213 4.228 3.960 0.091 0.000 0.215 63 G C 0.625 175.538 174.900 0.023 0.000 1.219 63 G CA 1.120 46.380 45.100 0.267 0.000 0.791 63 G HN 0.509 nan 8.290 nan 0.000 0.550 64 G N -1.556 107.175 108.800 -0.115 0.000 2.351 64 G HA2 0.326 4.340 3.960 0.091 0.000 0.279 64 G HA3 0.326 4.340 3.960 0.091 0.000 0.279 64 G C -1.897 172.930 174.900 -0.122 0.000 1.297 64 G CA -0.187 44.852 45.100 -0.101 0.000 0.886 64 G HN 0.567 nan 8.290 nan 0.000 0.493 65 I N 1.766 122.301 120.570 -0.058 0.000 2.497 65 I HA 0.365 4.590 4.170 0.091 0.000 0.284 65 I C -1.070 175.011 176.117 -0.060 0.000 1.060 65 I CA -0.851 60.441 61.300 -0.013 0.000 1.071 65 I CB 1.278 39.342 38.000 0.107 0.000 1.216 65 I HN 0.428 nan 8.210 nan 0.000 0.442 66 N N 6.329 124.976 118.700 -0.088 0.000 2.470 66 N HA 0.567 5.362 4.740 0.091 0.000 0.268 66 N C -0.395 175.055 175.510 -0.101 0.000 1.136 66 N CA 0.049 53.008 53.050 -0.152 0.000 0.961 66 N CB 1.642 40.020 38.487 -0.180 0.000 1.067 66 N HN 0.654 nan 8.380 nan 0.000 0.468 67 A N 0.776 123.494 122.820 -0.170 0.000 2.547 67 A HA 0.671 5.046 4.320 0.091 0.000 0.297 67 A C -0.553 176.959 177.584 -0.119 0.000 1.056 67 A CA -0.783 51.197 52.037 -0.095 0.000 0.688 67 A CB 1.026 19.977 19.000 -0.083 0.000 1.282 67 A HN 0.537 nan 8.150 nan 0.000 0.400 68 A N 2.054 124.860 122.820 -0.024 0.000 3.135 68 A HA 0.471 4.846 4.320 0.091 0.000 0.253 68 A C 0.824 178.394 177.584 -0.024 0.000 1.638 68 A CA -0.156 51.877 52.037 -0.006 0.000 1.295 68 A CB -1.094 17.968 19.000 0.103 0.000 1.106 68 A HN 0.853 nan 8.150 nan 0.000 0.648 69 L N 0.556 121.740 121.223 -0.065 0.000 2.217 69 L HA 0.036 4.430 4.340 0.091 0.000 0.211 69 L C 1.748 178.582 176.870 -0.060 0.000 1.107 69 L CA 0.890 55.685 54.840 -0.075 0.000 0.783 69 L CB -0.213 41.777 42.059 -0.116 0.000 0.919 69 L HN 0.772 nan 8.230 nan 0.000 0.442 70 G N 0.660 109.431 108.800 -0.048 0.000 2.351 70 G HA2 -0.278 3.737 3.960 0.091 0.000 0.297 70 G HA3 -0.278 3.737 3.960 0.091 0.000 0.297 70 G C 0.389 175.267 174.900 -0.038 0.000 1.054 70 G CA 0.427 45.508 45.100 -0.032 0.000 1.123 70 G HN 0.327 nan 8.290 nan 0.000 0.512 71 N N -0.578 118.093 118.700 -0.049 0.000 2.414 71 N HA 0.144 4.939 4.740 0.091 0.000 0.177 71 N C 2.315 177.796 175.510 -0.048 0.000 1.062 71 N CA 0.875 53.895 53.050 -0.050 0.000 0.890 71 N CB -0.058 38.389 38.487 -0.066 0.000 1.070 71 N HN 0.466 nan 8.380 nan 0.000 0.454 72 M N 0.716 120.277 119.600 -0.064 0.000 2.184 72 M HA 0.084 4.619 4.480 0.091 0.000 0.244 72 M C 1.076 177.329 176.300 -0.079 0.000 1.141 72 M CA 1.039 56.282 55.300 -0.096 0.000 1.161 72 M CB -1.103 31.392 32.600 -0.174 0.000 1.237 72 M HN 0.044 nan 8.290 nan 0.000 0.444 73 E N 2.089 122.254 120.200 -0.058 0.000 2.504 73 E HA 0.232 4.637 4.350 0.091 0.000 0.253 73 E C -0.727 175.891 176.600 0.030 0.000 1.151 73 E CA -0.463 55.934 56.400 -0.007 0.000 0.972 73 E CB 0.548 30.262 29.700 0.023 0.000 1.247 73 E HN 0.411 nan 8.360 nan 0.000 0.519 74 E N 0.604 120.841 120.200 0.061 0.000 2.331 74 E HA 0.297 4.701 4.350 0.091 0.000 0.272 74 E C -0.820 175.854 176.600 0.123 0.000 1.036 74 E CA -0.532 55.904 56.400 0.060 0.000 0.864 74 E CB 0.955 30.685 29.700 0.050 0.000 1.035 74 E HN 0.362 nan 8.360 nan 0.000 0.408 75 D N 1.245 121.646 120.400 0.001 0.000 2.533 75 D HA 0.406 5.100 4.640 0.091 0.000 0.247 75 D C -1.450 174.568 176.300 -0.469 0.000 1.056 75 D CA -0.744 53.222 54.000 -0.058 0.000 1.054 75 D CB 1.682 42.489 40.800 0.011 0.000 1.400 75 D HN 0.472 nan 8.370 nan 0.000 0.533 76 N N 0.967 119.225 118.700 -0.736 0.000 2.369 76 N HA 0.067 4.862 4.740 0.091 0.000 0.287 76 N C 0.767 175.970 175.510 -0.512 0.000 1.067 76 N CA -0.650 51.854 53.050 -0.910 0.000 0.888 76 N CB 0.914 38.298 38.487 -1.840 0.000 1.616 76 N HN 0.626 nan 8.380 nan 0.000 0.482 77 W N 4.069 125.209 121.300 -0.267 0.000 2.421 77 W HA -0.005 4.731 4.660 0.126 0.000 0.270 77 W C 0.646 177.159 176.519 -0.009 0.000 1.233 77 W CA 0.169 57.476 57.345 -0.063 0.000 1.226 77 W CB -0.361 29.072 29.460 -0.045 0.000 1.121 77 W HN 0.453 nan 8.180 nan 0.000 0.579 78 R N -0.333 119.684 120.500 -0.805 0.000 2.115 78 R HA -0.116 4.279 4.340 0.091 0.000 0.230 78 R C 2.072 178.335 176.300 -0.062 0.000 1.111 78 R CA 1.930 57.673 56.100 -0.595 0.000 0.976 78 R CB -0.644 29.194 30.300 -0.770 0.000 0.870 78 R HN 0.099 nan 8.270 nan 0.000 0.445 79 W N 0.142 121.213 121.300 -0.382 0.000 2.388 79 W HA -0.085 4.636 4.660 0.102 0.000 0.294 79 W C 2.040 178.584 176.519 0.042 0.000 1.212 79 W CA 0.651 57.754 57.345 -0.403 0.000 1.271 79 W CB -1.196 28.001 29.460 -0.438 0.000 1.126 79 W HN 0.338 nan 8.180 nan 0.000 0.535 80 H N -1.186 118.025 119.070 0.235 0.000 2.357 80 H HA -0.213 4.394 4.556 0.086 0.000 0.301 80 H C 2.265 177.745 175.328 0.253 0.000 1.082 80 H CA 1.623 57.805 56.048 0.223 0.000 1.342 80 H CB -0.514 29.368 29.762 0.200 0.000 1.389 80 H HN 0.005 nan 8.280 nan 0.000 0.511 81 F N 1.087 121.113 119.950 0.125 0.000 2.027 81 F HA -0.381 4.194 4.527 0.080 0.000 0.297 81 F C 2.482 178.355 175.800 0.121 0.000 1.129 81 F CA 2.272 60.319 58.000 0.079 0.000 1.195 81 F CB -1.194 37.886 39.000 0.132 0.000 0.960 81 F HN 0.241 nan 8.300 nan 0.000 0.485 82 Y N 1.432 121.850 120.300 0.198 0.000 2.102 82 Y HA -0.329 4.307 4.550 0.144 0.000 0.280 82 Y C 2.311 178.175 175.900 -0.060 0.000 1.178 82 Y CA 2.248 60.411 58.100 0.105 0.000 1.146 82 Y CB -0.769 37.933 38.460 0.404 0.000 0.968 82 Y HN 0.186 nan 8.280 nan 0.000 0.504 83 D N -0.857 119.670 120.400 0.211 0.000 2.178 83 D HA -0.146 4.549 4.640 0.091 0.000 0.201 83 D C 2.083 178.349 176.300 -0.056 0.000 0.980 83 D CA 1.865 55.947 54.000 0.136 0.000 0.842 83 D CB -0.359 40.600 40.800 0.266 0.000 0.948 83 D HN 0.434 nan 8.370 nan 0.000 0.472 84 T N 0.511 114.984 114.554 -0.134 0.000 2.770 84 T HA -0.100 4.305 4.350 0.091 0.000 0.263 84 T C 2.142 176.631 174.700 -0.353 0.000 1.039 84 T CA 1.035 63.022 62.100 -0.187 0.000 1.142 84 T CB -0.395 68.348 68.868 -0.207 0.000 0.868 84 T HN 0.058 nan 8.240 nan 0.000 0.435 85 V N 1.528 121.092 119.914 -0.582 0.000 2.358 85 V HA -0.100 4.075 4.120 0.091 0.000 0.246 85 V C 2.392 177.860 176.094 -1.044 0.000 1.047 85 V CA 1.903 63.749 62.300 -0.757 0.000 1.035 85 V CB -0.532 30.787 31.823 -0.840 0.000 0.658 85 V HN 0.351 nan 8.190 nan 0.000 0.452 86 K N -0.016 119.773 120.400 -1.018 0.000 2.103 86 K HA -0.136 4.239 4.320 0.091 0.000 0.207 86 K C 2.086 178.356 176.600 -0.550 0.000 1.048 86 K CA 1.752 57.415 56.287 -1.041 0.000 0.930 86 K CB -0.822 31.252 32.500 -0.710 0.000 0.716 86 K HN 0.633 nan 8.250 nan 0.000 0.444 87 G N 0.468 109.099 108.800 -0.283 0.000 2.422 87 G HA2 -0.252 3.763 3.960 0.091 0.000 0.218 87 G HA3 -0.252 3.763 3.960 0.091 0.000 0.218 87 G C 1.420 176.247 174.900 -0.123 0.000 1.146 87 G CA 1.107 46.163 45.100 -0.074 0.000 0.769 87 G HN 0.496 nan 8.290 nan 0.000 0.547 88 S N 0.020 115.571 115.700 -0.248 0.000 2.547 88 S HA -0.031 4.494 4.470 0.091 0.000 0.235 88 S C 1.127 175.626 174.600 -0.168 0.000 0.980 88 S CA 1.137 59.224 58.200 -0.189 0.000 0.941 88 S CB -0.148 62.914 63.200 -0.229 0.000 0.763 88 S HN 0.322 nan 8.310 nan 0.000 0.532 89 D N 0.442 120.711 120.400 -0.218 0.000 2.772 89 D HA -0.203 4.492 4.640 0.091 0.000 0.233 89 D C -0.426 176.015 176.300 0.235 0.000 1.143 89 D CA 1.078 55.114 54.000 0.060 0.000 0.700 89 D CB -2.018 38.882 40.800 0.166 0.000 1.076 89 D HN 0.715 nan 8.370 nan 0.000 0.430 90 W N -2.484 118.773 121.300 -0.071 0.000 4.141 90 W HA -0.317 4.393 4.660 0.083 0.000 0.336 90 W C 1.144 177.623 176.519 -0.067 0.000 1.258 90 W CA 0.525 57.821 57.345 -0.082 0.000 0.747 90 W CB -2.019 27.373 29.460 -0.115 0.000 2.338 90 W HN 0.299 nan 8.180 nan 0.000 1.410 91 L N -0.067 121.164 121.223 0.013 0.000 2.638 91 L HA 0.385 4.779 4.340 0.091 0.000 0.232 91 L C 1.762 178.627 176.870 -0.007 0.000 1.099 91 L CA 1.318 56.118 54.840 -0.066 0.000 0.883 91 L CB 0.028 41.982 42.059 -0.175 0.000 1.136 91 L HN -0.029 nan 8.230 nan 0.000 0.492 92 G N 0.089 108.862 108.800 -0.045 0.000 2.378 92 G HA2 0.094 4.109 3.960 0.091 0.000 0.255 92 G HA3 0.094 4.109 3.960 0.091 0.000 0.255 92 G C -0.695 174.229 174.900 0.039 0.000 1.270 92 G CA -0.408 44.677 45.100 -0.025 0.000 0.876 92 G HN 0.098 nan 8.290 nan 0.000 0.521 93 D N 2.523 122.989 120.400 0.109 0.000 2.338 93 D HA 0.045 4.740 4.640 0.091 0.000 0.255 93 D C 1.398 177.781 176.300 0.137 0.000 1.237 93 D CA 0.166 54.258 54.000 0.153 0.000 0.883 93 D CB 1.523 42.424 40.800 0.168 0.000 1.087 93 D HN 0.507 nan 8.370 nan 0.000 0.485 94 Q N 1.440 121.339 119.800 0.165 0.000 2.224 94 Q HA -0.141 4.254 4.340 0.091 0.000 0.203 94 Q C 1.428 177.635 176.000 0.345 0.000 0.970 94 Q CA 0.858 56.809 55.803 0.246 0.000 0.865 94 Q CB 0.214 29.136 28.738 0.307 0.000 0.922 94 Q HN 0.542 nan 8.270 nan 0.000 0.445 95 D N 0.760 121.300 120.400 0.234 0.000 2.117 95 D HA -0.158 4.537 4.640 0.091 0.000 0.197 95 D C 1.693 178.092 176.300 0.166 0.000 0.987 95 D CA 1.478 55.563 54.000 0.141 0.000 0.829 95 D CB -0.222 40.602 40.800 0.042 0.000 0.961 95 D HN 0.156 nan 8.370 nan 0.000 0.460 96 A N 0.844 123.812 122.820 0.247 0.000 1.897 96 A HA 0.022 4.396 4.320 0.091 0.000 0.215 96 A C 2.598 180.428 177.584 0.411 0.000 1.181 96 A CA 1.020 53.282 52.037 0.374 0.000 0.620 96 A CB -0.713 18.446 19.000 0.264 0.000 0.821 96 A HN 0.281 nan 8.150 nan 0.000 0.443 97 I N -1.235 119.517 120.570 0.302 0.000 2.286 97 I HA -0.273 3.952 4.170 0.091 0.000 0.248 97 I C 2.449 178.856 176.117 0.484 0.000 1.115 97 I CA 1.726 63.182 61.300 0.260 0.000 1.392 97 I CB -0.626 37.391 38.000 0.029 0.000 1.065 97 I HN 0.602 nan 8.210 nan 0.000 0.418 98 H N 0.333 119.706 119.070 0.505 0.000 2.267 98 H HA -0.330 4.286 4.556 0.099 0.000 0.297 98 H C 2.447 177.868 175.328 0.156 0.000 1.080 98 H CA 2.249 58.520 56.048 0.372 0.000 1.278 98 H CB -0.269 29.599 29.762 0.176 0.000 1.365 98 H HN 0.315 nan 8.280 nan 0.000 0.489 99 Y N 0.588 120.967 120.300 0.132 0.000 2.151 99 Y HA -0.341 4.264 4.550 0.092 0.000 0.284 99 Y C 2.818 178.648 175.900 -0.116 0.000 1.166 99 Y CA 2.124 60.181 58.100 -0.072 0.000 1.163 99 Y CB -0.250 38.189 38.460 -0.036 0.000 0.974 99 Y HN 0.325 nan 8.280 nan 0.000 0.511 100 M N -0.491 119.117 119.600 0.013 0.000 2.098 100 M HA -0.171 4.364 4.480 0.091 0.000 0.262 100 M C 2.258 178.460 176.300 -0.164 0.000 1.072 100 M CA 2.428 57.627 55.300 -0.168 0.000 1.133 100 M CB -0.405 32.191 32.600 -0.007 0.000 1.344 100 M HN 0.451 nan 8.290 nan 0.000 0.414 101 T N -2.183 112.350 114.554 -0.036 0.000 2.915 101 T HA -0.170 4.235 4.350 0.091 0.000 0.269 101 T C 1.476 176.149 174.700 -0.044 0.000 1.071 101 T CA 1.538 63.644 62.100 0.011 0.000 1.132 101 T CB -0.493 68.416 68.868 0.069 0.000 0.878 101 T HN 0.653 nan 8.240 nan 0.000 0.479 102 E N 1.024 120.968 120.200 -0.426 0.000 2.072 102 E HA -0.203 4.202 4.350 0.091 0.000 0.190 102 E C 2.385 178.548 176.600 -0.728 0.000 0.982 102 E CA 0.993 56.681 56.400 -1.187 0.000 0.803 102 E CB -0.301 28.522 29.700 -1.461 0.000 0.755 102 E HN 0.506 nan 8.360 nan 0.000 0.453 103 Q N 0.440 119.894 119.800 -0.576 0.000 2.297 103 Q HA 0.010 4.405 4.340 0.091 0.000 0.204 103 Q C 1.791 177.605 176.000 -0.310 0.000 0.962 103 Q CA 1.369 56.877 55.803 -0.492 0.000 0.879 103 Q CB -0.416 27.927 28.738 -0.658 0.000 0.947 103 Q HN 0.399 nan 8.270 nan 0.000 0.462 104 A N 1.195 123.883 122.820 -0.220 0.000 1.881 104 A HA -0.226 4.149 4.320 0.091 0.000 0.219 104 A C -0.374 177.152 177.584 -0.098 0.000 1.215 104 A CA 2.004 53.989 52.037 -0.086 0.000 0.648 104 A CB -1.885 17.162 19.000 0.079 0.000 0.832 104 A HN 0.468 nan 8.150 nan 0.000 0.455 105 P HA -0.085 nan 4.420 nan 0.000 0.214 105 P C 1.848 179.068 177.300 -0.133 0.000 1.162 105 P CA 1.983 65.015 63.100 -0.113 0.000 0.879 105 P CB -0.246 31.392 31.700 -0.102 0.000 0.786 106 A N -0.577 122.148 122.820 -0.158 0.000 1.927 106 A HA -0.250 4.125 4.320 0.091 0.000 0.220 106 A C 2.439 179.938 177.584 -0.142 0.000 1.185 106 A CA 2.527 54.474 52.037 -0.151 0.000 0.639 106 A CB -1.739 17.156 19.000 -0.175 0.000 0.820 106 A HN 0.133 nan 8.150 nan 0.000 0.451 107 S N -0.996 114.618 115.700 -0.143 0.000 2.383 107 S HA -0.093 4.431 4.470 0.091 0.000 0.227 107 S C 1.892 176.443 174.600 -0.081 0.000 1.026 107 S CA 1.340 59.473 58.200 -0.111 0.000 0.981 107 S CB -0.320 62.817 63.200 -0.104 0.000 0.818 107 S HN 0.352 nan 8.310 nan 0.000 0.472 108 V N 1.114 120.981 119.914 -0.078 0.000 2.379 108 V HA -0.090 4.085 4.120 0.091 0.000 0.245 108 V C 2.278 178.313 176.094 -0.097 0.000 1.044 108 V CA 1.199 63.464 62.300 -0.057 0.000 1.036 108 V CB -0.601 31.154 31.823 -0.113 0.000 0.664 108 V HN 0.310 nan 8.190 nan 0.000 0.453 109 V N 0.187 120.020 119.914 -0.135 0.000 2.287 109 V HA -0.346 3.829 4.120 0.091 0.000 0.248 109 V C 2.502 178.513 176.094 -0.139 0.000 1.053 109 V CA 2.485 64.707 62.300 -0.130 0.000 1.027 109 V CB -0.639 31.113 31.823 -0.119 0.000 0.646 109 V HN 0.707 nan 8.190 nan 0.000 0.447 110 E N -0.067 120.017 120.200 -0.194 0.000 2.086 110 E HA -0.272 4.133 4.350 0.091 0.000 0.200 110 E C 2.204 178.449 176.600 -0.592 0.000 1.012 110 E CA 1.869 58.041 56.400 -0.381 0.000 0.812 110 E CB -0.171 29.319 29.700 -0.350 0.000 0.743 110 E HN 0.593 nan 8.360 nan 0.000 0.453 111 L N 0.758 121.826 121.223 -0.259 0.000 2.056 111 L HA -0.153 4.242 4.340 0.091 0.000 0.207 111 L C 2.882 179.838 176.870 0.143 0.000 1.078 111 L CA 1.156 55.984 54.840 -0.019 0.000 0.749 111 L CB -0.471 41.706 42.059 0.197 0.000 0.901 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 E N 0.699 121.021 120.200 0.204 0.000 2.110 112 E HA -0.212 4.193 4.350 0.091 0.000 0.193 112 E C 1.718 178.398 176.600 0.135 0.000 0.988 112 E CA 1.278 57.840 56.400 0.269 0.000 0.804 112 E CB -0.028 29.758 29.700 0.144 0.000 0.745 112 E HN 0.448 nan 8.360 nan 0.000 0.458 113 N N -0.413 118.307 118.700 0.033 0.000 2.331 113 N HA -0.093 4.702 4.740 0.091 0.000 0.180 113 N C 1.563 177.171 175.510 0.164 0.000 1.019 113 N CA 0.725 53.802 53.050 0.046 0.000 0.881 113 N CB -0.376 38.100 38.487 -0.019 0.000 0.972 113 N HN 0.377 nan 8.380 nan 0.000 0.435 114 Y N -1.075 119.267 120.300 0.071 0.000 2.314 114 Y HA 0.010 4.615 4.550 0.093 0.000 0.293 114 Y C 1.737 177.650 175.900 0.022 0.000 1.129 114 Y CA 0.418 58.541 58.100 0.039 0.000 1.201 114 Y CB 0.328 38.818 38.460 0.049 0.000 0.999 114 Y HN 0.226 nan 8.280 nan 0.000 0.541 115 G N -0.443 108.479 108.800 0.203 0.000 2.559 115 G HA2 -0.193 3.822 3.960 0.091 0.000 0.202 115 G HA3 -0.193 3.822 3.960 0.091 0.000 0.202 115 G C 0.080 175.029 174.900 0.082 0.000 0.992 115 G CA -0.419 44.750 45.100 0.115 0.000 0.764 115 G HN 0.118 nan 8.290 nan 0.000 0.525 116 M N 2.790 122.442 119.600 0.086 0.000 2.290 116 M HA 0.288 4.823 4.480 0.091 0.000 0.356 116 M C -1.738 174.517 176.300 -0.074 0.000 1.448 116 M CA -0.484 54.774 55.300 -0.070 0.000 0.993 116 M CB 0.675 33.145 32.600 -0.217 0.000 1.934 116 M HN -0.016 nan 8.290 nan 0.000 0.461 117 P HA 0.161 nan 4.420 nan 0.000 0.214 117 P C -1.058 176.226 177.300 -0.026 0.000 1.826 117 P CA -0.130 62.954 63.100 -0.028 0.000 0.977 117 P CB -0.728 30.959 31.700 -0.022 0.000 1.930 118 F N 0.353 120.333 119.950 0.051 0.000 2.629 118 F HA -0.021 4.563 4.527 0.094 0.000 0.369 118 F C 1.673 177.511 175.800 0.062 0.000 1.125 118 F CA 0.832 58.869 58.000 0.063 0.000 1.330 118 F CB 0.035 39.071 39.000 0.061 0.000 1.071 118 F HN 0.056 nan 8.300 nan 0.000 0.595 119 S N 3.383 119.247 115.700 0.273 0.000 2.573 119 S HA 0.285 4.810 4.470 0.091 0.000 0.277 119 S C 0.274 174.992 174.600 0.195 0.000 1.346 119 S CA -0.658 57.637 58.200 0.159 0.000 1.034 119 S CB 0.412 63.659 63.200 0.078 0.000 0.879 119 S HN 0.341 nan 8.310 nan 0.000 0.528 120 R N 0.743 121.302 120.500 0.098 0.000 2.873 120 R HA 0.587 4.981 4.340 0.091 0.000 0.264 120 R C 0.370 176.729 176.300 0.099 0.000 1.026 120 R CA -0.683 55.483 56.100 0.110 0.000 1.002 120 R CB 1.135 31.479 30.300 0.073 0.000 1.174 120 R HN 0.798 nan 8.270 nan 0.000 0.488 121 T N -3.152 111.472 114.554 0.116 0.000 2.922 121 T HA 0.160 4.565 4.350 0.091 0.000 0.281 121 T C 1.221 175.958 174.700 0.062 0.000 1.005 121 T CA -0.565 61.608 62.100 0.121 0.000 0.982 121 T CB 1.384 70.330 68.868 0.130 0.000 1.158 121 T HN 0.572 nan 8.240 nan 0.000 0.566 122 E N 0.354 120.586 120.200 0.054 0.000 2.108 122 E HA -0.236 4.169 4.350 0.091 0.000 0.203 122 E C 1.255 177.870 176.600 0.025 0.000 1.022 122 E CA 2.291 58.710 56.400 0.032 0.000 0.823 122 E CB -0.419 29.297 29.700 0.028 0.000 0.744 122 E HN 0.695 nan 8.360 nan 0.000 0.456 123 D N -1.857 118.558 120.400 0.026 0.000 2.323 123 D HA 0.101 4.796 4.640 0.091 0.000 0.209 123 D C 1.129 177.439 176.300 0.018 0.000 0.973 123 D CA 1.094 55.105 54.000 0.017 0.000 0.874 123 D CB 0.386 41.192 40.800 0.010 0.000 0.930 123 D HN 0.398 nan 8.370 nan 0.000 0.521 124 G N 0.443 109.260 108.800 0.028 0.000 2.157 124 G HA2 -0.292 3.722 3.960 0.091 0.000 0.239 124 G HA3 -0.292 3.722 3.960 0.091 0.000 0.239 124 G C 0.464 175.381 174.900 0.029 0.000 0.982 124 G CA 0.114 45.231 45.100 0.029 0.000 0.650 124 G HN 0.316 nan 8.290 nan 0.000 0.527 125 K N -0.486 119.928 120.400 0.024 0.000 2.179 125 K HA 0.665 5.040 4.320 0.091 0.000 0.238 125 K C 0.922 177.533 176.600 0.018 0.000 1.033 125 K CA -0.886 55.403 56.287 0.004 0.000 0.926 125 K CB 0.855 33.346 32.500 -0.016 0.000 1.151 125 K HN 0.170 nan 8.250 nan 0.000 0.492 126 I N 2.042 122.586 120.570 -0.044 0.000 2.618 126 I HA -0.096 4.129 4.170 0.091 0.000 0.284 126 I C -0.117 176.013 176.117 0.022 0.000 1.146 126 I CA 0.088 61.348 61.300 -0.066 0.000 1.425 126 I CB 0.050 37.839 38.000 -0.352 0.000 1.383 126 I HN 0.423 nan 8.210 nan 0.000 0.562 127 Y N 7.578 127.880 120.300 0.003 0.000 2.402 127 Y HA 0.163 4.771 4.550 0.096 0.000 0.333 127 Y C -0.077 175.842 175.900 0.032 0.000 1.076 127 Y CA -0.078 58.039 58.100 0.029 0.000 1.299 127 Y CB 0.343 38.841 38.460 0.064 0.000 1.197 127 Y HN 0.498 nan 8.280 nan 0.000 0.517 128 Q N 5.041 124.512 119.800 -0.549 0.000 2.306 128 Q HA 0.475 4.870 4.340 0.091 0.000 0.265 128 Q C -1.004 174.653 176.000 -0.572 0.000 1.022 128 Q CA -1.352 54.202 55.803 -0.415 0.000 0.853 128 Q CB 2.054 30.666 28.738 -0.210 0.000 1.327 128 Q HN 0.512 nan 8.270 nan 0.000 0.449 129 R N 0.581 120.933 120.500 -0.248 0.000 2.637 129 R HA 0.592 4.987 4.340 0.091 0.000 0.291 129 R C -1.246 175.085 176.300 0.052 0.000 0.963 129 R CA -0.583 55.480 56.100 -0.062 0.000 0.901 129 R CB 1.551 31.927 30.300 0.126 0.000 1.160 129 R HN 0.766 nan 8.270 nan 0.000 0.457 130 A N 3.314 126.161 122.820 0.045 0.000 2.498 130 A HA 0.454 4.829 4.320 0.091 0.000 0.239 130 A C -0.838 176.823 177.584 0.128 0.000 1.068 130 A CA 0.473 52.452 52.037 -0.098 0.000 0.766 130 A CB -0.112 18.742 19.000 -0.242 0.000 1.003 130 A HN 0.599 nan 8.150 nan 0.000 0.497 131 F N -0.307 119.569 119.950 -0.122 0.000 2.686 131 F HA 0.533 5.113 4.527 0.088 0.000 0.311 131 F C 0.762 176.511 175.800 -0.085 0.000 1.128 131 F CA -0.150 57.804 58.000 -0.076 0.000 0.946 131 F CB 1.687 40.657 39.000 -0.051 0.000 1.336 131 F HN 0.779 nan 8.300 nan 0.000 0.457 132 G N 1.014 109.713 108.800 -0.169 0.000 2.335 132 G HA2 0.421 4.436 3.960 0.091 0.000 0.268 132 G HA3 0.421 4.436 3.960 0.091 0.000 0.268 132 G C 0.697 175.557 174.900 -0.065 0.000 1.228 132 G CA 0.610 45.612 45.100 -0.163 0.000 0.968 132 G HN 1.573 nan 8.290 nan 0.000 0.459 133 G N 1.727 110.469 108.800 -0.096 0.000 2.211 133 G HA2 -0.194 3.820 3.960 0.091 0.000 0.201 133 G HA3 -0.194 3.820 3.960 0.091 0.000 0.201 133 G C 0.279 175.267 174.900 0.146 0.000 0.997 