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 3ce2_1_A DATA FIRST_RESID 9 DATA SEQUENCE QVRPRSEISP QDCWDITPLY LNRKAWKADL DSFGLKXXXS PTWPALQATQ DATA SEQUENCE YQLDNSESLL SLLTTLFSIE RKLNKLYVYA HLTHDQDITN QEGIADLKSI DATA SEQUENCE THLHTLFAEE TSWVQPALTS LSESLIAQHL SAPCLAPYRF YLEKIFRLSI DATA SEQUENCE HTGTPGEEKI LASAFTPLEV ASKAFSSLSD SEIPFGQATD SEGNSHPLSH DATA SEQUENCE ALASLYMQST DRELRKTSYL AQCERYHSYR HTFANLLNGK IQAHVFYAKN DATA SEQUENCE KRYNSCLQAA LYHNNIPTTV YTNLIDIVKK NSSLITKYFS IKQRCLNLKD DATA SEQUENCE FHFYDVYAPL SQXXEKKYTF QEAVDLIYTS LSPLGTEYID TLKQGLTTQG DATA SEQUENCE WVDKYENLNK RSGAYSSGCY DSHPYVLLNY TGTLYDVSVI AHEGGHSMHS DATA SEQUENCE YFSRKHQPFH DAQYPIFLAE IASTLNEMLL MDSMLKESDS KEEKITILTR DATA SEQUENCE CLDTIFSTLF RQVLFASFEY DIHHAAEHGV PLTEEYLSST YKNLQNEFYG DATA SEQUENCE EIITFDVLSN IEWARIPHFY YNFYVYQYAT GIIAALCFLE KILNNEDNAL DATA SEQUENCE NSYLNFLKSG GSDFPLEILK KSGLDMGTVE PIQKAFCFIE KKIQELSSLI 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 9 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 9 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 10 V N 2.990 122.887 119.914 -0.029 0.000 2.509 10 V HA 0.637 4.755 4.120 -0.003 0.000 0.284 10 V C 0.041 176.119 176.094 -0.028 0.000 1.047 10 V CA -0.303 61.981 62.300 -0.028 0.000 0.952 10 V CB 1.282 33.092 31.823 -0.021 0.000 0.988 10 V HN 0.751 nan 8.190 nan 0.000 0.469 11 R N 4.692 125.174 120.500 -0.030 0.000 2.803 11 R HA 0.608 4.946 4.340 -0.003 0.000 0.276 11 R C -2.739 173.545 176.300 -0.027 0.000 0.978 11 R CA -1.754 54.329 56.100 -0.028 0.000 0.939 11 R CB 2.428 32.708 30.300 -0.032 0.000 1.179 11 R HN 0.449 nan 8.270 nan 0.000 0.472 12 P HA 0.186 nan 4.420 nan 0.000 0.279 12 P C -0.332 176.951 177.300 -0.028 0.000 1.252 12 P CA -0.552 62.533 63.100 -0.025 0.000 0.811 12 P CB 1.009 32.697 31.700 -0.020 0.000 1.035 13 R N 2.076 122.555 120.500 -0.034 0.000 2.134 13 R HA -0.205 4.134 4.340 -0.003 0.000 0.248 13 R C 2.014 178.298 176.300 -0.027 0.000 1.143 13 R CA 2.798 58.874 56.100 -0.039 0.000 0.957 13 R CB -1.620 28.653 30.300 -0.044 0.000 0.867 13 R HN 0.581 nan 8.270 nan 0.000 0.441 14 S N -0.775 114.914 115.700 -0.019 0.000 2.507 14 S HA -0.054 4.414 4.470 -0.003 0.000 0.235 14 S C 1.200 175.794 174.600 -0.009 0.000 0.988 14 S CA 1.099 59.293 58.200 -0.010 0.000 0.944 14 S CB -0.111 63.085 63.200 -0.007 0.000 0.762 14 S HN 0.554 nan 8.310 nan 0.000 0.526 15 E N 0.345 120.537 120.200 -0.013 0.000 2.463 15 E HA 0.249 4.597 4.350 -0.003 0.000 0.193 15 E C -0.457 176.134 176.600 -0.014 0.000 1.041 15 E CA -0.278 56.114 56.400 -0.012 0.000 0.879 15 E CB 0.298 29.989 29.700 -0.015 0.000 0.997 15 E HN 0.476 nan 8.360 nan 0.000 0.478 16 I N 2.106 122.666 120.570 -0.015 0.000 2.395 16 I HA 0.025 4.194 4.170 -0.003 0.000 0.289 16 I C 0.837 176.950 176.117 -0.006 0.000 1.023 16 I CA -0.328 60.964 61.300 -0.014 0.000 1.350 16 I CB 0.977 38.964 38.000 -0.022 0.000 1.409 16 I HN -0.049 nan 8.210 nan 0.000 0.507 17 S N 8.179 123.878 115.700 -0.001 0.000 2.528 17 S HA 0.270 4.738 4.470 -0.003 0.000 0.277 17 S C -1.422 173.180 174.600 0.004 0.000 1.297 17 S CA -0.926 57.276 58.200 0.004 0.000 1.052 17 S CB 1.016 64.219 63.200 0.005 0.000 0.917 17 S HN 0.507 nan 8.310 nan 0.000 0.492 18 P HA -0.169 nan 4.420 nan 0.000 0.223 18 P C 0.895 178.204 177.300 0.015 0.000 1.144 18 P CA 1.079 64.192 63.100 0.021 0.000 0.783 18 P CB -0.172 31.551 31.700 0.038 0.000 0.771 19 Q N -0.849 118.953 119.800 0.003 0.000 2.488 19 Q HA -0.055 4.284 4.340 -0.003 0.000 0.211 19 Q C 0.827 176.792 176.000 -0.058 0.000 0.967 19 Q CA 0.881 56.675 55.803 -0.014 0.000 0.926 19 Q CB -0.557 28.175 28.738 -0.009 0.000 0.992 19 Q HN 0.155 nan 8.270 nan 0.000 0.506 20 D N -0.134 120.232 120.400 -0.056 0.000 2.349 20 D HA 0.124 4.762 4.640 -0.003 0.000 0.214 20 D C -0.321 175.858 176.300 -0.201 0.000 1.063 20 D CA -0.000 53.925 54.000 -0.125 0.000 0.847 20 D CB 0.359 41.181 40.800 0.036 0.000 0.933 20 D HN 0.244 nan 8.370 nan 0.000 0.513 21 C N 1.131 120.360 119.300 -0.118 0.000 2.562 21 C HA 0.544 5.002 4.460 -0.003 0.000 0.332 21 C C 0.030 175.049 174.990 0.049 0.000 1.201 21 C CA -1.398 57.537 59.018 -0.139 0.000 1.803 21 C CB 0.254 27.950 27.740 -0.073 0.000 2.328 21 C HN 0.331 nan 8.230 nan 0.000 0.500 22 W N 0.629 121.943 121.300 0.023 0.000 2.126 22 W HA 0.485 5.144 4.660 -0.003 0.000 0.346 22 W C -0.268 176.331 176.519 0.133 0.000 1.279 22 W CA -0.749 56.679 57.345 0.139 0.000 1.259 22 W CB -0.243 29.342 29.460 0.207 0.000 1.133 22 W HN 0.612 nan 8.180 nan 0.000 0.592 23 D N 2.545 123.274 120.400 0.549 0.000 2.460 23 D HA 0.202 4.840 4.640 -0.003 0.000 0.232 23 D C 0.463 176.991 176.300 0.381 0.000 1.079 23 D CA -0.625 53.606 54.000 0.387 0.000 0.864 23 D CB 0.121 41.121 40.800 0.332 0.000 1.048 23 D HN 0.492 nan 8.370 nan 0.000 0.523 24 I N 0.843 121.483 120.570 0.116 0.000 3.875 24 I HA 0.128 4.296 4.170 -0.003 0.000 0.329 24 I C 1.442 177.667 176.117 0.180 0.000 1.295 24 I CA -0.143 61.131 61.300 -0.044 0.000 1.129 24 I CB -0.075 37.674 38.000 -0.417 0.000 1.008 24 I HN 0.195 nan 8.210 nan 0.000 0.413 25 T N -0.533 114.145 114.554 0.206 0.000 2.788 25 T HA 0.039 4.387 4.350 -0.003 0.000 0.268 25 T C -0.311 174.473 174.700 0.140 0.000 1.044 25 T CA 1.001 63.220 62.100 0.197 0.000 1.139 25 T CB -1.940 67.026 68.868 0.163 0.000 0.867 25 T HN 0.262 nan 8.240 nan 0.000 0.454 26 P HA -0.009 nan 4.420 nan 0.000 0.218 26 P C 1.409 178.683 177.300 -0.043 0.000 1.146 26 P CA 0.771 63.900 63.100 0.048 0.000 0.820 26 P CB -0.217 31.509 31.700 0.043 0.000 0.778 27 L N -3.541 117.680 121.223 -0.003 0.000 2.022 27 L HA -0.017 4.321 4.340 -0.003 0.000 0.204 27 L C 0.527 177.076 176.870 -0.535 0.000 1.076 27 L CA 1.215 55.959 54.840 -0.161 0.000 0.749 27 L CB -0.268 41.882 42.059 0.152 0.000 0.903 27 L HN -0.085 nan 8.230 nan 0.000 0.439 28 Y N -1.942 118.372 120.300 0.024 0.000 2.421 28 Y HA 0.243 4.791 4.550 -0.003 0.000 0.339 28 Y C 0.605 176.523 175.900 0.029 0.000 0.996 28 Y CA -0.876 57.169 58.100 -0.091 0.000 1.046 28 Y CB 1.435 39.637 38.460 -0.430 0.000 1.226 28 Y HN -0.121 nan 8.280 nan 0.000 0.445 29 L N 1.778 123.103 121.223 0.170 0.000 2.021 29 L HA -0.278 4.060 4.340 -0.003 0.000 0.215 29 L C -0.015 176.958 176.870 0.173 0.000 1.074 29 L CA 1.992 56.918 54.840 0.144 0.000 0.760 29 L CB -0.311 41.810 42.059 0.104 0.000 0.889 29 L HN 0.875 nan 8.230 nan 0.000 0.433 30 N N -4.046 114.760 118.700 0.177 0.000 3.227 30 N HA 0.113 4.852 4.740 -0.003 0.000 0.241 30 N C 0.114 175.718 175.510 0.156 0.000 1.480 30 N CA -0.741 52.418 53.050 0.181 0.000 0.886 30 N CB 0.531 39.093 38.487 0.125 0.000 1.406 30 N HN -0.152 nan 8.380 nan 0.000 0.514 31 R N 0.345 120.951 120.500 0.178 0.000 2.105 31 R HA -0.073 4.265 4.340 -0.003 0.000 0.239 31 R C 1.406 177.798 176.300 0.153 0.000 1.135 31 R CA 1.556 57.757 56.100 0.168 0.000 0.967 31 R CB -0.118 30.256 30.300 0.124 0.000 0.861 31 R HN 0.644 nan 8.270 nan 0.000 0.442 32 K N 0.006 120.471 120.400 0.107 0.000 2.020 32 K HA -0.188 4.130 4.320 -0.003 0.000 0.212 32 K C 2.020 178.649 176.600 0.047 0.000 1.050 32 K CA 1.737 58.072 56.287 0.079 0.000 0.929 32 K CB -0.273 32.263 32.500 0.060 0.000 0.714 32 K HN 0.337 nan 8.250 nan 0.000 0.443 33 A N 0.513 123.359 122.820 0.044 0.000 1.883 33 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 33 A C 1.912 179.411 177.584 -0.142 0.000 1.186 33 A CA 1.672 53.724 52.037 0.025 0.000 0.624 33 A CB -1.170 17.909 19.000 0.130 0.000 0.822 33 A HN 0.714 nan 8.150 nan 0.000 0.444 34 W N 1.033 121.993 121.300 -0.566 0.000 2.318 34 W HA -0.298 4.361 4.660 -0.003 0.000 0.313 34 W C 2.168 178.388 176.519 -0.499 0.000 1.221 34 W CA 2.778 59.479 57.345 -1.073 0.000 1.266 34 W CB -0.057 28.793 29.460 -1.017 0.000 1.150 34 W HN 0.257 nan 8.180 nan 0.000 0.496 35 K N 0.772 121.175 120.400 0.005 0.000 2.057 35 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 35 K C 2.090 178.567 176.600 -0.205 0.000 1.050 35 K CA 2.138 58.395 56.287 -0.050 0.000 0.935 35 K CB -1.138 31.468 32.500 0.177 0.000 0.715 35 K HN 0.126 nan 8.250 nan 0.000 0.439 36 A N 0.881 123.617 122.820 -0.139 0.000 1.873 36 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 36 A C 2.076 179.548 177.584 -0.187 0.000 1.193 36 A CA 2.344 54.308 52.037 -0.121 0.000 0.629 36 A CB -1.210 17.750 19.000 -0.066 0.000 0.826 36 A HN 0.516 nan 8.150 nan 0.000 0.447 37 D N -0.808 119.440 120.400 -0.253 0.000 2.092 37 D HA -0.148 4.490 4.640 -0.003 0.000 0.193 37 D C 1.829 177.937 176.300 -0.321 0.000 0.994 37 D CA 1.375 55.218 54.000 -0.262 0.000 0.828 37 D CB -0.289 40.393 40.800 -0.197 0.000 0.963 37 D HN 0.271 nan 8.370 nan 0.000 0.450 38 L N 0.601 121.517 121.223 -0.511 0.000 2.137 38 L HA -0.220 4.118 4.340 -0.003 0.000 0.213 38 L C 1.403 178.203 176.870 -0.116 0.000 1.085 38 L CA 1.840 56.454 54.840 -0.376 0.000 0.760 38 L CB -0.414 41.191 42.059 -0.757 0.000 0.893 38 L HN -0.008 nan 8.230 nan 0.000 0.434 39 D N -0.793 119.506 120.400 -0.169 0.000 2.097 39 D HA -0.150 4.488 4.640 -0.003 0.000 0.195 39 D C 2.338 178.579 176.300 -0.098 0.000 0.989 39 D CA 1.552 55.494 54.000 -0.097 0.000 0.827 39 D CB -0.318 40.425 40.800 -0.094 0.000 0.966 39 D HN 0.462 nan 8.370 nan 0.000 0.456 40 S N 0.578 116.166 115.700 -0.185 0.000 2.421 40 S HA -0.245 4.223 4.470 -0.003 0.000 0.239 40 S C 1.874 176.325 174.600 -0.248 0.000 1.054 40 S CA 0.935 58.984 58.200 -0.252 0.000 1.035 40 S CB -0.750 62.220 63.200 -0.384 0.000 0.840 40 S HN 0.206 nan 8.310 nan 0.000 0.475 41 F N 2.088 121.982 119.950 -0.094 0.000 2.234 41 F HA 0.193 4.718 4.527 -0.003 0.000 0.299 41 F C 1.968 177.648 175.800 -0.200 0.000 1.087 41 F CA 0.327 58.251 58.000 -0.128 0.000 1.340 41 F CB -1.155 37.776 39.000 -0.115 0.000 1.031 41 F HN 0.376 nan 8.300 nan 0.000 0.500 42 G N 2.133 110.936 108.800 0.006 0.000 2.331 42 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 42 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 42 G C -0.001 174.845 174.900 -0.090 0.000 0.879 42 G CA -0.190 44.881 45.100 -0.047 0.000 1.287 42 G HN 0.372 nan 8.290 nan 0.000 0.383 43 L N 0.048 121.230 121.223 -0.069 0.000 2.543 43 L HA 0.336 4.674 4.340 -0.003 0.000 0.285 43 L C 0.979 177.801 176.870 -0.079 0.000 1.236 43 L CA 0.378 55.161 54.840 -0.094 0.000 0.871 43 L CB 0.485 42.536 42.059 -0.012 0.000 1.121 43 L HN 0.597 nan 8.230 nan 0.000 0.501 49 P HA 0.273 nan 4.420 nan 0.000 0.271 49 P C 0.536 177.804 177.300 -0.053 0.000 1.220 49 P CA -0.186 62.921 63.100 0.012 0.000 0.768 49 P CB 0.754 32.484 31.700 0.050 0.000 0.848 50 T N -0.140 114.328 114.554 -0.143 0.000 3.035 50 T HA 0.051 4.399 4.350 -0.003 0.000 0.259 50 T C 0.263 174.630 174.700 -0.556 0.000 1.078 50 T CA 0.652 62.486 62.100 -0.444 0.000 1.132 50 T CB 0.065 68.435 68.868 -0.829 0.000 0.900 50 T HN 0.463 nan 8.240 nan 0.000 0.480 51 W N 2.333 123.687 121.300 0.091 0.000 2.338 51 W HA 0.336 4.994 4.660 -0.003 0.000 0.315 51 W C -2.490 174.086 176.519 0.095 0.000 1.005 51 W CA -2.562 54.852 57.345 0.115 0.000 1.380 51 W CB 1.231 30.789 29.460 0.164 0.000 1.235 51 W HN 0.101 nan 8.180 nan 0.000 0.409 52 P HA -0.032 nan 4.420 nan 0.000 0.222 52 P C 1.631 179.018 177.300 0.144 0.000 1.157 52 P CA 1.297 64.477 63.100 0.133 0.000 0.816 52 P CB 0.303 32.039 31.700 0.060 0.000 0.813 53 A N 0.109 123.038 122.820 0.182 0.000 2.042 53 A HA -0.150 4.168 4.320 -0.003 0.000 0.222 53 A C 1.926 179.687 177.584 0.294 0.000 1.167 53 A CA 1.426 53.571 52.037 0.179 0.000 0.649 53 A CB -1.631 17.490 19.000 0.203 0.000 0.809 53 A HN 0.211 nan 8.150 nan 0.000 0.457 54 L N -0.760 120.677 121.223 0.357 0.000 2.700 54 L HA 0.125 4.463 4.340 -0.003 0.000 0.234 54 L C 0.510 177.678 176.870 0.495 0.000 1.156 54 L CA -0.322 54.795 54.840 0.462 0.000 0.946 54 L CB 0.060 42.314 42.059 0.326 0.000 1.216 54 L HN 0.393 nan 8.230 nan 0.000 0.493 55 Q N -0.164 119.784 119.800 0.247 0.000 2.332 55 Q HA 0.159 4.497 4.340 -0.003 0.000 0.263 55 Q C 1.396 177.224 176.000 -0.286 0.000 0.979 55 Q CA 0.265 56.058 55.803 -0.016 0.000 0.885 55 Q CB 1.705 30.407 28.738 -0.061 0.000 1.218 55 Q HN 0.353 nan 8.270 nan 0.000 0.405 56 A N 2.403 124.588 122.820 -1.058 0.000 1.940 56 A HA -0.292 4.026 4.320 -0.003 0.000 0.221 56 A C 2.099 179.332 177.584 -0.586 0.000 1.190 56 A CA 2.548 53.625 52.037 -1.599 0.000 0.647 56 A CB -1.278 16.816 19.000 -1.510 0.000 0.821 56 A HN 0.960 nan 8.150 nan 0.000 0.457 57 T N -2.810 111.513 114.554 -0.386 0.000 2.849 57 T HA -0.184 4.164 4.350 -0.003 0.000 0.270 57 T C 1.514 176.092 174.700 -0.202 0.000 1.066 57 T CA 1.576 63.540 62.100 -0.226 0.000 1.130 57 T CB -0.397 68.366 68.868 -0.175 0.000 0.864 57 T HN 0.491 nan 8.240 nan 0.000 0.481 58 Q N 0.221 119.865 119.800 -0.260 0.000 2.482 58 Q HA 0.173 4.511 4.340 -0.003 0.000 0.209 58 Q C -0.644 174.942 176.000 -0.691 0.000 0.961 58 Q CA 0.501 56.029 55.803 -0.458 0.000 0.945 58 Q CB -0.141 28.248 28.738 -0.581 0.000 1.012 58 Q HN 0.723 nan 8.270 nan 0.000 0.515 59 Y N -0.389 119.887 120.300 -0.040 0.000 2.499 59 Y HA 0.373 4.921 4.550 -0.003 0.000 0.347 59 Y C -0.243 175.668 175.900 0.019 0.000 0.987 59 Y CA -1.185 56.930 58.100 0.025 0.000 1.044 59 Y CB 1.513 40.051 38.460 0.129 0.000 1.245 59 Y HN -0.206 nan 8.280 nan 0.000 0.461 60 Q N 2.423 122.344 119.800 0.202 0.000 2.413 60 Q HA 0.405 4.743 4.340 -0.003 0.000 0.258 60 Q C 0.000 176.106 176.000 0.176 0.000 1.037 60 Q CA 0.011 55.898 55.803 0.139 0.000 0.764 60 Q CB 1.055 29.844 28.738 0.086 0.000 1.217 60 Q HN 0.740 nan 8.270 nan 0.000 0.490 61 L N 1.248 122.583 121.223 0.186 0.000 2.610 61 L HA -0.048 4.290 4.340 -0.003 0.000 0.232 61 L C 0.752 177.787 176.870 0.274 0.000 1.149 61 L CA 0.448 55.414 54.840 0.210 0.000 0.872 61 L CB -0.000 42.182 42.059 0.205 0.000 0.992 61 L HN 0.632 nan 8.230 nan 0.000 0.447 62 D N -1.703 118.806 120.400 0.181 0.000 2.328 62 D HA -0.067 4.571 4.640 -0.003 0.000 0.226 62 D C 0.442 176.807 176.300 0.109 0.000 1.066 62 D CA 0.063 54.136 54.000 0.121 0.000 0.861 62 D CB -0.190 40.641 40.800 0.050 0.000 0.912 62 D HN 0.082 nan 8.370 nan 0.000 0.521 63 N N 0.421 119.238 118.700 0.194 0.000 2.531 63 N HA 0.080 4.818 4.740 -0.003 0.000 0.268 63 N C 0.061 175.720 175.510 0.248 0.000 1.023 63 N CA -0.226 52.923 53.050 0.167 0.000 0.896 63 N CB 1.841 40.395 38.487 0.112 0.000 1.233 63 N HN -0.220 nan 8.380 nan 0.000 0.512 64 S N 2.353 118.222 115.700 0.281 0.000 2.419 64 S HA -0.166 4.302 4.470 -0.003 0.000 0.235 64 S C 1.398 176.082 174.600 0.140 0.000 1.019 64 S CA 1.050 59.430 58.200 0.299 0.000 0.982 64 S CB 0.074 63.443 63.200 0.281 0.000 0.789 64 S HN 0.756 nan 8.310 nan 0.000 0.490 65 E N 0.647 120.914 120.200 0.111 0.000 2.158 65 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 65 E C 2.096 178.739 176.600 0.072 0.000 0.982 65 E CA 0.758 57.203 56.400 0.076 0.000 0.823 65 E CB -0.108 29.631 29.700 0.065 0.000 0.766 65 E HN 0.351 nan 8.360 nan 0.000 0.468 66 S N -0.107 115.656 115.700 0.104 0.000 2.357 66 S HA -0.111 4.357 4.470 -0.003 0.000 0.221 66 S C 1.814 176.481 174.600 0.110 0.000 1.031 66 S CA 0.833 59.130 58.200 0.161 0.000 0.982 66 S CB -0.255 63.067 63.200 0.204 0.000 0.853 66 S HN 0.335 nan 8.310 nan 0.000 0.458 67 L N 1.869 123.099 121.223 0.012 0.000 2.042 67 L HA 0.013 4.351 4.340 -0.003 0.000 0.210 67 L C 2.122 178.850 176.870 -0.237 0.000 1.076 67 L CA 1.742 56.486 54.840 -0.160 0.000 0.749 67 L CB -0.991 40.922 42.059 -0.243 0.000 0.893 67 L HN 0.466 nan 8.230 nan 0.000 0.432 68 L N -1.225 119.906 121.223 -0.154 0.000 2.046 68 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 68 L C 2.622 179.357 176.870 -0.226 0.000 1.077 68 L CA 2.156 56.865 54.840 -0.219 0.000 0.747 68 L CB -0.998 41.017 42.059 -0.073 0.000 0.896 68 L HN 0.400 nan 8.230 nan 0.000 0.432 69 S N -0.809 114.838 115.700 -0.088 0.000 2.356 69 S HA -0.194 4.274 4.470 -0.003 0.000 0.223 69 S C 1.993 176.538 174.600 -0.090 0.000 1.032 69 S CA 1.569 59.759 58.200 -0.017 0.000 1.005 69 S CB -0.632 62.649 63.200 0.135 0.000 0.867 69 S HN 0.488 nan 8.310 nan 0.000 0.449 70 L N 2.155 123.235 121.223 -0.240 0.000 1.956 70 L HA -0.089 4.249 4.340 -0.003 0.000 0.216 70 L C 2.206 178.729 176.870 -0.579 0.000 1.073 70 L CA 2.011 56.488 54.840 -0.604 0.000 0.762 70 L CB -1.136 40.370 42.059 -0.922 0.000 0.889 70 L HN 0.442 nan 8.230 nan 0.000 0.433 71 L N -1.089 119.714 121.223 -0.700 0.000 1.990 71 L HA -0.294 4.044 4.340 -0.003 0.000 0.213 71 L C 2.434 178.739 176.870 -0.943 0.000 1.072 71 L CA 2.100 56.294 54.840 -1.076 0.000 0.755 71 L CB -1.393 39.971 42.059 -1.160 0.000 0.889 71 L HN 0.351 nan 8.230 nan 0.000 0.432 72 T N -1.193 113.024 114.554 -0.562 0.000 2.699 72 T HA -0.201 4.147 4.350 -0.003 0.000 0.268 72 T C 1.870 176.456 174.700 -0.191 0.000 1.036 72 T CA 2.064 64.003 62.100 -0.267 0.000 1.147 72 T CB -0.178 68.599 68.868 -0.151 0.000 0.862 72 T HN 0.380 nan 8.240 nan 0.000 0.446 73 T N 1.877 116.302 114.554 -0.214 0.000 2.978 73 T HA 0.095 4.443 4.350 -0.003 0.000 0.262 73 T C 1.902 176.508 174.700 -0.156 0.000 1.063 73 T CA 0.829 62.857 62.100 -0.119 0.000 1.140 73 T CB -0.140 68.710 68.868 -0.028 0.000 0.886 73 T HN 0.399 nan 8.240 nan 0.000 0.470 74 L N -0.861 120.198 121.223 -0.273 0.000 2.131 74 L HA 0.267 4.605 4.340 -0.003 0.000 0.206 74 L C 1.854 178.670 176.870 -0.091 0.000 1.087 74 L CA 1.586 56.313 54.840 -0.187 0.000 0.767 74 L CB -1.305 40.589 42.059 -0.276 0.000 0.917 74 L HN -0.012 nan 8.230 nan 0.000 0.441 75 F N 0.298 120.158 119.950 -0.150 0.000 2.269 75 F HA -0.071 4.454 4.527 -0.003 0.000 0.301 75 F C 2.845 178.426 175.800 -0.365 0.000 1.082 75 F CA 1.013 58.929 58.000 -0.140 0.000 1.360 75 F CB -1.342 37.621 39.000 -0.062 0.000 1.041 75 F HN 0.284 nan 8.300 nan 0.000 0.512 76 S N 0.006 115.637 115.700 -0.113 0.000 2.357 76 S HA -0.058 4.410 4.470 -0.003 0.000 0.221 76 S C 2.207 176.671 174.600 -0.226 0.000 1.031 76 S CA 0.742 58.828 58.200 -0.191 0.000 0.982 76 S CB -0.308 62.826 63.200 -0.111 0.000 0.853 76 S HN 0.240 nan 8.310 nan 0.000 0.458 77 I N 1.459 121.894 120.570 -0.225 0.000 2.113 77 I HA -0.181 3.987 4.170 -0.003 0.000 0.238 77 I C 2.636 178.464 176.117 -0.483 0.000 1.070 77 I CA 1.712 62.828 61.300 -0.307 0.000 1.332 77 I CB -0.441 37.230 38.000 -0.548 0.000 1.044 77 I HN 0.448 nan 8.210 nan 0.000 0.402 78 E N 1.205 121.059 120.200 -0.575 0.000 2.147 78 E HA -0.330 4.019 4.350 -0.003 0.000 0.199 78 E C 2.355 178.802 176.600 -0.255 0.000 1.005 78 E CA 1.570 57.696 56.400 -0.456 0.000 0.810 78 E CB -0.088 29.615 29.700 0.004 0.000 0.736 78 E HN 0.306 nan 8.360 nan 0.000 0.460 79 R N 0.596 120.836 120.500 -0.434 0.000 2.075 79 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 79 R C 2.476 178.674 176.300 -0.170 0.000 1.126 79 R CA 1.619 57.402 56.100 -0.528 0.000 0.963 79 R CB -0.075 29.666 30.300 -0.932 0.000 0.858 79 R HN 0.013 nan 8.270 nan 0.000 0.435 80 K N 0.584 120.909 120.400 -0.125 0.000 2.031 80 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 80 K C 2.168 178.839 176.600 0.118 0.000 1.049 80 K CA 1.175 57.481 56.287 0.031 0.000 0.939 80 K CB -0.093 32.460 32.500 0.088 0.000 0.717 80 K HN 0.207 nan 8.250 nan 0.000 0.438 81 L N 1.316 122.535 121.223 -0.006 0.000 2.021 81 L HA -0.290 4.048 4.340 -0.003 0.000 0.215 81 L C 2.068 179.093 176.870 0.259 0.000 1.074 81 L CA 1.497 56.288 54.840 -0.082 0.000 0.760 81 L CB -0.822 40.818 42.059 -0.697 0.000 0.889 81 L HN 0.268 nan 8.230 nan 0.000 0.433 82 N N 0.089 118.926 118.700 0.229 0.000 2.142 82 N HA -0.183 4.555 4.740 -0.003 0.000 0.186 82 N C 1.722 177.436 175.510 0.340 0.000 1.023 82 N CA 1.115 54.357 53.050 0.321 0.000 0.852 82 N CB -0.237 38.399 38.487 0.247 0.000 0.998 82 N HN 0.292 nan 8.380 nan 0.000 0.424 83 K N 0.815 121.380 120.400 0.274 0.000 2.032 83 K HA -0.052 4.267 4.320 -0.003 0.000 0.209 83 K C 1.866 178.760 176.600 0.490 0.000 1.048 83 K CA 0.973 57.439 56.287 0.300 0.000 0.927 83 K CB -0.140 32.473 32.500 0.189 0.000 0.712 83 K HN 0.096 nan 8.250 nan 0.000 0.441 84 L N -0.252 121.267 121.223 0.493 0.000 2.109 84 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 84 L C 2.392 179.685 176.870 0.704 0.000 1.086 84 L CA 1.008 56.203 54.840 0.592 0.000 0.760 84 L CB -0.460 41.765 42.059 0.276 0.000 0.910 84 L HN 0.260 nan 8.230 nan 0.000 0.437 85 Y N 0.147 120.712 120.300 0.441 0.000 2.114 85 Y HA -0.257 4.291 4.550 -0.003 0.000 0.284 85 Y C 2.455 178.515 175.900 0.267 0.000 1.143 85 Y CA 1.768 60.057 58.100 0.315 0.000 1.135 85 Y CB -0.222 38.314 38.460 0.127 0.000 0.980 85 Y HN -0.183 nan 8.280 nan 0.000 0.499 86 V N -0.224 119.957 119.914 0.446 0.000 2.332 86 V HA -0.345 3.773 4.120 -0.003 0.000 0.248 86 V C 2.055 178.245 176.094 0.160 0.000 1.055 86 V CA 2.320 64.802 62.300 0.303 0.000 1.038 86 V CB -1.055 30.932 31.823 0.273 0.000 