133 G CA -0.006 45.054 45.100 -0.066 0.000 0.652 133 G HN 0.797 nan 8.290 nan 0.000 0.500 134 Q N 0.545 120.411 119.800 0.111 0.000 2.235 134 Q HA 0.690 5.085 4.340 0.091 0.000 0.256 134 Q C 0.009 176.061 176.000 0.087 0.000 0.951 134 Q CA 0.059 55.936 55.803 0.124 0.000 0.890 134 Q CB 2.006 30.797 28.738 0.088 0.000 1.279 134 Q HN 0.653 nan 8.270 nan 0.000 0.444 135 S N 0.939 116.692 115.700 0.088 0.000 2.607 135 S HA 0.684 5.209 4.470 0.091 0.000 0.273 135 S C -1.020 173.533 174.600 -0.078 0.000 1.148 135 S CA -0.898 57.306 58.200 0.005 0.000 0.833 135 S CB 0.873 64.082 63.200 0.016 0.000 1.130 135 S HN 0.466 nan 8.310 nan 0.000 0.470 136 L N 1.328 122.412 121.223 -0.232 0.000 2.358 136 L HA 0.591 4.985 4.340 0.091 0.000 0.268 136 L C 0.241 176.483 176.870 -1.047 0.000 1.032 136 L CA -1.111 53.380 54.840 -0.582 0.000 0.805 136 L CB 0.566 42.356 42.059 -0.448 0.000 1.253 136 L HN 0.945 nan 8.230 nan 0.000 0.452 137 K N 2.035 121.053 120.400 -2.303 0.000 3.156 137 K HA -0.241 4.133 4.320 0.091 0.000 0.266 137 K C -0.851 175.285 176.600 -0.772 0.000 0.966 137 K CA 0.379 55.680 56.287 -1.643 0.000 0.719 137 K CB -1.566 30.469 32.500 -0.776 0.000 1.333 137 K HN 0.493 nan 8.250 nan 0.000 0.468 138 F N -0.969 118.486 119.950 -0.825 0.000 2.773 138 F HA -0.293 4.185 4.527 -0.081 0.000 0.251 138 F C 1.435 176.748 175.800 -0.811 0.000 1.020 138 F CA 1.321 58.846 58.000 -0.791 0.000 0.924 138 F CB -2.071 36.532 39.000 -0.662 0.000 0.919 138 F HN 0.596 nan 8.300 nan 0.000 0.846 139 G N -0.953 107.619 108.800 -0.380 0.000 2.363 139 G HA2 -0.399 3.616 3.960 0.091 0.000 0.238 139 G HA3 -0.399 3.616 3.960 0.091 0.000 0.238 139 G C 1.374 176.187 174.900 -0.144 0.000 1.062 139 G CA 0.329 45.336 45.100 -0.156 0.000 0.629 139 G HN 0.413 nan 8.290 nan 0.000 0.514 140 K N 0.905 121.186 120.400 -0.198 0.000 2.116 140 K HA 0.085 4.460 4.320 0.091 0.000 0.203 140 K C 2.391 178.894 176.600 -0.161 0.000 1.052 140 K CA 1.286 57.482 56.287 -0.151 0.000 0.952 140 K CB -0.614 31.804 32.500 -0.138 0.000 0.729 140 K HN 0.573 nan 8.250 nan 0.000 0.446 141 G N 0.840 109.489 108.800 -0.252 0.000 3.181 141 G HA2 0.313 4.328 3.960 0.091 0.000 0.219 141 G HA3 0.313 4.328 3.960 0.091 0.000 0.219 141 G C 0.617 175.426 174.900 -0.152 0.000 1.182 141 G CA 0.420 45.377 45.100 -0.237 0.000 0.791 141 G HN 0.511 nan 8.290 nan 0.000 0.537 142 G N -0.326 108.408 108.800 -0.109 0.000 2.545 142 G HA2 -0.096 3.919 3.960 0.091 0.000 0.216 142 G HA3 -0.096 3.919 3.960 0.091 0.000 0.216 142 G C -0.318 174.555 174.900 -0.046 0.000 1.314 142 G CA -0.077 44.991 45.100 -0.053 0.000 0.906 142 G HN 0.693 nan 8.290 nan 0.000 0.563 143 Q N 0.735 120.518 119.800 -0.028 0.000 2.286 143 Q HA 0.678 5.073 4.340 0.091 0.000 0.257 143 Q C 0.342 176.278 176.000 -0.107 0.000 0.941 143 Q CA 0.782 56.540 55.803 -0.075 0.000 0.912 143 Q CB 0.987 29.659 28.738 -0.111 0.000 1.192 143 Q HN 1.709 nan 8.270 nan 0.000 0.410 144 A N 4.184 126.930 122.820 -0.124 0.000 2.306 144 A HA 0.504 4.878 4.320 0.091 0.000 0.314 144 A C -1.203 176.254 177.584 -0.211 0.000 1.164 144 A CA -0.540 51.463 52.037 -0.057 0.000 0.822 144 A CB 0.353 19.364 19.000 0.019 0.000 1.130 144 A HN 0.927 nan 8.150 nan 0.000 0.496 145 H N 1.017 120.083 119.070 -0.007 0.000 2.439 145 H HA 0.399 5.007 4.556 0.086 0.000 0.239 145 H C 0.649 175.926 175.328 -0.086 0.000 1.432 145 H CA -0.213 55.806 56.048 -0.047 0.000 1.373 145 H CB 0.368 30.088 29.762 -0.070 0.000 1.463 145 H HN 0.691 nan 8.280 nan 0.000 0.530 146 R N -0.178 120.304 120.500 -0.031 0.000 2.600 146 R HA 0.269 4.663 4.340 0.091 0.000 0.392 146 R C -0.634 175.570 176.300 -0.159 0.000 1.032 146 R CA -0.281 55.756 56.100 -0.104 0.000 1.139 146 R CB -0.364 29.850 30.300 -0.143 0.000 1.400 146 R HN 0.312 nan 8.270 nan 0.000 0.566 147 C N 2.864 122.078 119.300 -0.143 0.000 2.192 147 C HA 0.489 5.004 4.460 0.091 0.000 0.337 147 C C 0.594 175.513 174.990 -0.118 0.000 1.103 147 C CA -0.690 58.208 59.018 -0.199 0.000 1.581 147 C CB -1.293 26.262 27.740 -0.307 0.000 2.070 147 C HN 0.708 nan 8.230 nan 0.000 0.485 148 C N 5.346 124.597 119.300 -0.082 0.000 2.637 148 C HA 0.560 5.075 4.460 0.091 0.000 0.418 148 C C 0.787 175.915 174.990 0.230 0.000 1.319 148 C CA -0.539 58.492 59.018 0.021 0.000 1.949 148 C CB -2.003 25.672 27.740 -0.107 0.000 2.639 148 C HN 0.999 nan 8.230 nan 0.000 0.594 149 C N 1.137 120.669 119.300 0.387 0.000 3.082 149 C HA 0.663 5.178 4.460 0.091 0.000 0.324 149 C C -0.479 174.704 174.990 0.323 0.000 1.210 149 C CA -0.686 58.525 59.018 0.323 0.000 1.366 149 C CB 0.231 28.114 27.740 0.238 0.000 1.756 149 C HN 0.622 nan 8.230 nan 0.000 0.485 150 V N 3.813 123.786 119.914 0.099 0.000 2.056 150 V HA 0.552 4.727 4.120 0.091 0.000 0.267 150 V C 1.354 177.485 176.094 0.061 0.000 1.535 150 V CA 1.546 63.859 62.300 0.022 0.000 1.475 150 V CB -1.198 30.554 31.823 -0.118 0.000 1.441 150 V HN 2.084 nan 8.190 nan 0.000 0.500 151 A N 2.574 125.453 122.820 0.098 0.000 5.585 151 A HA -0.340 4.035 4.320 0.091 0.000 0.295 151 A C 1.541 179.178 177.584 0.090 0.000 1.985 151 A CA 1.326 53.406 52.037 0.072 0.000 0.716 151 A CB -1.498 17.518 19.000 0.026 0.000 1.237 151 A HN 0.593 nan 8.150 nan 0.000 0.371 152 D N -0.084 120.353 120.400 0.062 0.000 2.363 152 D HA 0.066 4.761 4.640 0.091 0.000 0.220 152 D C 1.445 177.777 176.300 0.054 0.000 0.994 152 D CA 0.911 54.949 54.000 0.064 0.000 0.890 152 D CB -0.164 40.659 40.800 0.040 0.000 0.906 152 D HN 0.443 nan 8.370 nan 0.000 0.530 153 R N -0.595 119.935 120.500 0.049 0.000 2.700 153 R HA 0.091 4.486 4.340 0.091 0.000 0.377 153 R C 1.504 177.858 176.300 0.090 0.000 1.130 153 R CA 0.047 56.182 56.100 0.058 0.000 1.055 153 R CB 0.355 30.672 30.300 0.028 0.000 1.387 153 R HN -0.042 nan 8.270 nan 0.000 0.580 154 T N -1.380 113.208 114.554 0.057 0.000 2.833 154 T HA -0.098 4.307 4.350 0.091 0.000 0.269 154 T C 1.911 176.621 174.700 0.016 0.000 1.054 154 T CA 1.914 64.021 62.100 0.012 0.000 1.135 154 T CB 0.056 68.940 68.868 0.027 0.000 0.869 154 T HN 0.431 nan 8.240 nan 0.000 0.466 155 G N 0.514 109.345 108.800 0.051 0.000 2.404 155 G HA2 -0.234 3.781 3.960 0.091 0.000 0.215 155 G HA3 -0.234 3.781 3.960 0.091 0.000 0.215 155 G C 1.531 176.480 174.900 0.082 0.000 1.174 155 G CA 1.017 46.148 45.100 0.051 0.000 0.780 155 G HN 0.742 nan 8.290 nan 0.000 0.537 156 H N 0.960 120.049 119.070 0.031 0.000 2.289 156 H HA -0.120 4.490 4.556 0.091 0.000 0.294 156 H C 2.515 177.936 175.328 0.155 0.000 1.095 156 H CA 1.959 58.067 56.048 0.100 0.000 1.256 156 H CB -0.283 29.514 29.762 0.058 0.000 1.359 156 H HN 0.310 nan 8.280 nan 0.000 0.487 157 S N 0.898 116.549 115.700 -0.082 0.000 2.368 157 S HA -0.106 4.419 4.470 0.091 0.000 0.224 157 S C 2.259 176.807 174.600 -0.087 0.000 1.029 157 S CA 0.867 58.973 58.200 -0.157 0.000 0.988 157 S CB -0.387 62.739 63.200 -0.125 0.000 0.838 157 S HN 0.371 nan 8.310 nan 0.000 0.462 158 L N 1.680 122.867 121.223 -0.060 0.000 2.013 158 L HA -0.053 4.342 4.340 0.091 0.000 0.212 158 L C 1.997 178.892 176.870 0.041 0.000 1.073 158 L CA 1.668 56.507 54.840 -0.003 0.000 0.753 158 L CB -0.866 41.208 42.059 0.025 0.000 0.890 158 L HN 0.274 nan 8.230 nan 0.000 0.432 159 L N -1.043 120.192 121.223 0.020 0.000 2.093 159 L HA -0.164 4.231 4.340 0.091 0.000 0.208 159 L C 2.595 179.443 176.870 -0.037 0.000 1.085 159 L CA 1.697 56.535 54.840 -0.004 0.000 0.755 159 L CB -0.902 41.130 42.059 -0.046 0.000 0.904 159 L HN 0.426 nan 8.230 nan 0.000 0.435 160 H N -1.225 117.798 119.070 -0.077 0.000 2.363 160 H HA -0.080 4.530 4.556 0.091 0.000 0.301 160 H C 2.078 177.410 175.328 0.008 0.000 1.074 160 H CA 2.067 58.088 56.048 -0.044 0.000 1.354 160 H CB -0.169 29.479 29.762 -0.190 0.000 1.397 160 H HN 0.495 nan 8.280 nan 0.000 0.516 161 T N -0.694 113.915 114.554 0.092 0.000 2.904 161 T HA -0.044 4.361 4.350 0.091 0.000 0.267 161 T C 2.303 177.017 174.700 0.022 0.000 1.059 161 T CA 0.456 62.588 62.100 0.054 0.000 1.137 161 T CB -0.550 68.357 68.868 0.065 0.000 0.879 161 T HN 0.136 nan 8.240 nan 0.000 0.467 162 L N -0.722 120.551 121.223 0.083 0.000 2.017 162 L HA -0.011 4.384 4.340 0.091 0.000 0.208 162 L C 2.637 179.518 176.870 0.018 0.000 1.073 162 L CA 1.942 56.846 54.840 0.106 0.000 0.745 162 L CB -0.634 41.563 42.059 0.230 0.000 0.894 162 L HN 0.269 nan 8.230 nan 0.000 0.432 163 Y N 0.810 121.063 120.300 -0.078 0.000 2.145 163 Y HA -0.186 4.418 4.550 0.091 0.000 0.286 163 Y C 2.303 178.109 175.900 -0.157 0.000 1.145 163 Y CA 1.482 59.497 58.100 -0.141 0.000 1.148 163 Y CB -0.796 37.528 38.460 -0.226 0.000 0.981 163 Y HN 0.089 nan 8.280 nan 0.000 0.507 164 G N 0.719 109.401 108.800 -0.197 0.000 2.476 164 G HA2 -0.318 3.697 3.960 0.091 0.000 0.218 164 G HA3 -0.318 3.697 3.960 0.091 0.000 0.218 164 G C 1.905 176.578 174.900 -0.378 0.000 1.164 164 G CA 1.002 45.943 45.100 -0.264 0.000 0.768 164 G HN 0.257 nan 8.290 nan 0.000 0.560 165 R N 0.901 121.149 120.500 -0.420 0.000 2.075 165 R HA -0.073 4.322 4.340 0.091 0.000 0.232 165 R C 3.057 178.970 176.300 -0.646 0.000 1.126 165 R CA 1.572 57.300 56.100 -0.620 0.000 0.963 165 R CB -0.832 28.887 30.300 -0.968 0.000 0.858 165 R HN 0.524 nan 8.270 nan 0.000 0.435 166 S N 0.151 115.507 115.700 -0.574 0.000 2.537 166 S HA -0.086 4.439 4.470 0.091 0.000 0.240 166 S C 1.665 176.196 174.600 -0.115 0.000 0.981 166 S CA 0.604 58.660 58.200 -0.240 0.000 0.948 166 S CB -0.151 63.080 63.200 0.053 0.000 0.759 166 S HN 0.099 nan 8.310 nan 0.000 0.531 167 L N 1.036 122.061 121.223 -0.331 0.000 2.492 167 L HA 0.311 4.706 4.340 0.091 0.000 0.223 167 L C 2.436 179.158 176.870 -0.246 0.000 1.132 167 L CA 0.894 55.566 54.840 -0.281 0.000 0.850 167 L CB -0.715 41.129 42.059 -0.360 0.000 0.966 167 L HN 0.288 nan 8.230 nan 0.000 0.454 168 R N -1.803 118.456 120.500 -0.402 0.000 2.299 168 R HA 0.055 4.450 4.340 0.091 0.000 0.197 168 R C -0.449 175.467 176.300 -0.641 0.000 0.971 168 R CA 0.342 56.086 56.100 -0.594 0.000 1.030 168 R CB 0.126 29.897 30.300 -0.882 0.000 0.932 168 R HN 0.202 nan 8.270 nan 0.000 0.477 169 Y N -0.562 119.716 120.300 -0.036 0.000 2.570 169 Y HA 0.126 4.730 4.550 0.091 0.000 0.345 169 Y C 0.297 176.227 175.900 0.050 0.000 1.014 169 Y CA -1.843 56.270 58.100 0.023 0.000 1.063 169 Y CB 0.928 39.427 38.460 0.065 0.000 1.272 169 Y HN -0.012 nan 8.280 nan 0.000 0.477 170 D N -0.837 119.693 120.400 0.217 0.000 2.663 170 D HA 0.029 4.724 4.640 0.091 0.000 0.243 170 D C -0.330 176.060 176.300 0.149 0.000 1.218 170 D CA -0.241 53.850 54.000 0.152 0.000 0.846 170 D CB -1.121 39.748 40.800 0.114 0.000 1.014 170 D HN 0.355 nan 8.370 nan 0.000 0.476 171 T N 0.039 114.683 114.554 0.150 0.000 2.928 171 T HA 0.112 4.517 4.350 0.091 0.000 0.305 171 T C 0.432 175.110 174.700 -0.037 0.000 1.035 171 T CA -0.176 61.923 62.100 -0.002 0.000 1.145 171 T CB 0.791 69.564 68.868 -0.159 0.000 0.963 171 T HN 0.039 nan 8.240 nan 0.000 0.545 172 S N 2.629 118.276 115.700 -0.088 0.000 2.399 172 S HA 0.281 4.806 4.470 0.091 0.000 0.301 172 S C -0.550 173.907 174.600 -0.237 0.000 1.093 172 S CA -0.580 57.582 58.200 -0.064 0.000 1.077 172 S CB -0.285 63.000 63.200 0.142 0.000 0.980 172 S HN 0.492 nan 8.310 nan 0.000 0.494 173 Y N 2.052 122.278 120.300 -0.124 0.000 2.336 173 Y HA 0.318 4.923 4.550 0.091 0.000 0.335 173 Y C -0.042 175.687 175.900 -0.285 0.000 1.046 173 Y CA -0.635 57.401 58.100 -0.106 0.000 1.198 173 Y CB 0.414 38.851 38.460 -0.038 0.000 1.182 173 Y HN 0.517 nan 8.280 nan 0.000 0.502 174 F N 3.109 122.930 119.950 -0.215 0.000 2.329 174 F HA 0.332 4.914 4.527 0.091 0.000 0.362 174 F C -0.250 175.504 175.800 -0.077 0.000 1.113 174 F CA -0.943 56.763 58.000 -0.491 0.000 1.212 174 F CB 0.110 38.467 39.000 -1.072 0.000 1.509 174 F HN 0.113 nan 8.300 nan 0.000 0.546 175 V N 2.118 122.174 119.914 0.237 0.000 2.614 175 V HA 0.083 4.258 4.120 0.091 0.000 0.291 175 V C 0.547 176.889 176.094 0.413 0.000 1.049 175 V CA -0.858 61.621 62.300 0.299 0.000 1.038 175 V CB 0.798 32.785 31.823 0.273 0.000 0.980 175 V HN 0.726 nan 8.190 nan 0.000 0.481 176 E N 1.985 122.368 120.200 0.305 0.000 2.230 176 E HA -0.233 4.171 4.350 0.091 0.000 0.206 176 E C -1.363 175.327 176.600 0.150 0.000 1.309 176 E CA 0.494 57.012 56.400 0.195 0.000 0.697 176 E CB -0.913 28.892 29.700 0.175 0.000 1.146 176 E HN 0.604 nan 8.360 nan 0.000 0.363 177 Y N 0.024 120.356 120.300 0.054 0.000 2.331 177 Y HA 0.387 4.992 4.550 0.091 0.000 0.334 177 Y C -0.233 175.701 175.900 0.057 0.000 0.960 177 Y CA -1.086 57.046 58.100 0.054 0.000 1.130 177 Y CB 1.072 39.565 38.460 0.056 0.000 1.164 177 Y HN 0.210 nan 8.280 nan 0.000 0.458 178 F N 3.976 123.939 119.950 0.022 0.000 2.335 178 F HA 0.666 5.249 4.527 0.092 0.000 0.365 178 F C 0.437 176.245 175.800 0.014 0.000 1.122 178 F CA -0.921 57.077 58.000 -0.005 0.000 1.151 178 F CB 0.103 39.066 39.000 -0.062 0.000 1.282 178 F HN 0.628 nan 8.300 nan 0.000 0.513 179 A N 6.898 129.610 122.820 -0.179 0.000 2.524 179 A HA 0.242 4.617 4.320 0.091 0.000 0.250 179 A C 0.442 177.981 177.584 -0.075 0.000 1.078 179 A CA -0.065 51.901 52.037 -0.118 0.000 0.761 179 A CB 0.211 19.100 19.000 -0.185 0.000 1.012 179 A HN 1.037 nan 8.150 nan 0.000 0.500 180 L N 1.521 122.792 121.223 0.080 0.000 2.194 180 L HA 0.235 4.630 4.340 0.091 0.000 0.197 180 L C 0.547 177.449 176.870 0.053 0.000 1.106 180 L CA 0.588 55.514 54.840 0.143 0.000 0.785 180 L CB -0.118 42.014 42.059 0.121 0.000 0.960 180 L HN 0.604 nan 8.230 nan 0.000 0.465 181 D N -1.111 119.300 120.400 0.019 0.000 2.559 181 D HA 0.396 5.091 4.640 0.091 0.000 0.250 181 D C -1.171 175.118 176.300 -0.017 0.000 1.135 181 D CA -0.532 53.467 54.000 -0.001 0.000 0.955 181 D CB 2.791 43.594 40.800 0.005 0.000 1.442 181 D HN -0.264 nan 8.370 nan 0.000 0.471 182 L N 0.749 121.958 121.223 -0.023 0.000 2.417 182 L HA 0.224 4.619 4.340 0.091 0.000 0.268 182 L C 0.402 177.263 176.870 -0.016 0.000 1.158 182 L CA 0.056 54.880 54.840 -0.026 0.000 0.819 182 L CB 0.206 42.247 42.059 -0.029 0.000 1.112 182 L HN 0.260 nan 8.230 nan 0.000 0.458 183 L N 4.336 125.550 121.223 -0.014 0.000 2.375 183 L HA 0.181 4.576 4.340 0.091 0.000 0.276 183 L C -0.114 176.752 176.870 -0.006 0.000 1.162 183 L CA -0.169 54.667 54.840 -0.005 0.000 0.991 183 L CB 0.047 42.107 42.059 0.002 0.000 1.315 183 L HN 0.580 nan 8.230 nan 0.000 0.431 184 M N 3.270 122.865 119.600 -0.007 0.000 2.264 184 M HA 0.298 4.833 4.480 0.091 0.000 0.352 184 M C -0.452 175.844 176.300 -0.006 0.000 1.173 184 M CA 0.071 55.365 55.300 -0.009 0.000 1.075 184 M CB 1.187 33.781 32.600 -0.010 0.000 1.621 184 M HN 0.310 nan 8.290 nan 0.000 0.457 185 E N 3.563 123.759 120.200 -0.007 0.000 2.334 185 E HA 0.248 4.653 4.350 0.091 0.000 0.280 185 E C -1.014 175.581 176.600 -0.008 0.000 0.899 185 E CA -0.306 56.090 56.400 -0.006 0.000 0.813 185 E CB 0.511 30.209 29.700 -0.002 0.000 1.318 185 E HN 0.789 nan 8.360 nan 0.000 0.399 186 N N 3.275 121.969 118.700 -0.010 0.000 2.714 186 N HA -0.219 4.576 4.740 0.091 0.000 0.253 186 N C 0.585 176.086 175.510 -0.015 0.000 1.024 186 N CA 1.564 54.607 53.050 -0.012 0.000 0.726 186 N CB -1.263 37.218 38.487 -0.011 0.000 0.908 186 N HN 1.035 nan 8.380 nan 0.000 0.542 187 G N -0.956 107.835 108.800 -0.015 0.000 2.189 187 G HA2 -0.330 3.685 3.960 0.091 0.000 0.267 187 G HA3 -0.330 3.685 3.960 0.091 0.000 0.267 187 G C -0.150 174.736 174.900 -0.024 0.000 0.975 187 G CA 0.933 46.022 45.100 -0.019 0.000 0.644 187 G HN 0.605 nan 8.290 nan 0.000 0.537 188 E N -0.801 119.387 120.200 -0.020 0.000 2.212 188 E HA 0.506 4.911 4.350 0.091 0.000 0.268 188 E C -0.276 176.314 176.600 -0.017 0.000 0.902 188 E CA -0.762 55.625 56.400 -0.021 0.000 0.779 188 E CB 2.146 31.838 29.700 -0.014 0.000 1.172 188 E HN 0.219 nan 8.360 nan 0.000 0.409 189 C N 2.681 121.970 119.300 -0.020 0.000 2.435 189 C HA 0.318 4.833 4.460 0.091 0.000 0.375 189 C C 0.957 175.946 174.990 -0.001 0.000 1.281 189 C CA -0.271 58.739 59.018 -0.014 0.000 1.963 189 C CB -0.489 27.238 27.740 -0.021 0.000 2.490 189 C HN 0.735 nan 8.230 nan 0.000 0.557 190 R N 3.199 123.700 120.500 0.002 0.000 2.509 190 R HA 0.356 4.751 4.340 0.091 0.000 0.297 190 R C 0.780 177.089 176.300 0.015 0.000 0.951 190 R CA 0.745 56.852 56.100 0.012 0.000 1.103 190 R CB 0.340 30.648 30.300 0.013 0.000 1.283 190 R HN 1.069 nan 8.270 nan 0.000 0.534 191 G N 0.145 108.945 108.800 -0.000 0.000 2.347 191 G HA2 0.088 4.103 3.960 0.091 0.000 0.224 191 G HA3 0.088 4.103 3.960 0.091 0.000 0.224 191 G C -1.624 173.257 174.900 -0.033 0.000 1.318 191 G CA -0.200 44.892 45.100 -0.013 0.000 1.016 191 G HN 0.107 nan 8.290 nan 0.000 0.469 192 V N -1.694 118.193 119.914 -0.046 0.000 2.888 192 V HA 0.815 4.990 4.120 0.091 0.000 0.309 192 V C -0.375 175.702 176.094 -0.028 0.000 1.114 192 V CA -0.869 61.400 62.300 -0.052 0.000 0.940 192 V CB 1.735 33.502 31.823 -0.093 0.000 1.021 192 V HN 1.293 nan 8.190 nan 0.000 0.426 193 I N 3.121 123.689 120.570 -0.003 0.000 2.353 193 I HA 0.851 5.076 4.170 0.091 0.000 0.293 193 I C 0.257 176.405 176.117 0.052 0.000 0.992 193 I CA -0.249 61.071 61.300 0.032 0.000 1.268 193 I CB 1.126 39.143 38.000 0.027 0.000 1.387 193 I HN 1.132 nan 8.210 nan 0.000 0.478 194 A N 7.248 130.133 122.820 0.108 0.000 2.414 194 A HA 0.634 5.009 4.320 0.091 0.000 0.306 194 A C -1.477 176.245 177.584 0.229 0.000 1.054 194 A CA -0.642 51.491 52.037 0.161 0.000 0.724 194 A CB 1.530 20.618 19.000 0.147 0.000 1.267 194 A HN 0.715 nan 8.150 nan 0.000 0.418 195 L N 2.472 123.814 121.223 0.199 0.000 2.290 195 L HA 0.528 4.923 4.340 0.091 0.000 0.284 195 L C 0.039 176.914 176.870 0.009 0.000 1.078 195 L CA -0.343 54.571 54.840 0.124 0.000 0.815 195 L CB 0.815 42.907 42.059 0.055 0.000 1.162 195 L HN 0.759 nan 8.230 nan 0.000 0.435 196 C N 6.714 125.952 119.300 -0.104 0.000 2.540 196 C HA 0.267 4.781 4.460 0.091 0.000 0.377 196 C C 1.843 176.600 174.990 -0.389 0.000 1.274 196 C CA -0.527 58.100 59.018 -0.651 0.000 1.718 196 C CB -1.575 25.853 27.740 -0.521 0.000 2.391 196 C HN 0.979 nan 8.230 nan 0.000 0.565 197 I N 3.395 123.691 120.570 -0.457 0.000 2.361 197 I HA -0.144 4.081 4.170 0.091 0.000 0.251 197 I C 2.518 178.354 176.117 -0.468 0.000 1.133 197 I CA 1.461 62.445 61.300 -0.526 0.000 1.413 197 I CB -0.387 37.113 38.000 -0.834 0.000 1.073 197 I HN 0.800 nan 8.210 nan 0.000 0.424 198 E N 0.888 120.922 120.200 -0.276 0.000 2.204 198 E HA -0.250 4.154 4.350 0.091 0.000 0.194 198 E C 0.830 177.474 176.600 0.072 0.000 0.989 198 E CA 1.559 57.974 56.400 0.025 0.000 0.824 198 E CB 0.194 29.954 29.700 0.101 0.000 0.756 198 E HN 0.637 nan 8.360 nan 0.000 0.477 199 D N -2.906 117.499 120.400 0.008 0.000 2.530 199 D HA 0.085 4.780 4.640 0.091 0.000 0.253 199 D C 1.031 177.350 176.300 0.031 0.000 1.338 199 D CA 0.620 54.648 54.000 0.048 0.000 0.806 199 D CB 0.227 41.074 40.800 0.078 0.000 1.160 199 D HN 0.220 nan 8.370 nan 0.000 0.514 200 G N 1.024 109.823 108.800 -0.003 0.000 2.184 200 G HA2 -0.309 3.706 3.960 0.091 0.000 0.264 200 G HA3 -0.309 3.706 3.960 0.091 0.000 0.264 200 G C 0.491 175.448 174.900 0.094 0.000 0.975 200 G CA 0.628 45.742 45.100 0.024 0.000 0.642 200 G HN 0.958 nan 8.290 nan 0.000 0.536 201 S N -0.509 115.251 115.700 0.101 0.000 2.593 201 S HA 0.673 5.198 4.470 0.091 0.000 0.269 201 S C 0.202 174.887 174.600 0.141 0.000 1.334 201 S CA -0.373 57.899 58.200 0.120 0.000 1.015 201 S CB 1.822 65.080 63.200 0.097 0.000 0.912 201 S HN 0.579 nan 8.310 nan 0.000 0.541 202 I N 2.095 122.698 120.570 0.055 0.000 2.378 202 I HA 0.321 4.546 4.170 0.091 0.000 0.291 202 I C -0.182 175.909 176.117 -0.044 0.000 0.992 202 I CA -0.426 