0.651 86 V HN 0.627 nan 8.190 nan 0.000 0.450 87 Y N 1.114 121.507 120.300 0.155 0.000 2.145 87 Y HA -0.237 4.311 4.550 -0.003 0.000 0.286 87 Y C 2.367 178.165 175.900 -0.170 0.000 1.145 87 Y CA 1.842 59.971 58.100 0.050 0.000 1.148 87 Y CB -0.492 38.182 38.460 0.355 0.000 0.981 87 Y HN 0.161 nan 8.280 nan 0.000 0.507 88 A N -0.194 122.598 122.820 -0.047 0.000 1.877 88 A HA -0.260 4.058 4.320 -0.003 0.000 0.216 88 A C 2.340 179.753 177.584 -0.286 0.000 1.186 88 A CA 1.854 53.687 52.037 -0.340 0.000 0.620 88 A CB -1.461 17.412 19.000 -0.212 0.000 0.822 88 A HN 0.771 nan 8.150 nan 0.000 0.443 89 H N 0.062 118.913 119.070 -0.365 0.000 2.353 89 H HA -0.044 4.510 4.556 -0.003 0.000 0.300 89 H C 1.877 177.155 175.328 -0.083 0.000 1.090 89 H CA 1.771 57.662 56.048 -0.262 0.000 1.327 89 H CB -0.203 29.328 29.762 -0.386 0.000 1.383 89 H HN 0.415 nan 8.280 nan 0.000 0.508 90 L N 0.225 121.267 121.223 -0.303 0.000 2.056 90 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 90 L C 2.779 179.539 176.870 -0.183 0.000 1.078 90 L CA 1.529 56.169 54.840 -0.333 0.000 0.749 90 L CB -0.612 41.011 42.059 -0.726 0.000 0.901 90 L HN 0.274 nan 8.230 nan 0.000 0.433 91 T N -1.932 112.416 114.554 -0.344 0.000 2.674 91 T HA -0.264 4.084 4.350 -0.003 0.000 0.265 91 T C 1.842 176.467 174.700 -0.125 0.000 1.039 91 T CA 1.732 63.663 62.100 -0.283 0.000 1.150 91 T CB -0.338 68.239 68.868 -0.485 0.000 0.864 91 T HN 0.420 nan 8.240 nan 0.000 0.427 92 H N 1.510 120.447 119.070 -0.221 0.000 2.390 92 H HA -0.100 4.454 4.556 -0.003 0.000 0.298 92 H C 1.629 176.898 175.328 -0.098 0.000 1.106 92 H CA 1.780 57.737 56.048 -0.151 0.000 1.297 92 H CB -0.345 29.324 29.762 -0.154 0.000 1.375 92 H HN 0.201 nan 8.280 nan 0.000 0.509 93 D N -0.245 120.034 120.400 -0.201 0.000 2.347 93 D HA -0.075 4.563 4.640 -0.003 0.000 0.215 93 D C 1.942 178.168 176.300 -0.123 0.000 0.976 93 D CA 0.506 54.396 54.000 -0.183 0.000 0.884 93 D CB -0.125 40.675 40.800 -0.001 0.000 0.915 93 D HN 0.588 nan 8.370 nan 0.000 0.526 94 Q N -0.203 119.553 119.800 -0.073 0.000 2.167 94 Q HA -0.076 4.262 4.340 -0.003 0.000 0.202 94 Q C -0.040 175.888 176.000 -0.120 0.000 0.970 94 Q CA 0.928 56.675 55.803 -0.094 0.000 0.855 94 Q CB 0.374 29.092 28.738 -0.033 0.000 0.911 94 Q HN 0.043 nan 8.270 nan 0.000 0.438 95 D N -1.037 119.277 120.400 -0.144 0.000 2.333 95 D HA 0.039 4.677 4.640 -0.003 0.000 0.225 95 D C 0.114 176.306 176.300 -0.180 0.000 1.345 95 D CA -0.233 53.690 54.000 -0.128 0.000 0.971 95 D CB 0.475 41.228 40.800 -0.078 0.000 1.451 95 D HN 0.164 nan 8.370 nan 0.000 0.561 96 I N 0.921 121.357 120.570 -0.223 0.000 3.291 96 I HA 0.048 4.216 4.170 -0.003 0.000 0.279 96 I C 1.299 177.381 176.117 -0.058 0.000 1.294 96 I CA 1.066 62.165 61.300 -0.336 0.000 1.428 96 I CB -0.190 37.632 38.000 -0.297 0.000 1.070 96 I HN 0.291 nan 8.210 nan 0.000 0.478 97 T N -2.291 112.245 114.554 -0.030 0.000 3.037 97 T HA 0.053 4.401 4.350 -0.003 0.000 0.251 97 T C 1.065 175.781 174.700 0.025 0.000 1.079 97 T CA -0.253 61.857 62.100 0.017 0.000 1.067 97 T CB -0.548 68.322 68.868 0.004 0.000 0.948 97 T HN 0.373 nan 8.240 nan 0.000 0.496 98 N N 2.089 120.796 118.700 0.011 0.000 2.294 98 N HA -0.094 4.644 4.740 -0.003 0.000 0.263 98 N C 0.956 176.486 175.510 0.034 0.000 1.281 98 N CA 0.258 53.317 53.050 0.014 0.000 0.846 98 N CB 1.109 39.594 38.487 -0.003 0.000 1.061 98 N HN 0.309 nan 8.380 nan 0.000 0.478 99 Q N 3.348 123.160 119.800 0.021 0.000 2.123 99 Q HA -0.102 4.236 4.340 -0.003 0.000 0.199 99 Q C 1.574 177.581 176.000 0.012 0.000 0.966 99 Q CA 1.614 57.430 55.803 0.021 0.000 0.845 99 Q CB -0.065 28.682 28.738 0.016 0.000 0.907 99 Q HN 0.789 nan 8.270 nan 0.000 0.439 100 E N -1.311 118.890 120.200 0.003 0.000 2.046 100 E HA -0.106 4.242 4.350 -0.003 0.000 0.190 100 E C 1.799 178.373 176.600 -0.044 0.000 0.982 100 E CA 0.830 57.223 56.400 -0.012 0.000 0.800 100 E CB -0.442 29.251 29.700 -0.012 0.000 0.756 100 E HN 0.486 nan 8.360 nan 0.000 0.449 101 G N 2.077 110.856 108.800 -0.035 0.000 2.649 101 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.220 101 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.220 101 G C 1.584 176.465 174.900 -0.031 0.000 1.189 101 G CA 1.562 46.647 45.100 -0.025 0.000 0.777 101 G HN 0.317 nan 8.290 nan 0.000 0.602 102 I N 1.242 121.821 120.570 0.016 0.000 2.286 102 I HA -0.136 4.032 4.170 -0.003 0.000 0.248 102 I C 3.245 179.317 176.117 -0.075 0.000 1.115 102 I CA 0.973 62.233 61.300 -0.067 0.000 1.392 102 I CB -0.253 37.750 38.000 0.004 0.000 1.065 102 I HN 0.289 nan 8.210 nan 0.000 0.418 103 A N 0.437 123.240 122.820 -0.029 0.000 1.897 103 A HA -0.172 4.146 4.320 -0.003 0.000 0.215 103 A C 1.937 179.543 177.584 0.036 0.000 1.181 103 A CA 1.531 53.571 52.037 0.006 0.000 0.620 103 A CB -0.470 18.545 19.000 0.024 0.000 0.821 103 A HN 0.276 nan 8.150 nan 0.000 0.443 104 D N -0.104 120.292 120.400 -0.007 0.000 2.103 104 D HA -0.189 4.449 4.640 -0.003 0.000 0.190 104 D C 1.852 178.196 176.300 0.073 0.000 0.997 104 D CA 1.622 55.617 54.000 -0.009 0.000 0.833 104 D CB -0.613 39.894 40.800 -0.489 0.000 0.961 104 D HN 0.305 nan 8.370 nan 0.000 0.447 105 L N 1.224 122.394 121.223 -0.089 0.000 2.043 105 L HA -0.193 4.146 4.340 -0.003 0.000 0.212 105 L C 2.033 178.915 176.870 0.021 0.000 1.075 105 L CA 1.883 56.664 54.840 -0.098 0.000 0.752 105 L CB -0.428 41.468 42.059 -0.272 0.000 0.891 105 L HN -0.045 nan 8.230 nan 0.000 0.432 106 K N -1.344 119.071 120.400 0.024 0.000 2.211 106 K HA -0.113 4.205 4.320 -0.003 0.000 0.203 106 K C 1.921 178.615 176.600 0.157 0.000 1.050 106 K CA 1.309 57.638 56.287 0.071 0.000 0.945 106 K CB 0.020 32.538 32.500 0.031 0.000 0.732 106 K HN 0.434 nan 8.250 nan 0.000 0.451 107 S N 1.391 117.206 115.700 0.192 0.000 2.335 107 S HA -0.141 4.327 4.470 -0.003 0.000 0.216 107 S C 1.805 176.582 174.600 0.294 0.000 1.032 107 S CA 1.115 59.461 58.200 0.244 0.000 1.000 107 S CB -0.339 63.022 63.200 0.269 0.000 0.928 107 S HN 0.296 nan 8.310 nan 0.000 0.434 108 I N 2.346 123.123 120.570 0.345 0.000 2.208 108 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 108 I C 2.143 178.534 176.117 0.456 0.000 1.097 108 I CA 1.634 63.169 61.300 0.392 0.000 1.363 108 I CB -1.224 37.078 38.000 0.504 0.000 1.051 108 I HN 0.223 nan 8.210 nan 0.000 0.413 109 T N -0.685 114.091 114.554 0.369 0.000 2.720 109 T HA -0.276 4.072 4.350 -0.003 0.000 0.268 109 T C 1.857 176.740 174.700 0.304 0.000 1.037 109 T CA 2.001 64.300 62.100 0.332 0.000 1.144 109 T CB -0.563 68.450 68.868 0.240 0.000 0.864 109 T HN 0.597 nan 8.240 nan 0.000 0.444 110 H N 0.987 120.166 119.070 0.182 0.000 2.353 110 H HA 0.089 4.643 4.556 -0.003 0.000 0.300 110 H C 2.118 177.540 175.328 0.157 0.000 1.090 110 H CA 1.251 57.384 56.048 0.141 0.000 1.327 110 H CB -0.635 29.188 29.762 0.100 0.000 1.383 110 H HN 0.227 nan 8.280 nan 0.000 0.508 111 L N -0.408 120.860 121.223 0.075 0.000 2.043 111 L HA -0.261 4.077 4.340 -0.003 0.000 0.212 111 L C 2.305 179.214 176.870 0.065 0.000 1.075 111 L CA 1.913 56.750 54.840 -0.004 0.000 0.752 111 L CB -0.488 41.559 42.059 -0.020 0.000 0.891 111 L HN 0.475 nan 8.230 nan 0.000 0.432 112 H N -1.234 117.875 119.070 0.066 0.000 2.387 112 H HA -0.127 4.427 4.556 -0.003 0.000 0.299 112 H C 2.224 177.610 175.328 0.096 0.000 1.090 112 H CA 1.903 58.000 56.048 0.082 0.000 1.332 112 H CB -0.102 29.690 29.762 0.050 0.000 1.386 112 H HN 0.233 nan 8.280 nan 0.000 0.516 113 T N 0.347 114.998 114.554 0.161 0.000 2.951 113 T HA -0.078 4.270 4.350 -0.003 0.000 0.268 113 T C 1.862 176.590 174.700 0.047 0.000 1.073 113 T CA 0.547 62.698 62.100 0.086 0.000 1.134 113 T CB -0.123 68.790 68.868 0.076 0.000 0.884 113 T HN 0.049 nan 8.240 nan 0.000 0.479 114 L N 0.555 121.788 121.223 0.017 0.000 2.007 114 L HA 0.154 4.492 4.340 -0.003 0.000 0.205 114 L C 1.999 179.026 176.870 0.260 0.000 1.073 114 L CA 1.358 56.242 54.840 0.074 0.000 0.744 114 L CB -1.204 40.849 42.059 -0.009 0.000 0.898 114 L HN 0.167 nan 8.230 nan 0.000 0.435 115 F N 0.603 120.663 119.950 0.183 0.000 2.063 115 F HA -0.379 4.146 4.527 -0.003 0.000 0.298 115 F C 2.368 178.109 175.800 -0.098 0.000 1.105 115 F CA 1.911 59.844 58.000 -0.112 0.000 1.215 115 F CB -0.841 37.900 39.000 -0.432 0.000 0.972 115 F HN 0.141 nan 8.300 nan 0.000 0.483 116 A N -0.693 122.080 122.820 -0.078 0.000 1.978 116 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 116 A C 2.127 179.622 177.584 -0.148 0.000 1.170 116 A CA 1.942 53.873 52.037 -0.176 0.000 0.636 116 A CB -0.815 18.161 19.000 -0.040 0.000 0.810 116 A HN 0.595 nan 8.150 nan 0.000 0.448 117 E N -0.687 119.485 120.200 -0.046 0.000 2.051 117 E HA -0.128 4.220 4.350 -0.003 0.000 0.189 117 E C 2.033 178.643 176.600 0.017 0.000 0.979 117 E CA 1.036 57.434 56.400 -0.004 0.000 0.803 117 E CB -0.135 29.586 29.700 0.036 0.000 0.761 117 E HN 0.707 nan 8.360 nan 0.000 0.451 118 E N -0.223 120.007 120.200 0.049 0.000 2.160 118 E HA -0.161 4.187 4.350 -0.003 0.000 0.195 118 E C 1.732 178.385 176.600 0.088 0.000 0.991 118 E CA 1.653 58.128 56.400 0.126 0.000 0.810 118 E CB 0.051 29.912 29.700 0.269 0.000 0.742 118 E HN 0.287 nan 8.360 nan 0.000 0.466 119 T N -2.160 112.249 114.554 -0.240 0.000 3.122 119 T HA 0.061 4.409 4.350 -0.003 0.000 0.250 119 T C 1.562 175.957 174.700 -0.508 0.000 1.067 119 T CA 0.389 62.192 62.100 -0.494 0.000 0.966 119 T CB 0.192 68.539 68.868 -0.867 0.000 1.002 119 T HN 0.053 nan 8.240 nan 0.000 0.542 120 S N 1.017 116.589 115.700 -0.214 0.000 2.500 120 S HA -0.081 4.387 4.470 -0.003 0.000 0.239 120 S C 1.831 176.366 174.600 -0.109 0.000 0.989 120 S CA 0.244 58.349 58.200 -0.157 0.000 0.951 120 S CB -0.993 62.181 63.200 -0.044 0.000 0.759 120 S HN 0.885 nan 8.310 nan 0.000 0.523 121 W N 1.220 122.460 121.300 -0.101 0.000 2.576 121 W HA 0.200 4.859 4.660 -0.003 0.000 0.270 121 W C 1.241 177.711 176.519 -0.081 0.000 1.255 121 W CA 0.198 57.501 57.345 -0.070 0.000 1.314 121 W CB -1.011 28.422 29.460 -0.046 0.000 1.101 121 W HN 0.120 nan 8.180 nan 0.000 0.595 122 V N 2.492 121.804 119.914 -1.004 0.000 2.214 122 V HA -0.420 3.698 4.120 -0.003 0.000 0.247 122 V C 2.906 178.740 176.094 -0.434 0.000 1.051 122 V CA 3.221 64.903 62.300 -1.031 0.000 1.003 122 V CB -1.399 29.721 31.823 -1.171 0.000 0.635 122 V HN 0.270 nan 8.190 nan 0.000 0.447 123 Q N 0.946 120.534 119.800 -0.353 0.000 2.096 123 Q HA -0.212 4.126 4.340 -0.003 0.000 0.208 123 Q C -0.206 175.726 176.000 -0.114 0.000 0.993 123 Q CA 3.070 58.739 55.803 -0.224 0.000 0.862 123 Q CB -1.205 27.416 28.738 -0.197 0.000 0.915 123 Q HN 0.566 nan 8.270 nan 0.000 0.416 124 P HA 0.028 nan 4.420 nan 0.000 0.227 124 P C 0.635 177.968 177.300 0.055 0.000 1.161 124 P CA 1.604 64.709 63.100 0.007 0.000 0.788 124 P CB -0.091 31.625 31.700 0.026 0.000 0.822 125 A N 0.253 123.125 122.820 0.086 0.000 1.933 125 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 125 A C 2.321 179.981 177.584 0.127 0.000 1.175 125 A CA 1.237 53.364 52.037 0.151 0.000 0.628 125 A CB -1.537 17.644 19.000 0.303 0.000 0.814 125 A HN 0.121 nan 8.150 nan 0.000 0.444 126 L N -0.278 120.991 121.223 0.076 0.000 2.023 126 L HA -0.133 4.205 4.340 -0.003 0.000 0.205 126 L C 2.938 179.951 176.870 0.238 0.000 1.073 126 L CA 1.787 56.720 54.840 0.155 0.000 0.745 126 L CB -0.961 41.085 42.059 -0.021 0.000 0.900 126 L HN 0.596 nan 8.230 nan 0.000 0.435 127 T N -3.562 111.070 114.554 0.130 0.000 3.025 127 T HA -0.107 4.241 4.350 -0.003 0.000 0.270 127 T C 1.571 176.343 174.700 0.119 0.000 1.126 127 T CA 1.057 63.245 62.100 0.146 0.000 1.105 127 T CB -0.379 68.534 68.868 0.076 0.000 0.884 127 T HN 0.404 nan 8.240 nan 0.000 0.522 128 S N 0.300 116.062 115.700 0.104 0.000 2.557 128 S HA 0.392 4.860 4.470 -0.003 0.000 0.223 128 S C 0.526 175.168 174.600 0.070 0.000 0.969 128 S CA -0.825 57.419 58.200 0.074 0.000 0.927 128 S CB -0.583 62.654 63.200 0.062 0.000 0.806 128 S HN 0.493 nan 8.310 nan 0.000 0.489 129 L N 3.107 124.386 121.223 0.093 0.000 2.483 129 L HA 0.240 4.579 4.340 -0.003 0.000 0.275 129 L C 1.268 178.137 176.870 -0.003 0.000 1.220 129 L CA -0.408 54.464 54.840 0.054 0.000 0.833 129 L CB 0.218 42.318 42.059 0.067 0.000 1.102 129 L HN 0.422 nan 8.230 nan 0.000 0.490 130 S N 0.790 116.475 115.700 -0.025 0.000 2.580 130 S HA -0.020 4.448 4.470 -0.003 0.000 0.261 130 S C 0.845 175.395 174.600 -0.083 0.000 1.366 130 S CA -0.299 57.873 58.200 -0.045 0.000 0.996 130 S CB 0.631 63.804 63.200 -0.045 0.000 0.902 130 S HN 0.674 nan 8.310 nan 0.000 0.566 131 E N 0.613 120.769 120.200 -0.073 0.000 2.110 131 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 131 E C 2.311 178.844 176.600 -0.111 0.000 0.988 131 E CA 1.252 57.599 56.400 -0.088 0.000 0.804 131 E CB -0.299 29.365 29.700 -0.059 0.000 0.745 131 E HN 0.719 nan 8.360 nan 0.000 0.458 132 S N 0.777 116.420 115.700 -0.094 0.000 2.353 132 S HA -0.161 4.307 4.470 -0.003 0.000 0.222 132 S C 2.029 176.540 174.600 -0.149 0.000 1.035 132 S CA 0.922 59.063 58.200 -0.099 0.000 1.025 132 S CB -0.283 62.871 63.200 -0.076 0.000 0.902 132 S HN 0.210 nan 8.310 nan 0.000 0.440 133 L N 0.855 121.978 121.223 -0.167 0.000 2.042 133 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 133 L C 2.554 179.214 176.870 -0.350 0.000 1.076 133 L CA 0.955 55.643 54.840 -0.253 0.000 0.749 133 L CB -0.616 41.348 42.059 -0.159 0.000 0.893 133 L HN 0.361 nan 8.230 nan 0.000 0.432 134 I N 0.474 120.820 120.570 -0.374 0.000 2.087 134 I HA -0.329 3.839 4.170 -0.003 0.000 0.240 134 I C 2.839 178.730 176.117 -0.378 0.000 1.054 134 I CA 1.976 62.880 61.300 -0.661 0.000 1.311 134 I CB -1.628 36.053 38.000 -0.532 0.000 1.024 134 I HN 0.205 nan 8.210 nan 0.000 0.402 135 A N -0.164 122.528 122.820 -0.214 0.000 1.933 135 A HA -0.253 4.066 4.320 -0.003 0.000 0.218 135 A C 2.346 179.876 177.584 -0.091 0.000 1.175 135 A CA 1.699 53.672 52.037 -0.106 0.000 0.628 135 A CB -0.761 18.197 19.000 -0.070 0.000 0.814 135 A HN 0.610 nan 8.150 nan 0.000 0.444 136 Q N -1.128 118.574 119.800 -0.163 0.000 2.135 136 Q HA -0.257 4.081 4.340 -0.003 0.000 0.204 136 Q C 1.824 177.756 176.000 -0.113 0.000 0.981 136 Q CA 1.756 57.458 55.803 -0.168 0.000 0.856 136 Q CB -0.242 28.336 28.738 -0.266 0.000 0.902 136 Q HN 0.785 nan 8.270 nan 0.000 0.425 137 H N 0.159 119.214 119.070 -0.026 0.000 2.403 137 H HA 0.006 4.561 4.556 -0.003 0.000 0.298 137 H C 2.076 177.484 175.328 0.133 0.000 1.059 137 H CA 1.004 57.094 56.048 0.070 0.000 1.363 137 H CB -0.009 29.829 29.762 0.128 0.000 1.410 137 H HN 0.280 nan 8.280 nan 0.000 0.528 138 L N -0.199 121.157 121.223 0.222 0.000 2.456 138 L HA -0.057 4.281 4.340 -0.003 0.000 0.224 138 L C 1.929 178.886 176.870 0.145 0.000 1.148 138 L CA 0.573 55.539 54.840 0.211 0.000 0.825 138 L CB -0.029 42.136 42.059 0.176 0.000 0.937 138 L HN 0.077 nan 8.230 nan 0.000 0.450 139 S N -0.713 115.049 115.700 0.104 0.000 2.503 139 S HA 0.250 4.718 4.470 -0.003 0.000 0.215 139 S C 0.982 175.633 174.600 0.085 0.000 1.003 139 S CA -0.067 58.178 58.200 0.075 0.000 0.910 139 S CB 0.259 63.480 63.200 0.036 0.000 0.790 139 S HN 0.326 nan 8.310 nan 0.000 0.514 140 A N 2.527 125.416 122.820 0.115 0.000 2.450 140 A HA 0.424 4.742 4.320 -0.003 0.000 0.255 140 A C -1.625 176.032 177.584 0.121 0.000 1.096 140 A CA -1.137 50.969 52.037 0.115 0.000 0.778 140 A CB 0.146 19.239 19.000 0.154 0.000 1.031 140 A HN 0.124 nan 8.150 nan 0.000 0.494 141 P HA -0.088 nan 4.420 nan 0.000 0.221 141 P C 1.453 178.816 177.300 0.104 0.000 1.150 141 P CA 1.406 64.559 63.100 0.088 0.000 0.800 141 P CB -0.178 31.561 31.700 0.065 0.000 0.787 142 C N -2.619 116.748 119.300 0.112 0.000 2.456 142 C HA 0.130 4.588 4.460 -0.003 0.000 0.279 142 C C 2.187 177.290 174.990 0.189 0.000 1.427 142 C CA -0.035 59.059 59.018 0.127 0.000 1.778 142 C CB -2.019 25.783 27.740 0.103 0.000 1.842 142 C HN 0.083 nan 8.230 nan 0.000 0.531 143 L N 1.034 122.377 121.223 0.200 0.000 2.592 143 L HA 0.212 4.550 4.340 -0.003 0.000 0.227 143 L C 2.769 179.806 176.870 0.278 0.000 1.127 143 L CA 0.533 55.542 54.840 0.282 0.000 0.884 143 L CB -0.400 41.799 42.059 0.232 0.000 1.065 143 L HN 0.344 nan 8.230 nan 0.000 0.457 144 A N 1.248 124.174 122.820 0.176 0.000 1.933 144 A HA -0.091 4.227 4.320 -0.003 0.000 0.218 144 A C -0.185 177.435 177.584 0.059 0.000 1.175 144 A CA 1.321 53.428 52.037 0.117 0.000 0.628 144 A CB -1.447 17.601 19.000 0.079 0.000 0.814 144 A HN 0.283 nan 8.150 nan 0.000 0.444 145 P HA -0.059 nan 4.420 nan 0.000 0.230 145 P C -0.248 176.863 177.300 -0.314 0.000 1.158 145 P CA 0.888 63.830 63.100 -0.262 0.000 0.769 145 P CB -0.117 31.273 31.700 -0.517 0.000 0.807 146 Y N -2.065 118.317 120.300 0.137 0.000 2.720 146 Y HA 0.348 4.896 4.550 -0.003 0.000 0.268 146 Y C 1.969 177.979 175.900 0.183 0.000 1.142 146 Y CA -0.554 57.612 58.100 0.111 0.000 1.193 146 Y CB -0.103 38.327 38.460 -0.051 0.000 1.176 146 Y HN -0.211 nan 8.280 nan 0.000 0.542 147 R N -0.121 120.540 120.500 0.269 0.000 2.062 147 R HA -0.142 4.196 4.340 -0.003 0.000 0.229 147 R C 1.837 178.285 176.300 0.246 0.000 1.128 147 R CA 1.528 57.774 56.100 0.244 0.000 0.960 147 R CB -0.320 30.095 30.300 0.191 0.000 0.855 147 R HN 0.433 nan 8.270 nan 0.000 0.432 148 F N 0.607 120.591 119.950 0.057 0.000 2.102 148 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 148 F C 2.009 177.781 175.800 -0.046 0.000 1.105 148 F CA 1.284 59.244 58.000 -0.067 0.000 1.239 148 F CB -1.005 37.904 39.000 -0.152 0.000 0.991 148 F HN 0.041 nan 8.300 nan 0.000 0.474 149 Y N 0.795 120.997 120.300 -0.163 0.000 2.069 149 Y HA -0.308 4.240 4.550 -0.003 0.000 0.278 149 Y C 2.174 177.913 175.900 -0.269 0.000 1.175 149 Y CA 2.529 60.495 58.100 -0.224 0.000 1.134 149 Y CB -0.749 37.765 38.460 0.090 0.000 0.965 149 Y HN 0.136 nan 8.280 nan 0.000 0.498 150 L N -0.034 121.134 121.223 -0.091 0.000 2.156 150 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 150 L C 2.540 179.181 176.870 -0.381 0.000 1.095 150 L CA 1.570 56.176 54.840 -0.391 0.000 0.770 150 L CB -0.579 41.379 42.059 -0.167 0.000 0.914 150 L HN 0.326 nan 8.230 nan 0.000 0.439 151 E N 0.758 120.900 120.200 -0.096 0.000 2.051 151 E HA -0.271 4.077 4.350 -0.003 0.000 0.192 151 E C 2.131 178.702 176.600 -0.048 0.000 0.991 151 E CA 1.317 57.755 56.400 0.064 0.000 0.799 151 E CB 0.104 29.901 29.700 0.161 0.000 0.748 151 E HN 0.335 nan 8.360 nan 0.000 0.449 152 K N 0.002 120.210 120.400 -0.321 0.000 2.113 152 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 152 K C 2.110 178.577 176.600 -0.222 0.000 1.047 152 K CA 1.482 57.585 56.287 -0.306 0.000 0.928 152 K CB -0.075 32.059 32.500 -0.610 0.000 0.716 152 K HN 0.279 nan 8.250 nan 0.000 0.446 153 I N -0.555 119.782 120.570 -0.389 0.000 2.400 153 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 153 I C 1.512 177.537 176.117 -0.153 0.000 1.109 153 I CA 0.698 61.785 61.300 -0.355 0.000 1.425 153 I CB -0.070 37.577 38.000 -0.589 0.000 1.094 153 I HN 0.007 nan 8.210 nan 0.000 0.425 154 F N 1.094 121.031 119.950 -0.021 0.000 2.365 154 F HA -0.042 4.483 4.527 -0.003 0.000 0.300 154 F C 2.422 178.270 175.800 0.080 0.000 1.090 154 F CA 0.782 58.801 58.000 0.032 0.000 1.408 154 F CB -0.855 38.173 39.000 0.047 0.000 1.060 154 F HN -0.091 nan 8.300 nan 0.000 0.534 155 R N -0.016 120.642 120.500 0.265 0.000 2.241 155 R HA -0.074 4.264 4.340 -0.003 0.000 0.224 155 R C 1.782 178.332 176.300 0.416 0.000 1.101 155 R CA 0.661 56.939 56.100 0.297 0.000 0.995 155 R CB -0.338 30.072 30.300 0.183 0.000 0.870 155 R HN 0.334 nan 8.270 nan 0.000 0.463 156 L N 0.214 121.623 121.223 0.312 0.000 2.509 156 L HA -0.033 4.305 4.340 -0.003 0.000 0.222 156 L C 2.263 179.232 176.870 0.164 0.000 1.123 156 L CA 0.382 55.397 54.840 0.291 0.000 0.856 156 L CB -0.164 42.010 42.059 0.192 0.000 0.985 156 L HN 0.244 nan 8.230 nan 0.000 0.456 157 S N 1.400 117.185 115.700 0.142 0.000 2.359 157 S HA -0.237 4.231 4.470 -0.003 0.000 0.224 157 S C 1.868 176.450 174.600 -0.030 0.000 1.035 157 S CA 1.453 59.695 58.200 0.069 0.000 1.018 157 S CB -0.830 62.422 63.200 0.086 0.000 0.876 157 S HN 0.601 nan 8.310 nan 0.000 0.448 158 I N -1.482 119.029 120.570 -0.098 0.000 3.334 158 I HA 0.104 4.272 4.170 -0.003 0.000 0.282 158 I C 0.821 176.586 176.117 -0.586 0.000 1.313 158 I CA 0.949 62.063 61.300 -0.311 0.000 1.396 158 I CB -0.517 37.268 38.000 -0.359 0.000 1.054 158 I HN 0.253 nan 8.210 nan 0.000 0.495 159 H N 0.908 119.846 119.070 -0.221 0.000 2.549 159 H HA 0.409 4.964 4.556 -0.003 0.000 0.253 159 H C -0.546 174.671 175.328 -0.186 0.000 1.170 159 H CA -0.130 55.703 56.048 -0.358 0.000 0.943 159 H CB 0.630 29.979 29.762 -0.688 0.000 1.849 159 H HN 0.205 nan 8.280 nan 0.000 0.603 160 T N 0.587 115.119 114.554 -0.037 0.000 2.949 160 T HA 0.429 4.777 4.350 -0.003 0.000 0.300 160 T C 0.870 175.560 174.700 -0.018 0.000 0.988 