60.917 61.300 0.071 0.000 1.154 202 I CB 1.123 39.150 38.000 0.045 0.000 1.315 202 I HN 0.662 nan 8.210 nan 0.000 0.448 203 H N 6.523 125.713 119.070 0.200 0.000 2.646 203 H HA 0.389 5.000 4.556 0.091 0.000 0.328 203 H C -0.611 174.811 175.328 0.155 0.000 0.998 203 H CA -0.808 55.394 56.048 0.257 0.000 1.225 203 H CB 1.522 31.507 29.762 0.372 0.000 1.457 203 H HN 0.367 nan 8.280 nan 0.000 0.505 204 R N 3.544 124.180 120.500 0.227 0.000 2.248 204 R HA 0.274 4.669 4.340 0.091 0.000 0.337 204 R C -0.120 176.289 176.300 0.181 0.000 1.106 204 R CA -0.297 55.889 56.100 0.143 0.000 0.959 204 R CB 0.113 30.465 30.300 0.087 0.000 1.075 204 R HN 0.462 nan 8.270 nan 0.000 0.480 205 I N 5.099 125.723 120.570 0.089 0.000 2.291 205 I HA 0.209 4.433 4.170 0.091 0.000 0.290 205 I C 0.544 176.699 176.117 0.064 0.000 1.050 205 I CA -0.400 60.939 61.300 0.064 0.000 1.245 205 I CB 0.525 38.362 38.000 -0.272 0.000 1.405 205 I HN 0.402 nan 8.210 nan 0.000 0.478 206 R N 5.802 126.385 120.500 0.138 0.000 2.486 206 R HA 0.941 5.336 4.340 0.091 0.000 0.286 206 R C -0.889 175.489 176.300 0.129 0.000 0.999 206 R CA -0.646 55.513 56.100 0.099 0.000 0.993 206 R CB 1.838 32.185 30.300 0.078 0.000 1.084 206 R HN 0.566 nan 8.270 nan 0.000 0.487 207 A N 1.867 124.739 122.820 0.086 0.000 2.602 207 A HA 0.350 4.724 4.320 0.091 0.000 0.290 207 A C 0.108 177.733 177.584 0.067 0.000 1.114 207 A CA -0.933 51.162 52.037 0.097 0.000 0.683 207 A CB 1.717 20.769 19.000 0.087 0.000 1.281 207 A HN 0.908 nan 8.150 nan 0.000 0.416 208 R N -0.127 120.419 120.500 0.077 0.000 2.115 208 R HA 0.025 4.420 4.340 0.091 0.000 0.226 208 R C -0.330 176.005 176.300 0.058 0.000 1.100 208 R CA 1.175 57.315 56.100 0.067 0.000 0.980 208 R CB 0.038 30.391 30.300 0.088 0.000 0.875 208 R HN 0.735 nan 8.270 nan 0.000 0.445 209 N N -0.332 118.394 118.700 0.043 0.000 2.225 209 N HA 0.205 5.000 4.740 0.091 0.000 0.298 209 N C -1.548 173.968 175.510 0.010 0.000 1.076 209 N CA -0.376 52.700 53.050 0.044 0.000 0.792 209 N CB 2.501 40.972 38.487 -0.026 0.000 1.498 209 N HN -0.110 nan 8.380 nan 0.000 0.474 210 T N 0.366 114.948 114.554 0.046 0.000 2.841 210 T HA 0.428 4.833 4.350 0.091 0.000 0.283 210 T C -0.267 174.452 174.700 0.032 0.000 1.000 210 T CA -0.504 61.595 62.100 -0.001 0.000 0.977 210 T CB 1.841 70.700 68.868 -0.014 0.000 0.979 210 T HN 0.092 nan 8.240 nan 0.000 0.446 211 V N 3.459 123.353 119.914 -0.033 0.000 2.326 211 V HA 0.305 4.480 4.120 0.091 0.000 0.281 211 V C -0.045 176.024 176.094 -0.042 0.000 1.015 211 V CA -0.835 61.454 62.300 -0.019 0.000 0.823 211 V CB 1.481 33.251 31.823 -0.088 0.000 1.009 211 V HN 0.765 nan 8.190 nan 0.000 0.436 212 V N 4.630 124.528 119.914 -0.027 0.000 2.387 212 V HA 0.540 4.715 4.120 0.091 0.000 0.260 212 V C 0.806 176.877 176.094 -0.038 0.000 1.054 212 V CA 0.249 62.521 62.300 -0.047 0.000 0.967 212 V CB 1.011 32.802 31.823 -0.052 0.000 1.036 212 V HN 0.970 nan 8.190 nan 0.000 0.481 213 A N 3.239 126.033 122.820 -0.042 0.000 3.297 213 A HA 0.459 4.834 4.320 0.091 0.000 0.304 213 A C 0.951 178.521 177.584 -0.024 0.000 0.963 213 A CA 0.217 52.241 52.037 -0.022 0.000 0.935 213 A CB 0.342 19.334 19.000 -0.013 0.000 1.093 213 A HN 0.799 nan 8.150 nan 0.000 0.480 214 T N -2.766 111.766 114.554 -0.036 0.000 3.069 214 T HA 0.474 4.879 4.350 0.091 0.000 0.252 214 T C 1.146 175.828 174.700 -0.030 0.000 1.053 214 T CA 0.914 62.987 62.100 -0.045 0.000 0.964 214 T CB -0.251 68.570 68.868 -0.077 0.000 1.005 214 T HN 2.098 nan 8.240 nan 0.000 0.532 215 G N 0.398 109.186 108.800 -0.020 0.000 2.697 215 G HA2 0.174 4.189 3.960 0.091 0.000 0.240 215 G HA3 0.174 4.189 3.960 0.091 0.000 0.240 215 G C 0.200 175.064 174.900 -0.059 0.000 1.346 215 G CA -0.527 44.553 45.100 -0.033 0.000 0.887 215 G HN 0.964 nan 8.290 nan 0.000 0.569 216 G N -1.861 106.858 108.800 -0.134 0.000 2.543 216 G HA2 0.668 4.682 3.960 0.091 0.000 0.290 216 G HA3 0.668 4.682 3.960 0.091 0.000 0.290 216 G C 0.170 175.022 174.900 -0.080 0.000 1.310 216 G CA 0.326 45.312 45.100 -0.190 0.000 1.025 216 G HN 1.813 nan 8.290 nan 0.000 0.502 217 Y N -2.155 118.064 120.300 -0.135 0.000 2.699 217 Y HA 0.489 5.094 4.550 0.092 0.000 0.282 217 Y C 1.593 177.463 175.900 -0.049 0.000 1.058 217 Y CA -0.631 57.426 58.100 -0.072 0.000 1.194 217 Y CB 0.091 38.529 38.460 -0.036 0.000 1.193 217 Y HN 0.487 nan 8.280 nan 0.000 0.562 218 G N 1.342 109.999 108.800 -0.239 0.000 2.517 218 G HA2 -0.237 3.778 3.960 0.091 0.000 0.222 218 G HA3 -0.237 3.778 3.960 0.091 0.000 0.222 218 G C 1.610 176.500 174.900 -0.016 0.000 1.109 218 G CA 0.389 45.367 45.100 -0.205 0.000 0.746 218 G HN 0.297 nan 8.290 nan 0.000 0.576 219 R N 0.722 121.237 120.500 0.025 0.000 2.346 219 R HA 0.029 4.424 4.340 0.091 0.000 0.225 219 R C 2.136 178.516 176.300 0.133 0.000 0.987 219 R CA 0.977 57.117 56.100 0.066 0.000 1.106 219 R CB -0.659 29.669 30.300 0.046 0.000 1.090 219 R HN 0.547 nan 8.270 nan 0.000 0.502 220 T N -3.230 111.445 114.554 0.201 0.000 3.088 220 T HA 0.047 4.452 4.350 0.091 0.000 0.259 220 T C 0.606 175.309 174.700 0.005 0.000 1.122 220 T CA 0.539 62.718 62.100 0.131 0.000 1.095 220 T CB -0.075 68.902 68.868 0.182 0.000 0.930 220 T HN -0.007 nan 8.240 nan 0.000 0.508 221 Y N -0.702 119.649 120.300 0.086 0.000 2.568 221 Y HA 0.527 5.133 4.550 0.092 0.000 0.327 221 Y C 0.782 176.773 175.900 0.152 0.000 1.163 221 Y CA -2.186 55.983 58.100 0.115 0.000 1.219 221 Y CB 0.860 39.356 38.460 0.060 0.000 1.308 221 Y HN -0.060 nan 8.280 nan 0.000 0.503 222 F N 0.170 120.245 119.950 0.208 0.000 2.367 222 F HA 0.110 4.692 4.527 0.091 0.000 0.298 222 F C 0.726 176.585 175.800 0.099 0.000 1.094 222 F CA 0.812 58.886 58.000 0.125 0.000 1.409 222 F CB 0.201 39.266 39.000 0.108 0.000 1.064 222 F HN 0.235 nan 8.300 nan 0.000 0.528 223 S N 0.587 116.297 115.700 0.017 0.000 2.647 223 S HA 0.636 5.161 4.470 0.091 0.000 0.300 223 S C -0.977 173.584 174.600 -0.066 0.000 1.129 223 S CA -0.421 57.700 58.200 -0.133 0.000 1.029 223 S CB 0.199 63.351 63.200 -0.080 0.000 1.007 223 S HN 0.459 nan 8.310 nan 0.000 0.484 224 C N 2.248 121.475 119.300 -0.122 0.000 3.239 224 C HA 0.680 5.195 4.460 0.091 0.000 0.329 224 C C 1.527 176.448 174.990 -0.114 0.000 1.252 224 C CA 0.002 58.946 59.018 -0.123 0.000 1.323 224 C CB 0.565 28.224 27.740 -0.135 0.000 1.663 224 C HN 0.844 nan 8.230 nan 0.000 0.487 225 T N -0.334 114.186 114.554 -0.057 0.000 3.023 225 T HA 0.102 4.507 4.350 0.091 0.000 0.266 225 T C 0.807 175.518 174.700 0.018 0.000 1.093 225 T CA 1.186 63.283 62.100 -0.005 0.000 1.129 225 T CB -0.651 68.294 68.868 0.129 0.000 0.899 225 T HN 1.320 nan 8.240 nan 0.000 0.491 226 S N 1.616 117.259 115.700 -0.094 0.000 2.589 226 S HA 0.653 5.178 4.470 0.091 0.000 0.265 226 S C 0.574 175.054 174.600 -0.200 0.000 1.342 226 S CA -0.689 57.338 58.200 -0.288 0.000 1.005 226 S CB 0.543 63.478 63.200 -0.441 0.000 0.909 226 S HN 0.706 nan 8.310 nan 0.000 0.555 227 A N 0.523 123.208 122.820 -0.226 0.000 2.327 227 A HA 0.262 4.636 4.320 0.091 0.000 0.255 227 A C 1.187 178.717 177.584 -0.089 0.000 1.099 227 A CA -0.388 51.636 52.037 -0.023 0.000 0.801 227 A CB -0.398 18.697 19.000 0.159 0.000 1.062 227 A HN 0.999 nan 8.150 nan 0.000 0.496 228 H N 0.078 119.171 119.070 0.038 0.000 2.518 228 H HA -0.081 4.530 4.556 0.092 0.000 0.289 228 H C 1.619 176.980 175.328 0.054 0.000 1.051 228 H CA 1.960 58.035 56.048 0.044 0.000 1.280 228 H CB -0.080 29.719 29.762 0.061 0.000 1.380 228 H HN 0.794 nan 8.280 nan 0.000 0.566 229 T N -2.821 111.821 114.554 0.147 0.000 3.069 229 T HA 0.110 4.515 4.350 0.091 0.000 0.252 229 T C 0.944 175.676 174.700 0.053 0.000 1.053 229 T CA -0.289 61.884 62.100 0.121 0.000 0.964 229 T CB 0.127 69.077 68.868 0.136 0.000 1.005 229 T HN -0.085 nan 8.240 nan 0.000 0.532 230 S N 3.366 119.056 115.700 -0.017 0.000 3.517 230 S HA 0.265 4.790 4.470 0.091 0.000 0.284 230 S C 1.107 175.707 174.600 0.001 0.000 1.260 230 S CA -0.264 57.891 58.200 -0.075 0.000 0.975 230 S CB -0.320 62.742 63.200 -0.230 0.000 1.540 230 S HN 0.733 nan 8.310 nan 0.000 0.506 231 T N -1.708 112.877 114.554 0.051 0.000 3.200 231 T HA 0.398 4.803 4.350 0.091 0.000 0.284 231 T C 1.083 175.845 174.700 0.103 0.000 1.009 231 T CA 0.070 62.228 62.100 0.097 0.000 0.907 231 T CB 0.217 69.159 68.868 0.123 0.000 1.120 231 T HN 0.657 nan 8.240 nan 0.000 0.534 232 G N 2.266 111.125 108.800 0.099 0.000 2.338 232 G HA2 -0.237 3.777 3.960 0.091 0.000 0.296 232 G HA3 -0.237 3.777 3.960 0.091 0.000 0.296 232 G C 0.413 175.320 174.900 0.012 0.000 1.040 232 G CA 0.325 45.478 45.100 0.089 0.000 1.004 232 G HN 0.528 nan 8.290 nan 0.000 0.509 233 D N -0.110 120.280 120.400 -0.017 0.000 2.183 233 D HA -0.046 4.648 4.640 0.091 0.000 0.203 233 D C 2.395 178.643 176.300 -0.087 0.000 0.969 233 D CA 1.422 55.383 54.000 -0.065 0.000 0.842 233 D CB -0.431 40.250 40.800 -0.198 0.000 0.957 233 D HN 0.548 nan 8.370 nan 0.000 0.484 234 G N 0.581 109.332 108.800 -0.081 0.000 2.403 234 G HA2 -0.190 3.824 3.960 0.091 0.000 0.216 234 G HA3 -0.190 3.824 3.960 0.091 0.000 0.216 234 G C 1.677 176.538 174.900 -0.065 0.000 1.154 234 G CA 1.226 46.280 45.100 -0.077 0.000 0.784 234 G HN 0.219 nan 8.290 nan 0.000 0.538 235 T N 1.961 116.479 114.554 -0.060 0.000 2.708 235 T HA -0.029 4.376 4.350 0.091 0.000 0.266 235 T C 2.777 177.426 174.700 -0.085 0.000 1.037 235 T CA 1.540 63.590 62.100 -0.083 0.000 1.146 235 T CB -0.444 68.355 68.868 -0.115 0.000 0.865 235 T HN 0.339 nan 8.240 nan 0.000 0.435 236 A N 1.291 124.071 122.820 -0.066 0.000 1.933 236 A HA -0.015 4.359 4.320 0.091 0.000 0.218 236 A C 2.390 179.959 177.584 -0.027 0.000 1.175 236 A CA 1.517 53.531 52.037 -0.039 0.000 0.628 236 A CB -0.775 18.222 19.000 -0.005 0.000 0.814 236 A HN 0.449 nan 8.150 nan 0.000 0.444 237 M N -0.945 118.635 119.600 -0.034 0.000 2.086 237 M HA -0.146 4.389 4.480 0.091 0.000 0.261 237 M C 2.118 178.396 176.300 -0.036 0.000 1.067 237 M CA 1.517 56.798 55.300 -0.032 0.000 1.116 237 M CB -0.352 32.218 32.600 -0.049 0.000 1.348 237 M HN 0.264 nan 8.290 nan 0.000 0.407 238 V N -0.143 119.740 119.914 -0.051 0.000 2.343 238 V HA -0.258 3.917 4.120 0.091 0.000 0.247 238 V C 2.252 178.315 176.094 -0.052 0.000 1.051 238 V CA 2.232 64.497 62.300 -0.057 0.000 1.036 238 V CB -0.931 30.846 31.823 -0.078 0.000 0.654 238 V HN 0.531 nan 8.190 nan 0.000 0.451 239 T N -0.391 114.128 114.554 -0.059 0.000 2.708 239 T HA -0.199 4.205 4.350 0.091 0.000 0.266 239 T C 1.986 176.680 174.700 -0.011 0.000 1.037 239 T CA 1.349 63.419 62.100 -0.050 0.000 1.146 239 T CB -0.274 68.555 68.868 -0.065 0.000 0.865 239 T HN 0.389 nan 8.240 nan 0.000 0.435 240 R N 0.828 121.325 120.500 -0.005 0.000 2.285 240 R HA 0.145 4.540 4.340 0.091 0.000 0.213 240 R C 2.319 178.623 176.300 0.008 0.000 1.068 240 R CA 0.749 56.855 56.100 0.010 0.000 1.004 240 R CB -0.188 30.121 30.300 0.015 0.000 0.873 240 R HN 0.328 nan 8.270 nan 0.000 0.467 241 A N -0.097 122.724 122.820 0.002 0.000 2.218 241 A HA 0.205 4.580 4.320 0.091 0.000 0.209 241 A C 1.448 179.045 177.584 0.021 0.000 1.168 241 A CA 0.750 52.789 52.037 0.003 0.000 0.804 241 A CB 0.068 19.063 19.000 -0.009 0.000 0.834 241 A HN 0.399 nan 8.150 nan 0.000 0.482 242 G N -1.293 107.533 108.800 0.043 0.000 2.159 242 G HA2 -0.216 3.799 3.960 0.091 0.000 0.256 242 G HA3 -0.216 3.799 3.960 0.091 0.000 0.256 242 G C 0.079 175.093 174.900 0.190 0.000 0.977 242 G CA 0.364 45.525 45.100 0.102 0.000 0.652 242 G HN 0.441 nan 8.290 nan 0.000 0.531 243 L N 1.977 123.252 121.223 0.087 0.000 2.375 243 L HA 0.491 4.885 4.340 0.091 0.000 0.271 243 L C -1.360 175.430 176.870 -0.133 0.000 1.107 243 L CA -2.231 52.637 54.840 0.046 0.000 0.806 243 L CB 1.007 43.055 42.059 -0.019 0.000 1.146 243 L HN -0.038 nan 8.230 nan 0.000 0.447 244 P HA 0.171 nan 4.420 nan 0.000 0.276 244 P C -1.028 176.042 177.300 -0.383 0.000 1.244 244 P CA -0.531 62.132 63.100 -0.730 0.000 0.801 244 P CB 1.161 32.423 31.700 -0.729 0.000 1.006 245 C N 0.719 119.797 119.300 -0.370 0.000 2.505 245 C HA 0.612 5.127 4.460 0.091 0.000 0.358 245 C C 0.222 175.101 174.990 -0.186 0.000 1.226 245 C CA -0.125 58.759 59.018 -0.223 0.000 1.900 245 C CB 1.331 28.961 27.740 -0.183 0.000 2.306 245 C HN 0.579 nan 8.230 nan 0.000 0.512 246 Q N 0.129 119.867 119.800 -0.103 0.000 2.397 246 Q HA 0.270 4.665 4.340 0.091 0.000 0.275 246 Q C -0.930 175.108 176.000 0.064 0.000 1.090 246 Q CA -0.315 55.460 55.803 -0.047 0.000 0.809 246 Q CB 1.205 29.878 28.738 -0.109 0.000 1.362 246 Q HN 0.796 nan 8.270 nan 0.000 0.431 247 D N 2.344 122.852 120.400 0.179 0.000 2.792 247 D HA -0.234 4.461 4.640 0.091 0.000 0.231 247 D C 0.720 177.249 176.300 0.381 0.000 1.160 247 D CA 0.805 55.036 54.000 0.384 0.000 0.697 247 D CB -0.639 40.342 40.800 0.302 0.000 1.070 247 D HN 0.637 nan 8.370 nan 0.000 0.426 248 L N 0.303 121.655 121.223 0.214 0.000 2.275 248 L HA -0.160 4.234 4.340 0.091 0.000 0.215 248 L C 2.591 179.594 176.870 0.221 0.000 1.119 248 L CA 1.268 56.232 54.840 0.205 0.000 0.790 248 L CB -0.281 41.810 42.059 0.053 0.000 0.919 248 L HN 0.215 nan 8.230 nan 0.000 0.443 249 E N 0.425 120.687 120.200 0.103 0.000 2.347 249 E HA -0.176 4.229 4.350 0.091 0.000 0.196 249 E C 0.290 176.832 176.600 -0.096 0.000 1.008 249 E CA 0.408 56.772 56.400 -0.059 0.000 0.852 249 E CB -0.286 29.217 29.700 -0.329 0.000 0.783 249 E HN 0.307 nan 8.360 nan 0.000 0.505 250 F N 1.997 122.020 119.950 0.122 0.000 2.464 250 F HA 0.191 4.774 4.527 0.093 0.000 0.353 250 F C -0.125 175.734 175.800 0.099 0.000 1.191 250 F CA -0.416 57.665 58.000 0.135 0.000 1.147 250 F CB 0.908 39.989 39.000 0.135 0.000 1.294 250 F HN -0.283 nan 8.300 nan 0.000 0.583 251 V N 3.783 123.808 119.914 0.185 0.000 2.378 251 V HA 0.229 4.404 4.120 0.091 0.000 0.288 251 V C -0.078 175.997 176.094 -0.032 0.000 1.016 251 V CA -1.007 61.286 62.300 -0.012 0.000 0.840 251 V CB 1.471 33.221 31.823 -0.121 0.000 0.994 251 V HN 0.592 nan 8.190 nan 0.000 0.431 252 Q N 3.759 123.543 119.800 -0.028 0.000 2.293 252 Q HA 0.342 4.737 4.340 0.091 0.000 0.263 252 Q C -1.318 174.627 176.000 -0.092 0.000 1.002 252 Q CA -0.225 55.615 55.803 0.061 0.000 0.910 252 Q CB 0.486 29.333 28.738 0.182 0.000 1.185 252 Q HN 0.620 nan 8.270 nan 0.000 0.401 253 F N 3.566 123.517 119.950 0.002 0.000 2.375 253 F HA 0.167 4.748 4.527 0.090 0.000 0.362 253 F C 0.287 176.088 175.800 0.002 0.000 1.129 253 F CA -0.570 57.419 58.000 -0.018 0.000 1.154 253 F CB 0.499 39.454 39.000 -0.076 0.000 1.205 253 F HN 0.626 nan 8.300 nan 0.000 0.513 254 H N 5.479 124.578 119.070 0.048 0.000 2.886 254 H HA 0.113 4.724 4.556 0.092 0.000 0.329 254 H C -1.741 173.565 175.328 -0.037 0.000 1.044 254 H CA -1.166 54.830 56.048 -0.086 0.000 1.456 254 H CB 1.128 30.660 29.762 -0.382 0.000 1.464 254 H HN 0.308 nan 8.280 nan 0.000 0.573 255 P HA -0.104 nan 4.420 nan 0.000 0.216 255 P C -0.040 177.286 177.300 0.044 0.000 1.153 255 P CA 1.561 64.602 63.100 -0.098 0.000 0.848 255 P CB 0.296 31.873 31.700 -0.204 0.000 0.787 256 T N -2.502 112.150 114.554 0.162 0.000 3.336 256 T HA 0.632 5.037 4.350 0.091 0.000 0.384 256 T C 0.362 175.150 174.700 0.147 0.000 1.704 256 T CA -0.868 61.331 62.100 0.164 0.000 1.334 256 T CB 0.130 69.064 68.868 0.110 0.000 1.131 256 T HN -0.022 nan 8.240 nan 0.000 0.684 257 G N 1.931 110.786 108.800 0.091 0.000 2.371 257 G HA2 0.622 4.637 3.960 0.091 0.000 0.326 257 G HA3 0.622 4.637 3.960 0.091 0.000 0.326 257 G C -0.293 174.617 174.900 0.017 0.000 1.127 257 G CA -1.038 44.066 45.100 0.006 0.000 0.885 257 G HN 0.800 nan 8.290 nan 0.000 0.477 258 I N 1.431 121.987 120.570 -0.023 0.000 2.813 258 I HA -0.004 4.221 4.170 0.091 0.000 0.287 258 I C 1.487 177.619 176.117 0.024 0.000 1.196 258 I CA -0.348 60.953 61.300 0.002 0.000 1.421 258 I CB 0.805 38.788 38.000 -0.028 0.000 1.365 258 I HN 0.701 nan 8.210 nan 0.000 0.591 259 Y N 6.207 126.456 120.300 -0.086 0.000 2.200 259 Y HA -0.055 4.549 4.550 0.091 0.000 0.290 259 Y C 1.687 177.564 175.900 -0.039 0.000 1.137 259 Y CA 1.537 59.580 58.100 -0.096 0.000 1.163 259 Y CB -0.647 37.652 38.460 -0.268 0.000 0.988 259 Y HN 0.678 nan 8.280 nan 0.000 0.518 260 G N 0.033 108.741 108.800 -0.154 0.000 2.707 260 G HA2 -0.156 3.859 3.960 0.091 0.000 0.192 260 G HA3 -0.156 3.859 3.960 0.091 0.000 0.192 260 G C 1.554 176.355 174.900 -0.164 0.000 1.471 260 G CA 1.032 46.027 45.100 -0.174 0.000 0.865 260 G HN 0.567 nan 8.290 nan 0.000 0.529 261 A N -0.608 122.168 122.820 -0.072 0.000 2.235 261 A HA 0.442 4.817 4.320 0.091 0.000 0.208 261 A C 1.910 179.375 177.584 -0.198 0.000 1.172 261 A CA 1.362 53.331 52.037 -0.113 0.000 0.786 261 A CB -0.725 18.252 19.000 -0.039 0.000 0.804 261 A HN 2.115 nan 8.150 nan 0.000 0.479 262 G N -1.435 107.254 108.800 -0.186 0.000 2.176 262 G HA2 -0.275 3.740 3.960 0.091 0.000 0.252 262 G HA3 -0.275 3.740 3.960 0.091 0.000 0.252 262 G C 0.246 175.040 174.900 -0.177 0.000 1.024 262 G CA 0.060 45.065 45.100 -0.159 0.000 0.755 262 G HN 0.612 nan 8.290 nan 0.000 0.507 263 C N -0.284 118.864 119.300 -0.253 0.000 2.652 263 C HA 0.507 5.022 4.460 0.091 0.000 0.412 263 C C 1.248 176.129 174.990 -0.182 0.000 1.294 263 C CA -0.521 58.331 59.018 -0.277 0.000 2.127 263 C CB 0.441 27.890 27.740 -0.485 0.000 2.691 263 C HN 0.722 nan 8.230 nan 0.000 0.615 264 L N 3.581 124.708 121.223 -0.161 0.000 2.360 264 L HA 0.427 4.822 4.340 0.091 0.000 0.276 264 L C -0.439 176.342 176.870 -0.148 0.000 1.121 264 L CA 0.604 55.328 54.840 -0.193 0.000 0.845 264 L CB -0.003 41.931 42.059 -0.209 0.000 1.143 264 L HN 0.529 nan 8.230 nan 0.000 0.452 265 I N 4.906 125.403 120.570 -0.122 0.000 2.330 265 I HA 0.176 4.401 4.170 0.091 0.000 0.289 265 I C 0.624 176.725 176.117 -0.026 0.000 1.001 265 I CA -0.336 60.935 61.300 -0.048 0.000 1.193 265 I CB 1.534 39.535 38.000 0.001 0.000 1.345 265 I HN 0.620 nan 8.210 nan 0.000 0.461 266 T N 3.732 118.284 114.554 -0.004 0.000 2.934 266 T HA -0.110 4.294 4.350 0.091 0.000 0.321 266 T C 1.276 176.018 174.700 0.069 0.000 1.080 266 T CA 0.409 62.544 62.100 0.057 0.000 1.132 266 T CB 0.458 69.397 68.868 0.117 0.000 1.039 266 T HN 0.809 nan 8.240 nan 0.000 0.543 267 E N 2.308 122.548 120.200 0.066 0.000 2.333 267 E HA -0.053 4.352 4.350 0.091 0.000 0.198 267 E C 2.064 178.364 176.600 -0.499 0.000 1.007 267 E CA 1.065 57.289 56.400 -0.294 0.000 0.845 267 E CB -0.694 28.670 29.700 -0.559 0.000 0.766 267 E HN 0.915 nan 8.360 nan 0.000 0.507 268 G N 0.305 109.006 108.800 -0.164 0.000 2.462 268 G HA2 -0.308 3.707 3.960 0.091 0.000 0.220 268 G HA3 -0.308 3.707 3.960 0.091 0.000 0.220 268 G C 1.584 176.485 174.900 0.002 0.000 1.121 268 G CA 0.905 46.041 45.100 0.059 0.000 0.758 268 G HN 0.397 nan 8.290 nan 0.000 0.559 269 C N 0.024 119.312 119.300 -0.019 0.000 2.413 269 C HA -0.026 4.489 4.460 0.091 0.000 0.277 269 C C 2.936 177.897 174.990 -0.049 0.000 1.228 269 C CA 0.904 59.911 59.018 -0.019 0.000 1.731 269 C CB -0.909 26.826 27.740 -0.008 0.000 2.042 269 C HN 0.474 nan 8.230 nan 0.000 0.468 270 R N 0.444 120.881 120.500 -0.105 0.000 2.092 270 R HA -0.042 4.353 4.340 0.091 0.000 0.231 270 R C 2.447 178.676 176.300 -0.119 0.000 1.119 270 R CA 1.459 57.487 56.100 -0.120 0.000 0.970 270 R CB -0.632 29.560 30.300 -0.180 0.000 0.864 270 R HN 0.649 nan 8.270 nan 0.000 0.440 271 G N 0.761 109.465 108.800 -0.160 0.000 2.443 271 G HA2 -0.197 3.818 3.960 0.091 0.000 0.219 271 G HA3 -0.197 3.818 3.960 0.091 0.000 0.219 271 G C 1.160 176.069 174.900 0.016 0.000 1.131 271 G CA 0.316 45.363 45.100 -0.089 0.000 0.775 271 G HN 0.217 nan 8.290 nan 0.000 0.547 272 E N -0.165 120.054 120.200 0.033 0.000 2.299 272 E HA 0.130 4.534 4.350 0.091 0.000 0.193 272 E C 1.798 178.422 176.600 0.041 0.000 0.998 272 E CA 0.809 57.249 56.400 0.067 0.000 0.851 272 E CB 0.402 30.142 29.700 0.067 0.000 0.795 272 E HN 0.467 nan 8.360 nan 0.000 0.492 273 G N 0.735 109.547 108.800 0.019 0.000 2.507 273 G HA2 -0.115 3.900 3.960 0.091 0.000 0.205 273 G HA3 -0.115 3.900 3.960 0.091 0.000 0.205 273 G C 0.506 175.462 174.900 0.093 0.000 0.996 273 G CA -0.286 44.847 45.100 0.055 0.000 0.776 273 G HN 0.384 nan 8.290 nan 0.000 0.532 274 G N 0.182 108.992 108.800 0.018 0.000 2.483 274 G HA2 0.544 4.559 3.960 0.091 0.000 0.248 274 G HA3 0.544 4.559 3.960 0.091 0.000 0.248 274 G C -0.162 174.774 174.900 0.060 0.000 1.248 274 G CA -0.078 45.046 45.100 0.041 0.000 0.838 274 G HN 0.315 nan 8.290 nan 0.000 0.566 275 I N 0.942 121.573 120.570 0.101 0.000 2.646 275 I HA 0.345 4.569 4.170 0.091 0.000 0.299 275 I C -0.679 175.437 176.117 -0.001 0.000 1.036 275 I CA -1.187 60.119 61.300 0.011 0.000 1.074 275 I CB 1.772 39.759 38.000 -0.022 0.000 1.258 275 I HN 0.154 nan 8.210 nan 0.000 0.430 276 L N 5.607 126.769 121.223 -0.102 0.000 2.275 276 L HA 0.486 4.881 4.340 0.091 0.000 0.288 276 L C -0.360 176.514 176.870 0.007 0.000 1.046 276 L CA -0.070 54.730 54.840 -0.067 0.000 0.805 276 L CB 1.034 42.938 42.059 -0.258 0.000 1.193 276 L HN 0.346 nan 8.230 nan 0.000 0.426 277 I N 3.898 124.659 120.570 0.319 0.000 2.545 277 I HA 0.397 4.622 4.170 0.091 0.000 0.292 277 I C -0.189 176.201 176.117 0.456 0.000 1.040 277 I CA -0.400 61.135 61.300 0.391 0.000 1.068 277 I CB 1.721 39.890 38.000 0.281 0.000 1.251 277 I HN 0.726 nan 8.210 nan 0.000 0.424 278 N N 2.811 121.740 118.700 0.382 0.000 2.491 278 N HA 0.179 4.974 4.740 0.091 0.000 0.279 278 N C 0.725 176.307 175.510 0.120 0.000 1.236 278 N CA -0.292 52.827 53.050 0.115 0.000 0.982 278 N CB 0.310 38.778 38.487 -0.032 0.000 1.194 278 N HN 0.478 nan 8.380 nan 0.000 0.582 279 S N -2.336 113.383 115.700 0.031 0.000 2.584 279 S HA -0.157 4.368 4.470 0.091 0.000 0.240 279 S C 1.203 175.842 174.600 0.065 0.000 0.975 279 S CA 0.643 58.874 58.200 0.051 0.000 0.949 279 S CB -0.459 62.731 63.200 -0.017 0.000 0.761 279 S HN 0.719 nan 8.310 nan 0.000 0.536 280 Q N 0.360 120.202 119.800 0.070 0.000 2.392 280 Q HA 0.281 4.676 4.340 0.091 0.000 0.219 280 Q C 1.461 177.507 176.000 0.076 0.000 0.895 280 Q CA 0.691 56.531 55.803 0.062 0.000 0.929 280 Q CB 0.136 28.905 28.738 0.052 0.000 1.077 280 Q HN 0.735 nan 8.270 nan 0.000 0.532 281 G N 1.057 109.921 108.800 0.107 0.000 2.232 281 G HA2 -0.257 3.758 3.960 0.091 0.000 0.226 281 G HA3 -0.257 3.758 3.960 0.091 0.000 0.226 281 G C -0.038 174.919 174.900 0.094 0.000 0.996 281 G CA 0.160 45.320 45.100 0.099 0.000 0.626 281 G HN 0.384 nan 8.290 nan 0.000 0.509 282 E N 1.129 121.392 120.200 0.105 0.000 2.384 282 E HA 0.239 4.643 4.350 0.091 0.000 0.266 282 E C 0.664 177.344 176.600 0.134 0.000 1.012 282 E CA -0.594 55.866 56.400 0.100 0.000 0.901 282 E CB 0.294 30.057 29.700 0.105 0.000 0.967 282 E HN 0.361 nan 8.360 nan 0.000 0.435 283 R N 5.264 125.799 120.500 0.059 0.000 2.606 283 R HA -0.031 4.364 4.340 0.091 0.000 0.276 283 R C 0.869 177.170 176.300 0.001 0.000 1.416 283 R CA -0.066 56.028 56.100 -0.010 0.000 1.064 283 R CB -0.500 29.762 30.300 -0.063 0.000 1.117 283 R HN 0.542 nan 8.270 nan 0.000 0.543 284 F N 2.474 122.471 119.950 0.078 0.000 2.333 284 F HA -0.093 4.490 4.527 0.093 0.000 0.300 284 F C 1.155 177.085 175.800 0.216 0.000 1.083 284 F CA 0.427 58.511 58.000 0.139 0.000 1.395 284 F CB -0.137 38.959 39.000 0.160 0.000 1.056 284 F HN 0.305 nan 8.300 nan 0.000 0.529 285 M N 0.933 120.286 119.600 -0.411 0.000 2.686 285 M HA -0.049 4.486 4.480 0.091 0.000 0.246 285 M C 1.780 178.084 176.300 0.008 0.000 1.096 285 M CA 0.758 55.949 55.300 -0.182 0.000 1.076 285 M CB -1.283 31.082 32.600 -0.393 0.000 1.504 285 M HN 0.458 nan 8.290 nan 0.000 0.524 286 E N -0.048 120.160 120.200 0.013 0.000 2.371 286 E HA -0.092 4.313 4.350 0.091 0.000 0.194 286 E C 2.070 178.699 176.600 0.049 0.000 1.012 286 E CA 0.300 56.714 56.400 0.024 0.000 0.860 286 E CB 0.318 30.020 29.700 0.003 0.000 0.811 286 E HN 0.374 nan 8.360 nan 0.000 0.502 287 R N -0.922 119.629 120.500 0.085 0.000 2.210 287 R HA -0.033 4.362 4.340 0.091 0.000 0.203 287 R C 0.928 177.158 176.300 -0.117 0.000 1.010 287 R CA 0.701 56.790 56.100 -0.020 0.000 1.008 287 R CB 0.238 30.515 30.300 -0.038 0.000 0.923 287 R HN 0.210 nan 8.270 nan 0.000 0.469 288 Y N -0.950 119.399 120.300 0.082 0.000 2.500 288 Y HA 0.395 4.999 4.550 0.090 0.000 0.284 288 Y C 0.467 176.411 175.900 0.072 0.000 1.118 288 Y CA 0.271 58.424 58.100 0.089 0.000 1.241 288 Y CB 0.835 39.370 38.460 0.124 0.000 1.171 288 Y HN 0.008 nan 8.280 nan 0.000 0.540 289 A N 0.178 123.118 122.820 0.200 0.000 2.375 289 A HA 0.482 4.857 4.320 0.091 0.000 0.291 289 A C -2.348 175.288 177.584 0.086 0.000 1.160 289 A CA -1.382 50.739 52.037 0.139 0.000 0.747 289 A CB 0.866 19.951 19.000 0.141 0.000 1.170 289 A HN -0.035 nan 8.150 nan 0.000 0.458 290 P HA -0.077 nan 4.420 nan 0.000 0.216 290 P C 1.459 178.782 177.300 0.038 0.000 1.153 290 P CA 1.079 64.204 63.100 0.041 0.000 0.844 290 P CB 0.193 31.912 31.700 0.032 0.000 0.787 291 V N 0.106 120.051 119.914 0.052 0.000 2.300 291 V HA -0.038 4.137 4.120 0.091 0.000 0.241 291 V C 2.437 178.561 176.094 0.051 0.000 1.034 291 V CA 2.172 64.500 62.300 0.047 0.000 1.021 291 V CB -1.858 29.996 31.823 0.051 0.000 0.662 291 V HN 0.038 nan 8.190 nan 0.000 0.458 292 A N -1.697 121.174 122.820 0.084 0.000 2.132 292 A HA 0.117 4.492 4.320 0.091 0.000 0.213 292 A C 1.329 178.919 177.584 0.010 0.000 1.154 292 A CA 0.829 52.907 52.037 0.068 0.000 0.753 292 A CB -0.096 18.991 19.000 0.145 0.000 0.826 292 A HN 0.575 nan 8.150 nan 0.000 0.469 293 K N -1.180 119.228 120.400 0.013 0.000 1.844 293 K HA -0.239 4.136 4.320 0.091 0.000 0.160 293 K C -0.078 176.474 176.600 -0.081 0.000 1.448 293 K CA 1.682 57.952 56.287 -0.029 0.000 0.446 293 K CB -1.188 31.286 32.500 -0.045 0.000 0.635 293 K HN 0.507 nan 8.250 nan 0.000 0.848 294 D N 0.766 121.087 120.400 -0.132 0.000 2.332 294 D HA 0.105 4.800 4.640 0.091 0.000 0.244 294 D C 0.543 176.741 176.300 -0.170 0.000 1.136 294 D CA 0.318 54.210 54.000 -0.180 0.000 0.884 294 D CB 0.073 40.741 40.800 -0.220 0.000 0.906 294 D HN 0.200 nan 8.370 nan 0.000 0.520 295 L N -0.096 121.041 121.223 -0.143 0.000 3.110 295 L HA 0.502 4.897 4.340 0.091 0.000 0.266 295 L C 0.460 177.221 176.870 -0.182 0.000 1.257 295 L CA -0.582 54.160 54.840 -0.164 0.000 1.038 295 L CB -0.180 41.805 42.059 -0.124 0.000 1.395 295 L HN 0.061 nan 8.230 nan 0.000 0.566 296 A N -1.268 121.425 122.820 -0.212 0.000 2.275 296 A HA 0.603 4.978 4.320 0.091 0.000 0.282 296 A C 0.636 177.916 177.584 -0.507 0.000 1.275 296 A CA -0.262 51.560 52.037 -0.358 0.000 0.842 296 A CB 0.070 18.956 19.000 -0.190 0.000 1.280 296 A HN 0.197 nan 8.150 nan 0.000 0.508 297 S N -0.614 114.620 115.700 -0.775 0.000 2.563 297 S HA 0.085 4.609 4.470 0.091 0.000 0.284 297 S C 1.557 175.999 174.600 -0.263 0.000 1.331 297 S CA -0.375 57.522 58.200 -0.505 0.000 1.047 297 S CB 0.261 63.223 63.200 -0.397 0.000 0.859 297 S HN 0.560 nan 8.310 nan 0.000 0.514 298 R N 1.712 122.098 120.500 -0.190 0.000 2.115 298 R HA -0.102 4.293 4.340 0.091 0.000 0.230 298 R C 1.715 177.955 176.300 -0.099 0.000 1.111 298 R CA 1.539 57.539 56.100 -0.166 0.000 0.976 298 R CB -0.458 29.760 30.300 -0.137 0.000 0.870 298 R HN 0.789 nan 8.270 nan 0.000 0.445 299 D N 0.432 120.803 120.400 -0.049 0.000 2.123 299 D HA -0.093 4.602 4.640 0.091 0.000 0.200 299 D C 1.891 178.156 176.300 -0.058 0.000 0.976 299 D CA 0.789 54.776 54.000 -0.021 0.000 0.831 299 D CB -0.440 40.385 40.800 0.041 0.000 0.974 299 D HN 0.006 nan 8.370 nan 0.000 0.469 300 V N 1.018 120.904 119.914 -0.046 0.000 2.307 300 V HA -0.200 3.975 4.120 0.091 0.000 0.245 300 V C 2.935 178.986 176.094 -0.071 0.000 1.045 300 V CA 1.230 63.518 62.300 -0.021 0.000 1.024 300 V CB -0.321 31.518 31.823 0.027 0.000 0.651 300 V HN 0.101 nan 8.190 nan 0.000 0.449 301 V N 0.928 120.776 119.914 -0.111 0.000 2.270 301 V HA -0.214 3.961 4.120 0.091 0.000 0.245 301 V C 2.749 178.781 176.094 -0.104 0.000 1.043 301 V CA 2.312 64.540 62.300 -0.120 0.000 1.014 301 V CB -0.873 30.853 31.823 -0.161 0.000 0.645 301 V HN 0.748 nan 8.190 nan 0.000 0.447 302 S N 1.445 117.078 115.700 -0.111 0.000 2.399 302 S HA -0.282 4.243 4.470 0.091 0.000 0.231 302 S C 2.087 176.594 174.600 -0.156 0.000 1.022 302 S CA 1.718 59.859 58.200 -0.098 0.000 0.983 302 S CB -0.596 62.569 63.200 -0.057 0.000 0.803 302 S HN 0.669 nan 8.310 nan 0.000 0.480 303 R N 1.222 121.600 120.500 -0.204 0.000 2.115 303 R HA 0.062 4.457 4.340 0.091 0.000 0.226 303 R C 1.995 178.206 176.300 -0.147 0.000 1.100 303 R CA 1.508 57.438 56.100 -0.283 0.000 0.980 303 R CB -0.648 29.423 30.300 -0.381 0.000 0.875 303 R HN 0.414 nan 8.270 nan 0.000 0.445 304 S N 0.942 116.505 115.700 -0.229 0.000 2.383 304 S HA -0.100 4.425 4.470 0.091 0.000 0.227 304 S C 1.875 176.245 174.600 -0.384 0.000 1.026 304 S CA 1.646 59.512 58.200 -0.558 0.000 0.981 304 S CB -0.140 62.579 63.200 -0.801 0.000 0.818 304 S HN 0.327 nan 8.310 nan 0.000 0.472 305 M N 1.123 120.627 119.600 -0.160 0.000 2.067 305 M HA -0.106 4.429 4.480 0.091 0.000 0.260 305 M C 2.349 178.552 176.300 -0.161 0.000 1.069 305 M CA 1.501 56.708 55.300 -0.154 0.000 1.117 305 M CB -1.306 31.292 32.600 -0.004 0.000 1.334 305 M HN 0.211 nan 8.290 nan 0.000 0.407 306 T N 1.117 115.615 114.554 -0.093 0.000 2.849 306 T HA -0.137 4.268 4.350 0.091 0.000 0.270 306 T C 1.680 176.402 174.700 0.036 0.000 1.066 306 T CA 1.037 63.120 62.100 -0.028 0.000 1.130 306 T CB -0.233 68.610 68.868 -0.041 0.000 0.864 306 T HN 0.136 nan 8.240 nan 0.000 0.481 307 L N 0.893 122.144 121.223 0.046 0.000 2.095 307 L HA 0.116 4.511 4.340 0.091 0.000 0.204 307 L C 2.428 179.283 176.870 -0.026 0.000 1.080 307 L CA 1.517 56.392 54.840 0.059 0.000 0.759 307 L CB -0.512 41.634 42.059 0.144 0.000 0.914 307 L HN 0.047 nan 8.230 nan 0.000 0.439 308 E N -0.253 119.869 120.200 -0.129 0.000 2.153 308 E HA -0.195 4.210 4.350 0.091 0.000 0.194 308 E C 2.279 178.775 176.600 -0.173 0.000 0.988 308 E CA 1.334 57.615 56.400 -0.199 0.000 0.811 308 E CB -0.155 29.234 29.700 -0.518 0.000 0.746 308 E HN 0.526 nan 8.360 nan 0.000 0.466 309 I N 0.596 121.072 120.570 -0.157 0.000 2.179 309 I HA -0.270 3.955 4.170 0.091 0.000 0.242 309 I C 2.592 178.656 176.117 -0.089 0.000 1.088 309 I CA 1.065 62.289 61.300 -0.125 0.000 1.357 309 I CB -0.239 37.703 38.000 -0.097 0.000 1.051 309 I HN -0.022 nan 8.210 nan 0.000 0.409 310 R N 0.767 121.226 120.500 -0.068 0.000 2.103 310 R HA -0.177 4.218 4.340 0.091 0.000 0.242 310 R C 2.091 178.354 176.300 -0.061 0.000 1.142 310 R CA 1.416 57.479 56.100 -0.061 0.000 0.960 310 R CB -0.347 29.912 30.300 -0.067 0.000 0.858 310 R HN 0.403 nan 8.270 nan 0.000 0.439 311 E N -0.923 119.242 120.200 -0.059 0.000 2.333 311 E HA -0.081 4.324 4.350 0.091 0.000 0.198 311 E C 1.310 177.878 176.600 -0.054 0.000 1.007 311 E CA 1.176 57.546 56.400 -0.051 0.000 0.845 311 E CB 0.144 29.821 29.700 -0.039 0.000 0.766 311 E HN 0.636 nan 8.360 nan 0.000 0.507 312 G N 1.321 110.081 108.800 -0.066 0.000 2.205 312 G HA2 -0.225 3.790 3.960 0.091 0.000 0.180 312 G HA3 -0.225 3.790 3.960 0.091 0.000 0.180 312 G C 0.581 175.432 174.900 -0.082 0.000 1.004 312 G CA -0.188 44.872 45.100 -0.067 0.000 0.670 312 G HN 0.165 nan 8.290 nan 0.000 0.496 313 R N 1.388 121.829 120.500 -0.098 0.000 4.031 313 R HA 0.491 4.886 4.340 0.091 0.000 0.269 313 R C 1.484 177.682 176.300 -0.169 0.000 1.668 313 R CA 0.580 56.611 56.100 -0.116 0.000 1.432 313 R CB 0.185 30.418 30.300 -0.110 0.000 1.374 313 R HN 0.413 nan 8.270 nan 0.000 0.681 314 G N -1.236 107.455 108.800 -0.182 0.000 2.611 314 G HA2 0.105 4.120 3.960 0.091 0.000 0.273 314 G HA3 0.105 4.120 3.960 0.091 0.000 0.273 314 G C 0.407 175.107 174.900 -0.334 0.000 1.305 314 G CA -0.482 44.456 45.100 -0.270 0.000 1.010 314 G HN 0.431 nan 8.290 nan 0.000 0.509 315 C N -1.524 117.425 119.300 -0.584 0.000 3.276 315 C HA 0.424 4.939 4.460 0.091 0.000 0.512 315 C C 1.755 176.404 174.990 -0.569 0.000 1.376 315 C CA 0.272 58.930 59.018 -0.601 0.000 2.319 315 C CB -0.193 27.024 27.740 -0.871 0.000 3.330 315 C HN 0.892 nan 8.230 nan 0.000 0.596 316 G N 1.640 109.884 108.800 -0.927 0.000 2.611 316 G HA2 0.327 4.342 3.960 0.091 0.000 0.273 316 G HA3 0.327 4.342 3.960 0.091 0.000 0.273 316 G C -1.528 173.269 174.900 -0.171 0.000 1.305 316 G CA -0.197 44.666 45.100 -0.396 0.000 1.010 316 G HN 0.150 nan 8.290 nan 0.000 0.509 317 P HA -0.015 nan 4.420 nan 0.000 0.223 317 P C 1.034 178.320 177.300 -0.023 0.000 1.144 317 P CA 1.186 64.279 63.100 -0.011 0.000 0.783 317 P CB 0.376 32.098 31.700 0.036 0.000 0.771 318 E N -0.891 119.283 120.200 -0.042 0.000 2.526 318 E HA 0.074 4.479 4.350 0.091 0.000 0.208 318 E C -0.371 176.176 176.600 -0.089 0.000 0.997 318 E CA -0.151 56.231 56.400 -0.030 0.000 0.961 318 E CB -0.081 29.641 29.700 0.037 0.000 1.030 318 E HN -0.080 nan 8.360 nan 0.000 0.483 319 K N 1.627 121.916 120.400 -0.186 0.000 3.974 319 K HA -0.183 4.192 4.320 0.091 0.000 0.280 319 K C -0.832 175.632 176.600 -0.226 0.000 0.949 319 K CA 0.889 57.029 56.287 -0.246 0.000 0.817 319 K CB -1.172 31.234 32.500 -0.157 0.000 1.535 319 K HN 0.329 nan 8.250 nan 0.000 0.444 320 D N -1.773 118.446 120.400 -0.302 0.000 2.510 320 D HA -0.000 4.694 4.640 0.091 0.000 0.234 320 D C 0.736 176.967 176.300 -0.116 0.000 1.178 320 D CA 0.231 54.151 54.000 -0.133 0.000 0.816 320 D CB 0.120 40.942 40.800 0.037 0.000 1.143 320 D HN 0.648 nan 8.370 nan 0.000 0.526 321 H N -1.579 117.338 119.070 -0.255 0.000 3.160 321 H HA 0.819 5.430 4.556 0.091 0.000 0.297 321 H C -1.086 174.070 175.328 -0.287 0.000 1.605 321 H CA -1.144 54.756 56.048 -0.247 0.000 1.418 321 H CB 1.315 30.869 29.762 -0.348 0.000 1.846 321 H HN -0.158 nan 8.280 nan 0.000 0.754 322 V N 0.255 120.164 119.914 -0.009 0.000 3.012 322 V HA 0.196 4.370 4.120 0.091 0.000 0.307 322 V C -1.446 174.651 176.094 0.004 0.000 1.166 322 V CA -0.796 61.457 62.300 -0.078 0.000 0.974 322 V CB 2.420 34.242 31.823 -0.002 0.000 1.040 322 V HN 0.596 nan 8.190 nan 0.000 0.428 323 Y N 3.285 123.703 120.300 0.196 0.000 2.304 323 Y HA 0.493 5.098 4.550 0.091 0.000 0.328 323 Y C 0.260 176.250 175.900 0.150 0.000 1.123 323 Y CA -0.629 57.571 58.100 0.168 0.000 1.218 323 Y CB 1.082 39.634 38.460 0.153 0.000 1.207 323 Y HN 0.375 nan 8.280 nan 0.000 0.495 324 L N 4.664 126.069 121.223 0.304 0.000 2.264 324 L HA 0.349 4.744 4.340 0.091 0.000 0.287 324 L C -0.438 176.538 176.870 0.176 0.000 1.039 324 L CA -0.523 54.430 54.840 0.187 0.000 0.829 324 L CB 0.782 42.917 42.059 0.127 0.000 1.211 324 L HN 0.690 nan 8.230 nan 0.000 0.427 325 Q N 3.735 123.629 119.800 0.156 0.000 2.286 325 Q HA 0.297 4.692 4.340 0.091 0.000 0.257 325 Q C -0.190 175.860 176.000 0.084 0.000 0.941 325 Q CA -0.116 55.769 55.803 0.137 0.000 0.912 325 Q CB 1.392 30.192 28.738 0.102 0.000 1.192 325 Q HN 0.829 nan 8.270 nan 0.000 0.410 326 L N 2.495 123.737 121.223 0.031 0.000 2.953 326 L HA 0.089 4.484 4.340 0.091 0.000 0.258 326 L C 1.308 178.052 176.870 -0.209 0.000 1.100 326 L CA 0.042 54.814 54.840 -0.113 0.000 0.971 326 L CB 0.062 42.103 42.059 -0.030 0.000 1.474 326 L HN 0.817 nan 8.230 nan 0.000 0.540 327 H N -1.035 118.014 119.070 -0.035 0.000 2.568 327 H HA -0.131 4.481 4.556 0.092 0.000 0.281 327 H C 1.922 177.251 175.328 0.001 0.000 1.028 327 H CA 1.439 57.474 56.048 -0.022 0.000 1.199 327 H CB -0.626 29.140 29.762 0.006 0.000 1.352 327 H HN 0.498 nan 8.280 nan 0.000 0.605 328 H N -0.571 118.348 119.070 -0.252 0.000 2.562 328 H HA 0.114 4.725 4.556 0.091 0.000 0.267 328 H C 0.152 175.445 175.328 -0.058 0.000 0.959 328 H CA -0.390 55.569 56.048 -0.148 0.000 1.204 328 H CB 0.058 29.703 29.762 -0.196 0.000 1.430 328 H HN 0.180 nan 8.280 nan 0.000 0.545 329 L N 3.284 124.236 121.223 -0.452 0.000 2.397 329 L HA 0.280 4.675 4.340 0.091 0.000 0.271 329 L C -1.959 174.855 176.870 -0.093 0.000 1.148 329 L CA -2.445 52.254 54.840 -0.234 0.000 0.825 329 L CB 0.505 42.406 42.059 -0.263 0.000 1.117 329 L HN 0.054 nan 8.230 nan 0.000 0.456 330 P HA 0.031 nan 4.420 nan 0.000 0.264 330 P C -1.874 175.414 177.300 -0.020 0.000 1.183 330 P CA -0.685 62.405 63.100 -0.016 0.000 0.763 330 P CB 0.021 31.717 31.700 -0.006 0.000 0.807 331 P HA -0.214 nan 4.420 nan 0.000 0.216 331 P C 1.397 178.690 177.300 -0.011 0.000 1.150 331 P CA 1.434 64.529 63.100 -0.007 0.000 0.837 331 P CB -0.202 31.498 31.700 0.000 0.000 0.786 332 E N 0.339 120.532 120.200 -0.011 0.000 2.204 332 E HA -0.249 4.156 4.350 0.091 0.000 0.195 332 E C 2.025 178.612 176.600 -0.021 0.000 0.990 332 E CA 1.104 57.495 56.400 -0.015 0.000 0.821 332 E CB -0.908 28.785 29.700 -0.013 0.000 0.750 332 E HN 0.369 nan 8.360 nan 0.000 0.477 333 Q N 0.751 120.539 119.800 -0.020 0.000 2.049 333 Q HA -0.064 4.331 4.340 0.091 0.000 0.198 333 Q C 2.551 178.539 176.000 -0.021 0.000 0.971 333 Q CA 0.865 56.655 55.803 -0.022 0.000 0.833 333 Q CB -0.008 28.721 28.738 -0.015 0.000 0.896 333 Q HN 0.323 nan 8.270 nan 0.000 0.434 334 L N 0.322 121.532 121.223 -0.022 0.000 2.079 334 L HA -0.208 4.187 4.340 0.091 0.000 0.210 334 L C 2.502 179.366 176.870 -0.011 0.000 1.081 334 L CA 1.209 56.039 54.840 -0.016 0.000 0.752 334 L CB -0.464 41.584 42.059 -0.018 0.000 0.896 334 L HN 0.290 nan 8.230 nan 0.000 0.433 335 A N -0.782 122.029 122.820 -0.014 0.000 1.898 335 A HA -0.112 4.263 4.320 0.091 0.000 0.216 335 A C 2.256 179.827 177.584 -0.021 0.000 1.181 335 A CA 1.657 53.685 52.037 -0.014 0.000 0.620 335 A CB -0.642 18.349 19.000 -0.015 0.000 0.819 335 A HN 0.195 nan 8.150 nan 0.000 0.442 336 V N -0.186 119.709 119.914 -0.033 0.000 2.488 336 V HA -0.118 4.057 4.120 0.091 0.000 0.246 336 V C 2.647 178.710 176.094 -0.052 0.000 1.046 336 V CA 1.684 63.953 62.300 -0.052 0.000 1.053 336 V CB -0.713 31.061 31.823 -0.081 0.000 0.679 336 V HN 0.409 nan 8.190 nan 0.000 0.458 337 R N 0.091 120.570 120.500 -0.034 0.000 2.090 337 R HA 0.263 4.658 4.340 0.091 0.000 0.219 337 R C 0.977 177.297 176.300 0.034 0.000 1.100 337 R CA 0.824 56.925 56.100 0.001 0.000 0.991 337 R CB -0.221 30.098 30.300 0.031 0.000 0.893 337 R HN 0.403 nan 8.270 nan 0.000 0.443 338 L N 2.008 123.244 121.223 0.022 0.000 2.913 338 L HA 0.302 4.697 4.340 0.091 0.000 0.283 338 L C -1.838 175.041 176.870 0.016 0.000 1.336 338 L CA -1.064 53.793 54.840 0.029 0.000 0.815 338 L CB 1.640 43.717 42.059 0.031 0.000 1.188 338 L HN -0.087 nan 8.230 nan 0.000 0.551 339 P HA -0.035 nan 4.420 nan 0.000 0.225 339 P C 1.485 178.787 177.300 0.004 0.000 1.156 339 P CA 0.911 64.012 63.100 0.002 0.000 0.787 339 P CB 0.464 32.160 31.700 -0.007 0.000 0.802 340 G N 1.159 109.962 108.800 0.005 0.000 2.430 340 G HA2 -0.147 3.867 3.960 0.091 0.000 0.216 340 G HA3 -0.147 3.867 3.960 0.091 0.000 0.216 340 G C 1.473 176.383 174.900 0.017 0.000 1.146 340 G CA 0.603 45.704 45.100 0.001 0.000 0.793 340 G HN 0.413 nan 8.290 nan 0.000 0.537 341 I N -2.144 118.439 120.570 0.022 0.000 3.030 341 I HA 0.204 4.429 4.170 0.091 0.000 0.270 341 I C 2.409 178.549 176.117 0.037 0.000 1.211 341 I CA 0.942 62.260 61.300 0.029 0.000 1.479 341 I CB 0.026 38.042 38.000 0.025 0.000 1.105 341 I HN -0.095 nan 8.210 nan 0.000 0.447 342 S N 0.964 116.682 115.700 0.029 0.000 2.383 342 S HA -0.162 4.362 4.470 0.091 0.000 0.229 342 S C 1.934 176.555 174.600 0.034 0.000 1.030 342 S CA 1.624 59.841 58.200 0.028 0.000 1.002 342 