160 T CA -0.562 61.535 62.100 -0.004 0.000 0.993 160 T CB 2.204 71.087 68.868 0.024 0.000 0.984 160 T HN 0.423 nan 8.240 nan 0.000 0.442 161 G N 1.596 110.389 108.800 -0.012 0.000 2.543 161 G HA2 0.569 4.527 3.960 -0.003 0.000 0.267 161 G HA3 0.569 4.527 3.960 -0.003 0.000 0.267 161 G C 0.488 175.390 174.900 0.004 0.000 1.406 161 G CA -0.483 44.609 45.100 -0.012 0.000 1.048 161 G HN 0.806 nan 8.290 nan 0.000 0.548 162 T N -1.471 113.086 114.554 0.005 0.000 2.855 162 T HA 0.201 4.549 4.350 -0.003 0.000 0.314 162 T C -1.459 173.255 174.700 0.023 0.000 1.077 162 T CA -0.590 61.518 62.100 0.013 0.000 1.095 162 T CB 1.327 70.202 68.868 0.011 0.000 0.987 162 T HN 0.125 nan 8.240 nan 0.000 0.546 163 P HA 0.071 nan 4.420 nan 0.000 0.220 163 P C 1.710 179.032 177.300 0.038 0.000 1.148 163 P CA 1.095 64.216 63.100 0.034 0.000 0.803 163 P CB -0.343 31.379 31.700 0.035 0.000 0.782 164 G N 0.176 108.996 108.800 0.034 0.000 2.394 164 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.214 164 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.214 164 G C 1.435 176.362 174.900 0.044 0.000 1.176 164 G CA 0.467 45.590 45.100 0.038 0.000 0.786 164 G HN 0.239 nan 8.290 nan 0.000 0.533 165 E N 0.362 120.584 120.200 0.037 0.000 2.070 165 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 165 E C 2.477 179.110 176.600 0.055 0.000 1.004 165 E CA 1.245 57.669 56.400 0.040 0.000 0.805 165 E CB -0.036 29.678 29.700 0.023 0.000 0.744 165 E HN 0.324 nan 8.360 nan 0.000 0.451 166 E N 0.645 120.876 120.200 0.051 0.000 2.150 166 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 166 E C 1.888 178.537 176.600 0.082 0.000 0.985 166 E CA 0.604 57.042 56.400 0.064 0.000 0.814 166 E CB -0.138 29.591 29.700 0.048 0.000 0.752 166 E HN 0.191 nan 8.360 nan 0.000 0.466 167 K N 0.769 121.212 120.400 0.071 0.000 2.152 167 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 167 K C 2.114 178.775 176.600 0.102 0.000 1.048 167 K CA 0.908 57.241 56.287 0.077 0.000 0.933 167 K CB -0.063 32.474 32.500 0.062 0.000 0.721 167 K HN 0.063 nan 8.250 nan 0.000 0.447 168 I N 0.643 121.278 120.570 0.109 0.000 2.277 168 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 168 I C 2.100 178.339 176.117 0.204 0.000 1.094 168 I CA 0.724 62.105 61.300 0.136 0.000 1.393 168 I CB -0.102 37.971 38.000 0.123 0.000 1.078 168 I HN 0.109 nan 8.210 nan 0.000 0.417 169 L N 0.662 122.017 121.223 0.219 0.000 2.042 169 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 169 L C 2.721 179.833 176.870 0.404 0.000 1.076 169 L CA 1.529 56.574 54.840 0.341 0.000 0.749 169 L CB -0.712 41.517 42.059 0.283 0.000 0.893 169 L HN 0.243 nan 8.230 nan 0.000 0.432 170 A N -1.730 121.244 122.820 0.257 0.000 2.125 170 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 170 A C 2.499 180.236 177.584 0.256 0.000 1.156 170 A CA 1.887 54.053 52.037 0.216 0.000 0.671 170 A CB -0.393 18.673 19.000 0.110 0.000 0.794 170 A HN 0.351 nan 8.150 nan 0.000 0.459 171 S N -1.093 114.750 115.700 0.238 0.000 2.439 171 S HA 0.223 4.691 4.470 -0.003 0.000 0.224 171 S C 2.064 176.791 174.600 0.212 0.000 1.029 171 S CA 0.775 59.091 58.200 0.194 0.000 0.946 171 S CB -0.228 63.055 63.200 0.140 0.000 0.797 171 S HN 0.733 nan 8.310 nan 0.000 0.504 172 A N 0.377 123.346 122.820 0.248 0.000 2.121 172 A HA 0.027 4.346 4.320 -0.003 0.000 0.218 172 A C 1.701 179.425 177.584 0.233 0.000 1.154 172 A CA 0.886 53.021 52.037 0.163 0.000 0.679 172 A CB -0.815 18.251 19.000 0.110 0.000 0.795 172 A HN 0.629 nan 8.150 nan 0.000 0.458 173 F N 1.431 121.537 119.950 0.259 0.000 2.095 173 F HA -0.193 4.332 4.527 -0.003 0.000 0.298 173 F C 2.400 178.299 175.800 0.165 0.000 1.104 173 F CA 2.372 60.541 58.000 0.281 0.000 1.232 173 F CB -0.801 38.334 39.000 0.224 0.000 0.987 173 F HN 0.218 nan 8.300 nan 0.000 0.475 174 T N 2.385 117.035 114.554 0.161 0.000 2.555 174 T HA -0.169 4.179 4.350 -0.003 0.000 0.264 174 T C -0.317 174.339 174.700 -0.074 0.000 1.083 174 T CA 2.413 64.533 62.100 0.033 0.000 1.179 174 T CB -1.721 67.220 68.868 0.121 0.000 0.863 174 T HN 0.259 nan 8.240 nan 0.000 0.412 175 P HA -0.014 nan 4.420 nan 0.000 0.217 175 P C 1.286 178.523 177.300 -0.106 0.000 1.148 175 P CA 1.051 64.111 63.100 -0.066 0.000 0.828 175 P CB -0.290 31.371 31.700 -0.065 0.000 0.783 176 L N -0.457 120.686 121.223 -0.133 0.000 2.599 176 L HA 0.044 4.382 4.340 -0.003 0.000 0.230 176 L C 2.140 178.917 176.870 -0.156 0.000 1.141 176 L CA 0.521 55.283 54.840 -0.130 0.000 0.877 176 L CB -0.719 41.297 42.059 -0.072 0.000 1.009 176 L HN -0.040 nan 8.230 nan 0.000 0.447 177 E N -0.560 119.505 120.200 -0.225 0.000 2.427 177 E HA -0.140 4.208 4.350 -0.003 0.000 0.196 177 E C 2.174 178.736 176.600 -0.063 0.000 1.028 177 E CA 0.336 56.622 56.400 -0.190 0.000 0.864 177 E CB 0.262 29.833 29.700 -0.215 0.000 0.813 177 E HN 0.290 nan 8.360 nan 0.000 0.514 178 V N 1.021 120.903 119.914 -0.054 0.000 2.343 178 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 178 V C 2.155 178.259 176.094 0.018 0.000 1.051 178 V CA 2.067 64.355 62.300 -0.020 0.000 1.036 178 V CB -0.299 31.507 31.823 -0.029 0.000 0.654 178 V HN 0.327 nan 8.190 nan 0.000 0.451 179 A N -0.101 122.739 122.820 0.034 0.000 1.873 179 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 179 A C 2.449 180.119 177.584 0.143 0.000 1.193 179 A CA 2.777 54.880 52.037 0.108 0.000 0.629 179 A CB -1.099 17.973 19.000 0.119 0.000 0.826 179 A HN 0.664 nan 8.150 nan 0.000 0.447 180 S N -0.118 115.673 115.700 0.151 0.000 2.399 180 S HA -0.151 4.317 4.470 -0.003 0.000 0.231 180 S C 1.876 176.547 174.600 0.118 0.000 1.022 180 S CA 1.560 59.828 58.200 0.113 0.000 0.983 180 S CB -0.226 63.078 63.200 0.175 0.000 0.803 180 S HN 0.618 nan 8.310 nan 0.000 0.480 181 K N 1.417 121.869 120.400 0.086 0.000 2.031 181 K HA 0.085 4.403 4.320 -0.003 0.000 0.205 181 K C 2.543 179.172 176.600 0.050 0.000 1.049 181 K CA 1.071 57.401 56.287 0.071 0.000 0.939 181 K CB -0.365 32.158 32.500 0.038 0.000 0.717 181 K HN 0.342 nan 8.250 nan 0.000 0.438 182 A N 1.159 123.998 122.820 0.032 0.000 1.877 182 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 182 A C 1.991 179.563 177.584 -0.020 0.000 1.186 182 A CA 1.272 53.303 52.037 -0.010 0.000 0.620 182 A CB -0.820 18.171 19.000 -0.014 0.000 0.822 182 A HN 0.392 nan 8.150 nan 0.000 0.443 183 F N 1.674 121.554 119.950 -0.117 0.000 2.115 183 F HA -0.258 4.268 4.527 -0.003 0.000 0.300 183 F C 2.449 178.251 175.800 0.004 0.000 1.092 183 F CA 2.146 60.086 58.000 -0.100 0.000 1.245 183 F CB -0.330 38.368 39.000 -0.503 0.000 0.995 183 F HN 0.208 nan 8.300 nan 0.000 0.481 184 S N -0.130 115.579 115.700 0.015 0.000 2.371 184 S HA -0.166 4.302 4.470 -0.003 0.000 0.224 184 S C 2.167 176.713 174.600 -0.090 0.000 1.029 184 S CA 1.223 59.408 58.200 -0.024 0.000 0.978 184 S CB -0.637 62.651 63.200 0.147 0.000 0.833 184 S HN 0.596 nan 8.310 nan 0.000 0.466 185 S N 2.386 118.041 115.700 -0.075 0.000 2.382 185 S HA 0.002 4.470 4.470 -0.003 0.000 0.228 185 S C 1.812 176.311 174.600 -0.169 0.000 1.027 185 S CA 0.867 59.013 58.200 -0.090 0.000 0.991 185 S CB -0.660 62.494 63.200 -0.076 0.000 0.823 185 S HN 0.341 nan 8.310 nan 0.000 0.469 186 L N 1.045 122.118 121.223 -0.250 0.000 2.023 186 L HA -0.029 4.310 4.340 -0.003 0.000 0.205 186 L C 3.080 179.761 176.870 -0.315 0.000 1.073 186 L CA 1.420 56.047 54.840 -0.355 0.000 0.745 186 L CB -0.664 41.097 42.059 -0.497 0.000 0.900 186 L HN 0.386 nan 8.230 nan 0.000 0.435 187 S N -0.557 114.959 115.700 -0.307 0.000 2.355 187 S HA -0.164 4.304 4.470 -0.003 0.000 0.222 187 S C 1.549 176.139 174.600 -0.017 0.000 1.031 187 S CA 1.569 59.635 58.200 -0.223 0.000 0.993 187 S CB -0.116 62.748 63.200 -0.560 0.000 0.859 187 S HN 0.391 nan 8.310 nan 0.000 0.453 188 D N -0.163 120.250 120.400 0.023 0.000 2.305 188 D HA 0.206 4.844 4.640 -0.003 0.000 0.206 188 D C 1.674 178.033 176.300 0.099 0.000 0.974 188 D CA 0.560 54.669 54.000 0.182 0.000 0.871 188 D CB 0.187 41.100 40.800 0.188 0.000 0.947 188 D HN 0.350 nan 8.370 nan 0.000 0.516 189 S N -0.320 115.370 115.700 -0.016 0.000 3.039 189 S HA 0.108 4.576 4.470 -0.003 0.000 0.251 189 S C 1.566 176.117 174.600 -0.082 0.000 1.064 189 S CA -0.218 57.972 58.200 -0.017 0.000 0.822 189 S CB 0.903 64.091 63.200 -0.019 0.000 0.802 189 S HN 0.106 nan 8.310 nan 0.000 0.519 190 E N 0.894 120.992 120.200 -0.169 0.000 2.201 190 E HA 0.231 4.579 4.350 -0.003 0.000 0.193 190 E C 0.006 176.438 176.600 -0.280 0.000 0.957 190 E CA 0.152 56.433 56.400 -0.198 0.000 0.858 190 E CB 0.185 29.762 29.700 -0.205 0.000 0.816 190 E HN 0.387 nan 8.360 nan 0.000 0.475 191 I N 4.301 124.624 120.570 -0.412 0.000 2.683 191 I HA 0.023 4.191 4.170 -0.003 0.000 0.286 191 I C -2.177 173.690 176.117 -0.418 0.000 1.175 191 I CA -1.728 59.287 61.300 -0.475 0.000 1.429 191 I CB 0.040 37.681 38.000 -0.598 0.000 1.371 191 I HN -0.170 nan 8.210 nan 0.000 0.569 192 P HA 0.221 nan 4.420 nan 0.000 0.279 192 P C -0.715 176.432 177.300 -0.254 0.000 1.239 192 P CA -0.186 62.808 63.100 -0.176 0.000 0.789 192 P CB 0.431 32.096 31.700 -0.059 0.000 0.933 193 F N 0.772 120.673 119.950 -0.083 0.000 2.378 193 F HA 0.505 5.030 4.527 -0.004 0.000 0.319 193 F C 1.700 177.482 175.800 -0.030 0.000 1.155 193 F CA 0.777 58.735 58.000 -0.069 0.000 1.157 193 F CB 0.376 39.329 39.000 -0.079 0.000 1.252 193 F HN 0.344 nan 8.300 nan 0.000 0.550 194 G N -0.074 108.847 108.800 0.201 0.000 2.890 194 G HA2 0.536 4.494 3.960 -0.003 0.000 0.189 194 G HA3 0.536 4.494 3.960 -0.003 0.000 0.189 194 G C -1.569 173.403 174.900 0.120 0.000 1.342 194 G CA -0.557 44.612 45.100 0.115 0.000 1.026 194 G HN 0.489 nan 8.290 nan 0.000 0.579 195 Q N -0.804 119.045 119.800 0.082 0.000 2.337 195 Q HA 0.602 4.940 4.340 -0.003 0.000 0.270 195 Q C -0.279 175.748 176.000 0.045 0.000 1.043 195 Q CA -0.676 55.171 55.803 0.073 0.000 0.794 195 Q CB 2.323 31.090 28.738 0.050 0.000 1.281 195 Q HN 0.755 nan 8.270 nan 0.000 0.446 196 A N 1.674 124.516 122.820 0.038 0.000 2.272 196 A HA 0.801 5.119 4.320 -0.003 0.000 0.275 196 A C -0.491 177.035 177.584 -0.095 0.000 1.096 196 A CA -0.137 51.856 52.037 -0.073 0.000 0.822 196 A CB 0.852 19.725 19.000 -0.212 0.000 1.088 196 A HN 0.638 nan 8.150 nan 0.000 0.495 197 T N 0.914 115.367 114.554 -0.169 0.000 2.916 197 T HA 0.511 4.859 4.350 -0.003 0.000 0.298 197 T C -0.958 173.599 174.700 -0.238 0.000 1.031 197 T CA -0.587 61.431 62.100 -0.136 0.000 0.993 197 T CB 1.493 70.314 68.868 -0.078 0.000 1.045 197 T HN 0.809 nan 8.240 nan 0.000 0.454 198 D N 0.695 120.961 120.400 -0.222 0.000 2.506 198 D HA 0.382 5.020 4.640 -0.003 0.000 0.272 198 D C 1.183 177.418 176.300 -0.108 0.000 1.214 198 D CA -0.720 53.150 54.000 -0.218 0.000 1.067 198 D CB 0.137 40.803 40.800 -0.224 0.000 1.117 198 D HN 0.243 nan 8.370 nan 0.000 0.578 199 S N -0.600 115.049 115.700 -0.086 0.000 2.368 199 S HA -0.134 4.335 4.470 -0.003 0.000 0.225 199 S C 1.544 176.124 174.600 -0.033 0.000 1.030 199 S CA 0.916 59.084 58.200 -0.055 0.000 0.999 199 S CB -0.288 62.887 63.200 -0.043 0.000 0.844 199 S HN 0.456 nan 8.310 nan 0.000 0.459 200 E N 0.575 120.762 120.200 -0.020 0.000 2.013 200 E HA -0.076 4.272 4.350 -0.003 0.000 0.202 200 E C 1.734 178.330 176.600 -0.006 0.000 1.018 200 E CA 1.414 57.811 56.400 -0.006 0.000 0.834 200 E CB -0.644 29.061 29.700 0.009 0.000 0.770 200 E HN 0.592 nan 8.360 nan 0.000 0.459 201 G N 0.252 109.053 108.800 0.001 0.000 3.290 201 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.220 201 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.220 201 G C -0.421 174.492 174.900 0.022 0.000 0.940 201 G CA -0.447 44.654 45.100 0.001 0.000 0.884 201 G HN 0.048 nan 8.290 nan 0.000 0.649 202 N N 2.211 120.944 118.700 0.055 0.000 2.468 202 N HA 0.387 5.125 4.740 -0.003 0.000 0.265 202 N C 0.588 176.197 175.510 0.164 0.000 1.199 202 N CA 0.796 53.894 53.050 0.080 0.000 0.928 202 N CB 1.362 39.917 38.487 0.114 0.000 1.059 202 N HN 0.561 nan 8.380 nan 0.000 0.467 203 S N 1.571 117.324 115.700 0.088 0.000 2.562 203 S HA 0.370 4.838 4.470 -0.003 0.000 0.275 203 S C -0.561 174.127 174.600 0.147 0.000 1.281 203 S CA -0.683 57.597 58.200 0.133 0.000 1.045 203 S CB 0.689 63.917 63.200 0.048 0.000 0.962 203 S HN 0.486 nan 8.310 nan 0.000 0.503 204 H N 1.832 120.855 119.070 -0.079 0.000 2.646 204 H HA 0.549 5.101 4.556 -0.007 0.000 0.328 204 H C -2.698 172.657 175.328 0.045 0.000 0.998 204 H CA -1.693 54.333 56.048 -0.037 0.000 1.225 204 H CB 1.049 30.691 29.762 -0.200 0.000 1.457 204 H HN 0.458 nan 8.280 nan 0.000 0.505 205 P HA 0.175 nan 4.420 nan 0.000 0.274 205 P C -0.392 176.989 177.300 0.135 0.000 1.237 205 P CA -0.463 62.706 63.100 0.114 0.000 0.793 205 P CB 1.165 32.895 31.700 0.050 0.000 0.977 206 L N 0.814 122.075 121.223 0.062 0.000 2.322 206 L HA 0.748 5.086 4.340 -0.003 0.000 0.269 206 L C 0.429 176.999 176.870 -0.499 0.000 1.012 206 L CA -0.275 54.543 54.840 -0.037 0.000 0.815 206 L CB 1.841 43.973 42.059 0.122 0.000 1.295 206 L HN 0.523 nan 8.230 nan 0.000 0.438 207 S N -1.917 113.394 115.700 -0.649 0.000 2.615 207 S HA 0.325 4.793 4.470 -0.003 0.000 0.269 207 S C 0.383 174.638 174.600 -0.574 0.000 1.161 207 S CA -0.742 56.810 58.200 -1.078 0.000 0.817 207 S CB 0.916 63.761 63.200 -0.592 0.000 1.131 207 S HN 0.719 nan 8.310 nan 0.000 0.467 208 H N 0.706 119.580 119.070 -0.326 0.000 2.319 208 H HA -0.028 4.526 4.556 -0.003 0.000 0.299 208 H C 2.380 177.654 175.328 -0.090 0.000 1.092 208 H CA 2.022 58.046 56.048 -0.041 0.000 1.302 208 H CB -0.153 29.664 29.762 0.091 0.000 1.373 208 H HN 0.743 nan 8.280 nan 0.000 0.497 209 A N 0.717 123.529 122.820 -0.013 0.000 1.930 209 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 209 A C 2.339 179.814 177.584 -0.182 0.000 1.175 209 A CA 0.974 52.971 52.037 -0.066 0.000 0.627 209 A CB -0.543 18.422 19.000 -0.059 0.000 0.815 209 A HN 0.288 nan 8.150 nan 0.000 0.443 210 L N -0.838 120.212 121.223 -0.289 0.000 2.056 210 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 210 L C 3.130 179.569 176.870 -0.718 0.000 1.078 210 L CA 1.031 55.528 54.840 -0.572 0.000 0.749 210 L CB -0.687 41.048 42.059 -0.540 0.000 0.901 210 L HN 0.448 nan 8.230 nan 0.000 0.433 211 A N -0.149 122.483 122.820 -0.313 0.000 1.917 211 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 211 A C 2.492 180.046 177.584 -0.050 0.000 1.182 211 A CA 2.324 54.316 52.037 -0.076 0.000 0.633 211 A CB -0.632 18.429 19.000 0.101 0.000 0.819 211 A HN 0.433 nan 8.150 nan 0.000 0.448 212 S N -0.669 114.988 115.700 -0.071 0.000 2.383 212 S HA -0.105 4.363 4.470 -0.003 0.000 0.227 212 S C 1.822 176.380 174.600 -0.070 0.000 1.026 212 S CA 1.296 59.467 58.200 -0.049 0.000 0.981 212 S CB -0.397 62.774 63.200 -0.049 0.000 0.818 212 S HN 0.484 nan 8.310 nan 0.000 0.472 213 L N 1.018 122.144 121.223 -0.161 0.000 2.027 213 L HA -0.056 4.282 4.340 -0.003 0.000 0.206 213 L C 1.934 178.815 176.870 0.019 0.000 1.074 213 L CA 1.813 56.580 54.840 -0.121 0.000 0.745 213 L CB -0.890 41.041 42.059 -0.214 0.000 0.898 213 L HN 0.223 nan 8.230 nan 0.000 0.433 214 Y N -0.728 119.585 120.300 0.023 0.000 2.274 214 Y HA -0.190 4.361 4.550 0.002 0.000 0.290 214 Y C 2.519 178.446 175.900 0.045 0.000 1.145 214 Y CA 0.965 59.074 58.100 0.016 0.000 1.203 214 Y CB -1.270 37.189 38.460 -0.003 0.000 0.984 214 Y HN 0.212 nan 8.280 nan 0.000 0.533 215 M N -0.561 119.161 119.600 0.204 0.000 2.195 215 M HA -0.302 4.176 4.480 -0.003 0.000 0.260 215 M C 1.478 177.895 176.300 0.195 0.000 1.066 215 M CA 1.811 57.235 55.300 0.207 0.000 1.089 215 M CB -0.456 32.255 32.600 0.187 0.000 1.377 215 M HN 0.259 nan 8.290 nan 0.000 0.411 216 Q N -0.438 119.450 119.800 0.147 0.000 2.280 216 Q HA 0.151 4.489 4.340 -0.003 0.000 0.201 216 Q C 0.479 176.546 176.000 0.113 0.000 0.890 216 Q CA -0.361 55.522 55.803 0.133 0.000 0.947 216 Q CB 0.610 29.402 28.738 0.090 0.000 1.081 216 Q HN 0.287 nan 8.270 nan 0.000 0.502 217 S N -1.278 114.493 115.700 0.118 0.000 2.596 217 S HA 0.036 4.504 4.470 -0.003 0.000 0.260 217 S C 1.085 175.718 174.600 0.056 0.000 1.336 217 S CA 0.067 58.318 58.200 0.086 0.000 0.993 217 S CB 1.098 64.338 63.200 0.066 0.000 0.923 217 S HN 0.189 nan 8.310 nan 0.000 0.567 218 T N 0.696 115.271 114.554 0.036 0.000 3.037 218 T HA 0.141 4.489 4.350 -0.003 0.000 0.251 218 T C -0.102 174.601 174.700 0.005 0.000 1.079 218 T CA 0.034 62.150 62.100 0.026 0.000 1.067 218 T CB -0.183 68.702 68.868 0.028 0.000 0.948 218 T HN 0.603 nan 8.240 nan 0.000 0.496 219 D N 1.390 121.780 120.400 -0.018 0.000 2.396 219 D HA 0.184 4.822 4.640 -0.003 0.000 0.225 219 D C 1.171 177.438 176.300 -0.055 0.000 1.121 219 D CA -0.309 53.663 54.000 -0.047 0.000 0.853 219 D CB 0.755 41.504 40.800 -0.086 0.000 1.043 219 D HN 0.067 nan 8.370 nan 0.000 0.500 220 R N 2.734 123.214 120.500 -0.033 0.000 2.139 220 R HA -0.213 4.126 4.340 -0.003 0.000 0.243 220 R C 1.336 177.587 176.300 -0.082 0.000 1.145 220 R CA 1.409 57.496 56.100 -0.021 0.000 0.976 220 R CB 0.272 30.576 30.300 0.007 0.000 0.866 220 R HN 0.378 nan 8.270 nan 0.000 0.449 221 E N 0.232 120.366 120.200 -0.109 0.000 2.107 221 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 221 E C 1.709 178.183 176.600 -0.210 0.000 0.982 221 E CA 0.682 56.991 56.400 -0.153 0.000 0.809 221 E CB -0.169 29.457 29.700 -0.123 0.000 0.756 221 E HN 0.203 nan 8.360 nan 0.000 0.459 222 L N 0.842 121.927 121.223 -0.231 0.000 2.017 222 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 222 L C 2.159 178.899 176.870 -0.217 0.000 1.073 222 L CA 1.770 56.416 54.840 -0.324 0.000 0.745 222 L CB -0.400 41.408 42.059 -0.418 0.000 0.894 222 L HN 0.053 nan 8.230 nan 0.000 0.432 223 R N -0.549 119.875 120.500 -0.126 0.000 2.091 223 R HA -0.210 4.128 4.340 -0.003 0.000 0.238 223 R C 2.337 178.517 176.300 -0.201 0.000 1.136 223 R CA 1.724 57.802 56.100 -0.036 0.000 0.959 223 R CB -0.432 29.902 30.300 0.057 0.000 0.856 223 R HN 0.389 nan 8.270 nan 0.000 0.437 224 K N 0.657 120.771 120.400 -0.477 0.000 2.025 224 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 224 K C 2.007 178.328 176.600 -0.466 0.000 1.049 224 K CA 1.911 57.591 56.287 -1.012 0.000 0.933 224 K CB -0.035 31.904 32.500 -0.936 0.000 0.714 224 K HN 0.247 nan 8.250 nan 0.000 0.438 225 T N -1.527 112.862 114.554 -0.275 0.000 2.995 225 T HA -0.050 4.298 4.350 -0.003 0.000 0.269 225 T C 2.075 176.731 174.700 -0.072 0.000 1.091 225 T CA 1.294 63.302 62.100 -0.155 0.000 1.128 225 T CB -0.042 68.745 68.868 -0.136 0.000 0.891 225 T HN 0.139 nan 8.240 nan 0.000 0.492 226 S N 0.396 116.070 115.700 -0.044 0.000 2.335 226 S HA -0.108 4.360 4.470 -0.003 0.000 0.217 226 S C 1.795 176.469 174.600 0.125 0.000 1.032 226 S CA 0.891 59.145 58.200 0.090 0.000 0.985 226 S CB -0.779 62.535 63.200 0.190 0.000 0.896 226 S HN 0.612 nan 8.310 nan 0.000 0.445 227 Y N 2.103 122.403 120.300 -0.000 0.000 2.081 227 Y HA -0.147 4.401 4.550 -0.004 0.000 0.280 227 Y C 1.972 177.887 175.900 0.025 0.000 1.163 227 Y CA 2.058 60.182 58.100 0.040 0.000 1.135 227 Y CB -0.544 37.968 38.460 0.087 0.000 0.970 227 Y HN 0.272 nan 8.280 nan 0.000 0.498 228 L N -0.341 120.865 121.223 -0.027 0.000 2.083 228 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 228 L C 2.775 179.587 176.870 -0.097 0.000 1.083 228 L CA 1.101 55.882 54.840 -0.099 0.000 0.752 228 L CB -0.966 41.079 42.059 -0.024 0.000 0.899 228 L HN 0.385 nan 8.230 nan 0.000 0.433 229 A N -0.866 121.932 122.820 -0.038 0.000 1.930 229 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 229 A C 2.249 179.844 177.584 0.019 0.000 1.175 229 A CA 0.989 53.029 52.037 0.004 0.000 0.627 229 A CB -0.295 18.733 19.000 0.046 0.000 0.815 229 A HN 0.334 nan 8.150 nan 0.000 0.443 230 Q N -0.292 119.522 119.800 0.023 0.000 2.096 230 Q HA -0.189 4.149 4.340 -0.003 0.000 0.204 230 Q C 2.383 178.399 176.000 0.026 0.000 0.982 230 Q CA 1.728 57.577 55.803 0.076 0.000 0.850 230 Q CB -1.131 27.657 28.738 0.084 0.000 0.901 230 Q HN 0.735 nan 8.270 nan 0.000 0.422 231 C N 0.669 119.868 119.300 -0.169 0.000 2.429 231 C HA -0.116 4.342 4.460 -0.003 0.000 0.277 231 C C 2.553 177.534 174.990 -0.015 0.000 1.262 231 C CA 0.604 59.522 59.018 -0.166 0.000 1.733 231 C CB -0.782 26.776 27.740 -0.303 0.000 2.010 231 C HN 0.572 nan 8.230 nan 0.000 0.483 232 E N 0.212 120.403 120.200 -0.015 0.000 2.110 232 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 232 E C 2.356 178.988 176.600 0.053 0.000 0.988 232 E CA 0.850 57.274 56.400 0.039 0.000 0.804 232 E CB -0.190 29.519 29.700 0.015 0.000 0.745 232 E HN 0.510 nan 8.360 nan 0.000 0.458 233 R N -0.202 120.304 120.500 0.010 0.000 2.096 233 R HA -0.211 4.127 4.340 -0.003 0.000 0.240 233 R C 1.842 178.074 176.300 -0.114 0.000 1.139 233 R CA 1.728 57.767 56.100 -0.102 0.000 0.952 233 R CB -0.177 29.971 30.300 -0.252 0.000 0.854 233 