S CB -0.340 62.870 63.200 0.016 0.000 0.829 342 S HN 0.561 nan 8.310 nan 0.000 0.467 343 E N 0.380 120.601 120.200 0.034 0.000 2.015 343 E HA -0.120 4.285 4.350 0.091 0.000 0.191 343 E C 2.469 179.118 176.600 0.082 0.000 0.991 343 E CA 1.682 58.107 56.400 0.041 0.000 0.802 343 E CB -0.290 29.428 29.700 0.029 0.000 0.759 343 E HN 0.688 nan 8.360 nan 0.000 0.447 344 T N -1.192 113.432 114.554 0.115 0.000 2.995 344 T HA 0.078 4.483 4.350 0.091 0.000 0.269 344 T C 1.920 176.759 174.700 0.233 0.000 1.091 344 T CA 0.875 63.115 62.100 0.233 0.000 1.128 344 T CB 0.059 69.034 68.868 0.178 0.000 0.891 344 T HN 0.117 nan 8.240 nan 0.000 0.492 345 A N 1.425 124.322 122.820 0.129 0.000 1.929 345 A HA 0.181 4.556 4.320 0.091 0.000 0.216 345 A C 2.299 179.946 177.584 0.105 0.000 1.176 345 A CA 1.667 53.772 52.037 0.113 0.000 0.628 345 A CB -0.674 18.373 19.000 0.079 0.000 0.816 345 A HN 0.494 nan 8.150 nan 0.000 0.444 346 M N 0.155 119.802 119.600 0.077 0.000 2.123 346 M HA 0.043 4.578 4.480 0.091 0.000 0.263 346 M C 1.779 178.095 176.300 0.027 0.000 1.069 346 M CA 1.547 56.874 55.300 0.045 0.000 1.133 346 M CB -0.693 31.922 32.600 0.024 0.000 1.356 346 M HN 0.343 nan 8.290 nan 0.000 0.415 347 I N -1.017 119.568 120.570 0.026 0.000 2.179 347 I HA -0.267 3.957 4.170 0.091 0.000 0.242 347 I C 1.569 177.556 176.117 -0.216 0.000 1.088 347 I CA 1.390 62.626 61.300 -0.107 0.000 1.357 347 I CB -0.334 37.587 38.000 -0.132 0.000 1.051 347 I HN 0.194 nan 8.210 nan 0.000 0.409 348 F N -0.454 119.501 119.950 0.008 0.000 2.582 348 F HA 0.247 4.829 4.527 0.092 0.000 0.290 348 F C 2.057 177.867 175.800 0.016 0.000 1.115 348 F CA 0.618 58.623 58.000 0.007 0.000 1.445 348 F CB 0.031 39.031 39.000 0.001 0.000 1.126 348 F HN -0.091 nan 8.300 nan 0.000 0.574 349 A N -0.747 122.183 122.820 0.183 0.000 2.508 349 A HA 0.515 4.890 4.320 0.091 0.000 0.250 349 A C 1.622 179.259 177.584 0.089 0.000 1.208 349 A CA 0.456 52.572 52.037 0.132 0.000 0.960 349 A CB -0.603 18.475 19.000 0.131 0.000 1.099 349 A HN 0.414 nan 8.150 nan 0.000 0.542 350 G N -0.390 108.447 108.800 0.061 0.000 2.249 350 G HA2 -0.167 3.848 3.960 0.091 0.000 0.273 350 G HA3 -0.167 3.848 3.960 0.091 0.000 0.273 350 G C 0.001 174.924 174.900 0.038 0.000 1.036 350 G CA 0.466 45.588 45.100 0.036 0.000 0.824 350 G HN 0.905 nan 8.290 nan 0.000 0.504 351 V N 0.641 120.584 119.914 0.049 0.000 2.384 351 V HA 0.382 4.557 4.120 0.091 0.000 0.287 351 V C 0.058 176.171 176.094 0.032 0.000 1.020 351 V CA -0.950 61.376 62.300 0.043 0.000 0.850 351 V CB 1.827 33.689 31.823 0.064 0.000 0.987 351 V HN 0.356 nan 8.190 nan 0.000 0.436 352 D N 3.836 124.245 120.400 0.015 0.000 2.338 352 D HA 0.099 4.794 4.640 0.091 0.000 0.255 352 D C 1.180 177.491 176.300 0.018 0.000 1.237 352 D CA -0.104 53.903 54.000 0.011 0.000 0.883 352 D CB 1.806 42.605 40.800 -0.002 0.000 1.087 352 D HN 0.386 nan 8.370 nan 0.000 0.485 353 V N 2.271 122.203 119.914 0.031 0.000 2.490 353 V HA -0.167 4.007 4.120 0.091 0.000 0.250 353 V C 2.097 178.225 176.094 0.057 0.000 1.061 353 V CA 1.834 64.162 62.300 0.045 0.000 1.064 353 V CB -1.240 30.606 31.823 0.038 0.000 0.670 353 V HN 0.542 nan 8.190 nan 0.000 0.461 354 T N -1.085 113.491 114.554 0.038 0.000 3.035 354 T HA -0.037 4.368 4.350 0.091 0.000 0.268 354 T C 1.713 176.450 174.700 0.061 0.000 1.109 354 T CA 1.794 63.921 62.100 0.045 0.000 1.119 354 T CB -0.140 68.741 68.868 0.021 0.000 0.900 354 T HN 0.676 nan 8.240 nan 0.000 0.503 355 K N -0.645 119.763 120.400 0.012 0.000 2.380 355 K HA 0.229 4.604 4.320 0.091 0.000 0.200 355 K C 0.381 176.822 176.600 -0.266 0.000 1.201 355 K CA 0.177 56.413 56.287 -0.085 0.000 0.916 355 K CB 0.737 33.192 32.500 -0.075 0.000 1.187 355 K HN 0.156 nan 8.250 nan 0.000 0.498 356 E N 1.048 121.162 120.200 -0.143 0.000 2.320 356 E HA 0.344 4.748 4.350 0.091 0.000 0.264 356 E C -2.684 173.920 176.600 0.007 0.000 0.923 356 E CA -2.219 54.080 56.400 -0.169 0.000 0.796 356 E CB 1.834 31.462 29.700 -0.121 0.000 1.262 356 E HN -0.052 nan 8.360 nan 0.000 0.428 357 P HA 0.310 nan 4.420 nan 0.000 0.281 357 P C -0.180 177.197 177.300 0.128 0.000 1.249 357 P CA -0.486 62.663 63.100 0.082 0.000 0.810 357 P CB 0.882 32.579 31.700 -0.006 0.000 1.008 358 I N 1.699 122.378 120.570 0.181 0.000 2.441 358 I HA 0.222 4.447 4.170 0.091 0.000 0.287 358 I C -2.300 173.968 176.117 0.252 0.000 1.049 358 I CA -2.959 58.448 61.300 0.178 0.000 1.381 358 I CB 0.211 38.283 38.000 0.121 0.000 1.409 358 I HN 0.085 nan 8.210 nan 0.000 0.523 359 P HA 0.161 nan 4.420 nan 0.000 0.275 359 P C -0.313 176.967 177.300 -0.033 0.000 1.276 359 P CA -0.027 63.028 63.100 -0.074 0.000 0.782 359 P CB 0.661 32.098 31.700 -0.439 0.000 0.851 360 V N 2.413 122.348 119.914 0.035 0.000 3.019 360 V HA 0.832 5.007 4.120 0.091 0.000 0.317 360 V C -0.750 175.407 176.094 0.105 0.000 1.094 360 V CA -1.215 61.133 62.300 0.079 0.000 1.000 360 V CB 2.105 33.987 31.823 0.098 0.000 1.060 360 V HN 0.286 nan 8.190 nan 0.000 0.443 361 L N 1.910 123.200 121.223 0.113 0.000 2.591 361 L HA 0.723 5.117 4.340 0.091 0.000 0.257 361 L C -3.024 173.913 176.870 0.112 0.000 0.935 361 L CA -1.417 53.498 54.840 0.125 0.000 0.873 361 L CB 2.599 44.769 42.059 0.185 0.000 1.397 361 L HN 0.528 nan 8.230 nan 0.000 0.414 362 P HA 0.294 nan 4.420 nan 0.000 0.266 362 P C -1.288 176.148 177.300 0.227 0.000 1.215 362 P CA 0.125 63.305 63.100 0.133 0.000 0.763 362 P CB 0.395 32.122 31.700 0.045 0.000 0.806 363 T N -0.465 114.228 114.554 0.231 0.000 2.909 363 T HA 0.372 4.777 4.350 0.091 0.000 0.299 363 T C -0.150 174.544 174.700 -0.011 0.000 1.073 363 T CA -0.923 61.279 62.100 0.169 0.000 0.999 363 T CB 0.563 69.463 68.868 0.053 0.000 1.098 363 T HN -0.038 nan 8.240 nan 0.000 0.477 364 V N 2.717 122.429 119.914 -0.336 0.000 2.752 364 V HA 0.109 4.284 4.120 0.091 0.000 0.306 364 V C 1.103 177.052 176.094 -0.242 0.000 1.099 364 V CA 1.161 63.063 62.300 -0.663 0.000 1.240 364 V CB 0.221 31.528 31.823 -0.861 0.000 0.887 364 V HN 1.205 nan 8.190 nan 0.000 0.499 365 H N 3.560 122.437 119.070 -0.322 0.000 1.775 365 H HA 0.262 4.873 4.556 0.091 0.000 0.164 365 H C -0.566 174.718 175.328 -0.073 0.000 0.968 365 H CA 0.156 56.126 56.048 -0.130 0.000 1.007 365 H CB 0.397 30.165 29.762 0.010 0.000 0.967 365 H HN 0.537 nan 8.280 nan 0.000 0.327 366 Y N 1.251 121.363 120.300 -0.312 0.000 2.477 366 Y HA 0.447 5.053 4.550 0.093 0.000 0.347 366 Y C -1.434 174.296 175.900 -0.284 0.000 0.981 366 Y CA -1.104 56.787 58.100 -0.350 0.000 1.033 366 Y CB 1.520 39.826 38.460 -0.256 0.000 1.245 366 Y HN 0.210 nan 8.280 nan 0.000 0.455 367 N N 6.930 125.037 118.700 -0.988 0.000 2.546 367 N HA 0.180 4.974 4.740 0.091 0.000 0.238 367 N C 0.740 175.874 175.510 -0.626 0.000 0.984 367 N CA -0.451 52.170 53.050 -0.715 0.000 0.935 367 N CB 0.909 38.898 38.487 -0.831 0.000 1.122 367 N HN 0.631 nan 8.380 nan 0.000 0.510 368 M N -0.291 119.249 119.600 -0.101 0.000 2.296 368 M HA 0.070 4.605 4.480 0.091 0.000 0.265 368 M C 1.153 177.530 176.300 0.129 0.000 1.064 368 M CA 0.549 55.959 55.300 0.184 0.000 1.109 368 M CB -1.042 31.731 32.600 0.288 0.000 1.396 368 M HN 0.345 nan 8.290 nan 0.000 0.430 369 G N 0.245 109.126 108.800 0.135 0.000 2.716 369 G HA2 0.447 4.461 3.960 0.091 0.000 0.251 369 G HA3 0.447 4.461 3.960 0.091 0.000 0.251 369 G C 0.244 175.201 174.900 0.094 0.000 1.224 369 G CA 0.262 45.453 45.100 0.152 0.000 0.891 369 G HN 0.681 nan 8.290 nan 0.000 0.561 370 G N -1.393 107.442 108.800 0.058 0.000 2.373 370 G HA2 0.240 4.255 3.960 0.091 0.000 0.250 370 G HA3 0.240 4.255 3.960 0.091 0.000 0.250 370 G C -0.918 173.950 174.900 -0.054 0.000 1.304 370 G CA -0.680 44.427 45.100 0.011 0.000 0.948 370 G HN 0.789 nan 8.290 nan 0.000 0.474 371 I N 2.823 123.350 120.570 -0.072 0.000 2.396 371 I HA 0.279 4.504 4.170 0.091 0.000 0.289 371 I C -2.012 174.031 176.117 -0.124 0.000 1.056 371 I CA -1.506 59.733 61.300 -0.101 0.000 1.365 371 I CB 1.370 39.314 38.000 -0.093 0.000 1.407 371 I HN 0.079 nan 8.210 nan 0.000 0.509 372 P HA 0.042 nan 4.420 nan 0.000 0.264 372 P C -0.580 176.626 177.300 -0.157 0.000 1.183 372 P CA 0.290 63.294 63.100 -0.158 0.000 0.763 372 P CB 0.545 32.160 31.700 -0.140 0.000 0.807 373 T N 2.265 116.712 114.554 -0.177 0.000 2.956 373 T HA 0.226 4.631 4.350 0.091 0.000 0.312 373 T C -0.222 174.373 174.700 -0.174 0.000 1.151 373 T CA -0.681 61.306 62.100 -0.188 0.000 1.024 373 T CB 1.079 69.816 68.868 -0.219 0.000 1.140 373 T HN 0.265 nan 8.240 nan 0.000 0.473 374 N N 0.444 119.039 118.700 -0.175 0.000 2.307 374 N HA 0.051 4.846 4.740 0.091 0.000 0.230 374 N C 1.162 176.583 175.510 -0.150 0.000 1.297 374 N CA 0.097 53.046 53.050 -0.169 0.000 0.884 374 N CB 0.489 38.811 38.487 -0.275 0.000 1.115 374 N HN 0.782 nan 8.380 nan 0.000 0.436 375 Y N 0.229 120.481 120.300 -0.081 0.000 2.403 375 Y HA -0.025 4.581 4.550 0.094 0.000 0.291 375 Y C 1.234 177.073 175.900 -0.101 0.000 1.143 375 Y CA 0.953 59.032 58.100 -0.035 0.000 1.257 375 Y CB -0.063 38.377 38.460 -0.034 0.000 0.984 375 Y HN 0.336 nan 8.280 nan 0.000 0.550 376 K N 0.624 120.613 120.400 -0.685 0.000 2.459 376 K HA 0.180 4.555 4.320 0.091 0.000 0.193 376 K C 1.177 177.708 176.600 -0.116 0.000 1.030 376 K CA 0.629 56.632 56.287 -0.473 0.000 1.026 376 K CB -0.101 32.083 32.500 -0.527 0.000 0.809 376 K HN 0.626 nan 8.250 nan 0.000 0.504 377 G N 2.538 111.275 108.800 -0.104 0.000 2.171 377 G HA2 -0.252 3.763 3.960 0.091 0.000 0.238 377 G HA3 -0.252 3.763 3.960 0.091 0.000 0.238 377 G C -0.450 174.444 174.900 -0.010 0.000 1.039 377 G CA -0.110 44.983 45.100 -0.011 0.000 0.759 377 G HN 0.354 nan 8.290 nan 0.000 0.501 378 Q N -0.348 119.319 119.800 -0.222 0.000 2.271 378 Q HA 0.591 4.985 4.340 0.091 0.000 0.258 378 Q C 0.178 175.982 176.000 -0.327 0.000 0.936 378 Q CA -0.974 54.543 55.803 -0.476 0.000 0.909 378 Q CB 2.798 31.241 28.738 -0.493 0.000 1.253 378 Q HN 0.141 nan 8.270 nan 0.000 0.440 379 V N 4.172 123.886 119.914 -0.333 0.000 2.521 379 V HA 0.088 4.262 4.120 0.091 0.000 0.286 379 V C 0.090 176.081 176.094 -0.173 0.000 1.034 379 V CA 0.087 62.260 62.300 -0.211 0.000 1.045 379 V CB 0.071 31.789 31.823 -0.175 0.000 0.974 379 V HN 0.559 nan 8.190 nan 0.000 0.480 380 L N 6.743 127.890 121.223 -0.128 0.000 2.307 380 L HA 0.636 5.031 4.340 0.091 0.000 0.284 380 L C 0.412 177.260 176.870 -0.038 0.000 1.023 380 L CA -0.638 54.155 54.840 -0.079 0.000 0.810 380 L CB 1.325 43.351 42.059 -0.054 0.000 1.231 380 L HN 0.741 nan 8.230 nan 0.000 0.423 381 R N 0.174 120.670 120.500 -0.008 0.000 2.596 381 R HA 0.507 4.902 4.340 0.091 0.000 0.267 381 R C -0.843 175.530 176.300 0.121 0.000 1.026 381 R CA -0.837 55.294 56.100 0.053 0.000 1.087 381 R CB 1.017 31.341 30.300 0.040 0.000 1.132 381 R HN 0.450 nan 8.270 nan 0.000 0.531 382 H N 0.608 119.715 119.070 0.061 0.000 2.673 382 H HA 0.386 4.996 4.556 0.091 0.000 0.293 382 H C -1.420 173.934 175.328 0.043 0.000 1.065 382 H CA -0.454 55.629 56.048 0.058 0.000 1.236 382 H CB 1.153 30.971 29.762 0.094 0.000 1.389 382 H HN 0.353 nan 8.280 nan 0.000 0.481 383 V N 5.901 125.692 119.914 -0.205 0.000 2.384 383 V HA 0.148 4.323 4.120 0.091 0.000 0.287 383 V C 0.640 176.598 176.094 -0.227 0.000 1.020 383 V CA -0.806 61.402 62.300 -0.155 0.000 0.850 383 V CB 1.227 32.992 31.823 -0.097 0.000 0.987 383 V HN 1.126 nan 8.190 nan 0.000 0.436 384 N N 4.050 122.659 118.700 -0.152 0.000 2.725 384 N HA -0.222 4.573 4.740 0.091 0.000 0.251 384 N C 1.032 176.440 175.510 -0.171 0.000 1.031 384 N CA 0.597 53.573 53.050 -0.124 0.000 0.720 384 N CB -0.557 37.872 38.487 -0.095 0.000 0.930 384 N HN 1.462 nan 8.380 nan 0.000 0.543 385 G N -0.509 108.154 108.800 -0.228 0.000 2.187 385 G HA2 -0.330 3.685 3.960 0.091 0.000 0.261 385 G HA3 -0.330 3.685 3.960 0.091 0.000 0.261 385 G C -0.175 174.519 174.900 -0.344 0.000 1.000 385 G CA 1.103 46.096 45.100 -0.178 0.000 0.718 385 G HN 0.663 nan 8.290 nan 0.000 0.519 386 Q N -0.342 119.129 119.800 -0.549 0.000 2.394 386 Q HA 0.508 4.903 4.340 0.091 0.000 0.273 386 Q C -1.249 174.548 176.000 -0.338 0.000 1.089 386 Q CA -1.088 54.524 55.803 -0.319 0.000 0.812 386 Q CB 1.519 30.151 28.738 -0.176 0.000 1.353 386 Q HN 0.203 nan 8.270 nan 0.000 0.438 387 D N 1.932 122.275 120.400 -0.096 0.000 2.345 387 D HA 0.137 4.832 4.640 0.091 0.000 0.247 387 D C -0.760 175.513 176.300 -0.045 0.000 1.108 387 D CA 0.356 54.353 54.000 -0.005 0.000 0.894 387 D CB 0.768 41.600 40.800 0.053 0.000 1.203 387 D HN 0.239 nan 8.370 nan 0.000 0.430 388 Q N 1.087 120.865 119.800 -0.037 0.000 2.289 388 Q HA 0.433 4.828 4.340 0.091 0.000 0.270 388 Q C -1.710 174.253 176.000 -0.062 0.000 1.038 388 Q CA -0.833 54.938 55.803 -0.053 0.000 0.812 388 Q CB 1.704 30.407 28.738 -0.057 0.000 1.300 388 Q HN 0.227 nan 8.270 nan 0.000 0.427 389 V N 3.547 123.412 119.914 -0.081 0.000 2.488 389 V HA 0.176 4.351 4.120 0.091 0.000 0.277 389 V C 0.056 176.080 176.094 -0.116 0.000 1.046 389 V CA -0.507 61.721 62.300 -0.120 0.000 0.986 389 V CB 1.204 32.942 31.823 -0.141 0.000 0.989 389 V HN 0.596 nan 8.190 nan 0.000 0.475 390 V N 8.514 128.346 119.914 -0.136 0.000 2.439 390 V HA 0.151 4.326 4.120 0.091 0.000 0.271 390 V C -1.995 174.012 176.094 -0.145 0.000 1.040 390 V CA -1.311 60.917 62.300 -0.118 0.000 1.002 390 V CB 0.736 32.492 31.823 -0.111 0.000 1.000 390 V HN 0.789 nan 8.190 nan 0.000 0.477 391 P HA 0.214 nan 4.420 nan 0.000 0.267 391 P C 0.857 178.118 177.300 -0.066 0.000 1.209 391 P CA 0.957 64.009 63.100 -0.081 0.000 0.763 391 P CB 0.619 32.293 31.700 -0.044 0.000 0.816 392 G N 1.941 110.712 108.800 -0.049 0.000 2.176 392 G HA2 -0.215 3.800 3.960 0.091 0.000 0.252 392 G HA3 -0.215 3.800 3.960 0.091 0.000 0.252 392 G C -0.472 174.441 174.900 0.022 0.000 1.024 392 G CA -0.211 44.908 45.100 0.032 0.000 0.755 392 G HN 0.557 nan 8.290 nan 0.000 0.507 393 L N 0.002 121.153 121.223 -0.121 0.000 2.406 393 L HA 0.850 5.245 4.340 0.091 0.000 0.272 393 L C -0.963 175.733 176.870 -0.291 0.000 0.980 393 L CA -1.826 52.948 54.840 -0.111 0.000 0.831 393 L CB 1.257 43.247 42.059 -0.116 0.000 1.253 393 L HN 0.122 nan 8.230 nan 0.000 0.406 394 Y N 2.996 123.237 120.300 -0.098 0.000 2.570 394 Y HA 0.888 5.492 4.550 0.091 0.000 0.345 394 Y C -0.026 175.814 175.900 -0.101 0.000 1.014 394 Y CA -0.606 57.430 58.100 -0.107 0.000 1.063 394 Y CB 2.439 40.829 38.460 -0.116 0.000 1.272 394 Y HN 0.705 nan 8.280 nan 0.000 0.477 395 A N 1.091 123.938 122.820 0.045 0.000 2.488 395 A HA 0.844 5.218 4.320 0.091 0.000 0.298 395 A C -1.082 176.492 177.584 -0.016 0.000 1.044 395 A CA -0.621 51.410 52.037 -0.010 0.000 0.693 395 A CB 0.444 19.410 19.000 -0.056 0.000 1.272 395 A HN 1.085 nan 8.150 nan 0.000 0.402 396 C N -0.151 119.149 119.300 -0.001 0.000 3.236 396 C HA 1.036 5.551 4.460 0.091 0.000 0.312 396 C C 0.863 175.882 174.990 0.049 0.000 1.374 396 C CA 0.019 59.052 59.018 0.025 0.000 1.455 396 C CB 0.921 28.717 27.740 0.093 0.000 1.834 396 C HN 3.000 nan 8.230 nan 0.000 0.460 397 G N 0.465 109.330 108.800 0.108 0.000 2.593 397 G HA2 -0.200 3.815 3.960 0.091 0.000 0.237 397 G HA3 -0.200 3.815 3.960 0.091 0.000 0.237 397 G C 0.451 175.426 174.900 0.125 0.000 1.312 397 G CA 0.753 45.937 45.100 0.140 0.000 0.896 397 G HN 1.310 nan 8.290 nan 0.000 0.574 398 E N 0.073 120.334 120.200 0.101 0.000 2.204 398 E HA 0.078 4.483 4.350 0.091 0.000 0.194 398 E C 2.814 179.365 176.600 -0.081 0.000 0.989 398 E CA 1.610 57.996 56.400 -0.024 0.000 0.824 398 E CB -0.388 29.230 29.700 -0.135 0.000 0.756 398 E HN 0.944 nan 8.360 nan 0.000 0.477 399 A N 1.136 123.938 122.820 -0.030 0.000 1.972 399 A HA 0.038 4.412 4.320 0.091 0.000 0.219 399 A C 1.407 178.975 177.584 -0.026 0.000 1.169 399 A CA 1.227 53.250 52.037 -0.023 0.000 0.635 399 A CB -0.424 18.562 19.000 -0.024 0.000 0.810 399 A HN 0.357 nan 8.150 nan 0.000 0.446 400 A N -2.009 120.795 122.820 -0.027 0.000 2.246 400 A HA 0.494 4.869 4.320 0.091 0.000 0.291 400 A C 0.078 177.632 177.584 -0.051 0.000 1.103 400 A CA 0.279 52.280 52.037 -0.059 0.000 0.844 400 A CB 0.363 19.306 19.000 -0.095 0.000 1.136 400 A HN 1.037 nan 8.150 nan 0.000 0.500 401 C N 0.147 119.385 119.300 -0.103 0.000 3.384 401 C HA 0.575 5.089 4.460 0.091 0.000 0.294 401 C C 1.058 175.931 174.990 -0.196 0.000 1.062 401 C CA -0.075 58.880 59.018 -0.105 0.000 1.325 401 C CB -0.610 27.082 27.740 -0.081 0.000 1.793 401 C HN 1.129 nan 8.230 nan 0.000 0.563 402 A N 2.196 124.854 122.820 -0.270 0.000 2.239 402 A HA 0.250 4.625 4.320 0.091 0.000 0.209 402 A C 1.269 178.730 177.584 -0.206 0.000 1.171 402 A CA 1.012 52.866 52.037 -0.305 0.000 0.768 402 A CB -0.386 18.280 19.000 -0.557 0.000 0.790 402 A HN 1.570 nan 8.150 nan 0.000 0.478 403 S N -1.215 114.378 115.700 -0.178 0.000 3.315 403 S HA -0.138 4.387 4.470 0.091 0.000 0.294 403 S C 0.910 175.454 174.600 -0.093 0.000 0.856 403 S CA 0.542 58.689 58.200 -0.090 0.000 1.370 403 S CB -0.892 62.302 63.200 -0.010 0.000 1.080 403 S HN 0.639 nan 8.310 nan 0.000 0.483 404 V N 2.987 122.768 119.914 -0.222 0.000 3.235 404 V HA 0.013 4.188 4.120 0.091 0.000 0.259 404 V C 1.600 177.490 176.094 -0.341 0.000 1.133 404 V CA 1.163 63.308 62.300 -0.258 0.000 1.128 404 V CB -0.089 31.597 31.823 -0.228 0.000 0.757 404 V HN 0.866 nan 8.190 nan 0.000 0.469 405 H N -0.934 118.154 119.070 0.030 0.000 2.729 405 H HA 0.372 4.983 4.556 0.091 0.000 0.263 405 H C 1.657 176.966 175.328 -0.033 0.000 0.961 405 H CA 0.716 56.770 56.048 0.009 0.000 1.217 405 H CB 0.330 30.137 29.762 0.074 0.000 1.447 405 H HN 0.426 nan 8.280 nan 0.000 0.496 406 G N 1.441 110.272 108.800 0.051 0.000 2.622 406 G HA2 -0.419 3.596 3.960 0.091 0.000 0.307 406 G HA3 -0.419 3.596 3.960 0.091 0.000 0.307 406 G C 1.370 176.146 174.900 -0.208 0.000 1.226 406 G CA 1.603 46.666 45.100 -0.062 0.000 0.997 406 G HN 0.592 nan 8.290 nan 0.000 0.551 407 A N 0.088 122.749 122.820 -0.264 0.000 2.132 407 A HA 0.394 4.769 4.320 0.091 0.000 0.213 407 A C 1.055 178.695 177.584 0.093 0.000 1.154 407 A CA 1.751 53.607 52.037 -0.301 0.000 0.753 407 A CB -0.120 18.813 19.000 -0.111 0.000 0.826 407 A HN 1.209 nan 8.150 nan 0.000 0.469 408 N N -0.192 118.549 118.700 0.069 0.000 2.503 408 N HA 0.129 4.924 4.740 0.091 0.000 0.287 408 N C -1.289 174.263 175.510 0.069 0.000 1.096 408 N CA -0.461 52.649 53.050 0.101 0.000 0.936 408 N CB 1.304 39.845 38.487 0.090 0.000 1.570 408 N HN 0.290 nan 8.380 nan 0.000 0.504 409 R N 3.256 123.788 120.500 0.055 0.000 2.438 409 R HA 0.242 4.637 4.340 0.091 0.000 0.287 409 R C -0.498 175.781 176.300 -0.034 0.000 1.077 409 R CA -0.410 55.666 56.100 -0.039 0.000 1.034 409 R CB 0.637 30.692 30.300 -0.408 0.000 0.993 409 R HN 0.422 nan 8.270 nan 0.000 0.459 410 L N 3.303 124.538 121.223 0.019 0.000 2.349 410 L HA 0.271 4.666 4.340 0.091 0.000 0.275 410 L C 0.510 177.413 176.870 0.055 0.000 1.115 410 L CA 0.587 55.455 54.840 0.047 0.000 0.820 410 L CB 1.246 43.363 42.059 0.097 0.000 1.135 410 L HN 0.809 nan 8.230 nan 0.000 0.445 411 G N 3.710 112.595 108.800 0.143 0.000 2.305 411 G HA2 0.386 4.401 3.960 0.091 0.000 0.243 411 G HA3 0.386 4.401 3.960 0.091 0.000 0.243 411 G C 0.663 175.628 174.900 0.109 0.000 1.288 411 G CA 0.267 45.552 45.100 0.309 0.000 0.901 411 G HN 1.587 nan 8.290 nan 0.000 0.516 412 A N 1.974 124.764 122.820 -0.049 0.000 2.945 412 A HA -0.179 4.196 4.320 0.091 0.000 0.251 412 A C 1.561 179.094 177.584 -0.085 0.000 1.355 412 A CA 1.230 53.119 52.037 -0.246 0.000 0.905 412 A CB -1.804 16.754 19.000 -0.737 0.000 1.104 412 A HN 0.654 nan 8.150 nan 0.000 0.733 413 N N -0.903 117.795 118.700 -0.005 0.000 2.368 413 N HA 0.125 4.920 4.740 0.091 0.000 0.178 413 N C 1.684 177.276 175.510 0.137 0.000 1.076 413 N CA 1.139 54.254 53.050 0.108 0.000 0.889 413 N CB 0.163 38.765 38.487 0.192 0.000 1.040 413 N HN 0.550 nan 8.380 nan 0.000 0.463 414 S N 0.232 115.923 115.700 -0.015 0.000 2.371 414 S HA 0.140 4.665 4.470 0.091 0.000 0.224 414 S C 1.781 176.453 174.600 0.120 0.000 1.029 414 S CA 0.534 58.748 58.200 0.024 0.000 0.978 414 S CB -0.119 62.971 63.200 -0.184 0.000 0.833 414 S HN 0.212 nan 8.310 nan 0.000 0.466 415 L N 0.957 122.225 121.223 0.076 0.000 2.131 415 L HA -0.105 4.290 4.340 0.091 0.000 0.210 415 L C 2.402 179.335 176.870 0.106 0.000 1.092 415 L CA 0.793 55.687 54.840 0.090 0.000 0.759 415 L CB -0.523 41.574 42.059 0.063 0.000 0.903 415 L HN 0.364 nan 8.230 nan 0.000 0.435 416 L N 0.434 121.720 121.223 0.105 0.000 1.988 416 L HA -0.250 4.145 4.340 0.091 0.000 0.207 416 L C 2.265 179.213 176.870 0.130 0.000 1.071 416 L CA 2.110 57.012 54.840 0.104 0.000 0.744 416 L CB -0.736 41.393 42.059 0.117 0.000 0.893 416 L HN 0.231 nan 8.230 nan 0.000 0.433 417 D N -0.485 120.050 120.400 0.225 0.000 2.192 417 D HA -0.273 4.422 4.640 0.091 0.000 0.189 417 D C 2.107 178.610 176.300 0.338 0.000 1.007 417 D CA 2.058 56.281 54.000 0.372 0.000 0.859 417 D CB -0.262 40.823 40.800 0.475 0.000 0.936 417 D HN 0.253 nan 8.370 nan 0.000 0.447 418 L N 0.164 121.530 121.223 0.238 0.000 1.944 418 L HA -0.186 4.209 4.340 0.091 0.000 0.218 418 L C 2.890 179.845 176.870 0.143 0.000 1.075 418 L CA 1.327 56.279 54.840 0.186 0.000 0.767 418 L CB -1.173 40.975 42.059 0.147 0.000 0.890 418 L HN 0.045 nan 8.230 nan 0.000 0.434 419 V N -1.386 118.592 119.914 0.106 0.000 2.407 419 V HA -0.247 3.927 4.120 0.091 0.000 0.248 419 V C 2.387 178.487 176.094 0.011 0.000 1.055 419 V CA 1.348 63.688 62.300 0.068 0.000 1.049 419 V CB -0.367 31.499 31.823 0.073 0.000 0.662 419 V HN 0.267 nan 8.190 nan 0.000 0.455 420 V N -0.893 118.999 119.914 -0.036 0.000 2.270 420 V HA -0.200 3.975 4.120 0.091 0.000 0.245 420 V C 2.075 178.080 176.094 -0.150 0.000 1.043 420 V CA 2.212 64.401 62.300 -0.185 0.000 1.014 420 V CB -0.619 30.975 31.823 -0.382 0.000 0.645 420 V HN 0.484 nan 8.190 nan 0.000 0.447 421 F N 0.575 120.593 119.950 0.114 0.000 2.569 421 F HA 0.173 4.754 4.527 0.091 0.000 0.295 421 F C 2.314 178.126 175.800 0.021 0.000 1.115 421 F CA 0.747 58.802 58.000 0.090 0.000 1.450 421 F CB -0.641 38.407 39.000 0.079 0.000 1.107 421 F HN 0.197 nan 8.300 nan 0.000 0.563 422 G N 0.433 109.324 108.800 0.152 0.000 2.459 422 G HA2 -0.298 3.716 3.960 0.091 0.000 0.217 422 G HA3 -0.298 3.716 3.960 0.091 0.000 0.217 422 G C 1.694 176.561 174.900 -0.054 0.000 1.183 422 G CA 0.832 45.946 45.100 0.024 0.000 0.776 422 G HN 0.231 nan 8.290 nan 0.000 0.552 423 R N 0.616 121.086 120.500 -0.049 0.000 2.091 423 R HA -0.051 4.344 4.340 0.091 0.000 0.238 423 R C 2.832 179.107 176.300 -0.042 0.000 1.136 423 R CA 1.707 57.761 56.100 -0.077 0.000 0.959 423 R CB -0.442 29.828 30.300 -0.049 0.000 0.856 423 R HN 0.298 nan 8.270 nan 0.000 0.437 424 A N 0.352 123.197 122.820 0.042 0.000 1.877 424 A HA -0.186 4.189 4.320 0.091 0.000 0.216 424 A C 2.517 180.079 177.584 -0.037 0.000 1.186 424 A CA 1.582 53.656 52.037 0.062 0.000 0.620 424 A CB -1.030 18.063 19.000 0.156 0.000 0.822 424 A HN 0.607 nan 8.150 nan 0.000 0.443 425 C N -1.075 118.197 119.300 -0.047 0.000 2.398 425 C HA -0.047 4.468 4.460 0.091 0.000 0.276 425 C C 3.347 178.094 174.990 -0.406 0.000 1.222 425 C CA 1.014 59.911 59.018 -0.202 0.000 1.746 425 C CB -1.380 26.268 27.740 -0.153 0.000 2.039 425 C HN 0.705 nan 8.230 nan 0.000 0.470 426 A N 0.007 122.639 122.820 -0.315 0.000 1.883 426 A HA -0.144 4.231 4.320 0.091 0.000 0.217 426 A C 2.102 179.497 177.584 -0.316 0.000 1.186 426 A CA 1.655 53.476 52.037 -0.360 0.000 0.624 426 A CB -0.658 18.166 19.000 -0.295 0.000 0.822 426 A HN 0.618 nan 8.150 nan 0.000 0.444 427 L N -0.707 120.399 121.223 -0.196 0.000 2.046 427 L HA -0.156 4.239 4.340 0.091 0.000 0.208 427 L C 2.860 179.651 176.870 -0.132 0.000 1.077 427 L CA 1.436 56.203 54.840 -0.121 0.000 0.747 427 L CB -0.390 41.643 42.059 -0.044 0.000 0.896 427 L HN 0.321 nan 8.230 nan 0.000 0.432 428 S N -0.175 115.428 115.700 -0.162 0.000 2.399 428 S HA -0.122 4.403 4.470 0.091 0.000 0.231 428 S C 1.887 176.393 174.600 -0.158 0.000 1.022 428 S CA 1.207 59.340 58.200 -0.111 0.000 0.983 428 S CB -0.201 63.008 63.200 0.015 0.000 0.803 428 S HN 0.271 nan 8.310 nan 0.000 0.480 429 I N 1.218 121.556 120.570 -0.387 0.000 2.206 429 I HA -0.107 4.118 4.170 0.091 0.000 0.239 429 I C 2.685 178.628 176.117 -0.288 0.000 1.078 429 I CA 0.971 62.015 61.300 -0.428 0.000 1.367 429 I CB -0.564 36.997 38.000 -0.732 0.000 1.078 429 I HN 0.230 nan 8.210 nan 0.000 0.413 430 A N 0.395 123.028 122.820 -0.311 0.000 1.986 430 A HA -0.241 4.134 4.320 0.091 0.000 0.220 430 A C 2.108 179.748 177.584 0.093 0.000 1.171 430 A CA 1.928 53.972 52.037 0.012 0.000 0.640 430 A CB -0.581 18.440 19.000 0.034 0.000 0.811 430 A HN 0.536 nan 8.150 nan 0.000 0.451 431 E N -0.744 119.463 120.200 0.012 0.000 2.452 431 E HA -0.021 4.384 4.350 0.091 0.000 0.197 431 E C 2.034 178.654 176.600 0.033 0.000 1.022 431 E CA 0.679 57.097 56.400 0.029 0.000 0.890 431 E CB 0.122 29.828 29.700 0.011 0.000 0.918 431 E HN 0.776 nan 8.360 nan 0.000 0.496 432 S N 0.132 115.850 115.700 0.030 0.000 2.452 432 S HA -0.000 4.525 4.470 0.091 0.000 0.225 432 S C 1.256 175.895 174.600 0.065 0.000 1.057 432 S CA 0.235 58.460 58.200 0.041 0.000 0.949 432 S CB -0.146 63.080 63.200 0.044 0.000 0.836 432 S HN 0.356 nan 8.310 nan 0.000 0.518 433 C N 0.914 120.275 119.300 0.101 0.000 3.028 433 C HA 0.882 5.397 4.460 0.091 0.000 0.338 433 C C -0.493 174.638 174.990 0.235 0.000 1.366 433 C CA -1.243 57.859 59.018 0.140 0.000 1.610 433 C CB 1.205 29.025 27.740 0.134 0.000 2.063 433 C HN 0.433 nan 8.230 nan 0.000 0.463 434 R N 0.649 121.241 120.500 0.153 0.000 2.664 434 R HA 0.598 4.993 4.340 0.091 0.000 0.286 434 R C -2.975 173.236 176.300 -0.149 0.000 0.967 434 R CA -1.838 54.272 56.100 0.016 0.000 0.933 434 R CB 1.116 31.398 30.300 -0.031 0.000 1.146 434 R HN 0.542 nan 8.270 nan 0.000 0.468 435 P HA 0.141 nan 4.420 nan 0.000 0.276 435 P C 0.521 177.666 177.300 -0.259 0.000 1.235 435 P CA 0.354 63.055 63.100 -0.665 0.000 0.772 435 P CB 0.621 31.734 31.700 -0.979 0.000 0.871 436 G N 1.687 110.412 108.800 -0.125 0.000 2.159 436 G HA2 -0.171 3.844 3.960 0.091 0.000 0.227 436 G HA3 -0.171 3.844 3.960 0.091 0.000 0.227 436 G C -0.056 174.825 174.900 -0.032 0.000 0.986 436 G CA -0.437 44.622 45.100 -0.068 0.000 0.651 436 G HN 0.464 nan 8.290 nan 0.000 0.523 437 D N 0.282 120.676 120.400 -0.009 0.000 2.360 437 D HA 0.355 5.050 4.640 0.091 0.000 0.242 437 D C 0.863 177.177 176.300 0.023 0.000 1.184 437 D CA -0.107 53.902 54.000 0.016 0.000 0.930 437 D CB 0.524 41.350 40.800 0.044 0.000 1.161 437 D HN 0.295 nan 8.370 nan 0.000 0.447 438 K N 0.568 120.979 120.400 0.020 0.000 2.430 438 K HA 0.070 4.445 4.320 0.091 0.000 0.280 438 K C -0.926 175.692 176.600 0.030 0.000 1.063 438 K CA -0.089 56.209 56.287 0.019 0.000 1.071 438 K CB 0.106 32.614 32.500 0.014 0.000 0.899 438 K HN 0.095 nan 8.250 nan 0.000 0.473 439 V N 8.242 128.173 119.914 0.029 0.000 2.408 439 V HA 0.159 4.334 4.120 0.091 0.000 0.267 439 V C -1.942 174.169 176.094 0.030 0.000 1.047 439 V CA -1.702 60.621 62.300 0.039 0.000 0.937 439 V CB 0.732 32.580 31.823 0.043 0.000 0.999 439 V HN 0.814 nan 8.190 nan 0.000 0.472 440 P HA 0.193 nan 4.420 nan 0.000 0.276 440 P C -0.293 177.020 177.300 0.020 0.000 1.235 440 P CA -0.186 62.926 63.100 0.021 0.000 0.772 440 P CB 0.490 32.202 31.700 0.020 0.000 0.871 441 S N 3.312 119.021 115.700 0.015 0.000 2.474 441 S HA 0.302 4.826 4.470 0.091 0.000 0.276 441 S C 0.256 174.864 174.600 0.012 0.000 1.227 441 S CA -0.750 57.458 58.200 0.014 0.000 1.050 441 S CB -0.024 63.182 63.200 0.009 0.000 0.939 441 S HN 0.377 nan 8.310 nan 0.000 0.490 442 I N 2.437 123.016 120.570 0.015 0.000 2.720 442 I HA 0.214 4.439 4.170 0.091 0.000 0.287 442 I C 0.467 176.589 176.117 0.009 0.000 1.090 442 I CA -0.277 61.030 61.300 0.013 0.000 1.384 442 I CB 0.528 38.538 38.000 0.017 0.000 1.420 442 I HN 0.651 nan 8.210 nan 0.000 0.575 443 K N 7.486 127.890 120.400 0.006 0.000 2.436 443 K HA 0.065 4.440 4.320 0.091 0.000 0.275 443 K C -1.674 174.929 176.600 0.005 0.000 0.999 443 K CA -0.863 55.427 56.287 0.004 0.000 0.980 443 K CB -0.005 32.497 32.500 0.002 0.000 0.919 443 K HN 0.446 nan 8.250 nan 0.000 0.484 444 P HA -0.228 nan 4.420 nan 0.000 0.218 444 P C 0.128 177.431 177.300 0.005 0.000 1.154 444 P CA 1.562 64.665 63.100 0.005 0.000 0.872 444 P CB 0.062 31.764 31.700 0.004 0.000 0.790 445 N N -2.142 116.561 118.700 0.004 0.000 2.401 445 N HA 0.350 5.145 4.740 0.091 0.000 0.264 445 N C -0.261 175.249 175.510 0.001 0.000 1.238 445 N CA -0.376 52.676 53.050 0.003 0.000 0.889 445 N CB 0.739 39.227 38.487 0.002 0.000 1.196 445 N HN -0.047 nan 8.380 nan 0.000 0.511 446 A N 0.197 123.019 122.820 0.002 0.000 2.340 446 A HA 0.600 4.975 4.320 0.091 0.000 0.268 446 A C 1.389 178.973 177.584 0.001 0.000 1.100 446 A CA 0.396 52.434 52.037 0.001 0.000 0.803 446 A CB 0.025 19.026 19.000 0.003 0.000 1.043 446 A HN 0.562 nan 8.150 nan 0.000 0.488 447 G N 0.854 109.652 108.800 -0.003 0.000 2.136 447 G HA2 -0.248 3.767 3.960 0.091 0.000 0.242 447 G HA3 -0.248 3.767 3.960 0.091 0.000 0.242 447 G C 0.624 175.514 174.900 -0.017 0.000 0.989 447 G CA 0.799 45.895 45.100 -0.006 0.000 0.682 447 G HN 0.920 nan 8.290 nan 0.000 0.522 448 E N -0.094 120.096 120.200 -0.017 0.000 2.047 448 E HA -0.088 4.317 4.350 0.091 0.000 0.191 448 E C 2.126 178.705 176.600 -0.034 0.000 0.987 448 E CA 1.324 57.709 56.400 -0.025 0.000 0.799 448 E CB -0.062 29.629 29.700 -0.015 0.000 0.752 448 E HN 0.715 nan 8.360 nan 0.000 0.449 449 E N -0.193 119.993 120.200 -0.024 0.000 2.265 449 E HA -0.119 4.286 4.350 0.091 0.000 0.196 449 E C 2.010 178.593 176.600 -0.029 0.000 0.996 449 E CA 0.955 57.342 56.400 -0.022 0.000 0.832 449 E CB 0.156 29.849 29.700 -0.012 0.000 0.756 449 E HN 0.130 nan 8.360 nan 0.000 0.491 450 S N 0.081 115.763 115.700 -0.031 0.000 2.371 450 S HA -0.098 4.427 4.470 0.091 0.000 0.224 450 S C 2.181 176.739 174.600 -0.070 0.000 1.029 450 S CA 0.683 58.865 58.200 -0.031 0.000 0.978 450 S CB -0.066 63.125 63.200 -0.014 0.000 0.833 450 S HN 0.063 nan 8.310 nan 0.000 0.466 451 V N 2.522 122.372 119.914 -0.106 0.000 2.295 451 V HA -0.170 4.005 4.120 0.091 0.000 0.246 451 V C 2.350 178.319 176.094 -0.208 0.000 1.049 451 V CA 1.636 63.807 62.300 -0.215 0.000 1.024 451 V CB -0.661 31.017 31.823 -0.242 0.000 0.648 451 V HN 0.464 nan 8.190 nan 0.000 0.447 452 M N 0.100 119.631 119.600 -0.116 0.000 2.202 452 M HA -0.209 4.326 4.480 0.091 0.000 0.262 452 M C 2.256 178.529 176.300 -0.044 0.000 1.063 452 M CA 1.789 57.050 55.300 -0.064 0.000 1.097 452 M CB -0.776 31.803 32.600 -0.034 0.000 1.382 452 M HN 0.533 nan 8.290 nan 0.000 0.413 453 N N 0.918 119.588 118.700 -0.050 0.000 2.142 453 N HA -0.160 4.635 4.740 0.091 0.000 0.186 453 N C 1.808 177.290 175.510 -0.048 0.000 1.023 453 N CA 0.906 53.933 53.050 -0.038 0.000 0.852 453 N CB 0.015 38.483 38.487 -0.031 0.000 0.998 453 N HN 0.277 nan 8.380 nan 0.000 0.424 454 L N 1.737 122.911 121.223 -0.081 0.000 2.046 454 L HA -0.181 4.214 4.340 0.091 0.000 0.208 454 L C 1.831 178.673 176.870 -0.047 0.000 1.077 454 L CA 1.988 56.770 54.840 -0.096 0.000 0.747 454 L CB -1.365 40.597 42.059 -0.163 0.000 0.896 454 L HN 0.168 nan 8.230 nan 0.000 0.432 455 D N -0.366 120.025 120.400 -0.016 0.000 2.117 455 D HA -0.216 4.479 4.640 0.091 0.000 0.198 455 D C 2.258 178.688 176.300 0.218 0.000 0.982 455 D CA 1.213 55.314 54.000 0.169 0.000 0.828 455 D CB 0.162 41.082 40.800 0.200 0.000 0.967 455 D HN 0.170 nan 8.370 nan 0.000 0.464 456 K N -0.732 119.734 120.400 0.109 0.000 2.148 456 K HA -0.048 4.327 4.320 0.091 0.000 0.204 456 K C 1.782 178.416 176.600 0.057 0.000 1.050 456 K CA 0.535 56.880 56.287 0.096 0.000 0.942 456 K CB -0.007 32.512 32.500 0.032 0.000 0.724 456 K HN 0.081 nan 8.250 nan 0.000 0.446 457 L N 0.748 121.972 121.223 0.002 0.000 2.395 457 L HA 0.010 4.405 4.340 0.091 0.000 0.218 457 L C 2.172 178.992 176.870 -0.083 0.000 1.130 457 L CA 1.122 55.937 54.840 -0.043 0.000 0.826 457 L CB -0.262 41.758 42.059 -0.065 0.000 0.941 457 L HN 0.081 nan 8.230 nan 0.000 0.451 458 R N -1.243 119.184 120.500 -0.122 0.000 2.153 458 R HA 0.022 4.417 4.340 0.091 0.000 0.218 458 R C 0.976 176.964 176.300 -0.521 0.000 1.072 458 R CA 0.980 56.875 56.100 -0.341 0.000 0.990 458 R CB 0.065 30.100 30.300 -0.441 0.000 0.889 458 R HN 0.319 nan 8.270 nan 0.000 0.452 459 F N -0.130 119.807 119.950 -0.021 0.000 2.683 459 F HA 0.389 4.971 4.527 0.091 0.000 0.306 459 F C 0.621 176.380 175.800 -0.068 0.000 1.102 459 F CA -0.516 57.460 58.000 -0.039 0.000 1.244 459 F CB 0.355 39.340 39.000 -0.024 0.000 1.029 459 F HN -0.162 nan 8.300 nan 0.000 0.545 460 A N 1.519 124.362 122.820 0.039 0.000 2.540 460 A HA -0.106 4.269 4.320 0.091 0.000 0.264 460 A C 0.835 178.380 177.584 -0.065 0.000 1.080 460 A CA 0.465 52.493 52.037 -0.015 0.000 0.776 460 A CB -0.564 18.411 19.000 -0.041 0.000 1.011 460 A HN 0.586 nan 8.150 nan 0.000 0.514 461 N N 2.637 121.305 118.700 -0.053 0.000 2.453 461 N HA 0.196 4.991 4.740 0.091 0.000 0.270 461 N C 0.767 176.232 175.510 -0.074 0.000 1.195 461 N CA 0.105 53.103 53.050 -0.085 0.000 0.902 461 N CB 0.185 38.641 38.487 -0.051 0.000 1.186 461 N HN 0.776 nan 8.380 nan 0.000 0.510 462 G N -1.001 107.760 108.800 -0.065 0.000 2.509 462 G HA2 -0.008 4.007 3.960 0.091 0.000 0.269 462 G HA3 -0.008 4.007 3.960 0.091 0.000 0.269 462 G C 0.699 175.607 174.900 0.014 0.000 1.416 462 G CA 0.020 45.108 45.100 -0.019 0.000 1.052 462 G HN 0.128 nan 8.290 nan 0.000 0.542 463 T N -1.470 113.134 114.554 0.083 0.000 3.023 463 T HA 0.240 4.645 4.350 0.091 0.000 0.249 463 T C 0.778 175.518 174.700 0.066 0.000 1.050 463 T CA -0.002 62.144 62.100 0.077 0.000 1.088 463 T CB -0.264 68.662 68.868 0.097 0.000 0.946 463 T HN 0.221 nan 8.240 nan 0.000 0.480 464 I N 3.320 123.934 120.570 0.074 0.000 2.339 464 I HA 0.430 4.654 4.170 0.091 0.000 0.290 464 I C 0.221 176.379 176.117 0.069 0.000 0.994 464 I CA -1.023 60.313 61.300 0.061 0.000 1.191 464 I CB 1.420 39.445 38.000 0.043 0.000 1.343 464 I HN 0.115 nan 8.210 nan 0.000 0.458 465 R N 4.284 124.839 120.500 0.092 0.000 2.539 465 R HA 0.228 4.623 4.340 0.091 0.000 0.275 465 R C 0.434 176.788 176.300 0.091 0.000 1.077 465 R CA -0.192 55.983 56.100 0.125 0.000 1.097 465 R CB 1.013 31.438 30.300 0.208 0.000 1.018 465 R HN 0.709 nan 8.270 nan 0.000 0.483 466 T N 1.797 116.404 114.554 0.089 0.000 2.653 466 T HA -0.234 4.170 4.350 0.091 0.000 0.268 466 T C 1.801 176.538 174.700 0.061 0.000 1.035 466 T CA 2.376 64.512 62.100 0.060 0.000 1.154 466 T CB -0.305 68.594 68.868 0.052 0.000 0.862 466 T HN 0.817 nan 8.240 nan 0.000 0.441 467 S N 1.789 117.531 115.700 0.069 0.000 2.382 467 S HA -0.111 4.414 4.470 0.091 0.000 0.228 467 S C 1.903 176.543 174.600 0.067 0.000 1.027 467 S CA 0.979 59.220 58.200 0.068 0.000 0.991 467 S CB -0.418 62.818 63.200 0.061 0.000 0.823 467 S HN 0.593 nan 8.310 nan 0.000 0.469 468 E N 0.678 120.915 120.200 0.061 0.000 2.106 468 E HA -0.012 4.393 4.350 0.091 0.000 0.192 468 E C 1.963 178.588 176.600 0.042 0.000 0.984 468 E CA 0.856 57.286 56.400 0.050 0.000 0.806 468 E CB -0.221 29.508 29.700 0.047 0.000 0.750 468 E HN 0.352 nan 8.360 nan 0.000 0.458 469 L N 1.102 122.351 121.223 0.042 0.000 2.109 469 L HA -0.077 4.318 4.340 0.091 0.000 0.207 469 L C 2.312 179.206 176.870 0.040 0.000 1.086 469 L CA 1.473 56.333 54.840 0.033 0.000 0.760 469 L CB -0.233 41.841 42.059 0.025 0.000 0.910 469 L HN -0.081 nan 8.230 nan 0.000 0.437 470 R N -0.744 119.787 120.500 0.052 0.000 2.091 470 R HA -0.211 4.183 4.340 0.091 0.000 0.238 470 R C 2.300 178.650 176.300 0.083 0.000 1.136 470 R CA 2.063 58.204 56.100 0.069 0.000 0.959 470 R CB -0.513 29.837 30.300 0.082 0.000 0.856 470 R HN 0.395 nan 8.270 nan 0.000 0.437 471 L N 0.622 121.895 121.223 0.084 0.000 2.017 471 L HA -0.129 4.266 4.340 0.091 0.000 0.208 471 L C 2.126 179.018 176.870 0.037 0.000 1.073 471 L CA 1.887 56.778 54.840 0.085 0.000 0.745 471 L CB -0.341 41.759 42.059 0.068 0.000 0.894 471 L HN 0.074 nan 8.230 nan 0.000 0.432 472 S N -0.605 115.109 115.700 0.024 0.000 2.383 472 S HA -0.248 4.277 4.470 0.091 0.000 0.229 472 S C 1.906 176.515 174.600 0.015 0.000 1.030 472 S CA 1.879 60.084 58.200 0.008 0.000 1.002 472 S CB -0.448 62.758 63.200 0.009 0.000 0.829 472 S HN 0.565 nan 8.310 nan 0.000 0.467 473 M N 1.236 120.852 119.600 0.027 0.000 2.123 473 M HA -0.140 4.395 4.480 0.091 0.000 0.263 473 M C 2.180 178.488 176.300 0.014 0.000 1.069 473 M CA 1.474 56.786 55.300 0.020 0.000 1.133 473 M CB -0.270 32.348 32.600 0.030 0.000 1.356 473 M HN 0.241 nan 8.290 nan 0.000 0.415 474 Q N 0.055 119.890 119.800 0.058 0.000 2.084 474 Q HA -0.173 4.222 4.340 0.091 0.000 0.202 474 Q C 2.016 178.096 176.000 0.133 0.000 0.978 474 Q CA 1.304 57.176 55.803 0.114 0.000 0.844 474 Q CB -0.033 28.846 28.738 0.234 0.000 0.898 474 Q HN 0.331 nan 8.270 nan 0.000 0.426 475 K N -0.070 120.361 120.400 0.052 0.000 2.155 475 K HA 0.029 4.403 4.320 0.091 0.000 0.203 475 K C 2.123 178.751 176.600 0.046 0.000 1.052 475 K CA 0.758 57.027 56.287 -0.030 0.000 0.948 475 K CB -0.076 32.310 32.500 -0.189 0.000 0.728 475 K HN 0.015 nan 8.250 nan 0.000 0.448 476 S N 0.704 116.442 115.700 0.063 0.000 2.387 476 S HA -0.003 4.522 4.470 0.091 0.000 0.226 476 S C 1.841 176.550 174.600 0.182 0.000 1.026 476 S CA 0.774 59.070 58.200 0.159 0.000 0.972 476 S CB 0.015 63.251 63.200 0.060 0.000 0.814 476 S HN 0.176 nan 8.310 nan 0.000 0.477 477 M N 0.944 120.541 119.600 -0.005 0.000 2.175 477 M HA -0.021 4.514 4.480 0.091 0.000 0.264 477 M C 2.210 178.519 176.300 0.014 0.000 1.063 477 M CA 1.281 56.477 55.300 -0.174 0.000 1.119 477 M CB -1.303 30.891 32.600 -0.677 0.000 1.377 477 M HN 0.237 nan 8.290 nan 0.000 0.415 478 Q N 0.647 120.538 119.800 0.152 0.000 2.119 478 Q HA -0.083 4.312 4.340 0.091 0.000 0.201 478 Q C 1.904 178.053 176.000 0.248 0.000 0.972 478 Q CA 2.247 58.275 55.803 0.375 0.000 0.847 478 Q CB -0.091 28.866 28.738 0.366 0.000 0.903 478 Q HN 0.584 nan 8.270 nan 0.000 0.433 479 S N -2.210 113.552 115.700 0.105 0.000 2.503 479 S HA 0.059 4.584 4.470 0.091 0.000 0.215 479 S C 1.006 175.476 174.600 -0.216 0.000 1.003 479 S CA 0.446 58.597 58.200 -0.082 0.000 0.910 479 S CB -0.132 62.942 63.200 -0.210 0.000 0.790 479 S HN 0.494 nan 8.310 nan 0.000 0.514 480 H N 0.995 120.115 119.070 0.084 0.000 2.729 480 H HA 0.593 5.204 4.556 0.091 0.000 0.263 480 H C 0.989 176.375 175.328 0.097 0.000 0.961 480 H CA 0.556 56.641 56.048 0.062 0.000 1.217 480 H CB 0.509 30.283 29.762 0.019 0.000 1.447 480 H HN 0.481 nan 8.280 nan 0.000 0.496 481 A N 0.700 123.682 122.820 0.270 0.000 3.105 481 A HA 0.728 5.102 4.320 0.091 0.000 0.297 481 A C 0.504 178.359 177.584 0.452 0.000 0.977 481 A CA -0.002 52.224 52.037 0.317 0.000 1.020 481 A CB -0.494 18.696 19.000 0.316 0.000 1.098 481 A HN 0.341 nan 8.150 nan 0.000 0.497 482 A N -0.364 122.621 122.820 0.275 0.000 2.529 482 A HA 0.601 4.975 4.320 0.091 0.000 0.269 482 A C 1.524 178.959 177.584 -0.249 0.000 1.509 482 A CA 0.430 52.549 52.037 0.136 0.000 0.857 482 A CB -0.477 18.542 19.000 0.031 0.000 1.531 482 A HN 0.647 nan 8.150 nan 0.000 0.541 483 V N -1.272 118.163 119.914 -0.798 0.000 2.255 483 V HA -0.145 4.029 4.120 0.091 0.000 0.247 483 V C 0.668 