R HN 0.244 nan 8.270 nan 0.000 0.436 234 Y N -1.593 118.690 120.300 -0.028 0.000 2.286 234 Y HA -0.130 4.418 4.550 -0.004 0.000 0.293 234 Y C 2.352 178.264 175.900 0.019 0.000 1.124 234 Y CA 1.543 59.621 58.100 -0.036 0.000 1.178 234 Y CB -0.432 37.832 38.460 -0.326 0.000 1.010 234 Y HN 0.319 nan 8.280 nan 0.000 0.536 235 H N 0.279 119.366 119.070 0.030 0.000 2.352 235 H HA -0.175 4.379 4.556 -0.003 0.000 0.299 235 H C 2.177 177.487 175.328 -0.030 0.000 1.097 235 H CA 1.950 57.985 56.048 -0.023 0.000 1.311 235 H CB -0.262 29.478 29.762 -0.037 0.000 1.377 235 H HN 0.235 nan 8.280 nan 0.000 0.504 236 S N -1.304 114.315 115.700 -0.135 0.000 2.507 236 S HA -0.132 4.337 4.470 -0.003 0.000 0.235 236 S C 0.771 175.048 174.600 -0.539 0.000 0.988 236 S CA 0.727 58.724 58.200 -0.339 0.000 0.944 236 S CB -0.340 62.700 63.200 -0.267 0.000 0.762 236 S HN 0.519 nan 8.310 nan 0.000 0.526 237 Y N 2.048 122.319 120.300 -0.048 0.000 2.720 237 Y HA 0.373 4.920 4.550 -0.004 0.000 0.268 237 Y C 1.882 177.827 175.900 0.075 0.000 1.142 237 Y CA -1.143 56.928 58.100 -0.048 0.000 1.193 237 Y CB 0.014 38.348 38.460 -0.210 0.000 1.176 237 Y HN 0.262 nan 8.280 nan 0.000 0.542 238 R N -1.095 119.428 120.500 0.039 0.000 2.105 238 R HA -0.193 4.145 4.340 -0.003 0.000 0.239 238 R C 0.686 177.031 176.300 0.075 0.000 1.135 238 R CA 2.256 58.381 56.100 0.042 0.000 0.967 238 R CB -0.756 29.445 30.300 -0.166 0.000 0.861 238 R HN 0.413 nan 8.270 nan 0.000 0.442 239 H N 0.366 119.530 119.070 0.156 0.000 2.389 239 H HA 0.028 4.582 4.556 -0.003 0.000 0.299 239 H C 1.891 177.312 175.328 0.154 0.000 1.081 239 H CA 1.916 58.053 56.048 0.148 0.000 1.345 239 H CB -0.017 29.782 29.762 0.062 0.000 1.393 239 H HN 0.211 nan 8.280 nan 0.000 0.520 240 T N 0.322 114.997 114.554 0.202 0.000 2.812 240 T HA -0.089 4.259 4.350 -0.003 0.000 0.264 240 T C 1.423 176.186 174.700 0.105 0.000 1.042 240 T CA 0.928 63.073 62.100 0.074 0.000 1.140 240 T CB -0.284 68.548 68.868 -0.060 0.000 0.870 240 T HN 0.140 nan 8.240 nan 0.000 0.445 241 F N 1.858 121.960 119.950 0.253 0.000 2.171 241 F HA 0.048 4.573 4.527 -0.003 0.000 0.300 241 F C 2.592 178.662 175.800 0.449 0.000 1.090 241 F CA 0.545 58.752 58.000 0.344 0.000 1.293 241 F CB -0.983 38.178 39.000 0.267 0.000 1.013 241 F HN 0.126 nan 8.300 nan 0.000 0.486 242 A N 0.284 123.496 122.820 0.652 0.000 1.877 242 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 242 A C 2.221 179.938 177.584 0.222 0.000 1.186 242 A CA 1.935 54.220 52.037 0.413 0.000 0.620 242 A CB -0.848 18.339 19.000 0.312 0.000 0.822 242 A HN 0.333 nan 8.150 nan 0.000 0.443 243 N N 0.182 119.003 118.700 0.201 0.000 2.069 243 N HA -0.130 4.608 4.740 -0.003 0.000 0.191 243 N C 1.674 177.246 175.510 0.102 0.000 1.031 243 N CA 1.565 54.683 53.050 0.113 0.000 0.852 243 N CB -0.531 38.011 38.487 0.092 0.000 1.018 243 N HN 0.520 nan 8.380 nan 0.000 0.423 244 L N 0.030 121.362 121.223 0.182 0.000 2.093 244 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 244 L C 2.226 179.196 176.870 0.166 0.000 1.085 244 L CA 0.485 55.458 54.840 0.222 0.000 0.755 244 L CB -0.271 41.996 42.059 0.347 0.000 0.904 244 L HN 0.132 nan 8.230 nan 0.000 0.435 245 L N 0.248 121.534 121.223 0.106 0.000 2.044 245 L HA -0.153 4.185 4.340 -0.003 0.000 0.205 245 L C 2.136 178.844 176.870 -0.270 0.000 1.075 245 L CA 1.691 56.379 54.840 -0.252 0.000 0.747 245 L CB -0.738 41.232 42.059 -0.148 0.000 0.903 245 L HN 0.214 nan 8.230 nan 0.000 0.435 246 N N -0.400 118.215 118.700 -0.141 0.000 2.060 246 N HA -0.207 4.531 4.740 -0.003 0.000 0.195 246 N C 1.868 177.285 175.510 -0.156 0.000 1.028 246 N CA 1.971 54.932 53.050 -0.149 0.000 0.861 246 N CB -0.634 37.805 38.487 -0.080 0.000 1.029 246 N HN 0.469 nan 8.380 nan 0.000 0.428 247 G N 0.090 108.823 108.800 -0.111 0.000 2.459 247 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.217 247 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.217 247 G C 1.602 176.401 174.900 -0.168 0.000 1.183 247 G CA 1.279 46.315 45.100 -0.107 0.000 0.776 247 G HN 0.361 nan 8.290 nan 0.000 0.552 248 K N 0.355 120.615 120.400 -0.233 0.000 2.001 248 K HA -0.089 4.229 4.320 -0.003 0.000 0.214 248 K C 2.409 178.708 176.600 -0.501 0.000 1.050 248 K CA 1.188 57.258 56.287 -0.362 0.000 0.934 248 K CB -0.486 31.704 32.500 -0.517 0.000 0.718 248 K HN 0.216 nan 8.250 nan 0.000 0.443 249 I N 1.231 121.522 120.570 -0.466 0.000 2.264 249 I HA -0.245 3.923 4.170 -0.003 0.000 0.248 249 I C 2.164 178.165 176.117 -0.193 0.000 1.111 249 I CA 1.423 62.471 61.300 -0.418 0.000 1.382 249 I CB -1.310 36.391 38.000 -0.498 0.000 1.060 249 I HN 0.350 nan 8.210 nan 0.000 0.418 250 Q N 0.442 120.147 119.800 -0.158 0.000 2.224 250 Q HA -0.037 4.301 4.340 -0.003 0.000 0.203 250 Q C 2.414 178.418 176.000 0.008 0.000 0.970 250 Q CA 1.486 57.255 55.803 -0.057 0.000 0.865 250 Q CB -0.361 28.332 28.738 -0.075 0.000 0.922 250 Q HN 0.548 nan 8.270 nan 0.000 0.445 251 A N 0.271 123.057 122.820 -0.057 0.000 1.883 251 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 251 A C 1.763 179.530 177.584 0.305 0.000 1.186 251 A CA 1.734 53.799 52.037 0.046 0.000 0.624 251 A CB -0.972 18.021 19.000 -0.011 0.000 0.822 251 A HN 0.526 nan 8.150 nan 0.000 0.444 252 H N -1.147 118.102 119.070 0.298 0.000 2.353 252 H HA -0.086 4.468 4.556 -0.003 0.000 0.300 252 H C 2.069 177.575 175.328 0.297 0.000 1.090 252 H CA 1.005 57.269 56.048 0.360 0.000 1.327 252 H CB -0.052 29.947 29.762 0.395 0.000 1.383 252 H HN 0.298 nan 8.280 nan 0.000 0.508 253 V N 1.039 121.159 119.914 0.343 0.000 2.407 253 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 253 V C 2.126 178.348 176.094 0.212 0.000 1.055 253 V CA 1.822 64.261 62.300 0.230 0.000 1.049 253 V CB -0.666 31.245 31.823 0.147 0.000 0.662 253 V HN 0.361 nan 8.190 nan 0.000 0.455 254 F N 0.387 120.374 119.950 0.061 0.000 2.075 254 F HA -0.220 4.305 4.527 -0.003 0.000 0.297 254 F C 2.262 178.090 175.800 0.046 0.000 1.113 254 F CA 1.765 59.757 58.000 -0.014 0.000 1.218 254 F CB -0.584 38.328 39.000 -0.147 0.000 0.984 254 F HN 0.156 nan 8.300 nan 0.000 0.472 255 Y N 0.663 120.924 120.300 -0.064 0.000 2.200 255 Y HA -0.061 4.487 4.550 -0.003 0.000 0.290 255 Y C 2.677 178.541 175.900 -0.061 0.000 1.137 255 Y CA 1.193 59.188 58.100 -0.175 0.000 1.163 255 Y CB -1.374 37.152 38.460 0.110 0.000 0.988 255 Y HN 0.217 nan 8.280 nan 0.000 0.518 256 A N 0.793 123.740 122.820 0.212 0.000 1.858 256 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 256 A C 2.234 179.909 177.584 0.152 0.000 1.190 256 A CA 2.168 54.324 52.037 0.199 0.000 0.617 256 A CB -0.685 18.397 19.000 0.137 0.000 0.827 256 A HN 0.526 nan 8.150 nan 0.000 0.443 257 K N -1.194 119.247 120.400 0.069 0.000 2.296 257 K HA -0.031 4.287 4.320 -0.003 0.000 0.200 257 K C 0.686 177.272 176.600 -0.022 0.000 1.048 257 K CA 1.354 57.662 56.287 0.034 0.000 0.966 257 K CB -0.203 32.319 32.500 0.037 0.000 0.754 257 K HN 0.287 nan 8.250 nan 0.000 0.466 258 N N 1.114 119.760 118.700 -0.091 0.000 2.412 258 N HA 0.018 4.756 4.740 -0.003 0.000 0.184 258 N C 0.358 175.821 175.510 -0.078 0.000 1.101 258 N CA 0.565 53.541 53.050 -0.124 0.000 0.881 258 N CB 0.523 38.846 38.487 -0.275 0.000 0.969 258 N HN 0.294 nan 8.380 nan 0.000 0.459 259 K N 0.477 120.854 120.400 -0.038 0.000 2.399 259 K HA 0.281 4.599 4.320 -0.003 0.000 0.204 259 K C -0.192 176.284 176.600 -0.208 0.000 1.023 259 K CA -0.148 56.092 56.287 -0.079 0.000 1.127 259 K CB 0.837 33.343 32.500 0.009 0.000 0.856 259 K HN -0.016 nan 8.250 nan 0.000 0.514 260 R N -0.320 120.106 120.500 -0.124 0.000 3.762 260 R HA -0.156 4.182 4.340 -0.003 0.000 0.328 260 R C -1.030 175.208 176.300 -0.103 0.000 1.164 260 R CA 0.535 56.571 56.100 -0.106 0.000 0.861 260 R CB -2.239 27.968 30.300 -0.155 0.000 1.408 260 R HN 0.145 nan 8.270 nan 0.000 0.502 261 Y N 0.026 120.330 120.300 0.008 0.000 2.335 261 Y HA 0.261 4.809 4.550 -0.003 0.000 0.323 261 Y C 1.700 177.577 175.900 -0.038 0.000 1.224 261 Y CA -0.931 57.121 58.100 -0.079 0.000 1.241 261 Y CB 0.490 38.822 38.460 -0.214 0.000 1.235 261 Y HN -0.096 nan 8.280 nan 0.000 0.492 262 N N 0.448 119.230 118.700 0.137 0.000 2.398 262 N HA 0.030 4.768 4.740 -0.003 0.000 0.188 262 N C -0.687 174.852 175.510 0.047 0.000 1.122 262 N CA 0.463 53.558 53.050 0.075 0.000 0.866 262 N CB 0.199 38.722 38.487 0.061 0.000 0.970 262 N HN 0.639 nan 8.380 nan 0.000 0.462 263 S N -2.562 113.151 115.700 0.023 0.000 2.688 263 S HA 0.150 4.618 4.470 -0.003 0.000 0.269 263 S C 0.526 175.060 174.600 -0.111 0.000 1.060 263 S CA -0.801 57.378 58.200 -0.035 0.000 0.844 263 S CB 0.223 63.376 63.200 -0.079 0.000 1.095 263 S HN 0.058 nan 8.310 nan 0.000 0.466 264 C N 0.690 119.918 119.300 -0.119 0.000 2.457 264 C HA 0.090 4.549 4.460 -0.003 0.000 0.278 264 C C 2.585 177.281 174.990 -0.490 0.000 1.309 264 C CA 0.784 59.707 59.018 -0.158 0.000 1.735 264 C CB -1.593 26.188 27.740 0.068 0.000 1.992 264 C HN 0.786 nan 8.230 nan 0.000 0.493 265 L N 1.380 122.129 121.223 -0.790 0.000 2.013 265 L HA -0.251 4.088 4.340 -0.003 0.000 0.212 265 L C 2.572 179.004 176.870 -0.730 0.000 1.073 265 L CA 1.980 56.078 54.840 -1.237 0.000 0.753 265 L CB -0.818 40.617 42.059 -1.040 0.000 0.890 265 L HN 0.396 nan 8.230 nan 0.000 0.432 266 Q N -0.996 118.520 119.800 -0.473 0.000 2.119 266 Q HA -0.158 4.180 4.340 -0.003 0.000 0.201 266 Q C 2.249 177.903 176.000 -0.576 0.000 0.972 266 Q CA 1.387 56.984 55.803 -0.343 0.000 0.847 266 Q CB -0.343 28.309 28.738 -0.144 0.000 0.903 266 Q HN 0.718 nan 8.270 nan 0.000 0.433 267 A N 1.173 123.487 122.820 -0.843 0.000 1.908 267 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 267 A C 2.254 179.403 177.584 -0.726 0.000 1.181 267 A CA 1.731 52.928 52.037 -1.400 0.000 0.627 267 A CB -0.646 17.830 19.000 -0.874 0.000 0.818 267 A HN 0.397 nan 8.150 nan 0.000 0.445 268 A N -0.904 121.640 122.820 -0.460 0.000 2.016 268 A HA 0.218 4.536 4.320 -0.003 0.000 0.217 268 A C 1.943 179.462 177.584 -0.108 0.000 1.162 268 A CA 1.025 52.930 52.037 -0.220 0.000 0.662 268 A CB -0.324 18.599 19.000 -0.129 0.000 0.812 268 A HN 0.437 nan 8.150 nan 0.000 0.450 269 L N -2.024 119.087 121.223 -0.186 0.000 2.558 269 L HA 0.017 4.356 4.340 -0.003 0.000 0.225 269 L C 2.215 179.078 176.870 -0.012 0.000 1.128 269 L CA 0.416 55.214 54.840 -0.070 0.000 0.868 269 L CB -0.357 41.608 42.059 -0.158 0.000 1.006 269 L HN 0.540 nan 8.230 nan 0.000 0.454 270 Y N 0.541 120.751 120.300 -0.149 0.000 2.184 270 Y HA -0.296 4.252 4.550 -0.003 0.000 0.290 270 Y C 2.843 178.751 175.900 0.014 0.000 1.129 270 Y CA 1.943 60.000 58.100 -0.073 0.000 1.144 270 Y CB -0.226 38.204 38.460 -0.049 0.000 0.995 270 Y HN 0.205 nan 8.280 nan 0.000 0.513 271 H N 0.250 119.330 119.070 0.018 0.000 2.292 271 H HA -0.236 4.318 4.556 -0.003 0.000 0.292 271 H C 1.363 176.678 175.328 -0.021 0.000 1.100 271 H CA 2.579 58.626 56.048 -0.002 0.000 1.238 271 H CB -0.740 29.046 29.762 0.041 0.000 1.355 271 H HN 0.477 nan 8.280 nan 0.000 0.484 272 N N -0.132 118.488 118.700 -0.133 0.000 2.398 272 N HA -0.065 4.673 4.740 -0.003 0.000 0.188 272 N C -0.209 175.149 175.510 -0.254 0.000 1.122 272 N CA 0.389 53.345 53.050 -0.157 0.000 0.866 272 N CB 0.156 38.586 38.487 -0.095 0.000 0.970 272 N HN 0.358 nan 8.380 nan 0.000 0.462 273 N N 1.181 119.634 118.700 -0.412 0.000 2.738 273 N HA -0.163 4.575 4.740 -0.003 0.000 0.249 273 N C -1.282 174.019 175.510 -0.348 0.000 1.047 273 N CA 0.500 53.198 53.050 -0.586 0.000 0.707 273 N CB -1.078 36.662 38.487 -1.245 0.000 0.937 273 N HN 0.215 nan 8.380 nan 0.000 0.545 274 I N 0.684 121.138 120.570 -0.193 0.000 2.331 274 I HA 0.345 4.513 4.170 -0.003 0.000 0.292 274 I C -1.770 174.298 176.117 -0.081 0.000 0.998 274 I CA -1.742 59.493 61.300 -0.109 0.000 1.267 274 I CB 0.978 38.978 38.000 0.000 0.000 1.386 274 I HN 0.001 nan 8.210 nan 0.000 0.476 275 P HA 0.096 nan 4.420 nan 0.000 0.271 275 P C 1.150 178.422 177.300 -0.047 0.000 1.216 275 P CA -0.171 62.899 63.100 -0.049 0.000 0.771 275 P CB 0.534 32.211 31.700 -0.039 0.000 0.864 276 T N -1.318 113.198 114.554 -0.064 0.000 2.849 276 T HA -0.196 4.152 4.350 -0.003 0.000 0.270 276 T C 1.526 176.200 174.700 -0.043 0.000 1.066 276 T CA 1.980 64.025 62.100 -0.092 0.000 1.130 276 T CB -1.451 67.356 68.868 -0.100 0.000 0.864 276 T HN 0.500 nan 8.240 nan 0.000 0.481 277 T N -0.240 114.297 114.554 -0.028 0.000 2.915 277 T HA -0.002 4.346 4.350 -0.003 0.000 0.269 277 T C 1.917 176.611 174.700 -0.010 0.000 1.071 277 T CA 0.942 63.029 62.100 -0.021 0.000 1.132 277 T CB -0.867 67.990 68.868 -0.019 0.000 0.878 277 T HN 0.300 nan 8.240 nan 0.000 0.479 278 V N 0.227 120.146 119.914 0.008 0.000 2.358 278 V HA -0.067 4.051 4.120 -0.003 0.000 0.246 278 V C 2.215 178.331 176.094 0.036 0.000 1.047 278 V CA 1.655 63.973 62.300 0.029 0.000 1.035 278 V CB -0.926 30.937 31.823 0.066 0.000 0.658 278 V HN 0.558 nan 8.190 nan 0.000 0.452 279 Y N 1.071 121.290 120.300 -0.135 0.000 2.114 279 Y HA -0.279 4.269 4.550 -0.003 0.000 0.284 279 Y C 2.820 178.602 175.900 -0.196 0.000 1.143 279 Y CA 2.395 60.359 58.100 -0.226 0.000 1.135 279 Y CB -0.371 37.843 38.460 -0.410 0.000 0.980 279 Y HN 0.157 nan 8.280 nan 0.000 0.499 280 T N 0.836 115.425 114.554 0.058 0.000 2.720 280 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 280 T C 1.494 176.141 174.700 -0.088 0.000 1.037 280 T CA 1.710 63.760 62.100 -0.085 0.000 1.144 280 T CB -0.282 68.513 68.868 -0.120 0.000 0.864 280 T HN 0.405 nan 8.240 nan 0.000 0.444 281 N N 0.885 119.549 118.700 -0.059 0.000 2.354 281 N HA 0.046 4.784 4.740 -0.003 0.000 0.179 281 N C 1.703 177.176 175.510 -0.061 0.000 1.021 281 N CA 0.318 53.337 53.050 -0.052 0.000 0.887 281 N CB -0.413 38.051 38.487 -0.038 0.000 0.974 281 N HN 0.273 nan 8.380 nan 0.000 0.437 282 L N 1.358 122.533 121.223 -0.081 0.000 2.012 282 L HA -0.047 4.292 4.340 -0.003 0.000 0.210 282 L C 1.916 178.732 176.870 -0.091 0.000 1.073 282 L CA 1.391 56.171 54.840 -0.100 0.000 0.748 282 L CB -0.515 41.468 42.059 -0.127 0.000 0.891 282 L HN 0.022 nan 8.230 nan 0.000 0.431 283 I N -0.144 120.359 120.570 -0.110 0.000 2.163 283 I HA -0.303 3.865 4.170 -0.003 0.000 0.243 283 I C 2.067 178.166 176.117 -0.030 0.000 1.085 283 I CA 1.492 62.763 61.300 -0.049 0.000 1.347 283 I CB -0.620 37.345 38.000 -0.059 0.000 1.044 283 I HN 0.340 nan 8.210 nan 0.000 0.408 284 D N 0.812 121.183 120.400 -0.048 0.000 2.084 284 D HA -0.150 4.488 4.640 -0.003 0.000 0.196 284 D C 2.149 178.431 176.300 -0.031 0.000 0.985 284 D CA 1.366 55.341 54.000 -0.042 0.000 0.826 284 D CB -0.309 40.468 40.800 -0.038 0.000 0.978 284 D HN 0.211 nan 8.370 nan 0.000 0.456 285 I N 0.588 121.152 120.570 -0.010 0.000 2.226 285 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 285 I C 2.448 178.615 176.117 0.083 0.000 1.100 285 I CA 0.672 61.998 61.300 0.042 0.000 1.374 285 I CB -0.199 37.839 38.000 0.062 0.000 1.057 285 I HN -0.140 nan 8.210 nan 0.000 0.413 286 V N 0.289 120.236 119.914 0.054 0.000 2.295 286 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 286 V C 2.449 178.527 176.094 -0.026 0.000 1.049 286 V CA 1.785 64.122 62.300 0.063 0.000 1.024 286 V CB -0.667 31.143 31.823 -0.021 0.000 0.648 286 V HN 0.384 nan 8.190 nan 0.000 0.447 287 K N 0.093 120.391 120.400 -0.171 0.000 2.063 287 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 287 K C 2.090 178.553 176.600 -0.228 0.000 1.048 287 K CA 1.556 57.613 56.287 -0.383 0.000 0.928 287 K CB -0.255 32.048 32.500 -0.329 0.000 0.713 287 K HN 0.401 nan 8.250 nan 0.000 0.442 288 K N 0.578 120.903 120.400 -0.124 0.000 2.515 288 K HA -0.037 4.281 4.320 -0.003 0.000 0.196 288 K C 0.864 177.395 176.600 -0.115 0.000 1.038 288 K CA 0.626 56.854 56.287 -0.100 0.000 0.967 288 K CB 0.022 32.488 32.500 -0.057 0.000 0.780 288 K HN 0.237 nan 8.250 nan 0.000 0.483 289 N N 0.250 118.879 118.700 -0.119 0.000 2.238 289 N HA 0.007 4.745 4.740 -0.003 0.000 0.222 289 N C 0.772 176.215 175.510 -0.111 0.000 1.133 289 N CA 0.107 53.039 53.050 -0.196 0.000 0.854 289 N CB 0.824 38.992 38.487 -0.531 0.000 1.041 289 N HN 0.094 nan 8.380 nan 0.000 0.510 290 S N 1.002 116.629 115.700 -0.121 0.000 2.413 290 S HA -0.259 4.209 4.470 -0.003 0.000 0.237 290 S C 2.204 176.674 174.600 -0.217 0.000 1.044 290 S CA 1.811 59.899 58.200 -0.187 0.000 1.024 290 S CB -0.674 62.374 63.200 -0.254 0.000 0.829 290 S HN 0.454 nan 8.310 nan 0.000 0.475 291 S N 2.325 117.915 115.700 -0.184 0.000 2.420 291 S HA -0.015 4.453 4.470 -0.003 0.000 0.237 291 S C 1.726 176.207 174.600 -0.199 0.000 1.023 291 S CA 1.091 59.187 58.200 -0.173 0.000 0.991 291 S CB -0.831 62.285 63.200 -0.140 0.000 0.792 291 S HN 0.526 nan 8.310 nan 0.000 0.488 292 L N 0.390 121.479 121.223 -0.222 0.000 2.093 292 L HA 0.012 4.350 4.340 -0.003 0.000 0.208 292 L C 2.523 179.235 176.870 -0.263 0.000 1.085 292 L CA 1.158 55.896 54.840 -0.171 0.000 0.755 292 L CB -0.505 41.478 42.059 -0.126 0.000 0.904 292 L HN 0.351 nan 8.230 nan 0.000 0.435 293 I N -0.458 119.825 120.570 -0.478 0.000 2.142 293 I HA -0.316 3.852 4.170 -0.003 0.000 0.240 293 I C 2.492 178.208 176.117 -0.669 0.000 1.078 293 I CA 1.755 62.561 61.300 -0.823 0.000 1.343 293 I CB -0.582 37.029 38.000 -0.648 0.000 1.046 293 I HN 0.252 nan 8.210 nan 0.000 0.405 294 T N 0.552 114.887 114.554 -0.364 0.000 2.624 294 T HA -0.282 4.066 4.350 -0.003 0.000 0.268 294 T C 1.905 176.458 174.700 -0.245 0.000 1.041 294 T CA 1.640 63.596 62.100 -0.240 0.000 1.159 294 T CB -0.314 68.454 68.868 -0.167 0.000 0.863 294 T HN 0.276 nan 8.240 nan 0.000 0.434 295 K N -0.286 119.983 120.400 -0.217 0.000 1.991 295 K HA -0.157 4.162 4.320 -0.003 0.000 0.212 295 K C 2.229 178.734 176.600 -0.158 0.000 1.049 295 K CA 1.743 57.938 56.287 -0.153 0.000 0.932 295 K CB -0.394 32.051 32.500 -0.092 0.000 0.717 295 K HN 0.336 nan 8.250 nan 0.000 0.441 296 Y N 0.695 120.763 120.300 -0.386 0.000 2.114 296 Y HA -0.238 4.311 4.550 -0.002 0.000 0.284 296 Y C 1.879 177.616 175.900 -0.271 0.000 1.143 296 Y CA 1.403 59.271 58.100 -0.387 0.000 1.135 296 Y CB -0.471 37.536 38.460 -0.755 0.000 0.980 296 Y HN -0.019 nan 8.280 nan 0.000 0.499 297 F N 0.338 119.878 119.950 -0.684 0.000 2.216 297 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 297 F C 2.665 177.870 175.800 -0.992 0.000 1.085 297 F CA 1.330 58.766 58.000 -0.939 0.000 1.326 297 F CB -1.483 37.094 39.000 -0.705 0.000 1.027 297 F HN 0.068 nan 8.300 nan 0.000 0.497 298 S N 0.377 115.816 115.700 -0.435 0.000 2.383 298 S HA -0.126 4.342 4.470 -0.003 0.000 0.227 298 S C 2.221 176.619 174.600 -0.337 0.000 1.026 298 S CA 0.965 58.933 58.200 -0.387 0.000 0.981 298 S CB -0.603 62.452 63.200 -0.241 0.000 0.818 298 S HN 0.327 nan 8.310 nan 0.000 0.472 299 I N 1.736 122.135 120.570 -0.284 0.000 2.163 299 I HA -0.240 3.928 4.170 -0.003 0.000 0.243 299 I C 2.606 178.568 176.117 -0.258 0.000 1.085 299 I CA 1.329 62.506 61.300 -0.204 0.000 1.347 299 I CB -0.335 37.597 38.000 -0.113 0.000 1.044 299 I HN 0.246 nan 8.210 nan 0.000 0.408 300 K N 0.287 120.435 120.400 -0.420 0.000 2.032 300 K HA -0.279 4.040 4.320 -0.003 0.000 0.209 300 K C 2.165 178.586 176.600 -0.299 0.000 1.048 300 K CA 1.699 57.764 56.287 -0.369 0.000 0.927 300 K CB -0.276 31.940 32.500 -0.474 0.000 0.712 300 K HN 0.396 nan 8.250 nan 0.000 0.441 301 Q N 1.020 120.502 119.800 -0.530 0.000 2.030 301 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 301 Q C 2.092 178.010 176.000 -0.137 0.000 0.986 301 Q CA 1.539 57.172 55.803 -0.284 0.000 0.843 301 Q CB 0.047 28.561 28.738 -0.373 0.000 0.904 301 Q HN 0.218 nan 8.270 nan 0.000 0.420 302 R N -0.547 119.859 120.500 -0.156 0.000 2.096 302 R HA -0.134 4.204 4.340 -0.003 0.000 0.235 302 R C 2.529 178.790 176.300 -0.065 0.000 1.127 302 R CA 1.287 57.330 56.100 -0.095 0.000 0.968 302 R CB -0.512 29.732 30.300 -0.093 0.000 0.861 302 R HN 0.389 nan 8.270 nan 0.000 0.440 303 C N 0.227 119.483 119.300 -0.072 0.000 2.481 303 C HA 0.144 4.602 4.460 -0.003 0.000 0.275 303 C C 1.922 176.900 174.990 -0.019 0.000 1.419 303 C CA 0.221 59.215 59.018 -0.040 0.000 1.773 303 C CB -0.697 27.022 27.740 -0.036 0.000 1.862 303 C HN 0.415 nan 8.230 nan 0.000 0.530 304 L N 0.611 121.824 121.223 -0.016 0.000 2.640 304 L HA 0.227 4.565 4.340 -0.003 0.000 0.230 304 L C 0.302 177.176 176.870 0.007 0.000 1.123 304 L CA 0.111 54.957 54.840 0.009 0.000 0.900 304 L CB -0.285 41.797 42.059 0.038 0.000 1.146 304 L HN 0.282 nan 8.230 nan 0.000 0.484 305 N N 0.873 119.570 118.700 -0.006 0.000 2.738 305 N HA -0.162 4.576 4.740 -0.003 0.000 0.249 305 N C -0.851 174.661 175.510 0.003 0.000 1.047 305 N CA 0.648 53.694 53.050 -0.006 0.000 0.707 305 N CB -1.121 37.364 38.487 -0.003 0.000 0.937 305 N HN 0.050 nan 8.380 nan 0.000 0.545 306 L N 0.551 121.781 121.223 0.012 0.000 2.325 306 L HA 0.290 4.628 4.340 -0.003 0.000 0.278 306 