176.396 176.094 -0.610 0.000 1.051 483 V CA 1.475 63.212 62.300 -0.939 0.000 1.018 483 V CB -1.033 30.232 31.823 -0.930 0.000 0.641 483 V HN 0.486 nan 8.190 nan 0.000 0.445 484 F N 1.006 120.827 119.950 -0.216 0.000 2.422 484 F HA 0.648 5.230 4.527 0.091 0.000 0.333 484 F C 0.584 176.325 175.800 -0.099 0.000 1.095 484 F CA -0.899 57.018 58.000 -0.139 0.000 1.038 484 F CB 1.008 39.940 39.000 -0.113 0.000 1.156 484 F HN 0.087 nan 8.300 nan 0.000 0.483 485 R N 1.971 122.533 120.500 0.104 0.000 2.651 485 R HA 0.832 5.227 4.340 0.091 0.000 0.278 485 R C -1.774 174.553 176.300 0.045 0.000 1.010 485 R CA -1.040 55.096 56.100 0.060 0.000 0.896 485 R CB 1.510 31.841 30.300 0.051 0.000 1.211 485 R HN 0.458 nan 8.270 nan 0.000 0.456 486 V N -1.452 118.492 119.914 0.050 0.000 3.046 486 V HA 0.636 4.810 4.120 0.091 0.000 0.316 486 V C 1.259 177.389 176.094 0.061 0.000 1.104 486 V CA -0.263 62.063 62.300 0.044 0.000 1.006 486 V CB 1.581 33.414 31.823 0.015 0.000 1.058 486 V HN 0.845 nan 8.190 nan 0.000 0.440 487 G N 1.239 110.084 108.800 0.075 0.000 2.491 487 G HA2 -0.235 3.780 3.960 0.091 0.000 0.218 487 G HA3 -0.235 3.780 3.960 0.091 0.000 0.218 487 G C 1.386 176.317 174.900 0.052 0.000 1.180 487 G CA 1.576 46.725 45.100 0.082 0.000 0.774 487 G HN 0.912 nan 8.290 nan 0.000 0.562 488 S N 0.277 116.003 115.700 0.043 0.000 2.354 488 S HA -0.158 4.367 4.470 0.091 0.000 0.219 488 S C 2.396 177.028 174.600 0.054 0.000 1.035 488 S CA 1.409 59.632 58.200 0.037 0.000 1.037 488 S CB -0.777 62.439 63.200 0.027 0.000 0.956 488 S HN 0.150 nan 8.310 nan 0.000 0.428 489 V N 2.176 122.134 119.914 0.074 0.000 2.332 489 V HA -0.162 4.013 4.120 0.091 0.000 0.248 489 V C 2.300 178.508 176.094 0.191 0.000 1.055 489 V CA 1.548 63.937 62.300 0.148 0.000 1.038 489 V CB -0.812 31.062 31.823 0.086 0.000 0.651 489 V HN 0.369 nan 8.190 nan 0.000 0.450 490 L N -0.792 120.490 121.223 0.098 0.000 2.046 490 L HA -0.254 4.141 4.340 0.091 0.000 0.208 490 L C 2.672 179.510 176.870 -0.054 0.000 1.077 490 L CA 1.715 56.582 54.840 0.045 0.000 0.747 490 L CB -0.504 41.575 42.059 0.034 0.000 0.896 490 L HN 0.359 nan 8.230 nan 0.000 0.432 491 Q N -0.622 119.150 119.800 -0.047 0.000 2.084 491 Q HA -0.261 4.134 4.340 0.091 0.000 0.202 491 Q C 2.159 178.090 176.000 -0.116 0.000 0.978 491 Q CA 1.611 57.357 55.803 -0.095 0.000 0.844 491 Q CB -0.089 28.626 28.738 -0.039 0.000 0.898 491 Q HN 0.449 nan 8.270 nan 0.000 0.426 492 E N -0.211 119.945 120.200 -0.074 0.000 2.106 492 E HA -0.146 4.259 4.350 0.091 0.000 0.192 492 E C 1.969 178.376 176.600 -0.322 0.000 0.984 492 E CA 0.946 57.276 56.400 -0.116 0.000 0.806 492 E CB -0.099 29.597 29.700 -0.006 0.000 0.750 492 E HN 0.431 nan 8.360 nan 0.000 0.458 493 G N 0.597 109.134 108.800 -0.437 0.000 2.418 493 G HA2 -0.283 3.732 3.960 0.091 0.000 0.217 493 G HA3 -0.283 3.732 3.960 0.091 0.000 0.217 493 G C 1.720 176.427 174.900 -0.321 0.000 1.158 493 G CA 0.919 45.662 45.100 -0.594 0.000 0.771 493 G HN 0.355 nan 8.290 nan 0.000 0.545 494 C N 1.306 120.422 119.300 -0.307 0.000 2.436 494 C HA -0.030 4.485 4.460 0.091 0.000 0.277 494 C C 2.829 177.701 174.990 -0.197 0.000 1.241 494 C CA 1.250 60.013 59.018 -0.425 0.000 1.721 494 C CB -0.721 26.530 27.740 -0.815 0.000 2.043 494 C HN 0.775 nan 8.230 nan 0.000 0.472 495 E N 0.878 120.994 120.200 -0.139 0.000 2.478 495 E HA -0.167 4.237 4.350 0.091 0.000 0.198 495 E C 1.765 178.345 176.600 -0.033 0.000 1.046 495 E CA 0.757 57.140 56.400 -0.028 0.000 0.870 495 E CB -0.224 29.463 29.700 -0.022 0.000 0.818 495 E HN 0.617 nan 8.360 nan 0.000 0.527 496 K N 0.528 120.871 120.400 -0.095 0.000 2.099 496 K HA 0.006 4.381 4.320 0.091 0.000 0.203 496 K C 2.044 178.623 176.600 -0.035 0.000 1.047 496 K CA 0.434 56.667 56.287 -0.089 0.000 0.963 496 K CB 0.186 32.570 32.500 -0.193 0.000 0.759 496 K HN 0.030 nan 8.250 nan 0.000 0.451 497 I N 1.809 122.360 120.570 -0.032 0.000 2.226 497 I HA -0.241 3.984 4.170 0.091 0.000 0.245 497 I C 2.356 178.538 176.117 0.107 0.000 1.100 497 I CA 0.947 62.269 61.300 0.036 0.000 1.374 497 I CB -1.062 36.960 38.000 0.037 0.000 1.057 497 I HN 0.245 nan 8.210 nan 0.000 0.413 498 L N 1.045 122.342 121.223 0.124 0.000 2.042 498 L HA -0.181 4.213 4.340 0.091 0.000 0.210 498 L C 2.740 179.689 176.870 0.133 0.000 1.076 498 L CA 1.793 56.718 54.840 0.141 0.000 0.749 498 L CB -0.668 41.486 42.059 0.159 0.000 0.893 498 L HN 0.104 nan 8.230 nan 0.000 0.432 499 R N -0.439 120.112 120.500 0.085 0.000 2.096 499 R HA -0.115 4.280 4.340 0.091 0.000 0.235 499 R C 2.177 178.522 176.300 0.074 0.000 1.127 499 R CA 1.751 57.890 56.100 0.065 0.000 0.968 499 R CB -0.383 29.933 30.300 0.025 0.000 0.861 499 R HN 0.467 nan 8.270 nan 0.000 0.440 500 L N -0.621 120.648 121.223 0.076 0.000 2.376 500 L HA -0.131 4.264 4.340 0.091 0.000 0.219 500 L C 2.030 178.955 176.870 0.090 0.000 1.133 500 L CA 0.630 55.508 54.840 0.064 0.000 0.816 500 L CB -0.381 41.707 42.059 0.048 0.000 0.933 500 L HN 0.202 nan 8.230 nan 0.000 0.449 501 Y N 0.690 121.004 120.300 0.023 0.000 2.286 501 Y HA -0.058 4.546 4.550 0.091 0.000 0.293 501 Y C 2.386 178.306 175.900 0.033 0.000 1.124 501 Y CA 1.323 59.438 58.100 0.024 0.000 1.178 501 Y CB -0.169 38.301 38.460 0.017 0.000 1.010 501 Y HN 0.074 nan 8.280 nan 0.000 0.536 502 G N -0.694 108.221 108.800 0.193 0.000 2.471 502 G HA2 -0.228 3.787 3.960 0.091 0.000 0.219 502 G HA3 -0.228 3.787 3.960 0.091 0.000 0.219 502 G C 1.087 176.056 174.900 0.115 0.000 1.125 502 G CA 1.072 46.254 45.100 0.137 0.000 0.775 502 G HN 0.318 nan 8.290 nan 0.000 0.548 503 D N 0.148 120.595 120.400 0.078 0.000 2.348 503 D HA 0.026 4.721 4.640 0.091 0.000 0.216 503 D C 2.453 178.793 176.300 0.066 0.000 0.970 503 D CA 0.075 54.126 54.000 0.086 0.000 0.889 503 D CB 0.003 40.815 40.800 0.020 0.000 0.912 503 D HN 0.287 nan 8.370 nan 0.000 0.524 504 L N 0.474 121.670 121.223 -0.046 0.000 2.265 504 L HA -0.161 4.234 4.340 0.091 0.000 0.215 504 L C 2.271 179.099 176.870 -0.069 0.000 1.117 504 L CA 0.759 55.532 54.840 -0.112 0.000 0.782 504 L CB -0.208 41.673 42.059 -0.297 0.000 0.914 504 L HN 0.018 nan 8.230 nan 0.000 0.441 505 Q N -0.702 119.075 119.800 -0.039 0.000 2.167 505 Q HA -0.152 4.243 4.340 0.091 0.000 0.202 505 Q C 1.570 177.475 176.000 -0.159 0.000 0.970 505 Q CA 1.203 56.943 55.803 -0.106 0.000 0.855 505 Q CB -0.198 28.456 28.738 -0.141 0.000 0.911 505 Q HN 0.669 nan 8.270 nan 0.000 0.438 506 H N 0.463 119.512 119.070 -0.036 0.000 2.526 506 H HA 0.097 4.708 4.556 0.091 0.000 0.274 506 H C 0.253 175.565 175.328 -0.028 0.000 0.999 506 H CA -0.239 55.793 56.048 -0.026 0.000 1.157 506 H CB 0.205 29.958 29.762 -0.016 0.000 1.407 506 H HN 0.094 nan 8.280 nan 0.000 0.568 507 L N 0.322 121.573 121.223 0.047 0.000 2.426 507 L HA 0.304 4.699 4.340 0.091 0.000 0.271 507 L C 0.237 177.101 176.870 -0.010 0.000 1.169 507 L CA -0.470 54.384 54.840 0.023 0.000 0.836 507 L CB 0.378 42.439 42.059 0.004 0.000 1.112 507 L HN -0.232 nan 8.230 nan 0.000 0.465 508 K N 1.189 121.584 120.400 -0.008 0.000 2.213 508 K HA 0.574 4.949 4.320 0.091 0.000 0.270 508 K C -0.491 176.061 176.600 -0.080 0.000 1.002 508 K CA -0.196 56.038 56.287 -0.089 0.000 0.868 508 K CB 1.380 33.818 32.500 -0.103 0.000 1.093 508 K HN 0.861 nan 8.250 nan 0.000 0.454 509 T N 3.453 117.908 114.554 -0.166 0.000 2.912 509 T HA 0.516 4.921 4.350 0.091 0.000 0.288 509 T C -0.081 174.477 174.700 -0.237 0.000 1.030 509 T CA -0.511 61.539 62.100 -0.083 0.000 1.020 509 T CB 0.423 69.252 68.868 -0.064 0.000 1.056 509 T HN 0.503 nan 8.240 nan 0.000 0.480 510 F N 0.299 120.235 119.950 -0.023 0.000 2.532 510 F HA 0.333 4.915 4.527 0.091 0.000 0.278 510 F C 1.337 177.119 175.800 -0.029 0.000 0.975 510 F CA -0.395 57.596 58.000 -0.014 0.000 1.292 510 F CB 0.287 39.284 39.000 -0.004 0.000 1.112 510 F HN 0.410 nan 8.300 nan 0.000 0.703 511 D N 1.433 121.921 120.400 0.148 0.000 2.401 511 D HA 0.052 4.747 4.640 0.091 0.000 0.254 511 D C 0.258 176.528 176.300 -0.050 0.000 1.192 511 D CA 0.350 54.380 54.000 0.050 0.000 0.885 511 D CB 0.748 41.571 40.800 0.038 0.000 1.147 511 D HN 0.118 nan 8.370 nan 0.000 0.478 512 R N 2.071 122.535 120.500 -0.059 0.000 2.633 512 R HA 0.310 4.704 4.340 0.091 0.000 0.348 512 R C 0.720 176.949 176.300 -0.118 0.000 1.100 512 R CA -0.466 55.535 56.100 -0.164 0.000 1.068 512 R CB 1.155 31.407 30.300 -0.079 0.000 1.351 512 R HN 0.339 nan 8.270 nan 0.000 0.575 513 G N -0.727 108.030 108.800 -0.071 0.000 2.531 513 G HA2 0.219 4.234 3.960 0.091 0.000 0.313 513 G HA3 0.219 4.234 3.960 0.091 0.000 0.313 513 G C 0.525 175.397 174.900 -0.046 0.000 1.238 513 G CA -0.440 44.638 45.100 -0.036 0.000 0.994 513 G HN -0.014 nan 8.290 nan 0.000 0.493 514 M N -0.783 118.807 119.600 -0.017 0.000 2.858 514 M HA 0.146 4.681 4.480 0.091 0.000 0.255 514 M C 0.781 177.088 176.300 0.012 0.000 1.336 514 M CA 0.561 55.854 55.300 -0.012 0.000 1.220 514 M CB 0.140 32.730 32.600 -0.017 0.000 1.252 514 M HN 0.120 nan 8.290 nan 0.000 0.538 515 V N 1.144 121.089 119.914 0.051 0.000 2.479 515 V HA -0.064 4.111 4.120 0.091 0.000 0.281 515 V C -0.409 175.804 176.094 0.197 0.000 1.031 515 V CA -0.177 62.193 62.300 0.117 0.000 1.038 515 V CB -0.514 31.390 31.823 0.135 0.000 0.981 515 V HN 0.721 nan 8.190 nan 0.000 0.478 516 W N 3.791 125.080 121.300 -0.017 0.000 6.840 516 W HA -0.226 4.489 4.660 0.091 0.000 0.413 516 W C 0.962 177.464 176.519 -0.027 0.000 1.605 516 W CA 0.456 57.791 57.345 -0.018 0.000 1.122 516 W CB -0.865 28.590 29.460 -0.009 0.000 2.811 516 W HN 0.736 nan 8.180 nan 0.000 1.578 517 N N 0.783 119.510 118.700 0.045 0.000 2.671 517 N HA 0.036 4.831 4.740 0.091 0.000 0.274 517 N C 1.387 176.885 175.510 -0.020 0.000 1.188 517 N CA 1.104 54.161 53.050 0.013 0.000 1.065 517 N CB 0.464 38.923 38.487 -0.047 0.000 1.415 517 N HN 0.295 nan 8.380 nan 0.000 0.511 518 T N -0.638 113.955 114.554 0.066 0.000 2.821 518 T HA -0.166 4.239 4.350 0.091 0.000 0.267 518 T C 1.425 176.125 174.700 -0.000 0.000 1.046 518 T CA 0.923 63.050 62.100 0.046 0.000 1.139 518 T CB -0.125 68.832 68.868 0.149 0.000 0.871 518 T HN 0.297 nan 8.240 nan 0.000 0.454 519 D N 1.329 121.738 120.400 0.015 0.000 2.133 519 D HA -0.123 4.572 4.640 0.091 0.000 0.195 519 D C 1.916 178.198 176.300 -0.030 0.000 0.997 519 D CA 0.979 54.987 54.000 0.013 0.000 0.840 519 D CB -0.518 40.310 40.800 0.046 0.000 0.947 519 D HN 0.361 nan 8.370 nan 0.000 0.452 520 L N 0.258 121.438 121.223 -0.070 0.000 2.027 520 L HA -0.069 4.326 4.340 0.091 0.000 0.206 520 L C 2.561 179.317 176.870 -0.190 0.000 1.074 520 L CA 1.936 56.702 54.840 -0.123 0.000 0.745 520 L CB -0.795 41.180 42.059 -0.141 0.000 0.898 520 L HN 0.163 nan 8.230 nan 0.000 0.433 521 V N -2.784 116.983 119.914 -0.245 0.000 2.427 521 V HA -0.190 3.985 4.120 0.091 0.000 0.248 521 V C 2.133 178.047 176.094 -0.300 0.000 1.051 521 V CA 1.845 63.884 62.300 -0.435 0.000 1.048 521 V CB -1.090 30.436 31.823 -0.493 0.000 0.666 521 V HN 0.578 nan 8.190 nan 0.000 0.456 522 E N 0.634 120.756 120.200 -0.130 0.000 2.268 522 E HA -0.119 4.286 4.350 0.091 0.000 0.195 522 E C 2.230 178.809 176.600 -0.035 0.000 0.995 522 E CA 1.657 58.033 56.400 -0.039 0.000 0.836 522 E CB -0.273 29.432 29.700 0.007 0.000 0.763 522 E HN 0.742 nan 8.360 nan 0.000 0.491 523 T N 1.088 115.600 114.554 -0.070 0.000 2.942 523 T HA -0.013 4.392 4.350 0.091 0.000 0.265 523 T C 1.938 176.595 174.700 -0.072 0.000 1.062 523 T CA 0.461 62.527 62.100 -0.057 0.000 1.139 523 T CB -0.003 68.830 68.868 -0.059 0.000 0.883 523 T HN 0.077 nan 8.240 nan 0.000 0.468 524 L N 0.759 121.899 121.223 -0.138 0.000 2.093 524 L HA -0.034 4.361 4.340 0.091 0.000 0.208 524 L C 2.701 179.582 176.870 0.019 0.000 1.085 524 L CA 1.293 56.065 54.840 -0.113 0.000 0.755 524 L CB -0.511 41.356 42.059 -0.321 0.000 0.904 524 L HN 0.265 nan 8.230 nan 0.000 0.435 525 E N -0.059 120.154 120.200 0.021 0.000 2.153 525 E HA -0.255 4.149 4.350 0.091 0.000 0.194 525 E C 2.095 178.747 176.600 0.087 0.000 0.988 525 E CA 1.016 57.496 56.400 0.133 0.000 0.811 525 E CB -0.087 29.691 29.700 0.131 0.000 0.746 525 E HN 0.257 nan 8.360 nan 0.000 0.466 526 L N 1.259 122.507 121.223 0.042 0.000 2.027 526 L HA -0.207 4.188 4.340 0.091 0.000 0.206 526 L C 2.108 178.990 176.870 0.019 0.000 1.074 526 L CA 1.752 56.611 54.840 0.031 0.000 0.745 526 L CB -0.286 41.780 42.059 0.012 0.000 0.898 526 L HN 0.046 nan 8.230 nan 0.000 0.433 527 Q N -0.605 119.195 119.800 0.000 0.000 2.096 527 Q HA -0.229 4.166 4.340 0.091 0.000 0.204 527 Q C 1.967 177.993 176.000 0.044 0.000 0.982 527 Q CA 1.810 57.608 55.803 -0.009 0.000 0.850 527 Q CB -0.293 28.435 28.738 -0.016 0.000 0.901 527 Q HN 0.560 nan 8.270 nan 0.000 0.422 528 N N 0.634 119.372 118.700 0.064 0.000 2.084 528 N HA -0.135 4.660 4.740 0.091 0.000 0.190 528 N C 1.826 177.359 175.510 0.040 0.000 1.030 528 N CA 1.073 54.161 53.050 0.064 0.000 0.849 528 N CB -0.378 38.170 38.487 0.103 0.000 1.012 528 N HN 0.176 nan 8.380 nan 0.000 0.423 529 L N 0.183 121.440 121.223 0.056 0.000 2.046 529 L HA -0.119 4.276 4.340 0.091 0.000 0.208 529 L C 2.334 179.225 176.870 0.035 0.000 1.077 529 L CA 0.897 55.769 54.840 0.053 0.000 0.747 529 L CB -0.337 41.768 42.059 0.077 0.000 0.896 529 L HN 0.150 nan 8.230 nan 0.000 0.432 530 M N -0.479 119.157 119.600 0.061 0.000 2.108 530 M HA -0.216 4.319 4.480 0.091 0.000 0.261 530 M C 2.393 178.765 176.300 0.120 0.000 1.066 530 M CA 1.881 57.247 55.300 0.110 0.000 1.107 530 M CB -1.018 31.671 32.600 0.149 0.000 1.356 530 M HN 0.254 nan 8.290 nan 0.000 0.406 531 L N -1.044 120.243 121.223 0.107 0.000 2.083 531 L HA -0.250 4.145 4.340 0.091 0.000 0.209 531 L C 2.606 179.422 176.870 -0.090 0.000 1.083 531 L CA 0.915 55.774 54.840 0.031 0.000 0.752 531 L CB -0.745 41.334 42.059 0.033 0.000 0.899 531 L HN 0.334 nan 8.230 nan 0.000 0.433 532 C N -0.464 118.744 119.300 -0.154 0.000 2.440 532 C HA -0.048 4.467 4.460 0.091 0.000 0.278 532 C C 3.124 177.964 174.990 -0.251 0.000 1.295 532 C CA 0.535 59.329 59.018 -0.374 0.000 1.738 532 C CB -1.002 26.379 27.740 -0.598 0.000 1.987 532 C HN 0.604 nan 8.230 nan 0.000 0.492 533 A N 0.420 123.188 122.820 -0.088 0.000 1.855 533 A HA -0.088 4.287 4.320 0.091 0.000 0.215 533 A C 2.004 179.596 177.584 0.014 0.000 1.191 533 A CA 1.409 53.435 52.037 -0.018 0.000 0.613 533 A CB -0.745 18.257 19.000 0.003 0.000 0.829 533 A HN 0.430 nan 8.150 nan 0.000 0.442 534 L N -0.178 121.063 121.223 0.029 0.000 1.997 534 L HA -0.306 4.089 4.340 0.091 0.000 0.216 534 L C 2.842 179.768 176.870 0.094 0.000 1.074 534 L CA 2.387 57.271 54.840 0.074 0.000 0.763 534 L CB -0.532 41.498 42.059 -0.049 0.000 0.890 534 L HN 0.496 nan 8.230 nan 0.000 0.434 535 Q N -1.903 117.886 119.800 -0.018 0.000 2.167 535 Q HA -0.153 4.242 4.340 0.091 0.000 0.202 535 Q C 2.050 178.062 176.000 0.021 0.000 0.970 535 Q CA 1.784 57.571 55.803 -0.028 0.000 0.855 535 Q CB -0.191 28.482 28.738 -0.110 0.000 0.911 535 Q HN 0.537 nan 8.270 nan 0.000 0.438 536 T N 1.256 115.821 114.554 0.019 0.000 2.674 536 T HA -0.155 4.250 4.350 0.091 0.000 0.265 536 T C 1.815 176.564 174.700 0.081 0.000 1.039 536 T CA 1.148 63.296 62.100 0.080 0.000 1.150 536 T CB -0.220 68.745 68.868 0.161 0.000 0.864 536 T HN 0.168 nan 8.240 nan 0.000 0.427 537 I N -0.171 120.447 120.570 0.080 0.000 2.252 537 I HA -0.081 4.144 4.170 0.091 0.000 0.245 537 I C 1.939 178.046 176.117 -0.016 0.000 1.102 537 I CA 1.289 62.607 61.300 0.031 0.000 1.385 537 I CB -0.225 37.765 38.000 -0.016 0.000 1.064 537 I HN 0.211 nan 8.210 nan 0.000 0.414 538 Y N 0.491 120.780 120.300 -0.018 0.000 2.163 538 Y HA -0.061 4.544 4.550 0.091 0.000 0.288 538 Y C 2.589 178.478 175.900 -0.019 0.000 1.136 538 Y CA 1.754 59.844 58.100 -0.018 0.000 1.147 538 Y CB -1.174 37.269 38.460 -0.028 0.000 0.987 538 Y HN 0.195 nan 8.280 nan 0.000 0.509 539 G N -0.499 108.377 108.800 0.126 0.000 2.442 539 G HA2 -0.287 3.728 3.960 0.091 0.000 0.219 539 G HA3 -0.287 3.728 3.960 0.091 0.000 0.219 539 G C 1.862 176.715 174.900 -0.079 0.000 1.141 539 G CA 1.052 46.177 45.100 0.042 0.000 0.763 539 G HN 0.482 nan 8.290 nan 0.000 0.554 540 A N 1.467 124.231 122.820 -0.093 0.000 1.898 540 A HA 0.009 4.384 4.320 0.091 0.000 0.216 540 A C 2.201 179.756 177.584 -0.049 0.000 1.181 540 A CA 2.152 54.099 52.037 -0.151 0.000 0.620 540 A CB -0.390 18.619 19.000 0.016 0.000 0.819 540 A HN 0.525 nan 8.150 nan 0.000 0.442 541 E N 0.359 120.539 120.200 -0.033 0.000 2.208 541 E HA 0.130 4.535 4.350 0.091 0.000 0.193 541 E C 1.656 178.220 176.600 -0.059 0.000 0.988 541 E CA 1.416 57.799 56.400 -0.028 0.000 0.828 541 E CB -0.530 29.127 29.700 -0.071 0.000 0.763 541 E HN 0.393 nan 8.360 nan 0.000 0.478 542 A N 1.019 123.804 122.820 -0.057 0.000 1.929 542 A HA -0.024 4.351 4.320 0.091 0.000 0.216 542 A C 1.683 179.025 177.584 -0.403 0.000 1.176 542 A CA 0.691 52.701 52.037 -0.046 0.000 0.628 542 A CB -0.472 18.621 19.000 0.155 0.000 0.816 542 A HN 0.192 nan 8.150 nan 0.000 0.444 543 R N 1.125 121.291 120.500 -0.557 0.000 2.357 543 R HA 0.127 4.522 4.340 0.091 0.000 0.330 543 R C -0.838 174.940 176.300 -0.869 0.000 1.102 543 R CA 0.162 55.624 56.100 -1.063 0.000 0.974 543 R CB -0.097 29.750 30.300 -0.754 0.000 1.002 543 R HN 0.216 nan 8.270 nan 0.000 0.463 544 K N 4.855 124.392 120.400 -1.439 0.000 2.778 544 K HA 0.077 4.452 4.320 0.091 0.000 0.238 544 K C -0.813 175.343 176.600 -0.740 0.000 1.233 544 K CA -0.207 55.437 56.287 -1.072 0.000 1.195 544 K CB 0.376 32.024 32.500 -1.420 0.000 1.743 544 K HN 0.681 nan 8.250 nan 0.000 0.418 545 E N -1.682 118.316 120.200 -0.337 0.000 2.437 545 E HA 0.341 4.746 4.350 0.091 0.000 0.280 545 E C -1.254 175.398 176.600 0.088 0.000 1.044 545 E CA -1.051 55.337 56.400 -0.020 0.000 0.826 545 E CB 1.233 30.941 29.700 0.014 0.000 1.358 545 E HN -0.134 nan 8.360 nan 0.000 0.459 546 S N 0.406 116.187 115.700 0.135 0.000 2.498 546 S HA 0.492 5.017 4.470 0.091 0.000 0.324 546 S C -0.844 173.873 174.600 0.195 0.000 1.071 546 S CA -0.664 57.612 58.200 0.127 0.000 1.113 546 S CB 0.511 63.777 63.200 0.111 0.000 0.976 546 S HN 0.421 nan 8.310 nan 0.000 0.462 547 R N 2.288 122.949 120.500 0.267 0.000 2.515 547 R HA 0.546 4.940 4.340 0.091 0.000 0.291 547 R C 0.698 177.236 176.300 0.396 0.000 1.046 547 R CA 0.270 56.567 56.100 0.329 0.000 0.914 547 R CB 0.961 31.492 30.300 0.384 0.000 1.191 547 R HN 0.852 nan 8.270 nan 0.000 0.435 548 G N 2.458 111.433 108.800 0.291 0.000 2.611 548 G HA2 -0.460 3.555 3.960 0.091 0.000 0.301 548 G HA3 -0.460 3.555 3.960 0.091 0.000 0.301 548 G C 0.795 175.847 174.900 0.253 0.000 1.233 548 G CA 0.599 45.859 45.100 0.267 0.000 0.993 548 G HN 0.835 nan 8.290 nan 0.000 0.553 549 A N -0.965 122.046 122.820 0.317 0.000 1.969 549 A HA 0.060 4.434 4.320 0.091 0.000 0.218 549 A C 1.393 179.089 177.584 0.187 0.000 1.169 549 A CA 1.882 54.065 52.037 0.243 0.000 0.635 549 A CB -0.479 18.702 19.000 0.300 0.000 0.810 549 A HN 1.049 nan 8.150 nan 0.000 0.445 550 H N 0.433 119.569 119.070 0.110 0.000 3.015 550 H HA 0.467 5.078 4.556 0.091 0.000 0.268 550 H C -0.657 174.675 175.328 0.006 0.000 1.113 550 H CA 0.273 56.286 56.048 -0.059 0.000 1.479 550 H CB 0.088 29.628 29.762 -0.370 0.000 1.493 550 H HN 0.260 nan 8.280 nan 0.000 0.486 551 A N 7.578 130.211 122.820 -0.312 0.000 2.291 551 A HA 0.429 4.803 4.320 0.091 0.000 0.311 551 A C -0.172 177.275 177.584 -0.229 0.000 1.224 551 A CA -0.916 51.002 52.037 -0.197 0.000 0.821 551 A CB 0.743 19.669 19.000 -0.123 0.000 1.172 551 A HN 0.664 nan 8.150 nan 0.000 0.494 552 R N 1.596 121.990 120.500 -0.177 0.000 2.457 552 R HA 0.332 4.727 4.340 0.091 0.000 0.284 552 R C -0.049 176.288 176.300 0.061 0.000 1.024 552 R CA -0.278 55.791 56.100 -0.053 0.000 1.025 552 R CB 1.280 31.598 30.300 0.029 0.000 1.063 552 R HN 0.870 nan 8.270 nan 0.000 0.493 553 E N 0.536 120.764 120.200 0.047 0.000 2.476 553 E HA -0.048 4.357 4.350 0.091 0.000 0.199 553 E C 0.050 176.610 176.600 -0.067 0.000 1.021 553 E CA 0.263 56.659 56.400 -0.006 0.000 0.907 553 E CB 0.539 30.201 29.700 -0.063 0.000 0.974 553 E HN 0.534 nan 8.360 nan 0.000 0.489 554 D N -0.345 120.007 120.400 -0.080 0.000 2.277 554 D HA -0.066 4.629 4.640 0.091 0.000 0.209 554 D C 0.148 176.111 176.300 -0.562 0.000 0.970 554 D CA 0.346 54.165 54.000 -0.302 0.000 0.874 554 D CB -0.085 40.529 40.800 -0.310 0.000 0.982 554 D HN 0.020 nan 8.370 nan 0.000 0.504 555 F N 1.360 121.305 119.950 -0.008 0.000 2.550 555 F HA 0.321 4.903 4.527 0.091 0.000 0.348 555 F C 1.170 176.978 175.800 0.013 0.000 1.219 555 F CA -0.914 57.090 58.000 0.005 0.000 1.203 555 F CB 1.266 40.260 39.000 -0.010 0.000 1.436 555 F HN -0.229 nan 8.300 nan 0.000 0.541 556 K N -0.502 119.971 120.400 0.123 0.000 2.459 556 K HA 0.093 4.467 4.320 0.091 0.000 0.193 556 K C -0.056 176.623 176.600 0.131 0.000 1.030 556 K CA 0.368 56.722 56.287 0.112 0.000 1.026 556 K CB 0.342 32.888 32.500 0.077 0.000 0.809 556 K HN 0.340 nan 8.250 nan 0.000 0.504 557 E N 2.160 122.452 120.200 0.154 0.000 2.354 557 E HA 0.100 4.505 4.350 0.091 0.000 0.269 557 E C -0.278 176.425 176.600 0.172 0.000 1.036 557 E CA -0.331 56.161 56.400 0.153 0.000 0.876 557 E CB 1.040 30.834 29.700 0.157 0.000 1.009 557 E HN -0.019 nan 8.360 nan 0.000 0.416 558 R N 2.522 123.119 120.500 0.163 0.000 2.272 558 R HA 0.161 4.555 4.340 0.091 0.000 0.334 558 R C -0.975 175.439 176.300 0.191 0.000 1.117 558 R CA -0.311 55.898 56.100 0.181 0.000 0.966 558 R CB -0.061 30.340 30.300 0.168 0.000 1.049 558 R HN 0.199 nan 8.270 nan 0.000 0.477 559 V N 5.906 125.957 119.914 0.229 0.000 2.353 559 V HA 0.156 4.331 4.120 0.091 0.000 0.264 559 V C 0.441 176.678 176.094 0.239 0.000 1.049 559 V CA -0.324 62.121 62.300 0.243 0.000 0.896 559 V CB 1.055 33.079 31.823 0.334 0.000 1.025 559 V HN 0.619 nan 8.190 nan 0.000 0.475 560 D N 3.133 123.633 120.400 0.166 0.000 2.592 560 D HA 0.310 5.005 4.640 0.091 0.000 0.259 560 D C 0.828 177.012 176.300 -0.193 0.000 1.144 560 D CA -0.570 53.492 54.000 0.103 0.000 1.080 560 D CB 1.410 42.379 40.800 0.281 0.000 1.225 560 D HN 0.489 nan 8.370 nan 0.000 0.619 561 E N -0.545 119.347 120.200 -0.513 0.000 2.106 561 E HA -0.085 4.320 4.350 0.091 0.000 0.192 561 E C -0.064 176.142 176.600 -0.656 0.000 0.984 561 E CA 1.288 57.195 56.400 -0.822 0.000 0.806 561 E CB -0.198 29.032 29.700 -0.785 0.000 0.750 561 E HN 0.379 nan 8.360 nan 0.000 0.458 562 Y N -0.054 120.058 120.300 -0.314 0.000 2.587 562 Y HA 0.247 4.853 4.550 0.093 0.000 0.337 562 Y C 0.026 175.701 175.900 -0.375 0.000 1.065 562 Y CA -1.416 56.408 58.100 -0.460 0.000 1.126 562 Y CB 1.183 39.132 38.460 -0.853 0.000 1.279 562 Y HN -0.193 nan 8.280 nan 0.000 0.489 563 D N 1.163 121.505 120.400 -0.098 0.000 2.344 563 D HA 0.004 4.699 4.640 0.091 0.000 0.253 563 D C -0.455 175.762 176.300 -0.138 0.000 1.255 563 D CA 0.338 54.305 54.000 -0.054 0.000 0.894 563 D CB 0.363 41.152 40.800 -0.018 0.000 1.067 563 D HN 0.613 nan 8.370 nan 0.000 0.492 564 Y N 2.026 122.315 120.300 -0.017 0.000 2.471 564 Y HA -0.046 4.560 4.550 0.092 0.000 0.286 564 Y C 2.430 178.283 175.900 -0.079 0.000 1.188 564 Y CA -0.082 57.971 58.100 -0.078 0.000 1.286 564 Y CB 0.462 38.828 38.460 -0.156 0.000 1.072 564 Y HN 0.362 nan 8.280 nan 0.000 0.517 565 S N 0.650 116.388 115.700 0.063 0.000 2.345 565 S HA -0.098 4.426 4.470 0.091 0.000 0.220 565 S C 1.030 175.635 174.600 0.008 0.000 1.031 565 S CA 0.600 58.820 58.200 0.033 0.000 0.996 565 S CB -0.090 63.127 63.200 0.030 0.000 0.882 565 S HN 0.455 nan 8.310 nan 0.000 0.445 566 K N 1.004 121.395 120.400 -0.014 0.000 2.109 566 K HA 0.566 4.941 4.320 0.091 0.000 0.243 566 K C -2.814 173.751 176.600 -0.057 0.000 1.006 566 K CA -2.116 54.153 56.287 -0.030 0.000 0.917 566 K CB -0.606 31.876 32.500 -0.029 0.000 1.081 566 K HN -0.021 nan 8.250 nan 0.000 0.468 567 P HA -0.072 nan 4.420 nan 0.000 0.267 567 P C 0.179 177.399 177.300 -0.134 0.000 1.201 567 P CA -0.105 62.948 63.100 -0.079 0.000 0.775 567 P CB 0.310 31.974 31.700 -0.060 0.000 0.854 568 I N 0.987 121.451 120.570 -0.177 0.000 2.928 568 I HA -0.123 4.101 4.170 0.091 0.000 0.266 568 I C 2.063 178.021 176.117 -0.266 0.000 1.234 568 I CA 1.026 62.137 61.300 -0.314 0.000 1.483 568 I CB -0.549 37.241 38.000 -0.350 0.000 1.097 568 I HN 0.368 nan 8.210 nan 0.000 0.455 569 Q N 0.709 120.417 119.800 -0.152 0.000 1.549 569 Q HA -0.236 4.159 4.340 0.091 0.000 0.504 569 Q C 1.379 177.334 176.000 -0.076 0.000 1.004 569 Q CA 2.171 57.913 55.803 -0.101 0.000 0.880 569 Q CB -0.885 27.814 28.738 -0.065 0.000 0.946 569 Q HN 0.501 nan 8.270 nan 0.000 0.377 570 G N 0.889 109.661 108.800 -0.046 0.000 3.424 570 G HA2 0.092 4.107 3.960 0.091 0.000 0.263 570 G HA3 0.092 4.107 3.960 0.091 0.000 0.263 570 G C -0.319 174.583 174.900 0.003 0.000 1.310 570 G CA -0.220 44.870 45.100 -0.016 0.000 1.089 570 G HN 0.324 nan 8.290 nan 0.000 0.534 571 Q N -0.005 119.804 119.800 0.014 0.000 2.293 571 Q HA 0.222 4.617 4.340 0.091 0.000 0.251 571 Q C -0.025 176.050 176.000 0.125 0.000 0.930 571 Q CA -0.432 55.415 55.803 0.072 0.000 0.893 571 Q CB 1.188 29.996 28.738 0.117 0.000 1.215 571 Q HN 0.275 nan 8.270 nan 0.000 0.425 572 Q N 2.882 122.718 119.800 0.060 0.000 2.286 572 Q HA 0.017 4.411 4.340 0.091 0.000 0.265 572 Q C -0.930 175.028 176.000 -0.069 0.000 1.080 572 Q CA 0.302 56.113 55.803 0.013 0.000 0.906 572 Q CB 0.395 29.127 28.738 -0.010 0.000 1.227 572 Q HN 0.275 nan 8.270 nan 0.000 0.409 573 K N 4.091 124.417 120.400 -0.122 0.000 2.412 573 K HA 0.065 4.440 4.320 0.091 0.000 0.284 573 K C -0.646 175.776 176.600 -0.297 0.000 1.046 573 K CA -0.102 55.908 56.287 -0.462 0.000 0.999 573 K CB 0.458 32.737 32.500 -0.368 0.000 0.941 573 K HN 0.520 nan 8.250 nan 0.000 0.474 574 K N 5.417 125.606 120.400 -0.352 0.000 2.350 574 K HA 0.135 4.509 4.320 0.091 0.000 0.279 574 K C -2.242 174.333 176.600 -0.041 0.000 1.027 574 K CA -1.607 54.586 56.287 -0.158 0.000 0.969 574 K CB 0.550 32.972 32.500 -0.131 0.000 0.954 574 K HN 0.468 nan 8.250 nan 0.000 0.474 575 P HA -0.102 nan 4.420 nan 0.000 0.269 575 P C 0.148 177.508 177.300 0.101 0.000 1.217 575 P CA -0.038 63.094 63.100 0.055 0.000 0.783 575 P CB 0.369 32.077 31.700 0.013 0.000 0.898 576 F N 1.404 121.332 119.950 -0.037 0.000 2.126 576 F HA -0.224 4.357 4.527 0.090 0.000 0.299 576 F C 1.827 177.380 175.800 -0.411 0.000 1.096 576 F CA 1.459 59.362 58.000 -0.163 0.000 1.255 576 F CB -0.014 38.934 39.000 -0.088 0.000 0.997 576 F HN 0.297 nan 8.300 nan 0.000 0.479 577 Q N 0.588 120.227 119.800 -0.268 0.000 2.225 577 Q HA -0.027 4.368 4.340 0.091 0.000 0.222 577 Q C 0.537 176.256 176.000 -0.468 0.000 0.887 577 Q CA 0.482 56.019 55.803 -0.442 0.000 0.958 577 Q CB -0.016 28.618 28.738 -0.174 0.000 1.058 577 Q HN 0.675 nan 8.270 nan 0.000 0.459 578 E N 0.706 120.637 120.200 -0.448 0.000 2.601 578 E HA 0.033 4.438 4.350 0.091 0.000 0.219 578 E C -0.190 176.210 176.600 -0.332 0.000 0.964 578 E CA -0.146 56.063 56.400 -0.319 0.000 1.050 578 E CB 0.473 30.093 29.700 -0.134 0.000 1.068 578 E HN 0.570 nan 8.360 nan 0.000 0.496 579 H N -3.370 115.355 119.070 -0.575 0.000 2.941 579 H HA 0.194 4.805 4.556 0.092 0.000 0.344 579 H C -0.905 173.970 175.328 -0.755 0.000 1.235 579 H CA -1.033 54.720 56.048 -0.492 0.000 1.149 579 H CB 0.249 29.862 29.762 -0.249 0.000 1.885 579 H HN 0.041 nan 8.280 nan 0.000 0.558 580 W N 0.194 121.431 121.300 -0.105 0.000 2.653 580 W HA 0.368 5.082 4.660 0.090 0.000 0.391 580 W C 0.968 177.461 176.519 -0.044 0.000 0.962 580 W CA -0.558 56.671 57.345 -0.193 0.000 1.900 580 W CB 0.802 30.196 29.460 -0.110 0.000 1.176 580 W HN 0.335 nan 8.180 nan 0.000 0.582 581 R N 3.400 124.073 120.500 0.288 0.000 4.164 581 R HA 0.093 4.487 4.340 0.091 0.000 0.195 581 R C -0.057 176.301 176.300 0.096 0.000 1.712 581 R CA 0.389 56.630 56.100 0.235 0.000 1.457 581 R CB -0.804 29.657 30.300 0.269 0.000 1.387 581 R HN 0.031 nan 8.270 nan 0.000 0.785 582 K N -0.040 120.360 120.400 0.001 0.000 2.556 582 K HA 0.256 4.631 4.320 0.091 0.000 0.274 582 K C -1.259 175.381 176.600 0.066 0.000 0.966 582 K CA -1.048 55.228 56.287 -0.018 0.000 0.865 582 K CB 1.113 33.521 32.500 -0.154 0.000 1.444 582 K HN 0.092 nan 8.250 nan 0.000 0.433 583 H N 1.024 120.249 119.070 0.258 0.000 2.610 583 H HA 0.147 4.757 4.556 0.091 0.000 0.336 583 H C -0.347 175.175 175.328 0.324 0.000 1.087 583 H CA 0.015 56.201 56.048 0.229 0.000 1.405 583 H CB 1.285 31.117 29.762 0.118 0.000 1.460 583 H HN 0.480 nan 8.280 nan 0.000 0.538 584 T N 5.705 120.519 114.554 0.434 0.000 2.739 584 T HA 0.241 4.646 4.350 0.091 0.000 0.298 584 T C 0.904 175.596 174.700 -0.012 0.000 0.929 584 T CA -0.510 61.731 62.100 0.236 0.000 1.014 584 T CB -0.224 68.825 68.868 0.303 0.000 0.914 584 T HN 0.217 nan 8.240 nan 0.000 0.509 585 L N 3.924 125.025 121.223 -0.204 0.000 2.276 585 L HA 0.489 4.883 4.340 0.091 0.000 0.286 585 L C 0.605 177.299 176.870 -0.294 0.000 1.061 585 L CA -0.568 54.121 54.840 -0.251 0.000 0.807 585 L CB 0.990 42.895 42.059 -0.256 0.000 1.177 585 L HN 0.631 nan 8.230 nan 0.000 0.429 586 S N 1.967 117.454 115.700 -0.355 0.000 2.500 586 S HA 0.721 5.246 4.470 0.091 0.000 0.301 586 S C -1.079 173.247 174.600 -0.457 0.000 1.092 586 S CA -0.789 57.242 58.200 -0.282 0.000 1.030 586 S CB 1.258 64.357 63.200 -0.168 0.000 1.031 586 S HN 0.342 nan 8.310 nan 0.000 0.483 587 Y N 0.657 120.886 120.300 -0.118 0.000 2.485 587 Y HA 0.718 5.323 4.550 0.092 0.000 0.345 587 Y C -0.198 175.615 175.900 -0.146 0.000 0.998 587 Y CA -1.124 56.908 58.100 -0.113 0.000 1.059 587 Y CB 2.091 40.493 38.460 -0.096 0.000 1.234 587 Y HN 0.693 nan 8.280 nan 0.000 0.461 588 V N 2.632 122.550 119.914 0.006 0.000 2.483 588 V HA 0.370 4.545 4.120 0.091 0.000 0.297 588 V C -1.065 174.987 176.094 -0.070 0.000 1.027 588 V CA -0.713 61.529 62.300 -0.096 0.000 0.855 588 V CB 1.470 33.178 31.823 -0.192 0.000 0.995 588 V HN 0.829 nan 8.190 nan 0.000 0.424 589 D N 5.158 125.501 120.400 -0.094 0.000 2.368 589 D HA 0.059 4.754 4.640 0.091 0.000 0.268 589 D C 1.168 177.420 176.300 -0.080 0.000 1.298 589 D CA 0.436 54.393 54.000 -0.072 0.000 0.938 589 D CB 1.462 42.215 40.800 -0.078 0.000 1.101 589 D HN 0.380 nan 8.370 nan 0.000 0.509 590 V N 4.531 124.433 119.914 -0.020 0.000 2.546 590 V HA -0.250 3.925 4.120 0.091 0.000 0.254 590 V C 2.396 178.562 176.094 0.119 0.000 1.076 590 V CA 1.678 64.010 62.300 0.052 0.000 1.087 590 V CB -0.551 31.314 31.823 0.071 0.000 0.674 590 V HN 0.569 nan 8.190 nan 0.000 0.470 591 K N 0.440 120.876 120.400 0.059 0.000 1.991 591 K HA -0.119 4.256 4.320 0.091 0.000 0.208 591 K C 2.306 178.963 176.600 0.095 0.000 1.038 591 K CA 1.780 58.115 56.287 0.080 0.000 0.943 591 K CB -0.347 32.174 32.500 0.034 0.000 0.736 591 K HN 0.631 nan 8.250 nan 0.000 0.440 592 T N -2.371 112.193 114.554 0.017 0.000 3.085 592 T HA 0.094 4.499 4.350 0.091 0.000 0.263 592 T C 1.119 175.774 174.700 -0.075 0.000 1.127 592 T CA 0.582 62.683 62.100 0.001 0.000 1.103 592 T CB -0.005 68.846 68.868 -0.029 0.000 0.921 592 T HN 0.431 nan 8.240 nan 0.000 0.510 593 G N 1.613 110.271 108.800 -0.237 0.000 2.246 593 G HA2 -0.278 3.737 3.960 0.091 0.000 0.273 593 G HA3 -0.278 3.737 3.960 0.091 0.000 0.273 593 G C -0.198 174.429 174.900 -0.455 0.000 1.055 593 G CA 0.273 44.959 45.100 -0.691 0.000 0.851 593 G HN 0.826 nan 8.290 nan 0.000 0.500 594 K N 0.103 120.316 120.400 -0.311 0.000 2.183 594 K HA 0.564 4.938 4.320 0.091 0.000 0.274 594 K C 0.111 176.512 176.600 -0.331 0.000 1.009 594 K CA -0.712 55.398 56.287 -0.295 0.000 0.888 594 K CB 1.186 33.577 32.500 -0.181 0.000 1.078 594 K HN 0.025 nan 8.250 nan 0.000 0.459 595 V N 3.955 123.577 119.914 -0.486 0.000 2.350 595 V HA 0.205 4.380 4.120 0.091 0.000 0.276 595 V C -0.418 175.524 176.094 -0.253 0.000 1.028 595 V CA -0.669 61.382 62.300 -0.415 0.000 0.860 595 V CB 1.001 32.437 31.823 -0.645 0.000 0.990 595 V HN 0.868 nan 8.190 nan 0.000 0.453 596 S N 6.286 121.922 115.700 -0.107 0.000 2.473 596 S HA 0.884 5.409 4.470 0.091 0.000 0.307 596 S C -0.739 173.886 174.600 0.041 0.000 1.094 596 S CA -0.837 57.342 58.200 -0.036 0.000 1.070 596 S CB 1.552 64.723 63.200 -0.048 0.000 1.019 596 S HN 0.576 nan 8.310 nan 0.000 0.480 597 L N 0.440 121.671 121.223 0.012 0.000 2.319 597 L HA 0.861 5.256 4.340 0.091 0.000 0.267 597 L C -0.176 176.617 176.870 -0.128 0.000 1.011 597 L CA -0.948 53.859 54.840 -0.056 0.000 0.818 597 L CB 1.140 43.121 42.059 -0.129 0.000 1.316 597 L HN 0.613 nan 8.230 nan 0.000 0.432 598 E N -0.444 119.582 120.200 -0.290 0.000 2.446 598 E HA 0.621 5.026 4.350 0.091 0.000 0.267 598 E C -1.905 174.284 176.600 -0.685 0.000 0.955 598 E CA -0.832 55.402 56.400 -0.277 0.000 0.842 598 E CB 2.500 32.219 29.700 0.032 0.000 1.504 598 E HN 0.501 nan 8.360 nan 0.000 0.438 599 Y N -0.202 120.158 120.300 0.100 0.000 2.504 599 Y HA 0.437 5.042 4.550 0.091 0.000 0.344 599 Y C -0.483 175.490 175.900 0.121 0.000 1.023 599 Y CA -1.088 57.092 58.100 0.133 0.000 1.020 599 Y CB 1.950 40.499 38.460 0.147 0.000 1.282 599 Y HN 0.390 nan 8.280 nan 0.000 0.454 600 R N 1.101 121.758 120.500 0.262 0.000 2.795 600 R HA 0.769 5.164 4.340 0.091 0.000 0.275 600 R C -3.435 173.111 176.300 0.409 0.000 0.981 600 R CA -2.305 53.920 56.100 0.208 0.000 0.917 600 R CB 2.130 32.395 30.300 -0.058 0.000 1.202 600 R HN 0.202 nan 8.270 nan 0.000 0.469 601 P HA 0.029 nan 4.420 nan 0.000 0.274 601 P C -0.099 177.362 177.300 0.268 0.000 1.231 601 P CA -0.673 62.643 63.100 0.360 0.000 0.790 601 P CB 0.727 32.574 31.700 0.245 0.000 0.951 602 V N -0.110 119.886 119.914 0.136 0.000 3.003 602 V HA 0.329 4.504 4.120 0.091 0.000 0.305 602 V C 0.159 176.369 176.094 0.194 0.000 1.078 602 V CA -0.399 61.963 62.300 0.104 0.000 1.083 602 V CB -0.043 31.760 31.823 -0.033 0.000 1.039 602 V HN 0.256 nan 8.190 nan 0.000 0.481 603 I N 2.789 123.489 120.570 0.217 0.000 2.315 603 I HA 0.358 4.583 4.170 0.091 0.000 0.291 603 I C 0.371 176.598 176.117 0.182 0.000 1.006 603 I CA -0.082 61.331 61.300 0.188 0.000 1.265 603 I CB 1.211 39.320 38.000 0.181 0.000 1.387 603 I HN 0.673 nan 8.210 nan 0.000 0.475 604 D N 4.144 124.651 120.400 0.178 0.000 2.379 604 D HA 0.003 4.698 4.640 0.091 0.000 0.218 604 D C 0.567 176.984 176.300 0.195 0.000 1.006 604 D CA 0.538 54.654 54.000 0.192 0.000 0.893 604 D CB 0.365 41.276 40.800 0.185 0.000 1.019 604 D HN 0.501 nan 8.370 nan 0.000 0.503 605 K N 1.830 122.328 120.400 0.164 0.000 2.368 605 K HA 0.213 4.588 4.320 0.091 0.000 0.282 605 K C 0.598 177.297 176.600 0.164 0.000 1.035 605 K CA -0.182 56.194 56.287 0.148 0.000 0.973 605 K CB 0.710 33.277 32.500 0.113 0.000 0.957 605 K HN -0.114 nan 8.250 nan 0.000 0.474 606 T N 0.359 115.022 114.554 0.182 0.000 2.753 606 T HA 0.089 4.494 4.350 0.091 0.000 0.309 606 T C 1.334 176.114 174.700 0.134 0.000 1.043 606 T CA -0.630 61.609 62.100 0.232 0.000 0.964 606 T CB 0.239 69.257 68.868 0.250 0.000 1.206 606 T HN 0.598 nan 8.240 nan 0.000 0.528 607 L N 0.102 121.382 121.223 0.095 0.000 2.240 607 L HA 0.226 4.621 4.340 0.091 0.000 0.211 607 L C 0.854 177.703 176.870 -0.035 0.000 1.106 607 L CA 0.731 55.461 54.840 -0.183 0.000 0.793 607 L CB -0.353 41.345 42.059 -0.602 0.000 0.927 607 L HN 0.707 nan 8.230 nan 0.000 0.446 608 N N -0.926 117.860 118.700 0.144 0.000 2.752 608 N HA 0.013 4.808 4.740 0.091 0.000 0.268 608 N C 0.227 175.814 175.510 0.127 0.000 1.190 608 N CA -0.195 52.933 53.050 0.130 0.000 0.897 608 N CB 1.062 39.626 38.487 0.128 0.000 1.515 608 N HN -0.084 nan 8.380 nan 0.000 0.567 609 E N 3.387 123.631 120.200 0.073 0.000 2.130 609 E HA -0.090 4.315 4.350 0.091 0.000 0.196 609 E C 1.447 178.055 176.600 0.013 0.000 0.998 609 E CA 2.093 58.516 56.400 0.039 0.000 0.806 609 E CB -0.097 29.627 29.700 0.040 0.000 0.738 609 E HN 0.655 nan 8.360 nan 0.000 0.459 610 A N -0.033 122.803 122.820 0.026 0.000 2.019 610 A HA -0.161 4.213 4.320 0.091 0.000 0.219 610 A C 1.949 179.536 177.584 0.005 0.000 1.164 610 A CA 1.885 53.931 52.037 0.014 0.000 0.644 610 A CB -0.483 18.532 19.000 0.024 0.000 0.805 610 A HN 0.363 nan 8.150 nan 0.000 0.449 611 D N -2.756 117.661 120.400 0.029 0.000 2.338 611 D HA 0.085 4.779 4.640 0.091 0.000 0.208 611 D C -0.204 176.020 176.300 -0.126 0.000 0.997 611 D CA 0.564 54.581 54.000 0.029 0.000 0.880 611 D CB 0.399 41.307 40.800 0.180 0.000 0.980 611 D HN 0.225 nan 8.370 nan 0.000 0.509 612 C N 1.282 120.473 119.300 -0.183 0.000 3.102 612 C HA 0.759 5.273 4.460 0.091 0.000 0.363 612 C C -0.431 174.390 174.990 -0.282 0.000 1.048 612 C CA -0.802 57.957 59.018 -0.433 0.000 1.330 612 C CB -0.578 26.612 27.740 -0.917 0.000 1.771 612 C HN 0.314 nan 8.230 nan 0.000 0.526 613 A N 4.290 127.013 122.820 -0.162 0.000 2.440 613 A HA 0.529 4.903 4.320 0.091 0.000 0.251 613 A C 0.688 178.314 177.584 0.070 0.000 1.089 613 A CA 0.483 52.499 52.037 -0.036 0.000 0.779 613 A CB 0.191 19.172 19.000 -0.033 0.000 1.022 613 A HN 0.874 nan 8.150 nan 0.000 0.492 614 T N 2.260 116.889 114.554 0.126 0.000 2.871 614 T HA 0.272 4.677 4.350 0.091 0.000 0.296 614 T C 0.254 175.112 174.700 0.262 0.000 0.998 614 T CA 0.164 62.404 62.100 0.233 0.000 1.162 614 T CB -0.026 68.952 68.868 0.184 0.000 0.947 614 T HN 0.421 nan 8.240 nan 0.000 0.536 615 V N 8.106 128.242 119.914 0.371 0.000 2.368 615 V HA 0.254 4.429 4.120 0.091 0.000 0.266 615 V C -1.936 174.381 176.094 0.371 0.000 1.045 615 V CA -1.951 60.567 62.300 0.363 0.000 0.899 615 V CB 0.447 32.500 31.823 0.383 0.000 1.006 615 V HN 0.702 nan 8.190 nan 0.000 0.470 616 P HA 0.314 nan 4.420 nan 0.000 0.274 616 P C -2.685 174.329 177.300 -0.477 0.000 1.237 616 P CA -1.786 61.289 63.100 -0.041 0.000 0.793 616 P CB -0.132 31.551 31.700 -0.029 0.000 0.977 617 P HA 0.249 nan 4.420 nan 0.000 0.266 617 P C -0.763 175.652 177.300 -1.476 0.000 1.195 617 P CA 0.640 62.356 63.100 -2.306 0.000 0.768 617 P CB 0.278 30.699 31.700 -2.132 0.000 0.838 618 A N 2.763 124.736 122.820 -1.411 0.000 2.567 618 A HA 0.594 4.969 4.320 0.091 0.000 0.289 618 A C -0.703 176.694 177.584 -0.312 0.000 1.177 618 A CA -0.870 50.848 52.037 -0.532 0.000 0.694 618 A CB 0.507 19.368 19.000 -0.232 0.000 1.292 618 A HN 0.418 nan 8.150 nan 0.000 0.425 619 I N 0.875 121.391 120.570 -0.090 0.000 2.741 619 I HA 0.129 4.354 4.170 0.091 0.000 0.288 619 I C 0.811 176.956 176.117 0.047 0.000 1.192 619 I CA 0.668 61.967 61.300 -0.003 0.000 1.426 619 I CB 0.224 38.235 38.000 0.019 0.000 1.367 619 I HN 0.609 nan 8.210 nan 0.000 0.563 620 R N 6.181 126.741 120.500 0.100 0.000 2.335 620 R HA 0.509 4.904 4.340 0.091 0.000 0.302 620 R C -1.200 175.162 176.300 0.104 0.000 1.147 620 R CA -0.227 55.969 56.100 0.159 0.000 1.111 620 R CB 0.759 31.264 30.300 0.340 0.000 1.122 620 R HN 0.691 nan 8.270 nan 0.000 0.557 621 S N 1.790 117.488 115.700 -0.003 0.000 2.570 621 S HA 0.522 5.046 4.470 0.091 0.000 0.270 621 S C -1.131 173.412 174.600 -0.094 0.000 1.149 621 S CA -0.867 57.363 58.200 0.051 0.000 0.837 621 S CB 0.715 63.971 63.200 0.093 0.000 1.124 621 S HN 0.375 nan 8.310 nan 0.000 0.465 622 Y N 0.000 120.347 120.300 0.079 0.000 2.660 622 Y HA 0.000 4.605 4.550 0.092 0.000 0.201 622 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 622 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 622 Y HN 0.000 nan 8.280 nan 0.000 0.758