L C 1.816 178.696 176.870 0.018 0.000 1.023 306 L CA -0.332 54.525 54.840 0.029 0.000 0.811 306 L CB 1.568 43.667 42.059 0.067 0.000 1.249 306 L HN 0.220 nan 8.230 nan 0.000 0.431 307 K N 0.267 120.678 120.400 0.018 0.000 2.366 307 K HA 0.034 4.353 4.320 -0.003 0.000 0.198 307 K C -0.382 176.219 176.600 0.002 0.000 1.044 307 K CA 0.771 57.061 56.287 0.005 0.000 0.973 307 K CB 0.193 32.696 32.500 0.006 0.000 0.767 307 K HN 0.702 nan 8.250 nan 0.000 0.475 308 D N -0.989 119.426 120.400 0.025 0.000 2.664 308 D HA 0.233 4.871 4.640 -0.003 0.000 0.292 308 D C -1.424 174.905 176.300 0.047 0.000 1.214 308 D CA -0.845 53.153 54.000 -0.002 0.000 0.932 308 D CB 0.411 41.177 40.800 -0.056 0.000 1.420 308 D HN -0.007 nan 8.370 nan 0.000 0.471 309 F N 0.689 120.463 119.950 -0.293 0.000 2.612 309 F HA 0.360 4.885 4.527 -0.004 0.000 0.332 309 F C -0.774 174.696 175.800 -0.550 0.000 1.167 309 F CA -0.351 57.434 58.000 -0.359 0.000 0.970 309 F CB 1.228 40.023 39.000 -0.341 0.000 1.234 309 F HN 0.239 nan 8.300 nan 0.000 0.453 310 H N 4.729 123.199 119.070 -0.999 0.000 2.544 310 H HA 0.225 4.780 4.556 -0.002 0.000 0.342 310 H C 0.627 175.221 175.328 -1.223 0.000 1.185 310 H CA -0.360 55.035 56.048 -1.089 0.000 1.264 310 H CB 1.413 30.204 29.762 -1.617 0.000 1.607 310 H HN 0.567 nan 8.280 nan 0.000 0.550 311 F N 0.731 120.217 119.950 -0.773 0.000 2.236 311 F HA -0.253 4.272 4.527 -0.004 0.000 0.302 311 F C 1.921 177.246 175.800 -0.793 0.000 1.073 311 F CA 1.203 58.753 58.000 -0.750 0.000 1.336 311 F CB -0.551 38.099 39.000 -0.584 0.000 1.040 311 F HN 0.559 nan 8.300 nan 0.000 0.507 312 Y N -2.447 117.498 120.300 -0.591 0.000 2.477 312 Y HA 0.209 4.758 4.550 -0.003 0.000 0.303 312 Y C 1.025 176.689 175.900 -0.393 0.000 1.202 312 Y CA -0.325 57.515 58.100 -0.432 0.000 1.282 312 Y CB -1.035 37.211 38.460 -0.357 0.000 1.071 312 Y HN -0.002 nan 8.280 nan 0.000 0.510 313 D N -0.362 119.578 120.400 -0.766 0.000 2.423 313 D HA 0.013 4.651 4.640 -0.003 0.000 0.212 313 D C 2.082 177.925 176.300 -0.762 0.000 1.060 313 D CA 0.407 53.917 54.000 -0.817 0.000 0.872 313 D CB 0.368 40.325 40.800 -1.404 0.000 1.012 313 D HN 0.341 nan 8.370 nan 0.000 0.503 314 V N 0.854 120.220 119.914 -0.912 0.000 2.439 314 V HA -0.264 3.854 4.120 -0.003 0.000 0.253 314 V C 1.371 177.087 176.094 -0.631 0.000 1.074 314 V CA 1.662 63.428 62.300 -0.891 0.000 1.076 314 V CB -0.545 30.648 31.823 -1.050 0.000 0.664 314 V HN 0.264 nan 8.190 nan 0.000 0.461 315 Y N -0.779 119.488 120.300 -0.056 0.000 2.531 315 Y HA 0.655 5.203 4.550 -0.004 0.000 0.249 315 Y C 1.180 177.107 175.900 0.046 0.000 1.168 315 Y CA -0.503 57.626 58.100 0.048 0.000 1.226 315 Y CB -0.524 37.982 38.460 0.076 0.000 1.177 315 Y HN 0.123 nan 8.280 nan 0.000 0.527 316 A N 2.304 125.174 122.820 0.084 0.000 2.531 316 A HA 0.281 4.599 4.320 -0.003 0.000 0.236 316 A C -2.327 175.316 177.584 0.098 0.000 1.062 316 A CA -0.910 51.171 52.037 0.074 0.000 0.760 316 A CB -0.309 18.702 19.000 0.019 0.000 0.995 316 A HN 0.038 nan 8.150 nan 0.000 0.501 317 P HA 0.358 nan 4.420 nan 0.000 0.281 317 P C 0.189 177.534 177.300 0.075 0.000 1.249 317 P CA -0.476 62.682 63.100 0.098 0.000 0.810 317 P CB 0.715 32.468 31.700 0.088 0.000 1.008 318 L N 0.123 121.394 121.223 0.079 0.000 2.357 318 L HA 0.172 4.510 4.340 -0.003 0.000 0.211 318 L C 1.128 178.030 176.870 0.053 0.000 1.075 318 L CA 1.339 56.215 54.840 0.059 0.000 0.830 318 L CB -0.693 41.403 42.059 0.062 0.000 0.996 318 L HN 0.523 nan 8.230 nan 0.000 0.467 319 S N -2.352 113.386 115.700 0.063 0.000 2.685 319 S HA 0.679 5.148 4.470 -0.003 0.000 0.282 319 S C -0.681 173.954 174.600 0.057 0.000 1.159 319 S CA -0.694 57.539 58.200 0.055 0.000 0.833 319 S CB 2.672 65.906 63.200 0.056 0.000 1.151 319 S HN 0.100 nan 8.310 nan 0.000 0.485 324 K N 1.204 121.613 120.400 0.015 0.000 2.234 324 K HA 0.307 4.625 4.320 -0.003 0.000 0.251 324 K C 0.338 176.873 176.600 -0.109 0.000 1.011 324 K CA -0.054 56.172 56.287 -0.102 0.000 0.889 324 K CB 0.707 33.068 32.500 -0.231 0.000 1.011 324 K HN -0.197 nan 8.250 nan 0.000 0.505 325 K N 1.574 121.837 120.400 -0.228 0.000 2.378 325 K HA 0.337 4.655 4.320 -0.003 0.000 0.252 325 K C -1.276 175.191 176.600 -0.223 0.000 0.931 325 K CA -0.638 55.587 56.287 -0.103 0.000 0.794 325 K CB 1.497 33.982 32.500 -0.025 0.000 1.181 325 K HN 0.462 nan 8.250 nan 0.000 0.425 326 Y N 0.300 120.677 120.300 0.128 0.000 2.376 326 Y HA 0.167 4.715 4.550 -0.003 0.000 0.340 326 Y C 1.085 177.146 175.900 0.270 0.000 0.965 326 Y CA -0.775 57.426 58.100 0.169 0.000 1.078 326 Y CB 1.728 40.296 38.460 0.180 0.000 1.193 326 Y HN 0.583 nan 8.280 nan 0.000 0.452 327 T N -1.169 113.578 114.554 0.322 0.000 2.802 327 T HA 0.005 4.353 4.350 -0.003 0.000 0.305 327 T C 0.953 175.815 174.700 0.270 0.000 1.053 327 T CA -0.294 61.999 62.100 0.322 0.000 1.058 327 T CB 0.531 69.520 68.868 0.201 0.000 0.988 327 T HN 0.596 nan 8.240 nan 0.000 0.539 328 F N 1.349 121.321 119.950 0.037 0.000 2.065 328 F HA -0.125 4.400 4.527 -0.003 0.000 0.298 328 F C 2.768 178.474 175.800 -0.157 0.000 1.112 328 F CA 2.191 59.995 58.000 -0.327 0.000 1.212 328 F CB -0.638 38.167 39.000 -0.325 0.000 0.975 328 F HN 0.643 nan 8.300 nan 0.000 0.476 329 Q N 0.867 120.724 119.800 0.096 0.000 2.082 329 Q HA -0.287 4.052 4.340 -0.003 0.000 0.211 329 Q C 2.077 178.052 176.000 -0.042 0.000 1.002 329 Q CA 2.505 58.321 55.803 0.021 0.000 0.868 329 Q CB -0.601 28.175 28.738 0.063 0.000 0.931 329 Q HN 0.600 nan 8.270 nan 0.000 0.414 330 E N -0.929 119.294 120.200 0.039 0.000 2.110 330 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 330 E C 1.797 178.424 176.600 0.045 0.000 0.988 330 E CA 0.905 57.366 56.400 0.102 0.000 0.804 330 E CB -0.234 29.608 29.700 0.238 0.000 0.745 330 E HN 0.473 nan 8.360 nan 0.000 0.458 331 A N 0.624 123.395 122.820 -0.081 0.000 1.858 331 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 331 A C 2.473 179.886 177.584 -0.285 0.000 1.190 331 A CA 1.436 53.325 52.037 -0.247 0.000 0.617 331 A CB -0.817 17.941 19.000 -0.403 0.000 0.827 331 A HN 0.137 nan 8.150 nan 0.000 0.443 332 V N 0.933 120.616 119.914 -0.384 0.000 2.282 332 V HA -0.302 3.816 4.120 -0.003 0.000 0.249 332 V C 2.190 178.226 176.094 -0.097 0.000 1.057 332 V CA 2.408 64.548 62.300 -0.267 0.000 1.032 332 V CB -0.973 30.682 31.823 -0.281 0.000 0.645 332 V HN 0.519 nan 8.190 nan 0.000 0.447 333 D N -0.303 120.054 120.400 -0.072 0.000 2.149 333 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 333 D C 1.940 178.272 176.300 0.053 0.000 0.990 333 D CA 1.070 55.069 54.000 -0.002 0.000 0.839 333 D CB -0.272 40.528 40.800 0.001 0.000 0.948 333 D HN 0.321 nan 8.370 nan 0.000 0.460 334 L N 0.755 121.980 121.223 0.003 0.000 2.005 334 L HA -0.124 4.215 4.340 -0.003 0.000 0.207 334 L C 2.096 178.959 176.870 -0.012 0.000 1.072 334 L CA 1.172 56.006 54.840 -0.011 0.000 0.744 334 L CB -0.569 41.427 42.059 -0.104 0.000 0.895 334 L HN -0.058 nan 8.230 nan 0.000 0.433 335 I N -1.047 119.500 120.570 -0.040 0.000 2.118 335 I HA -0.372 3.796 4.170 -0.003 0.000 0.241 335 I C 2.514 178.654 176.117 0.038 0.000 1.070 335 I CA 1.672 62.962 61.300 -0.018 0.000 1.327 335 I CB -1.485 36.494 38.000 -0.035 0.000 1.034 335 I HN 0.354 nan 8.210 nan 0.000 0.405 336 Y N 2.119 122.388 120.300 -0.052 0.000 2.114 336 Y HA -0.360 4.188 4.550 -0.003 0.000 0.282 336 Y C 2.918 178.811 175.900 -0.012 0.000 1.165 336 Y CA 2.939 61.022 58.100 -0.028 0.000 1.148 336 Y CB -0.382 38.052 38.460 -0.043 0.000 0.972 336 Y HN 0.392 nan 8.280 nan 0.000 0.504 337 T N -4.105 110.505 114.554 0.094 0.000 2.942 337 T HA -0.067 4.281 4.350 -0.003 0.000 0.265 337 T C 2.020 176.699 174.700 -0.034 0.000 1.062 337 T CA 1.126 63.235 62.100 0.016 0.000 1.139 337 T CB -0.603 68.308 68.868 0.072 0.000 0.883 337 T HN 0.234 nan 8.240 nan 0.000 0.468 338 S N 1.589 117.276 115.700 -0.022 0.000 2.402 338 S HA 0.213 4.681 4.470 -0.003 0.000 0.229 338 S C 1.673 176.239 174.600 -0.056 0.000 1.021 338 S CA 0.724 58.906 58.200 -0.030 0.000 0.974 338 S CB -0.369 62.816 63.200 -0.024 0.000 0.800 338 S HN 0.460 nan 8.310 nan 0.000 0.484 339 L N 1.848 123.026 121.223 -0.075 0.000 2.607 339 L HA 0.126 4.464 4.340 -0.003 0.000 0.228 339 L C 2.202 178.991 176.870 -0.135 0.000 1.123 339 L CA 0.210 54.990 54.840 -0.099 0.000 0.890 339 L CB -0.542 41.484 42.059 -0.055 0.000 1.103 339 L HN 0.351 nan 8.230 nan 0.000 0.468 340 S N 0.531 116.142 115.700 -0.148 0.000 2.407 340 S HA -0.126 4.342 4.470 -0.003 0.000 0.235 340 S C -0.536 173.997 174.600 -0.111 0.000 1.036 340 S CA 0.907 59.011 58.200 -0.160 0.000 1.013 340 S CB -1.658 61.450 63.200 -0.153 0.000 0.820 340 S HN 0.274 nan 8.310 nan 0.000 0.476 341 P HA 0.071 nan 4.420 nan 0.000 0.231 341 P C 0.894 178.131 177.300 -0.104 0.000 1.158 341 P CA 0.683 63.731 63.100 -0.086 0.000 0.763 341 P CB -0.221 31.431 31.700 -0.081 0.000 0.805 342 L N -2.296 118.839 121.223 -0.146 0.000 2.591 342 L HA 0.256 4.594 4.340 -0.003 0.000 0.228 342 L C 0.923 177.766 176.870 -0.046 0.000 1.133 342 L CA 0.112 54.844 54.840 -0.180 0.000 0.880 342 L CB -0.925 40.842 42.059 -0.487 0.000 1.033 342 L HN 0.078 nan 8.230 nan 0.000 0.450 343 G N -0.637 108.144 108.800 -0.030 0.000 2.712 343 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.686 343 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.686 343 G C 0.353 175.271 174.900 0.030 0.000 1.181 343 G CA -0.326 44.783 45.100 0.014 0.000 0.762 343 G HN 0.001 nan 8.290 nan 0.000 0.641 344 T N 0.776 115.338 114.554 0.013 0.000 2.685 344 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 344 T C 2.128 176.865 174.700 0.062 0.000 1.034 344 T CA 2.398 64.506 62.100 0.015 0.000 1.149 344 T CB -0.227 68.661 68.868 0.033 0.000 0.860 344 T HN 0.668 nan 8.240 nan 0.000 0.449 345 E N -0.273 119.990 120.200 0.104 0.000 2.047 345 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 345 E C 2.008 178.710 176.600 0.169 0.000 0.987 345 E CA 0.991 57.472 56.400 0.135 0.000 0.799 345 E CB -0.343 29.454 29.700 0.162 0.000 0.752 345 E HN 0.615 nan 8.360 nan 0.000 0.449 346 Y N 1.356 121.724 120.300 0.114 0.000 2.097 346 Y HA -0.271 4.277 4.550 -0.003 0.000 0.282 346 Y C 2.333 178.233 175.900 0.001 0.000 1.152 346 Y CA 1.396 59.569 58.100 0.121 0.000 1.136 346 Y CB -0.175 38.374 38.460 0.149 0.000 0.975 346 Y HN -0.073 nan 8.280 nan 0.000 0.498 347 I N 0.597 121.303 120.570 0.226 0.000 2.264 347 I HA -0.320 3.848 4.170 -0.003 0.000 0.248 347 I C 1.886 178.037 176.117 0.056 0.000 1.111 347 I CA 1.773 63.098 61.300 0.042 0.000 1.382 347 I CB -0.502 37.326 38.000 -0.287 0.000 1.060 347 I HN 0.308 nan 8.210 nan 0.000 0.418 348 D N -0.660 119.782 120.400 0.070 0.000 2.120 348 D HA -0.110 4.528 4.640 -0.003 0.000 0.202 348 D C 2.225 178.461 176.300 -0.107 0.000 0.972 348 D CA 1.645 55.692 54.000 0.078 0.000 0.837 348 D CB -0.478 40.364 40.800 0.069 0.000 0.989 348 D HN 0.241 nan 8.370 nan 0.000 0.469 349 T N 1.781 116.224 114.554 -0.184 0.000 2.665 349 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 349 T C 1.887 176.232 174.700 -0.592 0.000 1.035 349 T CA 0.810 62.678 62.100 -0.386 0.000 1.151 349 T CB -0.372 68.234 68.868 -0.437 0.000 0.862 349 T HN 0.020 nan 8.240 nan 0.000 0.438 350 L N 1.253 122.183 121.223 -0.488 0.000 2.046 350 L HA 0.052 4.390 4.340 -0.003 0.000 0.208 350 L C 2.308 178.948 176.870 -0.382 0.000 1.077 350 L CA 1.848 56.416 54.840 -0.453 0.000 0.747 350 L CB -0.635 41.273 42.059 -0.252 0.000 0.896 350 L HN 0.098 nan 8.230 nan 0.000 0.432 351 K N -1.321 118.954 120.400 -0.209 0.000 2.057 351 K HA -0.198 4.121 4.320 -0.003 0.000 0.207 351 K C 2.077 178.504 176.600 -0.288 0.000 1.049 351 K CA 1.317 57.511 56.287 -0.156 0.000 0.931 351 K CB 0.004 32.497 32.500 -0.012 0.000 0.714 351 K HN 0.332 nan 8.250 nan 0.000 0.440 352 Q N -0.290 119.293 119.800 -0.362 0.000 2.096 352 Q HA -0.105 4.233 4.340 -0.003 0.000 0.204 352 Q C 2.119 177.719 176.000 -0.668 0.000 0.982 352 Q CA 1.764 57.314 55.803 -0.421 0.000 0.850 352 Q CB -0.767 27.748 28.738 -0.373 0.000 0.901 352 Q HN 0.525 nan 8.270 nan 0.000 0.422 353 G N 0.390 108.495 108.800 -1.157 0.000 2.422 353 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.218 353 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.218 353 G C 1.435 175.876 174.900 -0.765 0.000 1.146 353 G CA 0.437 44.368 45.100 -1.948 0.000 0.769 353 G HN 0.318 nan 8.290 nan 0.000 0.547 354 L N 0.784 121.758 121.223 -0.415 0.000 2.395 354 L HA 0.078 4.416 4.340 -0.003 0.000 0.218 354 L C 2.829 179.691 176.870 -0.013 0.000 1.130 354 L CA 1.546 56.343 54.840 -0.071 0.000 0.826 354 L CB -0.117 41.927 42.059 -0.025 0.000 0.941 354 L HN 0.490 nan 8.230 nan 0.000 0.451 355 T N -6.669 107.805 114.554 -0.133 0.000 2.989 355 T HA 0.012 4.360 4.350 -0.003 0.000 0.250 355 T C 1.456 176.092 174.700 -0.106 0.000 0.981 355 T CA 0.659 62.712 62.100 -0.078 0.000 0.980 355 T CB 0.227 69.055 68.868 -0.067 0.000 1.133 355 T HN 0.210 nan 8.240 nan 0.000 0.489 356 T N -1.954 112.504 114.554 -0.161 0.000 2.969 356 T HA 0.290 4.638 4.350 -0.003 0.000 0.258 356 T C 1.600 176.223 174.700 -0.128 0.000 0.962 356 T CA -0.117 61.911 62.100 -0.121 0.000 0.903 356 T CB 0.147 68.948 68.868 -0.110 0.000 1.177 356 T HN 0.081 nan 8.240 nan 0.000 0.511 357 Q N 1.466 121.125 119.800 -0.236 0.000 2.425 357 Q HA 0.418 4.756 4.340 -0.003 0.000 0.204 357 Q C 1.530 177.481 176.000 -0.082 0.000 0.933 357 Q CA 0.702 56.364 55.803 -0.235 0.000 0.939 357 Q CB -0.267 28.169 28.738 -0.504 0.000 1.044 357 Q HN 0.770 nan 8.270 nan 0.000 0.513 358 G N -0.346 108.460 108.800 0.011 0.000 2.246 358 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.273 358 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.273 358 G C 0.255 175.430 174.900 0.459 0.000 1.055 358 G CA 0.410 45.639 45.100 0.215 0.000 0.851 358 G HN 0.323 nan 8.290 nan 0.000 0.500 359 W N -0.641 120.678 121.300 0.033 0.000 2.436 359 W HA 0.290 4.948 4.660 -0.003 0.000 0.284 359 W C 1.321 178.074 176.519 0.390 0.000 1.225 359 W CA 0.695 58.113 57.345 0.122 0.000 1.271 359 W CB -0.372 29.069 29.460 -0.032 0.000 1.114 359 W HN 0.322 nan 8.180 nan 0.000 0.559 360 V N 1.103 121.296 119.914 0.465 0.000 2.394 360 V HA 0.156 4.274 4.120 -0.003 0.000 0.282 360 V C -0.818 175.293 176.094 0.028 0.000 1.031 360 V CA -1.016 61.440 62.300 0.260 0.000 0.881 360 V CB 1.429 33.305 31.823 0.089 0.000 0.982 360 V HN -0.277 nan 8.190 nan 0.000 0.451 361 D N 3.506 123.766 120.400 -0.234 0.000 2.411 361 D HA 0.274 4.912 4.640 -0.003 0.000 0.225 361 D C 1.063 177.057 176.300 -0.510 0.000 1.156 361 D CA -0.117 53.480 54.000 -0.672 0.000 0.874 361 D CB 0.970 40.835 40.800 -1.559 0.000 1.034 361 D HN 0.492 nan 8.370 nan 0.000 0.502 362 K N 2.273 122.332 120.400 -0.568 0.000 2.062 362 K HA -0.052 4.266 4.320 -0.003 0.000 0.205 362 K C -0.096 176.201 176.600 -0.505 0.000 1.051 362 K CA 0.952 56.782 56.287 -0.763 0.000 0.941 362 K CB 0.164 31.710 32.500 -1.589 0.000 0.719 362 K HN 0.430 nan 8.250 nan 0.000 0.440 363 Y N 0.632 120.843 120.300 -0.149 0.000 2.633 363 Y HA 0.258 4.806 4.550 -0.003 0.000 0.339 363 Y C -0.166 175.683 175.900 -0.085 0.000 1.045 363 Y CA -1.524 56.541 58.100 -0.057 0.000 1.098 363 Y CB 0.976 39.405 38.460 -0.052 0.000 1.296 363 Y HN -0.153 nan 8.280 nan 0.000 0.494 364 E N 2.140 122.431 120.200 0.152 0.000 2.392 364 E HA 0.148 4.496 4.350 -0.003 0.000 0.264 364 E C -0.572 176.035 176.600 0.011 0.000 1.024 364 E CA -0.106 56.319 56.400 0.041 0.000 0.903 364 E CB 0.402 30.122 29.700 0.032 0.000 0.963 364 E HN 0.637 nan 8.360 nan 0.000 0.432 365 N N 2.361 121.044 118.700 -0.027 0.000 2.647 365 N HA 0.205 4.943 4.740 -0.003 0.000 0.266 365 N C -1.015 174.472 175.510 -0.038 0.000 1.373 365 N CA -0.865 52.165 53.050 -0.034 0.000 0.807 365 N CB 0.848 39.308 38.487 -0.045 0.000 1.513 365 N HN 0.230 nan 8.380 nan 0.000 0.505 366 L N 1.375 122.577 121.223 -0.034 0.000 2.628 366 L HA 0.013 4.351 4.340 -0.003 0.000 0.274 366 L C 0.251 177.097 176.870 -0.041 0.000 1.209 366 L CA 1.109 55.930 54.840 -0.031 0.000 0.930 366 L CB -1.335 40.708 42.059 -0.026 0.000 1.183 366 L HN 0.890 nan 8.230 nan 0.000 0.492 367 N N 1.077 119.754 118.700 -0.039 0.000 2.828 367 N HA -0.253 4.485 4.740 -0.003 0.000 0.248 367 N C -0.229 175.234 175.510 -0.077 0.000 1.044 367 N CA 1.083 54.103 53.050 -0.050 0.000 0.851 367 N CB -0.772 37.687 38.487 -0.047 0.000 1.136 367 N HN 0.682 nan 8.380 nan 0.000 0.572 368 K N 1.846 122.200 120.400 -0.076 0.000 2.401 368 K HA 0.171 4.489 4.320 -0.003 0.000 0.278 368 K C 0.510 177.065 176.600 -0.075 0.000 1.018 368 K CA -0.468 55.761 56.287 -0.098 0.000 0.981 368 K CB 0.554 32.990 32.500 -0.106 0.000 0.933 368 K HN 0.064 nan 8.250 nan 0.000 0.477 369 R N 2.066 122.521 120.500 -0.076 0.000 2.619 369 R HA -0.057 4.281 4.340 -0.003 0.000 0.268 369 R C -0.632 175.676 176.300 0.013 0.000 0.990 369 R CA 0.766 56.861 56.100 -0.008 0.000 1.092 369 R CB 0.232 30.573 30.300 0.069 0.000 0.935 369 R HN 0.583 nan 8.270 nan 0.000 0.415 370 S N 1.756 117.484 115.700 0.046 0.000 2.624 370 S HA 0.568 5.037 4.470 -0.003 0.000 0.263 370 S C 0.429 175.079 174.600 0.082 0.000 1.287 370 S CA 0.189 58.421 58.200 0.053 0.000 0.990 370 S CB 0.874 64.109 63.200 0.059 0.000 0.950 370 S HN 0.978 nan 8.310 nan 0.000 0.561 371 G N 0.803 109.651 108.800 0.080 0.000 2.527 371 G HA2 0.162 4.120 3.960 -0.003 0.000 0.268 371 G HA3 0.162 4.120 3.960 -0.003 0.000 0.268 371 G C -0.219 174.729 174.900 0.080 0.000 1.175 371 G CA 0.041 45.206 45.100 0.109 0.000 0.962 371 G HN 1.704 nan 8.290 nan 0.000 0.560 372 A N -1.355 121.534 122.820 0.115 0.000 2.604 372 A HA 1.046 5.364 4.320 -0.003 0.000 0.295 372 A C -0.799 176.915 177.584 0.217 0.000 1.067 372 A CA 0.554 52.630 52.037 0.066 0.000 0.683 372 A CB 1.534 20.581 19.000 0.080 0.000 1.281 372 A HN 2.588 nan 8.150 nan 0.000 0.407 373 Y N -1.824 118.617 120.300 0.235 0.000 2.779 373 Y HA 0.778 5.326 4.550 -0.003 0.000 0.340 373 Y C -0.748 175.334 175.900 0.304 0.000 1.252 373 Y CA -1.084 57.179 58.100 0.272 0.000 1.072 373 Y CB 0.353 38.961 38.460 0.247 0.000 1.343 373 Y HN 0.747 nan 8.280 nan 0.000 0.450 374 S N 1.081 117.179 115.700 0.663 0.000 2.503 374 S HA 0.838 5.306 4.470 -0.003 0.000 0.301 374 S C -0.763 174.103 174.600 0.444 0.000 1.087 374 S CA -0.366 58.147 58.200 0.522 0.000 1.042 374 S CB 1.727 65.157 63.200 0.383 0.000 1.043 374 S HN 0.944 nan 8.310 nan 0.000 0.489 375 S N 0.877 116.810 115.700 0.388 0.000 2.790 375 S HA 0.965 5.433 4.470 -0.003 0.000 0.292 375 S C -0.443 174.262 174.600 0.174 0.000 1.197 375 S CA 0.200 58.535 58.200 0.225 0.000 0.851 375 S CB 1.161 64.499 63.200 0.231 0.000 1.217 375 S HN 1.822 nan 8.310 nan 0.000 0.526 376 G N -0.458 108.429 108.800 0.144 0.000 2.347 376 G HA2 0.362 4.320 3.960 -0.003 0.000 0.341 376 G HA3 0.362 4.320 3.960 -0.003 0.000 0.341 376 G C -0.398 174.544 174.900 0.070 0.000 1.287 376 G CA -0.041 45.131 45.100 0.119 0.000 0.984 376 G HN 2.005 nan 8.290 nan 0.000 0.526 377 C N -3.268 116.065 119.300 0.056 0.000 3.321 377 C HA 0.774 5.232 4.460 -0.003 0.000 0.363 377 C C 1.333 176.371 174.990 0.079 0.000 1.705 377 C CA -0.242 58.831 59.018 0.091 0.000 1.298 377 C CB 0.483 28.323 27.740 0.166 0.000 2.086 377 C HN 1.314 nan 8.230 nan 0.000 0.438 378 Y N 1.390 121.719 120.300 0.049 0.000 2.193 378 Y HA -0.116 4.432 4.550 -0.003 0.000 0.285 378 Y C 2.068 177.960 175.900 -0.013 0.000 1.166 378 Y CA 2.614 60.741 58.100 0.044 0.000 1.181 378 Y CB -0.138 38.459 38.460 0.229 0.000 0.976 378 Y HN 0.651 nan 8.280 nan 0.000 0.520 379 D N -0.902 119.536 120.400 0.064 0.000 2.333 379 D HA 0.020 4.658 4.640 -0.003 0.000 0.208 379 D C 0.777 176.999 176.300 -0.129 0.000 0.984 379 D CA 0.819 54.794 54.000 -0.042 0.000 0.873 379 D CB 0.012 40.818 40.800 0.010 0.000 0.935 379 D HN 0.306 nan 8.370 nan 0.000 0.521 380 S N 0.345 115.959 115.700 -0.143 0.000 2.722 380 S HA 0.280 4.748 4.470 -0.003 0.000 0.292 380 S C 0.348 174.716 174.600 -0.387 0.000 1.135 380 S CA -0.950 57.083 58.200 -0.280 0.000 1.003 380 S CB 1.375 64.490 63.200 -0.142 0.000 1.067 380 S HN 0.206 nan 8.310 nan 0.000 0.546 381 H N -0.631 118.206 119.070 -0.387 0.000 2.581 381 H HA 0.452 5.006 4.556 -0.003 0.000 0.369 381 H C -2.699 172.076 175.328 -0.922 0.000 1.351 381 H CA -1.932 53.763 56.048 -0.590 0.000 1.434 381 H CB -0.841 28.604 29.762 -0.528 0.000 1.558 381 H HN 0.388 nan 8.280 nan 0.000 0.608 382 P HA 0.103 nan 4.420 nan 0.000 0.274 382 P C -1.240 175.626 177.300 -0.724 0.000 1.231 382 P CA 0.046 62.714 63.100 -0.719 0.000 0.790 382 P CB 0.433 31.720 31.700 -0.689 0.000 0.951 383 Y N -0.162 120.098 120.300 -0.067 0.000 2.350 383 Y HA 0.347 4.895 4.550 -0.003 0.000 0.338 383 Y C 0.010 176.106 175.900 0.327 0.000 0.961 383 Y CA -0.816 57.356 58.100 0.121 0.000 1.100 383 Y CB 1.971 40.360 38.460 -0.117 0.000 1.179 383 Y HN 0.001 nan 8.280 nan 0.000 0.454 384 V N 5.622 125.895 119.914 0.598 0.000 2.357 384 V HA 0.319 4.437 4.120 -0.003 0.000 0.284 384 V C -0.423 175.862 176.094 0.319 0.000 1.018 384 V CA -0.890 61.662 62.300 0.420 0.000 0.841 384 V CB 1.603 33.623 31.823 0.329 0.000 0.991 384 V HN 0.634 nan 8.190 nan 0.000 0.437 385 L N 6.143 127.363 121.223 -0.006 0.000 2.260 385 L HA 0.543 4.881 4.340 -0.003 0.000 0.289 385 L C -0.898 175.803 176.870 -0.282 0.000 1.057 385 L CA -0.106 54.495 54.840 -0.398 0.000 0.811 385 L CB 0.789 42.327 42.059 -0.867 0.000 1.184 385 L HN 0.464 nan 8.230 nan 0.000 0.429 386 L N 4.926 126.027 121.223 -0.203 0.000 2.313 386 L HA 0.512 4.850 4.340 -0.003 0.000 0.268 386 L C -0.076 176.757 176.870 -0.062 0.000 1.010 386 L CA -0.312 54.491 54.840 -0.061 0.000 0.814 386 L CB 1.858 43.943 42.059 0.043 0.000 1.304 386 L HN 0.551 nan 8.230 nan 0.000 0.441 387 N N 1.357 120.079 118.700 0.037 0.000 2.757 387 N HA 0.063 4.801 4.740 -0.003 0.000 0.296 387 N C -1.309 174.286 175.510 0.142 0.000 1.874 387 N CA -0.289 52.800 53.050 0.065 0.000 0.885 387 N CB 0.538 39.049 38.487 0.041 0.000 1.242 387 N HN 0.442 nan 8.380 nan 0.000 0.488 388 Y N 1.922 122.286 120.300 0.107 0.000 2.569 388 Y HA -0.028 4.521 4.550 -0.002 0.000 0.332 388 Y C 1.689 177.742 175.900 0.255 0.000 1.120 388 Y CA 0.786 58.999 58.100 0.189 0.000 1.416 388 Y CB 0.589 39.181 38.460 0.221 0.000 1.210 388 Y HN 0.227 nan 8.280 nan 0.000 0.528 389 T N 0.540 114.820 114.554 -0.457 0.000 2.975 389 T HA 0.335 4.683 4.350 -0.003 0.000 0.257 389 T C 1.177 175.692 174.700 -0.309 0.000 1.003 389 T CA 0.255 62.217 62.100 -0.231 0.000 0.932 389 T CB 0.212 69.031 68.868 -0.081 0.000 1.087 389 T HN 1.172 nan 8.240 nan 0.000 0.512 390 G N 1.660 110.029 108.800 -0.719 0.000 2.168 390 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.197 390 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.197 390 G C 0.209 175.132 174.900 0.038 0.000 0.997 390 G CA 0.083 45.051 45.100 -0.220 0.000 0.658 390 G HN 1.086 nan 8.290 nan 0.000 0.513 391 T N -1.836 112.707 114.554 -0.019 0.000 2.912 391 T HA 0.658 5.007 4.350 -0.003 0.000 0.280 391 T C 1.510 176.317 174.700 0.179 0.000 0.989 391 T CA 0.025 62.206 62.100 0.135 0.000 0.995 391 T CB 1.797 70.735 68.868 0.115 0.000 1.077 391 T HN 0.696 nan 8.240 nan 0.000 0.531 392 L N 0.514 121.870 121.223 0.221 0.000 2.083 392 L HA 0.028 4.366 4.340 -0.003 0.000 0.209 392 L C 2.291 179.213 176.870 0.087 0.000 1.083 392 L CA 1.717 56.633 54.840 0.126 0.000 0.752 392 L CB -1.445 40.717 42.059 0.171 0.000 0.899 392 L HN 0.852 nan 8.230 nan 0.000 0.433 393 Y N 0.461 120.780 120.300 0.031 0.000 2.114 393 Y HA -0.326 4.223 4.550 -0.002 0.000 0.282 393 Y C 2.319 178.227 175.900 0.012 0.000 1.165 393 Y CA 2.194 60.306 58.100 0.019 0.000 1.148 393 Y CB -0.489 37.980 38.460 0.015 0.000 0.972 393 Y HN 0.345 nan 8.280 nan 0.000 0.504 394 D N -0.328 120.050 120.400 -0.036 0.000 2.106 394 D HA -0.225 4.414 4.640 -0.003 0.000 0.191 394 D C 2.344 178.625 176.300 -0.032 0.000 0.997 394 D CA 2.335 56.278 54.000 -0.096 0.000 0.834 394 D CB -0.398 40.270 40.800 -0.220 0.000 0.956 394 D HN 0.345 nan 8.370 nan 0.000 0.448 395 V N 1.532 121.439 119.914 -0.011 0.000 2.282 395 V HA -0.283 3.835 4.120 -0.003 0.000 0.249 395 V C 2.714 178.748 176.094 -0.101 0.000 1.057 395 V CA 2.211 64.468 62.300 -0.070 0.000 1.032 395 V CB -0.837 30.836 31.823 -0.250 0.000 0.645 395 V HN 0.271 nan 8.190 nan 0.000 0.447 396 S N -0.561 115.059 115.700 -0.133 0.000 2.423 396 S HA -0.109 4.359 4.470 -0.003 0.000 0.231 396 S C 1.891 176.419 174.600 -0.120 0.000 1.014 396 S CA 1.445 59.578 58.200 -0.112 0.000 0.965 396 S CB -0.222 62.920 63.200 -0.096 0.000 0.785 396 S HN 0.315 nan 8.310 nan 0.000 0.495 397 V N 1.944 121.718 119.914 -0.233 0.000 2.427 397 V HA -0.075 4.043 4.120 -0.003 0.000 0.248 397 V C 2.427 178.530 176.094 0.015 0.000 1.051 397 V CA 1.721 63.919 62.300 -0.170 0.000 1.048 397 V CB -0.658 30.992 31.823 -0.289 0.000 0.666 397 V HN 0.524 nan 8.190 nan 0.000 0.456 398 I N 0.512 121.091 120.570 0.015 0.000 2.163 398 I HA -0.266 3.902 4.170 -0.003 0.000 0.243 398 I C 2.676 178.823 176.117 0.049 0.000 1.085 398 I CA 1.594 62.918 61.300 0.040 0.000 1.347 398 I CB -0.610 37.367 38.000 -0.038 0.000 1.044 398 I HN 0.302 nan 8.210 nan 0.000 0.408 399 A N -0.055 122.777 122.820 0.021 0.000 1.902 399 A HA -0.303 4.015 4.320 -0.003 0.000 0.217 399 A C 2.157 179.777 177.584 0.059 0.000 1.181 399 A CA 2.117 54.174 52.037 0.034 0.000 0.623 399 A CB -1.003 17.999 19.000 0.004 0.000 0.818 399 A HN 0.530 nan 8.150 nan 0.000 0.443 400 H N -0.450 118.598 119.070 -0.036 0.000 2.270 400 H HA -0.083 4.471 4.556 -0.003 0.000 0.299 400 H C 2.015 177.306 175.328 -0.062 0.000 1.077 400 H CA 1.890 57.898 56.048 -0.066 0.000 1.294 400 H CB 0.104 29.834 29.762 -0.053 0.000 1.371 400 H HN 0.353 nan 8.280 nan 0.000 0.491 401 E N -0.233 120.102 120.200 0.226 0.000 2.150 401 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 401 E C 2.509 179.233 176.600 0.205 0.000 0.985 401 E CA 0.865 57.426 56.400 0.267 0.000 0.814 401 E CB -0.739 29.134 29.700 0.289 0.000 0.752 401 E HN 0.682 nan 8.360 nan 0.000 0.466 402 G N 1.044 109.939 108.800 0.159 0.000 2.442 402 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 402 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 402 G C 1.674 176.678 174.900 0.173 0.000 1.141 402 G CA 1.036 46.236 45.100 0.167 0.000 0.763 402 G HN 0.410 nan 8.290 nan 0.000 0.554 403 G N 0.085 108.947 108.800 0.103 0.000 2.433 403 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.216 403 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.216 403 G C 1.633 176.621 174.900 0.146 0.000 1.186 403 G CA 1.141 46.299 45.100 0.097 0.000 0.779 403 G HN 0.454 nan 8.290 nan 0.000 0.543 404 H N 0.693 119.853 119.070 0.150 0.000 2.352 404 H HA -0.024 4.530 4.556 -0.003 0.000 0.299 404 H C 3.057 178.525 175.328 0.233 0.000 1.097 404 H CA 1.443 57.620 56.048 0.215 0.000 1.311 404 H CB -0.517 29.373 29.762 0.214 0.000 1.377 404 H HN 0.276 nan 8.280 nan 0.000 0.504 405 S N 0.352 116.235 115.700 0.305 0.000 2.348 405 S HA -0.123 4.345 4.470 -0.003 0.000 0.221 405 S C 2.328 176.992 174.600 0.107 0.000 1.033 405 S CA 1.066 59.362 58.200 0.161 0.000 1.010 405 S CB -0.046 63.242 63.200 0.148 0.000 0.891 405 S HN 0.238 nan 8.310 nan 0.000 0.442 406 M N 0.780 120.447 119.600 0.113 0.000 2.108 406 M HA -0.111 4.367 4.480 -0.003 0.000 0.261 406 M C 2.026 178.449 176.300 0.205 0.000 1.066 406 M CA 1.505 56.793 55.300 -0.020 0.000 1.107 406 M CB -1.694 30.794 32.600 -0.187 0.000 1.356 406 M HN 0.371 nan 8.290 nan 0.000 0.406 407 H N 0.407 119.600 119.070 0.205 0.000 2.289 407 H HA -0.091 4.463 4.556 -0.003 0.000 0.296 407 H C 2.145 177.640 175.328 0.279 0.000 1.091 407 H CA 2.180 58.347 56.048 0.199 0.000 1.274 407 H CB -0.227 29.568 29.762 0.056 0.000 1.364 407 H HN 0.248 nan 8.280 nan 0.000 0.490 408 S N -0.513 115.416 115.700 0.381 0.000 2.368 408 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 408 S C 1.993 176.648 174.600 0.092 0.000 1.030 408 S CA 1.153 59.468 58.200 0.191 0.000 0.999 408 S CB -0.484 62.765 63.200 0.081 0.000 0.844 408 S HN 0.603 nan 8.310 nan 0.000 0.459 409 Y N 1.349 121.602 120.300 -0.080 0.000 2.114 409 Y HA -0.189 4.359 4.550 -0.003 0.000 0.284 409 Y C 1.827 177.698 175.900 -0.049 0.000 1.143 409 Y CA 1.597 59.589 58.100 -0.181 0.000 1.135 409 Y CB -0.615 37.662 38.460 -0.304 0.000 0.980 409 Y HN 0.177 nan 8.280 nan 0.000 0.499 410 F N 0.271 120.293 119.950 0.120 0.000 2.126 410 F HA -0.216 4.309 4.527 -0.003 0.000 0.299 410 F C 2.754 178.578 175.800 0.040 0.000 1.096 410 F CA 1.752 59.788 58.000 0.059 0.000 1.255 410 F CB -1.203 37.882 39.000 0.142 0.000 0.997 410 F HN 0.031 nan 8.300 nan 0.000 0.479 411 S N -0.555 115.291 115.700 0.244 0.000 2.383 411 S HA -0.146 4.322 4.470 -0.003 0.000 0.227 411 S C 2.078 176.688 174.600 0.017 0.000 1.026 411 S CA 0.985 59.260 58.200 0.126 0.000 0.981 411 S CB -0.178 63.097 63.200 0.124 0.000 0.818 411 S HN 0.304 nan 8.310 nan 0.000 0.472 412 R N 1.016 121.459 120.500 -0.095 0.000 2.075 412 R HA 0.053 4.391 4.340 -0.003 0.000 0.232 412 R C 2.337 178.415 176.300 -0.371 0.000 1.126 412 R CA 1.088 57.024 56.100 -0.273 0.000 0.963 412 R CB -0.146 29.915 30.300 -0.399 0.000 0.858 412 R HN 0.213 nan 8.270 nan 0.000 0.435 413 K N -0.510 119.665 120.400 -0.374 0.000 2.209 413 K HA -0.145 4.173 4.320 -0.003 0.000 0.204 413 K C 0.755 177.077 176.600 -0.463 0.000 1.048 413 K CA 1.421 57.428 56.287 -0.466 0.000 0.940 413 K CB 0.128 32.272 32.500 -0.593 0.000 0.729 413 K HN 0.325 nan 8.250 nan 0.000 0.451 414 H N -1.427 117.586 119.070 -0.096 0.000 2.893 414 H HA 0.232 4.786 4.556 -0.003 0.000 0.270 414 H C -0.307 174.993 175.328 -0.047 0.000 1.095 414 H CA -0.406 55.606 56.048 -0.060 0.000 1.186 414 H CB 0.754 30.482 29.762 -0.057 0.000 1.562 414 H HN -0.036 nan 8.280 nan 0.000 0.536 415 Q N 1.078 120.914 119.800 0.060 0.000 2.351 415 Q HA 0.332 4.670 4.340 -0.003 0.000 0.273 415 Q C -2.538 173.499 176.000 0.062 0.000 1.077 415 Q CA -2.124 53.688 55.803 0.016 0.000 0.843 415 Q CB 2.258 30.974 28.738 -0.037 0.000 1.367 415 Q HN 0.121 nan 8.270 nan 0.000 0.449 416 P HA 0.088 nan 4.420 nan 0.000 0.277 416 P C 0.503 177.583 177.300 -0.367 0.000 1.271 416 P CA -0.402 62.613 63.100 -0.143 0.000 0.795 416 P CB 0.560 32.124 31.700 -0.226 0.000 1.101 417 F N 1.434 120.928 119.950 -0.760 0.000 2.095 417 F HA -0.255 4.270 4.527 -0.003 0.000 0.298 417 F C 2.268 177.674 175.800 -0.655 0.000 1.104 417 F CA 2.022 59.374 58.000 -1.080 0.000 1.232 417 F CB -0.817 37.594 39.000 -0.982 0.000 0.987 417 F HN 0.426 nan 8.300 nan 0.000 0.475 418 H N -2.164 116.441 119.070 -0.775 0.000 2.556 418 H HA 0.092 4.646 4.556 -0.003 0.000 0.268 418 H C 0.387 175.401 175.328 -0.524 0.000 0.996 418 H CA 1.069 56.529 56.048 -0.980 0.000 1.157 418 H CB -0.477 28.474 29.762 -1.352 0.000 1.355 418 H HN 0.298 nan 8.280 nan 0.000 0.597 419 D N 0.132 120.088 120.400 -0.741 0.000 2.469 419 D HA 0.273 4.912 4.640 -0.003 0.000 0.213 419 D C 1.915 178.052 176.300 -0.272 0.000 1.135 419 D CA 0.584 54.338 54.000 -0.411 0.000 0.834 419 D CB 0.569 41.114 40.800 -0.425 0.000 1.009 419 D HN 0.427 nan 8.370 nan 0.000 0.507 420 A N 0.050 122.683 122.820 -0.312 0.000 2.016 420 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 420 A C 1.396 178.847 177.584 -0.223 0.000 1.162 420 A CA 0.621 52.556 52.037 -0.169 0.000 0.662 420 A CB -0.141 18.856 19.000 -0.005 0.000 0.812 420 A HN 0.073 nan 8.150 nan 0.000 0.450 421 Q N 0.992 120.604 119.800 -0.314 0.000 2.307 421 Q HA 0.388 4.726 4.340 -0.003 0.000 0.259 421 Q C -0.789 175.015 176.000 -0.327 0.000 0.998 421 Q CA -0.516 55.034 55.803 -0.422 0.000 0.923 421 Q CB -0.164 28.349 28.738 -0.376 0.000 1.196 421 Q HN 0.548 nan 8.270 nan 0.000 0.416 422 Y N 3.961 124.165 120.300 -0.160 0.000 2.397 422 Y HA 0.569 5.117 4.550 -0.003 0.000 0.335 422 Y C -2.142 173.749 175.900 -0.014 0.000 1.213 422 Y CA -2.780 55.261 58.100 -0.097 0.000 1.391 422 Y CB -0.569 37.786 38.460 -0.174 0.000 1.293 422 Y HN 0.500 nan 8.280 nan 0.000 0.557 423 P HA 0.107 nan 4.420 nan 0.000 0.277 423 P C 0.794 178.288 177.300 0.322 0.000 1.271 423 P CA -0.447 62.787 63.100 0.224 0.000 0.795 423 P CB 1.328 33.152 31.700 0.206 0.000 1.101 424 I N -0.664 120.064 120.570 0.263 0.000 2.208 424 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 424 I C 2.332 178.621 176.117 0.287 0.000 1.097 424 I CA 1.584 63.038 61.300 0.256 0.000 1.363 424 I CB -1.313 36.807 38.000 0.200 0.000 1.051 424 I HN 0.312 nan 8.210 nan 0.000 0.413 425 F N 1.452 121.493 119.950 0.151 0.000 2.225 425 F HA -0.239 4.286 4.527 -0.003 0.000 0.302 425 F C 1.953 177.849 175.800 0.161 0.000 1.068 425 F CA 1.550 59.619 58.000 0.114 0.000 1.327 425 F CB 0.066 39.128 39.000 0.104 0.000 1.043 425 F HN -0.016 nan 8.300 nan 0.000 0.506 426 L N -1.070 120.417 121.223 0.441 0.000 2.766 426 L HA 0.289 4.627 4.340 -0.003 0.000 0.242 426 L C 2.079 179.126 176.870 0.295 0.000 1.136 426 L CA 0.442 55.531 54.840 0.414 0.000 0.933 426 L CB -0.282 42.089 42.059 0.520 0.000 1.241 426 L HN 0.068 nan 8.230 nan 0.000 0.522 427 A N -0.357 122.638 122.820 0.292 0.000 2.206 427 A HA -0.038 4.280 4.320 -0.003 0.000 0.211 427 A C 1.927 179.717 177.584 0.343 0.000 1.158 427 A CA 0.967 53.191 52.037 0.311 0.000 0.761 427 A CB -0.050 19.182 19.000 0.388 0.000 0.801 427 A HN 0.208 nan 8.150 nan 0.000 0.473 428 E N -0.617 119.734 120.200 0.252 0.000 2.476 428 E HA 0.166 4.514 4.350 -0.003 0.000 0.199 428 E C 1.604 178.261 176.600 0.095 0.000 1.021 428 E CA -0.010 56.517 56.400 0.211 0.000 0.907 428 E CB 0.035 29.843 29.700 0.180 0.000 0.974 428 E HN 0.696 nan 8.360 nan 0.000 0.489 429 I N 0.918 121.561 120.570 0.121 0.000 2.142 429 I HA -0.257 3.911 4.170 -0.003 0.000 0.240 429 I C 2.421 178.575 176.117 0.062 0.000 1.078 429 I CA 1.335 62.684 61.300 0.080 0.000 1.343 429 I CB -0.341 37.740 38.000 0.136 0.000 1.046 429 I HN -0.001 nan 8.210 nan 0.000 0.405 430 A N 0.900 123.789 122.820 0.115 0.000 1.930 430 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 430 A C 2.505 180.061 177.584 -0.046 0.000 1.175 430 A CA 2.138 54.242 52.037 0.112 0.000 0.627 430 A CB -0.770 18.291 19.000 0.103 0.000 0.815 430 A HN 0.545 nan 8.150 nan 0.000 0.443 431 S N -0.947 114.596 115.700 -0.262 0.000 2.368 431 S HA -0.136 4.332 4.470 -0.003 0.000 0.224 431 S C 1.878 176.287 174.600 -0.318 0.000 1.029 431 S CA 1.815 59.663 58.200 -0.587 0.000 0.988 431 S CB -1.122 61.187 63.200 -1.485 0.000 0.838 431 S HN 0.461 nan 8.310 nan 0.000 0.462 432 T N 2.871 117.315 114.554 -0.183 0.000 2.737 432 T HA 0.100 4.448 4.350 -0.003 0.000 0.265 432 T C 1.727 176.362 174.700 -0.107 0.000 1.038 432 T CA 1.241 63.293 62.100 -0.081 0.000 1.144 432 T CB -0.599 68.234 68.868 -0.058 0.000 0.866 432 T HN 0.359 nan 8.240 nan 0.000 0.434 433 L N 1.335 122.477 121.223 -0.135 0.000 2.013 433 L HA -0.209 4.129 4.340 -0.003 0.000 0.212 433 L C 2.243 179.021 176.870 -0.153 0.000 1.073 433 L CA 1.612 56.336 54.840 -0.193 0.000 0.753 433 L CB -0.414 41.478 42.059 -0.278 0.000 0.890 433 L HN 0.144 nan 8.230 nan 0.000 0.432 434 N N 0.180 118.817 118.700 -0.104 0.000 2.104 434 N HA -0.230 4.508 4.740 -0.003 0.000 0.190 434 N C 1.709 177.194 175.510 -0.042 0.000 1.024 434 N CA 1.716 54.726 53.050 -0.066 0.000 0.853 434 N CB -0.242 38.234 38.487 -0.018 0.000 1.008 434 N HN 0.469 nan 8.380 nan 0.000 0.424 435 E N -0.181 120.004 120.200 -0.024 0.000 2.058 435 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 435 E C 1.884 178.485 176.600 0.002 0.000 0.997 435 E CA 1.073 57.480 56.400 0.012 0.000 0.801 435 E CB -0.020 29.712 29.700 0.053 0.000 0.746 435 E HN 0.257 nan 8.360 nan 0.000 0.450 436 M N 0.083 119.666 119.600 -0.029 0.000 2.086 436 M HA -0.132 4.346 4.480 -0.003 0.000 0.261 436 M C 2.429 178.745 176.300 0.028 0.000 1.067 436 M CA 0.928 56.220 55.300 -0.013 0.000 1.116 436 M CB -0.856 31.657 32.600 -0.144 0.000 1.348 436 M HN 0.190 nan 8.290 nan 0.000 0.407 437 L N 0.990 122.196 121.223 -0.030 0.000 2.013 437 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 437 L C 2.379 179.247 176.870 -0.003 0.000 1.073 437 L CA 1.675 56.502 54.840 -0.022 0.000 0.753 437 L CB -1.357 40.651 42.059 -0.084 0.000 0.890 437 L HN 0.268 nan 8.230 nan 0.000 0.432 438 L N -0.798 120.419 121.223 -0.010 0.000 1.989 438 L HA -0.263 4.076 4.340 -0.003 0.000 0.211 438 L C 2.451 179.330 176.870 0.014 0.000 1.071 438 L CA 2.287 57.123 54.840 -0.008 0.000 0.749 438 L CB -0.495 41.554 42.059 -0.017 0.000 0.890 438 L HN 0.323 nan 8.230 nan 0.000 0.431 439 M N -0.603 119.018 119.600 0.035 0.000 2.080 439 M HA -0.259 4.219 4.480 -0.003 0.000 0.260 439 M C 2.054 178.389 176.300 0.058 0.000 1.068 439 M CA 2.277 57.611 55.300 0.056 0.000 1.109 439 M CB -0.678 31.971 32.600 0.081 0.000 1.342 439 M HN 0.427 nan 8.290 nan 0.000 0.405 440 D N -0.125 120.322 120.400 0.077 0.000 2.116 440 D HA -0.153 4.485 4.640 -0.003 0.000 0.193 440 D C 1.815 178.129 176.300 0.025 0.000 0.998 440 D CA 1.905 55.942 54.000 0.061 0.000 0.836 440 D CB 0.094 40.956 40.800 0.103 0.000 0.951 440 D HN 0.187 nan 8.370 nan 0.000 0.449 441 S N -0.906 114.805 115.700 0.019 0.000 2.383 441 S HA -0.083 4.385 4.470 -0.003 0.000 0.227 441 S C 1.989 176.598 174.600 0.015 0.000 1.026 441 S CA 0.780 58.985 58.200 0.007 0.000 0.981 441 S CB -0.197 63.001 63.200 -0.003 0.000 0.818 441 S HN 0.344 nan 8.310 nan 0.000 0.472 442 M N 0.662 120.275 119.600 0.022 0.000 2.229 442 M HA -0.006 4.472 4.480 -0.003 0.000 0.264 442 M C 1.855 178.176 176.300 0.035 0.000 1.063 442 M CA 1.065 56.384 55.300 0.033 0.000 1.114 442 M CB -0.433 32.191 32.600 0.040 0.000 1.387 442 M HN 0.276 nan 8.290 nan 0.000 0.420 443 L N 0.026 121.267 121.223 0.029 0.000 1.976 443 L HA -0.247 4.091 4.340 -0.003 0.000 0.209 443 L C 2.428 179.306 176.870 0.013 0.000 1.071 443 L CA 1.554 56.407 54.840 0.022 0.000 0.746 443 L CB -0.666 41.398 42.059 0.010 0.000 0.890 443 L HN 0.256 nan 8.230 nan 0.000 0.432 444 K N -0.310 120.093 120.400 0.005 0.000 2.089 444 K HA -0.219 4.099 4.320 -0.003 0.000 0.210 444 K C 1.844 178.450 176.600 0.010 0.000 1.048 444 K CA 1.446 57.734 56.287 0.001 0.000 0.926 444 K CB -0.048 32.450 32.500 -0.003 0.000 0.714 444 K HN 0.233 nan 8.250 nan 0.000 0.448 445 E N 0.424 120.635 120.200 0.018 0.000 2.478 445 E HA 0.021 4.369 4.350 -0.003 0.000 0.194 445 E C 0.484 177.102 176.600 0.029 0.000 1.045 445 E CA 0.122 56.537 56.400 0.024 0.000 0.868 445 E CB 0.362 30.081 29.700 0.031 0.000 0.885 445 E HN 0.049 nan 8.360 nan 0.000 0.505 446 S N 0.449 116.167 115.700 0.030 0.000 2.601 446 S HA 0.112 4.580 4.470 -0.003 0.000 0.271 446 S C 0.458 175.075 174.600 0.027 0.000 1.305 446 S CA -0.459 57.761 58.200 0.035 0.000 1.022 446 S CB 0.956 64.179 63.200 0.039 0.000 0.940 446 S HN -0.096 nan 8.310 nan 0.000 0.525 447 D N 1.161 121.578 120.400 0.028 0.000 2.597 447 D HA 0.119 4.757 4.640 -0.003 0.000 0.261 447 D C 0.407 176.720 176.300 0.022 0.000 1.023 447 D CA 0.315 54.328 54.000 0.022 0.000 0.927 447 D CB -0.183 40.629 40.800 0.020 0.000 1.168 447 D HN 0.520 nan 8.370 nan 0.000 0.491 448 S N 1.287 117.003 115.700 0.027 0.000 2.525 448 S HA -0.029 4.439 4.470 -0.003 0.000 0.285 448 S C 1.139 175.757 174.600 0.029 0.000 1.283 448 S CA -0.125 58.092 58.200 0.028 0.000 1.072 448 S CB 1.112 64.331 63.200 0.032 0.000 0.867 448 S HN 0.046 nan 8.310 nan 0.000 0.492 449 K N 3.359 123.774 120.400 0.026 0.000 2.116 449 K HA -0.039 4.279 4.320 -0.003 0.000 0.203 449 K C 1.480 178.100 176.600 0.033 0.000 1.052 449 K CA 0.896 57.199 56.287 0.026 0.000 0.952 449 K CB -0.091 32.421 32.500 0.021 0.000 0.729 449 K HN 0.666 nan 8.250 nan 0.000 0.446 450 E N 1.021 121.242 120.200 0.034 0.000 2.110 450 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 450 E C 1.797 178.427 176.600 0.050 0.000 0.988 450 E CA 1.032 57.456 56.400 0.040 0.000 0.804 450 E CB 0.064 29.786 29.700 0.036 0.000 0.745 450 E HN 0.447 nan 8.360 nan 0.000 0.458 451 E N 1.042 121.272 120.200 0.050 0.000 2.017 451 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 451 E C 1.972 178.610 176.600 0.062 0.000 0.997 451 E CA 1.004 57.441 56.400 0.061 0.000 0.804 451 E CB 0.120 29.856 29.700 0.060 0.000 0.757 451 E HN 0.084 nan 8.360 nan 0.000 0.448 452 K N 0.191 120.623 120.400 0.052 0.000 2.107 452 K HA -0.215 4.103 4.320 -0.003 0.000 0.211 452 K C 2.198 178.834 176.600 0.060 0.000 1.049 452 K CA 1.706 58.023 56.287 0.050 0.000 0.927 452 K CB -0.285 32.236 32.500 0.036 0.000 0.714 452 K HN 0.287 nan 8.250 nan 0.000 0.452 453 I N 0.474 121.081 120.570 0.062 0.000 2.202 453 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 453 I C 2.333 178.507 176.117 0.094 0.000 1.091 453 I CA 1.138 62.483 61.300 0.075 0.000 1.368 453 I CB -0.504 37.535 38.000 0.065 0.000 1.058 453 I HN 0.168 nan 8.210 nan 0.000 0.410 454 T N 1.447 116.053 114.554 0.087 0.000 2.635 454 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 454 T C 1.903 176.669 174.700 0.111 0.000 1.040 454 T CA 1.769 63.929 62.100 0.099 0.000 1.156 454 T CB -0.330 68.592 68.868 0.090 0.000 0.863 454 T HN 0.222 nan 8.240 nan 0.000 0.430 455 I N 0.410 121.039 120.570 0.098 0.000 2.179 455 I HA -0.139 4.029 4.170 -0.003 0.000 0.242 455 I C 2.293 178.473 176.117 0.105 0.000 1.088 455 I CA 1.194 62.553 61.300 0.098 0.000 1.357 455 I CB -0.379 37.669 38.000 0.080 0.000 1.051 455 I HN 0.177 nan 8.210 nan 0.000 0.409 456 L N -0.100 121.182 121.223 0.098 0.000 2.131 456 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 456 L C 2.553 179.510 176.870 0.145 0.000 1.092 456 L CA 1.448 56.349 54.840 0.101 0.000 0.759 456 L CB -0.660 41.452 42.059 0.088 0.000 0.903 456 L HN 0.247 nan 8.230 nan 0.000 0.435 457 T N -1.300 113.360 114.554 0.177 0.000 2.812 457 T HA -0.173 4.175 4.350 -0.003 0.000 0.264 457 T C 2.031 176.880 174.700 0.249 0.000 1.042 457 T CA 1.004 63.255 62.100 0.252 0.000 1.140 457 T CB -0.075 68.928 68.868 0.225 0.000 0.870 457 T HN 0.231 nan 8.240 nan 0.000 0.445 458 R N 0.079 120.695 120.500 0.194 0.000 2.075 458 R HA -0.078 4.260 4.340 -0.003 0.000 0.232 458 R C 2.805 179.215 176.300 0.182 0.000 1.126 458 R CA 1.481 57.694 56.100 0.189 0.000 0.963 458 R CB -0.771 29.623 30.300 0.157 0.000 0.858 458 R HN 0.457 nan 8.270 nan 0.000 0.435 459 C N 0.215 119.608 119.300 0.155 0.000 2.446 459 C HA 0.016 4.474 4.460 -0.003 0.000 0.277 459 C C 2.400 177.470 174.990 0.133 0.000 1.275 459 C CA 0.624 59.726 59.018 0.140 0.000 1.727 459 C CB -0.930 26.891 27.740 0.135 0.000 2.010 459 C HN 0.563 nan 8.230 nan 0.000 0.486 460 L N 0.624 121.907 121.223 0.100 0.000 2.131 460 L HA -0.016 4.322 4.340 -0.003 0.000 0.206 460 L C 2.446 179.450 176.870 0.224 0.000 1.087 460 L CA 1.531 56.373 54.840 0.004 0.000 0.767 460 L CB -0.750 41.010 42.059 -0.499 0.000 0.917 460 L HN 0.256 nan 8.230 nan 0.000 0.441 461 D N -0.296 120.311 120.400 0.346 0.000 2.133 461 D HA -0.182 4.457 4.640 -0.003 0.000 0.195 461 D C 2.155 178.710 176.300 0.424 0.000 0.997 461 D CA 1.827 56.131 54.000 0.508 0.000 0.840 461 D CB -0.290 40.802 40.800 0.487 0.000 0.947 461 D HN 0.233 nan 8.370 nan 0.000 0.452 462 T N 1.030 115.752 114.554 0.280 0.000 2.674 462 T HA -0.076 4.273 4.350 -0.003 0.000 0.265 462 T C 2.252 177.053 174.700 0.168 0.000 1.039 462 T CA 0.668 62.887 62.100 0.199 0.000 1.150 462 T CB -0.271 68.681 68.868 0.139 0.000 0.864 462 T HN 0.149 nan 8.240 nan 0.000 0.427 463 I N 0.066 120.710 120.570 0.124 0.000 2.163 463 I HA -0.170 3.998 4.170 -0.003 0.000 0.243 463 I C 2.075 178.221 176.117 0.048 0.000 1.085 463 I CA 1.592 62.904 61.300 0.020 0.000 1.347 463 I CB -0.448 37.511 38.000 -0.068 0.000 1.044 463 I HN 0.163 nan 8.210 nan 0.000 0.408 464 F N 0.984 121.071 119.950 0.228 0.000 2.234 464 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 464 F C 2.922 178.939 175.800 0.362 0.000 1.087 464 F CA 1.647 59.843 58.000 0.327 0.000 1.340 464 F CB -0.523 38.623 39.000 0.243 0.000 1.031 464 F HN 0.137 nan 8.300 nan 0.000 0.500 465 S N -1.683 114.302 115.700 0.474 0.000 2.425 465 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 465 S C 2.004 176.720 174.600 0.192 0.000 1.024 465 S CA 1.187 59.608 58.200 0.368 0.000 0.951 465 S CB -0.920 62.516 63.200 0.393 0.000 0.796 465 S HN 0.402 nan 8.310 nan 0.000 0.498 466 T N -0.359 114.282 114.554 0.146 0.000 3.067 466 T HA 0.197 4.545 4.350 -0.003 0.000 0.257 466 T C 1.443 176.169 174.700 0.045 0.000 1.105 466 T CA 0.619 62.763 62.100 0.073 0.000 1.104 466 T CB -0.190 68.691 68.868 0.021 0.000 0.925 466 T HN 0.277 nan 8.240 nan 0.000 0.498 467 L N -0.514 120.727 121.223 0.030 0.000 2.416 467 L HA 0.506 4.844 4.340 -0.003 0.000 0.188 467 L C 1.874 178.678 176.870 -0.109 0.000 1.145 467 L CA 1.134 55.918 54.840 -0.094 0.000 0.826 467 L CB -1.219 40.714 42.059 -0.209 0.000 1.064 467 L HN 0.198 nan 8.230 nan 0.000 0.490 468 F N 0.675 120.650 119.950 0.041 0.000 2.075 468 F HA -0.103 4.423 4.527 -0.003 0.000 0.297 468 F C 2.870 178.649 175.800 -0.035 0.000 1.113 468 F CA 2.052 60.122 58.000 0.117 0.000 1.218 468 F CB -0.496 38.659 39.000 0.260 0.000 0.984 468 F HN 0.090 nan 8.300 nan 0.000 0.472 469 R N 0.258 120.849 120.500 0.153 0.000 2.105 469 R HA -0.170 4.168 4.340 -0.003 0.000 0.239 469 R C 2.185 178.133 176.300 -0.586 0.000 1.135 469 R CA 1.361 57.354 56.100 -0.179 0.000 0.967 469 R CB -0.156 30.098 30.300 -0.077 0.000 0.861 469 R HN 0.206 nan 8.270 nan 0.000 0.442 470 Q N -0.327 119.282 119.800 -0.317 0.000 2.167 470 Q HA -0.078 4.260 4.340 -0.003 0.000 0.202 470 Q C 2.158 178.090 176.000 -0.113 0.000 0.970 470 Q CA 1.214 56.884 55.803 -0.221 0.000 0.855 470 Q CB -0.085 28.677 28.738 0.039 0.000 0.911 470 Q HN 0.279 nan 8.270 nan 0.000 0.438 471 V N 1.340 121.187 119.914 -0.111 0.000 2.548 471 V HA -0.170 3.948 4.120 -0.003 0.000 0.249 471 V C 2.331 178.405 176.094 -0.033 0.000 1.055 471 V CA 0.845 63.125 62.300 -0.032 0.000 1.065 471 V CB -0.591 31.235 31.823 0.006 0.000 0.681 471 V HN 0.247 nan 8.190 nan 0.000 0.462 472 L N -0.660 120.342 121.223 -0.368 0.000 1.971 472 L HA -0.225 4.113 4.340 -0.003 0.000 0.215 472 L C 2.527 179.414 176.870 0.029 0.000 1.072 472 L CA 2.123 56.630 54.840 -0.556 0.000 0.758 472 L CB -0.401 41.092 42.059 -0.942 0.000 0.889 472 L HN 0.237 nan 8.230 nan 0.000 0.433 473 F N 0.363 120.317 119.950 0.005 0.000 2.120 473 F HA -0.272 4.253 4.527 -0.004 0.000 0.300 473 F C 2.711 178.633 175.800 0.203 0.000 1.095 473 F CA 0.993 59.078 58.000 0.142 0.000 1.249 473 F CB -1.756 37.278 39.000 0.057 0.000 0.995 473 F HN 0.208 nan 8.300 nan 0.000 0.480 474 A N 0.212 123.226 122.820 0.323 0.000 1.908 474 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 474 A C 2.390 180.228 177.584 0.424 0.000 1.181 474 A CA 2.412 54.640 52.037 0.317 0.000 0.627 474 A CB -1.157 17.883 19.000 0.067 0.000 0.818 474 A HN 0.433 nan 8.150 nan 0.000 0.445 475 S N -0.921 114.989 115.700 0.349 0.000 2.383 475 S HA -0.133 4.335 4.470 -0.003 0.000 0.227 475 S C 1.765 176.654 174.600 0.482 0.000 1.026 475 S CA 1.208 59.652 58.200 0.407 0.000 0.981 475 S CB -0.728 62.675 63.200 0.339 0.000 0.818 475 S HN 0.509 nan 8.310 nan 0.000 0.472 476 F N 2.948 123.077 119.950 0.298 0.000 2.065 476 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 476 F C 2.497 178.485 175.800 0.315 0.000 1.112 476 F CA 1.928 60.102 58.000 0.290 0.000 1.212 476 F CB -0.772 38.423 39.000 0.324 0.000 0.975 476 F HN 0.320 nan 8.300 nan 0.000 0.476 477 E N -1.568 118.750 120.200 0.197 0.000 2.153 477 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 477 E C 2.236 179.000 176.600 0.273 0.000 0.988 477 E CA 1.286 57.723 56.400 0.062 0.000 0.811 477 E CB -0.558 29.114 29.700 -0.047 0.000 0.746 477 E HN 0.626 nan 8.360 nan 0.000 0.466 478 Y N 1.493 121.986 120.300 0.322 0.000 2.184 478 Y HA -0.165 4.383 4.550 -0.003 0.000 0.290 478 Y C 1.714 177.771 175.900 0.262 0.000 1.129 478 Y CA 2.023 60.356 58.100 0.389 0.000 1.144 478 Y CB -0.067 38.627 38.460 0.390 0.000 0.995 478 Y HN 0.050 nan 8.280 nan 0.000 0.513 479 D N 0.480 121.056 120.400 0.292 0.000 2.178 479 D HA -0.179 4.459 4.640 -0.003 0.000 0.201 479 D C 2.167 178.517 176.300 0.084 0.000 0.980 479 D CA 1.906 56.021 54.000 0.191 0.000 0.842 479 D CB -0.462 40.492 40.800 0.257 0.000 0.948 479 D HN 0.700 nan 8.370 nan 0.000 0.472 480 I N -2.110 118.422 120.570 -0.062 0.000 2.584 480 I HA -0.074 4.094 4.170 -0.003 0.000 0.255 480 I C 1.850 177.876 176.117 -0.152 0.000 1.145 480 I CA 0.975 62.186 61.300 -0.150 0.000 1.462 480 I CB -0.366 37.376 38.000 -0.431 0.000 1.102 480 I HN -0.136 nan 8.210 nan 0.000 0.433 481 H N 0.118 119.147 119.070 -0.068 0.000 2.357 481 H HA -0.114 4.440 4.556 -0.003 0.000 0.301 481 H C 2.226 177.509 175.328 -0.076 0.000 1.082 481 H CA 2.125 58.163 56.048 -0.017 0.000 1.342 481 H CB -0.301 29.539 29.762 0.129 0.000 1.389 481 H HN 0.433 nan 8.280 nan 0.000 0.511 482 H N 0.171 119.149 119.070 -0.153 0.000 2.254 482 H HA -0.222 4.332 4.556 -0.003 0.000 0.294 482 H C 2.364 177.523 175.328 -0.282 0.000 1.071 482 H CA 1.240 57.103 56.048 -0.309 0.000 1.228 482 H CB -0.112 29.422 29.762 -0.380 0.000 1.358 482 H HN 0.432 nan 8.280 nan 0.000 0.495 483 A N 1.303 124.024 122.820 -0.165 0.000 1.909 483 A HA -0.319 3.999 4.320 -0.003 0.000 0.221 483 A C 2.683 180.141 177.584 -0.211 0.000 1.223 483 A CA 2.804 54.728 52.037 -0.188 0.000 0.658 483 A CB -1.477 17.470 19.000 -0.087 0.000 0.831 483 A HN 0.670 nan 8.150 nan 0.000 0.462 484 A N -0.786 121.931 122.820 -0.173 0.000 1.865 484 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 484 A C 1.875 179.399 177.584 -0.100 0.000 1.191 484 A CA 2.018 53.971 52.037 -0.139 0.000 0.623 484 A CB -0.795 18.127 19.000 -0.130 0.000 0.826 484 A HN 0.654 nan 8.150 nan 0.000 0.444 485 E N -0.881 119.253 120.200 -0.110 0.000 2.136 485 E HA -0.241 4.107 4.350 -0.003 0.000 0.202 485 E C 1.309 177.899 176.600 -0.018 0.000 1.019 485 E CA 1.573 57.927 56.400 -0.077 0.000 0.819 485 E CB -0.271 29.354 29.700 -0.126 0.000 0.739 485 E HN 0.703 nan 8.360 nan 0.000 0.458 486 H N -1.052 117.921 119.070 -0.162 0.000 2.572 486 H HA 0.159 4.713 4.556 -0.003 0.000 0.278 486 H C 1.338 176.596 175.328 -0.117 0.000 1.050 486 H CA 0.644 56.602 56.048 -0.150 0.000 1.168 486 H CB -0.067 29.571 29.762 -0.206 0.000 1.316 486 H HN 0.375 nan 8.280 nan 0.000 0.610 487 G N 0.085 108.887 108.800 0.004 0.000 2.189 487 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.267 487 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.267 487 G C 0.483 175.337 174.900 -0.076 0.000 0.975 487 G CA 0.495 45.575 45.100 -0.033 0.000 0.644 487 G HN 0.327 nan 8.290 nan 0.000 0.537 488 V N 3.045 122.893 119.914 -0.110 0.000 2.617 488 V HA 0.349 4.467 4.120 -0.003 0.000 0.304 488 V C -1.038 174.913 176.094 -0.238 0.000 1.040 488 V CA -0.127 62.053 62.300 -0.200 0.000 1.149 488 V CB 0.888 32.526 31.823 -0.308 0.000 0.914 488 V HN 0.341 nan 8.190 nan 0.000 0.487 489 P HA 0.382 nan 4.420 nan 0.000 0.294 489 P C -0.708 176.466 177.300 -0.210 0.000 1.294 489 P CA -0.629 62.369 63.100 -0.170 0.000 0.827 489 P CB 0.948 32.589 31.700 -0.099 0.000 0.992 490 L N 2.769 123.896 121.223 -0.159 0.000 2.399 490 L HA 0.180 4.518 4.340 -0.003 0.000 0.257 490 L C 1.240 178.095 176.870 -0.024 0.000 1.236 490 L CA -0.289 54.483 54.840 -0.113 0.000 1.144 490 L CB -0.849 41.131 42.059 -0.132 0.000 1.379 490 L HN 0.438 nan 8.230 nan 0.000 0.414 491 T N -3.208 111.366 114.554 0.034 0.000 2.828 491 T HA 0.070 4.419 4.350 -0.003 0.000 0.290 491 T C 1.229 175.995 174.700 0.111 0.000 1.019 491 T CA -0.419 61.738 62.100 0.095 0.000 1.031 491 T CB 1.526 70.465 68.868 0.118 0.000 1.001 491 T HN 0.578 nan 8.240 nan 0.000 0.531 492 E N 0.325 120.622 120.200 0.162 0.000 2.171 492 E HA -0.256 4.092 4.350 -0.003 0.000 0.197 492 E C 1.833 178.540 176.600 0.180 0.000 0.997 492 E CA 1.820 58.341 56.400 0.202 0.000 0.810 492 E CB -0.425 29.391 29.700 0.193 0.000 0.738 492 E HN 0.806 nan 8.360 nan 0.000 0.467 493 E N -0.857 119.451 120.200 0.180 0.000 2.077 493 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 493 E C 1.816 178.511 176.600 0.160 0.000 0.989 493 E CA 1.251 57.756 56.400 0.175 0.000 0.800 493 E CB -0.266 29.537 29.700 0.172 0.000 0.746 493 E HN 0.515 nan 8.360 nan 0.000 0.452 494 Y N 1.185 121.508 120.300 0.039 0.000 2.133 494 Y HA -0.171 4.377 4.550 -0.003 0.000 0.287 494 Y C 2.233 178.126 175.900 -0.010 0.000 1.134 494 Y CA 1.534 59.647 58.100 0.022 0.000 1.133 494 Y CB -0.404 38.053 38.460 -0.004 0.000 0.987 494 Y HN -0.032 nan 8.280 nan 0.000 0.502 495 L N -0.830 120.359 121.223 -0.057 0.000 2.013 495 L HA -0.320 4.018 4.340 -0.003 0.000 0.212 495 L C 2.515 179.200 176.870 -0.307 0.000 1.073 495 L CA 1.859 56.482 54.840 -0.362 0.000 0.753 495 L CB -0.818 40.573 42.059 -1.113 0.000 0.890 495 L HN 0.145 nan 8.230 nan 0.000 0.432 496 S N -1.227 114.433 115.700 -0.065 0.000 2.447 496 S HA -0.108 4.360 4.470 -0.003 0.000 0.233 496 S C 2.152 176.842 174.600 0.150 0.000 1.006 496 S CA 1.093 59.421 58.200 0.213 0.000 0.957 496 S CB 0.038 63.450 63.200 0.353 0.000 0.773 496 S HN 0.354 nan 8.310 nan 0.000 0.507 497 S N 0.883 116.607 115.700 0.040 0.000 2.371 497 S HA -0.043 4.426 4.470 -0.003 0.000 0.221 497 S C 2.143 176.753 174.600 0.017 0.000 1.036 497 S CA 1.093 59.311 58.200 0.031 0.000 0.965 497 S CB -0.594 62.589 63.200 -0.027 0.000 0.845 497 S HN 0.524 nan 8.310 nan 0.000 0.475 498 T N 1.012 115.508 114.554 -0.097 0.000 2.653 498 T HA -0.197 4.152 4.350 -0.003 0.000 0.268 498 T C 1.549 176.352 174.700 0.171 0.000 1.035 498 T CA 1.768 63.874 62.100 0.010 0.000 1.154 498 T CB -0.494 68.373 68.868 -0.002 0.000 0.862 498 T HN 0.469 nan 8.240 nan 0.000 0.441 499 Y N 1.478 121.788 120.300 0.017 0.000 2.314 499 Y HA 0.015 4.563 4.550 -0.004 0.000 0.293 499 Y C 2.465 178.386 175.900 0.035 0.000 1.129 499 Y CA 1.315 59.365 58.100 -0.083 0.000 1.201 499 Y CB -0.045 38.258 38.460 -0.261 0.000 0.999 499 Y HN 0.061 nan 8.280 nan 0.000 0.541 500 K N 0.111 120.627 120.400 0.193 0.000 2.002 500 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 500 K C 1.772 178.483 176.600 0.185 0.000 1.048 500 K CA 1.780 58.168 56.287 0.168 0.000 0.930 500 K CB -0.166 32.449 32.500 0.192 0.000 0.714 500 K HN 0.271 nan 8.250 nan 0.000 0.438 501 N N 0.946 119.745 118.700 0.165 0.000 2.061 501 N HA -0.190 4.548 4.740 -0.003 0.000 0.193 501 N C 1.753 177.379 175.510 0.193 0.000 1.030 501 N CA 1.132 54.286 53.050 0.175 0.000 0.856 501 N CB -0.408 38.161 38.487 0.137 0.000 1.023 501 N HN 0.099 nan 8.380 nan 0.000 0.424 502 L N 1.773 123.086 121.223 0.151 0.000 2.017 502 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 502 L C 2.370 179.397 176.870 0.260 0.000 1.073 502 L CA 1.495 56.449 54.840 0.190 0.000 0.745 502 L CB -0.947 41.143 42.059 0.052 0.000 0.894 502 L HN 0.214 nan 8.230 nan 0.000 0.432 503 Q N -1.146 118.728 119.800 0.123 0.000 2.234 503 Q HA -0.214 4.124 4.340 -0.003 0.000 0.206 503 Q C 2.014 178.395 176.000 0.634 0.000 0.980 503 Q CA 1.192 57.216 55.803 0.368 0.000 0.869 503 Q CB -0.209 28.607 28.738 0.131 0.000 0.912 503 Q HN 0.523 nan 8.270 nan 0.000 0.436 504 N N 0.733 119.735 118.700 0.504 0.000 2.109 504 N HA -0.134 4.605 4.740 -0.003 0.000 0.188 504 N C 1.389 177.067 175.510 0.281 0.000 1.034 504 N CA 0.995 54.324 53.050 0.465 0.000 0.846 504 N CB 0.132 38.830 38.487 0.352 0.000 1.010 504 N HN 0.306 nan 8.380 nan 0.000 0.425 505 E N -0.718 119.612 120.200 0.216 0.000 2.219 505 E HA -0.178 4.170 4.350 -0.003 0.000 0.198 505 E C 1.362 177.906 176.600 -0.094 0.000 0.998 505 E CA 1.016 57.440 56.400 0.040 0.000 0.818 505 E CB -0.108 29.585 29.700 -0.012 0.000 0.741 505 E HN 0.411 nan 8.360 nan 0.000 0.477 506 F N -1.939 117.985 119.950 -0.044 0.000 2.437 506 F HA 0.044 4.569 4.527 -0.003 0.000 0.288 506 F C 1.224 176.809 175.800 -0.358 0.000 1.085 506 F CA 0.447 58.265 58.000 -0.303 0.000 1.430 506 F CB 0.406 39.032 39.000 -0.624 0.000 1.120 506 F HN -0.051 nan 8.300 nan 0.000 0.556 507 Y N -1.245 119.280 120.300 0.375 0.000 2.527 507 Y HA 0.332 4.881 4.550 -0.002 0.000 0.247 507 Y C 2.112 178.101 175.900 0.150 0.000 1.138 507 Y CA -0.204 58.069 58.100 0.289 0.000 1.228 507 Y CB -0.573 38.137 38.460 0.417 0.000 1.252 507 Y HN -0.033 nan 8.280 nan 0.000 0.531 508 G N 0.585 109.530 108.800 0.242 0.000 2.505 508 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 508 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 508 G C 1.452 176.312 174.900 -0.067 0.000 1.145 508 G CA 1.180 46.298 45.100 0.031 0.000 0.761 508 G HN 0.212 nan 8.290 nan 0.000 0.571 509 E N -0.622 119.556 120.200 -0.035 0.000 2.511 509 E HA 0.072 4.420 4.350 -0.003 0.000 0.196 509 E C 1.586 178.141 176.600 -0.076 0.000 1.066 509 E CA 0.242 56.600 56.400 -0.069 0.000 0.871 509 E CB 0.523 30.179 29.700 -0.073 0.000 0.863 509 E HN 0.552 nan 8.360 nan 0.000 0.520 510 I N -0.988 119.555 120.570 -0.045 0.000 4.738 510 I HA 0.077 4.245 4.170 -0.003 0.000 0.315 510 I C -0.181 175.902 176.117 -0.057 0.000 1.214 510 I CA 0.016 61.291 61.300 -0.042 0.000 1.337 510 I CB 0.751 38.759 38.000 0.013 0.000 1.433 510 I HN -0.242 nan 8.210 nan 0.000 0.472 511 I N 2.285 122.810 120.570 -0.075 0.000 2.428 511 I HA 0.215 4.384 4.170 -0.003 0.000 0.289 511 I C -0.062 175.814 176.117 -0.402 0.000 1.019 511 I CA 0.065 61.217 61.300 -0.246 0.000 1.351 511 I CB 0.939 38.702 38.000 -0.395 0.000 1.412 511 I HN 0.068 nan 8.210 nan 0.000 0.513 512 T N 6.891 121.150 114.554 -0.491 0.000 2.743 512 T HA 0.379 4.727 4.350 -0.003 0.000 0.293 512 T C 0.036 174.551 174.700 -0.309 0.000 0.945 512 T CA -0.274 61.517 62.100 -0.515 0.000 1.030 512 T CB 0.176 68.650 68.868 -0.657 0.000 0.912 512 T HN 0.063 nan 8.240 nan 0.000 0.483 513 F N 2.367 122.201 119.950 -0.192 0.000 2.418 513 F HA 0.348 4.872 4.527 -0.004 0.000 0.341 513 F C 1.040 176.921 175.800 0.134 0.000 1.120 513 F CA -1.593 56.416 58.000 0.015 0.000 1.232 513 F CB 0.195 39.266 39.000 0.119 0.000 1.175 513 F HN 0.520 nan 8.300 nan 0.000 0.569 514 D N -0.250 120.443 120.400 0.490 0.000 2.387 514 D HA 0.335 4.973 4.640 -0.003 0.000 0.255 514 D C 1.166 177.647 176.300 0.301 0.000 1.081 514 D CA -0.472 53.780 54.000 0.421 0.000 0.994 514 D CB 1.365 42.486 40.800 0.534 0.000 1.127 514 D HN 0.269 nan 8.370 nan 0.000 0.513 515 V N -0.959 119.076 119.914 0.201 0.000 2.759 515 V HA -0.064 4.055 4.120 -0.003 0.000 0.256 515 V C 1.165 177.294 176.094 0.057 0.000 1.080 515 V CA 1.312 63.684 62.300 0.119 0.000 1.101 515 V CB -0.787 31.074 31.823 0.063 0.000 0.698 515 V HN 0.437 nan 8.190 nan 0.000 0.477 516 L N -0.139 121.106 121.223 0.037 0.000 2.857 516 L HA 0.282 4.620 4.340 -0.003 0.000 0.249 516 L C 2.191 179.049 176.870 -0.020 0.000 1.172 516 L CA 0.157 54.964 54.840 -0.055 0.000 0.980 516 L CB 0.165 42.129 42.059 -0.158 0.000 1.299 516 L HN 0.177 nan 8.230 nan 0.000 0.535 517 S N 1.374 117.132 115.700 0.098 0.000 2.419 517 S HA -0.132 4.336 4.470 -0.003 0.000 0.235 517 S C 1.618 176.212 174.600 -0.010 0.000 1.019 517 S CA 1.597 59.874 58.200 0.129 0.000 0.982 517 S CB -0.278 63.083 63.200 0.268 0.000 0.789 517 S HN 0.656 nan 8.310 nan 0.000 0.490 518 N N 1.010 119.724 118.700 0.025 0.000 2.434 518 N HA 0.028 4.766 4.740 -0.003 0.000 0.196 518 N C 0.804 176.322 175.510 0.013 0.000 1.183 518 N CA 0.071 53.183 53.050 0.104 0.000 0.849 518 N CB -0.197 38.394 38.487 0.174 0.000 0.992 518 N HN 0.296 nan 8.380 nan 0.000 0.460 519 I N 0.879 121.339 120.570 -0.184 0.000 3.728 519 I HA 0.094 4.262 4.170 -0.003 0.000 0.307 519 I C 1.657 177.263 176.117 -0.852 0.000 1.276 519 I CA 0.004 61.035 61.300 -0.447 0.000 1.285 519 I CB -0.270 37.568 38.000 -0.270 0.000 1.038 519 I HN -0.006 nan 8.210 nan 0.000 0.445 520 E N 0.498 120.278 120.200 -0.700 0.000 2.147 520 E HA -0.271 4.077 4.350 -0.003 0.000 0.199 520 E C 1.876 177.915 176.600 -0.934 0.000 1.005 520 E CA 2.148 58.100 56.400 -0.747 0.000 0.810 520 E CB -0.372 29.041 29.700 -0.479 0.000 0.736 520 E HN 0.709 nan 8.360 nan 0.000 0.460 521 W N 0.026 120.620 121.300 -1.176 0.000 2.341 521 W HA -0.146 4.513 4.660 -0.002 0.000 0.283 521 W C 1.769 178.034 176.519 -0.422 0.000 1.215 521 W CA 0.848 57.676 57.345 -0.863 0.000 1.211 521 W CB -0.760 28.193 29.460 -0.845 0.000 1.131 521 W HN 0.036 nan 8.180 nan 0.000 0.552 522 A N 2.271 124.285 122.820 -1.344 0.000 2.015 522 A HA -0.142 4.177 4.320 -0.003 0.000 0.219 522 A C 2.167 179.220 177.584 -0.886 0.000 1.163 522 A CA 1.437 52.749 52.037 -1.209 0.000 0.646 522 A CB -0.694 17.409 19.000 -1.495 0.000 0.806 522 A HN 0.469 nan 8.150 nan 0.000 0.448 523 R N -0.449 119.444 120.500 -1.013 0.000 2.310 523 R HA 0.274 4.612 4.340 -0.003 0.000 0.202 523 R C -0.342 175.748 176.300 -0.351 0.000 0.933 523 R CA 0.053 55.558 56.100 -0.990 0.000 1.054 523 R CB -0.299 29.285 30.300 -1.192 0.000 0.985 523 R HN 0.419 nan 8.270 nan 0.000 0.489 524 I N 3.770 124.176 120.570 -0.274 0.000 2.301 524 I HA 0.207 4.375 4.170 -0.003 0.000 0.292 524 I C -2.174 173.927 176.117 -0.026 0.000 1.046 524 I CA -2.575 58.605 61.300 -0.199 0.000 1.282 524 I CB 1.019 38.801 38.000 -0.363 0.000 1.409 524 I HN -0.269 nan 8.210 nan 0.000 0.484 525 P HA -0.035 nan 4.420 nan 0.000 0.265 525 P C 0.383 177.513 177.300 -0.283 0.000 1.187 525 P CA 0.231 63.173 63.100 -0.263 0.000 0.766 525 P CB 0.322 31.756 31.700 -0.443 0.000 0.820 526 H N 1.662 120.383 119.070 -0.583 0.000 2.518 526 H HA -0.113 4.441 4.556 -0.003 0.000 0.289 526 H C 1.534 176.940 175.328 0.129 0.000 1.051 526 H CA 0.630 56.550 56.048 -0.213 0.000 1.280 526 H CB -0.248 29.336 29.762 -0.296 0.000 1.380 526 H HN 0.546 nan 8.280 nan 0.000 0.566 527 F N -1.337 118.714 119.950 0.169 0.000 2.502 527 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 527 F C 1.037 176.786 175.800 -0.084 0.000 1.111 527 F CA 0.123 58.147 58.000 0.041 0.000 1.445 527 F CB -0.583 38.390 39.000 -0.045 0.000 1.081 527 F HN -0.059 nan 8.300 nan 0.000 0.558 528 Y N 0.092 120.337 120.300 -0.092 0.000 2.584 528 Y HA 0.104 4.652 4.550 -0.003 0.000 0.317 528 Y C -0.216 175.515 175.900 -0.282 0.000 1.208 528 Y CA -0.598 57.414 58.100 -0.147 0.000 1.299 528 Y CB -1.391 36.863 38.460 -0.344 0.000 1.047 528 Y HN 0.106 nan 8.280 nan 0.000 0.506 529 Y N -0.748 119.620 120.300 0.112 0.000 2.534 529 Y HA 0.334 4.882 4.550 -0.003 0.000 0.329 529 Y C 0.956 176.936 175.900 0.134 0.000 1.154 529 Y CA -1.685 56.489 58.100 0.122 0.000 1.192 529 Y CB 0.839 39.375 38.460 0.126 0.000 1.275 529 Y HN -0.090 nan 8.280 nan 0.000 0.491 530 N N 0.847 119.630 118.700 0.138 0.000 2.862 530 N HA -0.215 4.524 4.740 -0.003 0.000 0.246 530 N C -1.201 174.383 175.510 0.123 0.000 1.101 530 N CA 0.283 53.284 53.050 -0.081 0.000 0.679 530 N CB -1.679 36.744 38.487 -0.106 0.000 0.986 530 N HN 0.700 nan 8.380 nan 0.000 0.557 531 F N -1.988 118.005 119.950 0.071 0.000 2.943 531 F HA -0.361 4.165 4.527 -0.003 0.000 0.258 531 F C 1.093 177.089 175.800 0.326 0.000 0.995 531 F CA 1.391 59.495 58.000 0.174 0.000 0.896 531 F CB -1.966 37.026 39.000 -0.014 0.000 0.821 531 F HN 0.536 nan 8.300 nan 0.000 0.828 532 Y N -3.470 117.026 120.300 0.326 0.000 2.526 532 Y HA 0.377 4.925 4.550 -0.003 0.000 0.265 532 Y C 1.321 177.190 175.900 -0.051 0.000 1.092 532 Y CA 0.578 58.797 58.100 0.198 0.000 1.277 532 Y CB -0.683 37.846 38.460 0.115 0.000 1.228 532 Y HN -0.058 nan 8.280 nan 0.000 0.507 533 V N 2.381 122.282 119.914 -0.022 0.000 2.370 533 V HA -0.382 3.736 4.120 -0.003 0.000 0.252 533 V C 2.481 178.489 176.094 -0.143 0.000 1.068 533 V CA 2.619 64.796 62.300 -0.206 0.000 1.061 533 V CB -1.241 30.625 31.823 0.071 0.000 0.656 533 V HN 0.803 nan 8.190 nan 0.000 0.455 534 Y N 1.065 121.344 120.300 -0.035 0.000 2.241 534 Y HA -0.309 4.239 4.550 -0.003 0.000 0.286 534 Y C 2.292 178.122 175.900 -0.116 0.000 1.166 534 Y CA 1.722 59.763 58.100 -0.097 0.000 1.203 534 Y CB -0.899 37.441 38.460 -0.200 0.000 0.977 534 Y HN 0.323 nan 8.280 nan 0.000 0.529 535 Q N -0.461 118.773 119.800 -0.944 0.000 2.291 535 Q HA -0.168 4.170 4.340 -0.003 0.000 0.206 535 Q C 1.549 177.328 176.000 -0.369 0.000 0.976 535 Q CA 1.354 56.636 55.803 -0.869 0.000 0.875 535 Q CB -0.378 27.921 28.738 -0.732 0.000 0.927 535 Q HN 0.588 nan 8.270 nan 0.000 0.450 536 Y N 0.567 120.742 120.300 -0.209 0.000 2.200 536 Y HA -0.135 4.413 4.550 -0.003 0.000 0.290 536 Y C 2.467 178.278 175.900 -0.148 0.000 1.137 536 Y CA 0.584 58.618 58.100 -0.110 0.000 1.163 536 Y CB -0.991 37.465 38.460 -0.007 0.000 0.988 536 Y HN 0.130 nan 8.280 nan 0.000 0.518 537 A N 0.063 122.883 122.820 0.001 0.000 1.873 537 A HA -0.188 4.130 4.320 -0.003 0.000 0.215 537 A C 2.405 179.890 177.584 -0.166 0.000 1.186 537 A CA 2.613 54.595 52.037 -0.092 0.000 0.616 537 A CB -1.351 17.589 19.000 -0.100 0.000 0.823 537 A HN 0.509 nan 8.150 nan 0.000 0.442 538 T N -2.115 112.312 114.554 -0.212 0.000 2.684 538 T HA -0.039 4.309 4.350 -0.003 0.000 0.267 538 T C 1.982 176.531 174.700 -0.251 0.000 1.036 538 T CA 1.742 63.703 62.100 -0.231 0.000 1.148 538 T CB -1.287 67.424 68.868 -0.262 0.000 0.863 538 T HN 0.499 nan 8.240 nan 0.000 0.436 539 G N 1.564 110.191 108.800 -0.289 0.000 2.529 539 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.219 539 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.219 539 G C 1.530 176.349 174.900 -0.136 0.000 1.177 539 G CA 1.015 46.008 45.100 -0.179 0.000 0.773 539 G HN 0.588 nan 8.290 nan 0.000 0.573 540 I N 0.273 120.765 120.570 -0.130 0.000 2.315 540 I HA -0.068 4.100 4.170 -0.003 0.000 0.248 540 I C 2.618 178.605 176.117 -0.217 0.000 1.117 540 I CA 0.797 62.006 61.300 -0.152 0.000 1.404 540 I CB -0.047 37.879 38.000 -0.123 0.000 1.071 540 I HN 0.219 nan 8.210 nan 0.000 0.419 541 I N 0.766 121.194 120.570 -0.237 0.000 2.163 541 I HA -0.328 3.840 4.170 -0.003 0.000 0.243 541 I C 2.680 178.624 176.117 -0.289 0.000 1.085 541 I CA 1.507 62.632 61.300 -0.292 0.000 1.347 541 I CB -0.582 37.233 38.000 -0.308 0.000 1.044 541 I HN 0.302 nan 8.210 nan 0.000 0.408 542 A N 0.513 123.183 122.820 -0.250 0.000 1.902 542 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 542 A C 2.521 179.965 177.584 -0.233 0.000 1.181 542 A CA 1.869 53.734 52.037 -0.286 0.000 0.623 542 A CB -0.883 17.996 19.000 -0.202 0.000 0.818 542 A HN 0.445 nan 8.150 nan 0.000 0.443 543 A N -0.255 122.465 122.820 -0.166 0.000 1.877 543 A HA -0.039 4.279 4.320 -0.003 0.000 0.216 543 A C 2.173 179.595 177.584 -0.270 0.000 1.186 543 A CA 1.499 53.442 52.037 -0.158 0.000 0.620 543 A CB -0.595 18.305 19.000 -0.166 0.000 0.822 543 A HN 0.469 nan 8.150 nan 0.000 0.443 544 L N -1.009 120.004 121.223 -0.349 0.000 2.093 544 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 544 L C 2.838 179.497 176.870 -0.351 0.000 1.085 544 L CA 1.236 55.782 54.840 -0.489 0.000 0.755 544 L CB -0.731 41.029 42.059 -0.499 0.000 0.904 544 L HN 0.690 nan 8.230 nan 0.000 0.435 545 C N 0.112 119.225 119.300 -0.312 0.000 2.442 545 C HA -0.227 4.232 4.460 -0.003 0.000 0.279 545 C C 2.753 177.591 174.990 -0.252 0.000 1.237 545 C CA 0.553 59.392 59.018 -0.297 0.000 1.722 545 C CB -0.859 26.638 27.740 -0.404 0.000 2.056 545 C HN 0.442 nan 8.230 nan 0.000 0.469 546 F N 0.838 120.618 119.950 -0.284 0.000 2.087 546 F HA -0.126 4.399 4.527 -0.003 0.000 0.299 546 F C 2.137 177.733 175.800 -0.339 0.000 1.100 546 F CA 2.071 59.877 58.000 -0.323 0.000 1.226 546 F CB -1.294 37.424 39.000 -0.470 0.000 0.983 546 F HN 0.221 nan 8.300 nan 0.000 0.479 547 L N 0.326 121.450 121.223 -0.165 0.000 2.017 547 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 547 L C 2.299 179.131 176.870 -0.064 0.000 1.073 547 L CA 2.002 56.724 54.840 -0.197 0.000 0.745 547 L CB -1.064 40.823 42.059 -0.287 0.000 0.894 547 L HN 0.154 nan 8.230 nan 0.000 0.432 548 E N -0.066 120.118 120.200 -0.026 0.000 2.058 548 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 548 E C 2.158 178.769 176.600 0.018 0.000 0.997 548 E CA 1.765 58.212 56.400 0.078 0.000 0.801 548 E CB -0.147 29.608 29.700 0.092 0.000 0.746 548 E HN 0.481 nan 8.360 nan 0.000 0.450 549 K N -0.178 120.211 120.400 -0.018 0.000 2.063 549 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 549 K C 2.247 178.841 176.600 -0.010 0.000 1.048 549 K CA 1.609 57.888 56.287 -0.014 0.000 0.928 549 K CB -0.243 32.250 32.500 -0.012 0.000 0.713 549 K HN 0.239 nan 8.250 nan 0.000 0.442 550 I N 0.922 121.478 120.570 -0.024 0.000 2.286 550 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 550 I C 1.915 178.015 176.117 -0.029 0.000 1.104 550 I CA 1.045 62.322 61.300 -0.039 0.000 1.397 550 I CB -0.082 37.862 38.000 -0.093 0.000 1.072 550 I HN 0.077 nan 8.210 nan 0.000 0.417 551 L N 0.468 121.683 121.223 -0.014 0.000 2.456 551 L HA -0.101 4.237 4.340 -0.003 0.000 0.224 551 L C 1.304 178.171 176.870 -0.006 0.000 1.148 551 L CA 0.719 55.557 54.840 -0.004 0.000 0.825 551 L CB -0.457 41.617 42.059 0.026 0.000 0.937 551 L HN 0.317 nan 8.230 nan 0.000 0.450 552 N N 0.262 118.959 118.700 -0.005 0.000 2.184 552 N HA 0.032 4.770 4.740 -0.003 0.000 0.206 552 N C -0.291 175.213 175.510 -0.010 0.000 1.151 552 N CA 0.025 53.071 53.050 -0.008 0.000 0.878 552 N CB 0.250 38.733 38.487 -0.005 0.000 1.014 552 N HN 0.189 nan 8.380 nan 0.000 0.512 553 N N 1.476 120.170 118.700 -0.010 0.000 2.725 553 N HA -0.185 4.553 4.740 -0.003 0.000 0.251 553 N C -1.078 174.428 175.510 -0.007 0.000 1.031 553 N CA 0.613 53.657 53.050 -0.009 0.000 0.720 553 N CB -1.489 36.993 38.487 -0.010 0.000 0.930 553 N HN 0.375 nan 8.380 nan 0.000 0.543 554 E N 1.109 121.305 120.200 -0.006 0.000 2.259 554 E HA 0.193 4.541 4.350 -0.003 0.000 0.281 554 E C 0.920 177.518 176.600 -0.003 0.000 1.037 554 E CA 0.135 56.531 56.400 -0.007 0.000 0.854 554 E CB 0.624 30.318 29.700 -0.011 0.000 1.051 554 E HN 0.532 nan 8.360 nan 0.000 0.409 555 D N 3.898 124.295 120.400 -0.004 0.000 3.541 555 D HA -0.371 4.267 4.640 -0.003 0.000 0.160 555 D C -0.285 176.015 176.300 0.001 0.000 0.995 555 D CA 1.924 55.923 54.000 -0.002 0.000 0.931 555 D CB -0.730 40.069 40.800 -0.002 0.000 0.465 555 D HN 0.715 nan 8.370 nan 0.000 0.432 556 N N -0.008 118.695 118.700 0.005 0.000 3.044 556 N HA 0.624 5.362 4.740 -0.003 0.000 0.254 556 N C 0.308 175.832 175.510 0.023 0.000 1.253 556 N CA -0.268 52.787 53.050 0.008 0.000 0.944 556 N CB 1.686 40.174 38.487 0.002 0.000 1.217 556 N HN 0.626 nan 8.380 nan 0.000 0.498 557 A N 1.307 124.145 122.820 0.029 0.000 1.898 557 A HA -0.071 4.247 4.320 -0.003 0.000 0.214 557 A C 1.929 179.557 177.584 0.073 0.000 1.183 557 A CA 0.465 52.541 52.037 0.065 0.000 0.622 557 A CB -0.419 18.611 19.000 0.049 0.000 0.824 557 A HN 0.527 nan 8.150 nan 0.000 0.444 558 L N 0.961 122.202 121.223 0.030 0.000 2.012 558 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 558 L C 1.862 178.739 176.870 0.011 0.000 1.073 558 L CA 2.230 57.083 54.840 0.021 0.000 0.748 558 L CB -0.987 41.071 42.059 -0.001 0.000 0.891 558 L HN 0.374 nan 8.230 nan 0.000 0.431 559 N N -0.841 117.857 118.700 -0.004 0.000 2.149 559 N HA -0.163 4.575 4.740 -0.003 0.000 0.188 559 N C 1.885 177.372 175.510 -0.039 0.000 1.019 559 N CA 1.565 54.594 53.050 -0.034 0.000 0.857 559 N CB -0.236 38.234 38.487 -0.028 0.000 0.997 559 N HN 0.378 nan 8.380 nan 0.000 0.426 560 S N 0.303 116.014 115.700 0.020 0.000 2.368 560 S HA -0.140 4.329 4.470 -0.003 0.000 0.225 560 S C 1.782 176.402 174.600 0.032 0.000 1.030 560 S CA 0.668 58.909 58.200 0.068 0.000 0.999 560 S CB -0.340 62.954 63.200 0.157 0.000 0.844 560 S HN 0.423 nan 8.310 nan 0.000 0.459 561 Y N 1.923 122.093 120.300 -0.216 0.000 2.181 561 Y HA -0.087 4.461 4.550 -0.003 0.000 0.288 561 Y C 1.848 177.564 175.900 -0.307 0.000 1.146 561 Y CA 0.985 58.738 58.100 -0.578 0.000 1.164 561 Y CB -0.560 37.528 38.460 -0.620 0.000 0.982 561 Y HN 0.100 nan 8.280 nan 0.000 0.515 562 L N 0.822 121.863 121.223 -0.303 0.000 2.046 562 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 562 L C 2.011 178.597 176.870 -0.473 0.000 1.077 562 L CA 1.601 56.168 54.840 -0.455 0.000 0.747 562 L CB -1.543 40.318 42.059 -0.330 0.000 0.896 562 L HN 0.283 nan 8.230 nan 0.000 0.432 563 N N -0.989 117.538 118.700 -0.288 0.000 2.188 563 N HA -0.210 4.528 4.740 -0.003 0.000 0.184 563 N C 1.787 177.182 175.510 -0.191 0.000 1.018 563 N CA 0.976 53.883 53.050 -0.238 0.000 0.858 563 N CB -0.440 37.971 38.487 -0.125 0.000 0.989 563 N HN 0.341 nan 8.380 nan 0.000 0.426 564 F N 1.557 121.327 119.950 -0.300 0.000 2.134 564 F HA -0.059 4.466 4.527 -0.003 0.000 0.299 564 F C 1.879 177.494 175.800 -0.308 0.000 1.097 564 F CA 1.165 59.010 58.000 -0.258 0.000 1.264 564 F CB -0.353 38.465 39.000 -0.302 0.000 1.001 564 F HN -0.053 nan 8.300 nan 0.000 0.479 565 L N 0.271 121.101 121.223 -0.654 0.000 2.131 565 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 565 L C 2.008 178.748 176.870 -0.216 0.000 1.092 565 L CA 1.457 55.917 54.840 -0.632 0.000 0.759 565 L CB -0.660 41.161 42.059 -0.398 0.000 0.903 565 L HN 0.135 nan 8.230 nan 0.000 0.435 566 K N -0.704 119.524 120.400 -0.286 0.000 2.487 566 K HA 0.050 4.368 4.320 -0.003 0.000 0.192 566 K C 1.744 178.270 176.600 -0.124 0.000 1.027 566 K CA 0.164 56.355 56.287 -0.161 0.000 1.054 566 K CB 0.209 32.445 32.500 -0.439 0.000 0.824 566 K HN 0.120 nan 8.250 nan 0.000 0.510 567 S N 0.350 115.948 115.700 -0.171 0.000 2.501 567 S HA 0.082 4.550 4.470 -0.003 0.000 0.220 567 S C 1.315 175.867 174.600 -0.081 0.000 0.997 567 S CA 0.339 58.458 58.200 -0.135 0.000 0.919 567 S CB 0.103 63.213 63.200 -0.149 0.000 0.778 567 S HN 0.621 nan 8.310 nan 0.000 0.523 568 G N 1.681 110.471 108.800 -0.017 0.000 2.652 568 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.318 568 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.318 568 G C 0.488 175.408 174.900 0.033 0.000 1.295 568 G CA 0.086 45.209 45.100 0.038 0.000 0.999 568 G HN 0.873 nan 8.290 nan 0.000 0.548 569 G N -0.760 108.033 108.800 -0.011 0.000 4.291 569 G HA2 0.542 4.500 3.960 -0.003 0.000 0.304 569 G HA3 0.542 4.500 3.960 -0.003 0.000 0.304 569 G C 1.138 176.050 174.900 0.020 0.000 1.264 569 G CA 1.312 46.434 45.100 0.036 0.000 1.039 569 G HN 1.594 nan 8.290 nan 0.000 0.578 570 S N -1.272 114.349 115.700 -0.130 0.000 2.561 570 S HA 0.111 4.579 4.470 -0.003 0.000 0.225 570 S C 0.423 174.583 174.600 -0.733 0.000 0.977 570 S CA 0.186 58.244 58.200 -0.238 0.000 0.926 570 S CB 0.549 63.632 63.200 -0.195 0.000 0.769 570 S HN 0.334 nan 8.310 nan 0.000 0.533 571 D N -0.830 118.974 120.400 -0.994 0.000 2.692 571 D HA 0.432 5.071 4.640 -0.003 0.000 0.303 571 D C -1.247 174.389 176.300 -1.107 0.000 1.278 571 D CA -1.142 51.892 54.000 -1.610 0.000 0.852 571 D CB 0.672 41.060 40.800 -0.686 0.000 1.375 571 D HN -0.016 nan 8.370 nan 0.000 0.453 572 F N 1.336 120.959 119.950 -0.544 0.000 2.602 572 F HA 0.129 4.654 4.527 -0.003 0.000 0.367 572 F C -0.769 174.949 175.800 -0.136 0.000 1.126 572 F CA -0.993 56.943 58.000 -0.107 0.000 1.321 572 F CB -0.037 38.921 39.000 -0.070 0.000 1.094 572 F HN 0.201 nan 8.300 nan 0.000 0.594 573 P HA -0.199 nan 4.420 nan 0.000 0.216 573 P C 1.724 179.022 177.300 -0.005 0.000 1.150 573 P CA 1.697 64.798 63.100 0.002 0.000 0.843 573 P CB 0.163 31.734 31.700 -0.216 0.000 0.787 574 L N -0.626 120.542 121.223 -0.092 0.000 2.093 574 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 574 L C 2.705 179.584 176.870 0.016 0.000 1.085 574 L CA 1.302 56.121 54.840 -0.035 0.000 0.755 574 L CB -0.956 41.061 42.059 -0.071 0.000 0.904 574 L HN -0.060 nan 8.230 nan 0.000 0.435 575 E N 0.544 120.760 120.200 0.026 0.000 2.077 575 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 575 E C 2.292 178.904 176.600 0.019 0.000 0.989 575 E CA 1.229 57.640 56.400 0.018 0.000 0.800 575 E CB -0.223 29.487 29.700 0.017 0.000 0.746 575 E HN 0.501 nan 8.360 nan 0.000 0.452 576 I N 0.872 121.461 120.570 0.031 0.000 2.208 576 I HA -0.295 3.874 4.170 -0.003 0.000 0.245 576 I C 2.441 178.674 176.117 0.192 0.000 1.097 576 I CA 0.951 62.303 61.300 0.087 0.000 1.363 576 I CB -0.217 37.859 38.000 0.126 0.000 1.051 576 I HN 0.068 nan 8.210 nan 0.000 0.413 577 L N 0.045 121.382 121.223 0.191 0.000 2.056 577 L HA -0.202 4.136 4.340 -0.003 0.000 0.207 577 L C 2.634 179.549 176.870 0.074 0.000 1.078 577 L CA 1.257 56.195 54.840 0.164 0.000 0.749 577 L CB -0.570 41.547 42.059 0.097 0.000 0.901 577 L HN 0.168 nan 8.230 nan 0.000 0.433 578 K N 0.553 120.976 120.400 0.038 0.000 2.009 578 K HA -0.222 4.096 4.320 -0.003 0.000 0.210 578 K C 2.101 178.715 176.600 0.023 0.000 1.049 578 K CA 1.567 57.860 56.287 0.010 0.000 0.929 578 K CB -0.106 32.395 32.500 0.000 0.000 0.714 578 K HN 0.249 nan 8.250 nan 0.000 0.440 579 K N 0.183 120.604 120.400 0.035 0.000 2.173 579 K HA -0.112 4.206 4.320 -0.003 0.000 0.207 579 K C 1.677 178.312 176.600 0.059 0.000 1.046 579 K CA 1.430 57.736 56.287 0.032 0.000 0.929 579 K CB -0.056 32.456 32.500 0.020 0.000 0.720 579 K HN 0.008 nan 8.250 nan 0.000 0.453 580 S N -0.769 115.000 115.700 0.114 0.000 2.597 580 S HA 0.154 4.622 4.470 -0.003 0.000 0.224 580 S C 0.932 175.619 174.600 0.145 0.000 0.955 580 S CA 0.422 58.733 58.200 0.186 0.000 0.933 580 S CB 0.943 64.371 63.200 0.380 0.000 0.788 580 S HN 0.593 nan 8.310 nan 0.000 0.488 581 G N 0.978 109.801 108.800 0.039 0.000 2.176 581 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.253 581 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.253 581 G C -0.275 174.555 174.900 -0.117 0.000 0.979 581 G CA -0.374 44.711 45.100 -0.024 0.000 0.641 581 G HN 0.377 nan 8.290 nan 0.000 0.530 582 L N 1.807 122.930 121.223 -0.167 0.000 2.277 582 L HA 0.530 4.868 4.340 -0.003 0.000 0.284 582 L C -0.378 176.410 176.870 -0.137 0.000 1.028 582 L CA -0.819 53.871 54.840 -0.248 0.000 0.835 582 L CB 1.686 43.483 42.059 -0.436 0.000 1.215 582 L HN 0.169 nan 8.230 nan 0.000 0.425 583 D N 4.121 124.453 120.400 -0.113 0.000 2.485 583 D HA 0.137 4.775 4.640 -0.003 0.000 0.221 583 D C 0.959 177.216 176.300 -0.072 0.000 1.112 583 D CA -0.307 53.649 54.000 -0.073 0.000 0.911 583 D CB 0.854 41.620 40.800 -0.057 0.000 1.019 583 D HN 0.303 nan 8.370 nan 0.000 0.516 584 M N 1.719 121.287 119.600 -0.054 0.000 2.549 584 M HA 0.041 4.519 4.480 -0.003 0.000 0.260 584 M C 1.857 178.141 176.300 -0.027 0.000 1.076 584 M CA 0.381 55.659 55.300 -0.037 0.000 1.090 584 M CB -0.819 31.794 32.600 0.021 0.000 1.418 584 M HN 0.374 nan 8.290 nan 0.000 0.486 585 G N 0.521 109.304 108.800 -0.029 0.000 2.598 585 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.215 585 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.215 585 G C 0.966 175.847 174.900 -0.032 0.000 1.131 585 G CA 1.089 46.173 45.100 -0.026 0.000 0.785 585 G HN 0.537 nan 8.290 nan 0.000 0.539 586 T N -4.412 110.116 114.554 -0.043 0.000 2.718 586 T HA 0.465 4.813 4.350 -0.003 0.000 0.267 586 T C 0.671 175.336 174.700 -0.060 0.000 0.957 586 T CA -0.233 61.840 62.100 -0.046 0.000 1.025 586 T CB 1.757 70.597 68.868 -0.046 0.000 1.355 586 T HN -0.159 nan 8.240 nan 0.000 0.572 587 V N 0.561 120.440 119.914 -0.058 0.000 3.644 587 V HA 0.159 4.277 4.120 -0.003 0.000 0.267 587 V C 2.216 178.259 176.094 -0.085 0.000 1.277 587 V CA 0.671 62.933 62.300 -0.063 0.000 1.096 587 V CB -0.481 31.321 31.823 -0.034 0.000 0.828 587 V HN 0.871 nan 8.190 nan 0.000 0.446 588 E N 0.944 121.092 120.200 -0.086 0.000 2.038 588 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 588 E C -0.532 175.981 176.600 -0.144 0.000 1.000 588 E CA 1.930 58.272 56.400 -0.097 0.000 0.803 588 E CB -1.027 28.620 29.700 -0.089 0.000 0.750 588 E HN 0.523 nan 8.360 nan 0.000 0.448 589 P HA -0.160 nan 4.420 nan 0.000 0.215 589 P C 1.426 178.559 177.300 -0.279 0.000 1.153 589 P CA 1.019 63.975 63.100 -0.240 0.000 0.853 589 P CB 0.046 31.595 31.700 -0.252 0.000 0.788 590 I N -0.859 119.532 120.570 -0.298 0.000 2.493 590 I HA -0.257 3.911 4.170 -0.003 0.000 0.254 590 I C 2.040 177.845 176.117 -0.520 0.000 1.160 590 I CA 1.421 62.429 61.300 -0.488 0.000 1.445 590 I CB -0.128 37.574 38.000 -0.497 0.000 1.086 590 I HN -0.027 nan 8.210 nan 0.000 0.433 591 Q N 0.120 119.784 119.800 -0.225 0.000 2.123 591 Q HA -0.170 4.168 4.340 -0.003 0.000 0.199 591 Q C 2.047 178.022 176.000 -0.041 0.000 0.966 591 Q CA 0.865 56.638 55.803 -0.050 0.000 0.845 591 Q CB 0.023 28.760 28.738 -0.001 0.000 0.907 591 Q HN 0.299 nan 8.270 nan 0.000 0.439 592 K N 0.658 120.994 120.400 -0.107 0.000 2.097 592 K HA -0.060 4.259 4.320 -0.003 0.000 0.205 592 K C 1.952 178.513 176.600 -0.066 0.000 1.050 592 K CA 1.093 57.333 56.287 -0.077 0.000 0.938 592 K CB -0.319 32.108 32.500 -0.122 0.000 0.718 592 K HN 0.157 nan 8.250 nan 0.000 0.442 593 A N 0.846 123.554 122.820 -0.187 0.000 1.858 593 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 593 A C 2.032 179.623 177.584 0.012 0.000 1.190 593 A CA 1.320 53.241 52.037 -0.194 0.000 0.617 593 A CB -0.741 18.017 19.000 -0.403 0.000 0.827 593 A HN 0.164 nan 8.150 nan 0.000 0.443 594 F N 0.192 120.131 119.950 -0.018 0.000 2.161 594 F HA -0.215 4.310 4.527 -0.003 0.000 0.300 594 F C 2.764 178.587 175.800 0.040 0.000 1.089 594 F CA 0.336 58.346 58.000 0.016 0.000 1.282 594 F CB -1.530 37.474 39.000 0.006 0.000 1.010 594 F HN 0.265 nan 8.300 nan 0.000 0.485 595 C N -0.422 119.008 119.300 0.216 0.000 2.413 595 C HA -0.256 4.202 4.460 -0.003 0.000 0.277 595 C C 2.754 177.819 174.990 0.125 0.000 1.228 595 C CA 0.856 59.951 59.018 0.129 0.000 1.731 595 C CB -1.547 26.241 27.740 0.081 0.000 2.042 595 C HN 0.492 nan 8.230 nan 0.000 0.468 596 F N 1.335 121.287 119.950 0.003 0.000 2.126 596 F HA -0.165 4.360 4.527 -0.003 0.000 0.299 596 F C 2.085 177.885 175.800 0.000 0.000 1.096 596 F CA 1.809 59.800 58.000 -0.015 0.000 1.255 596 F CB -0.281 38.692 39.000 -0.045 0.000 0.997 596 F HN 0.172 nan 8.300 nan 0.000 0.479 597 I N -0.001 120.747 120.570 0.297 0.000 2.202 597 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 597 I C 2.341 178.498 176.117 0.066 0.000 1.091 597 I CA 1.566 62.979 61.300 0.188 0.000 1.368 597 I CB -0.563 37.548 38.000 0.185 0.000 1.058 597 I HN 0.122 nan 8.210 nan 0.000 0.410 598 E N 1.622 121.863 120.200 0.069 0.000 2.085 598 E HA -0.290 4.058 4.350 -0.003 0.000 0.194 598 E C 2.140 178.724 176.600 -0.026 0.000 0.994 598 E CA 1.646 58.060 56.400 0.022 0.000 0.801 598 E CB -0.145 29.569 29.700 0.024 0.000 0.743 598 E HN 0.230 nan 8.360 nan 0.000 0.453 599 K N -0.085 120.271 120.400 -0.073 0.000 2.057 599 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 599 K C 1.888 178.406 176.600 -0.137 0.000 1.049 599 K CA 1.273 57.486 56.287 -0.123 0.000 0.931 599 K CB 0.046 32.427 32.500 -0.198 0.000 0.714 599 K HN -0.016 nan 8.250 nan 0.000 0.440 600 K N 0.607 120.904 120.400 -0.171 0.000 2.103 600 K HA -0.040 4.278 4.320 -0.003 0.000 0.204 600 K C 2.141 178.717 176.600 -0.039 0.000 1.052 600 K CA 0.847 57.053 56.287 -0.135 0.000 0.945 600 K CB -0.131 32.282 32.500 -0.145 0.000 0.722 600 K HN 0.257 nan 8.250 nan 0.000 0.443 601 I N 1.344 121.911 120.570 -0.006 0.000 2.226 601 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 601 I C 2.435 178.566 176.117 0.024 0.000 1.100 601 I CA 1.369 62.694 61.300 0.043 0.000 1.374 601 I CB -0.233 37.806 38.000 0.065 0.000 1.057 601 I HN 0.228 nan 8.210 nan 0.000 0.413 602 Q N 0.464 120.260 119.800 -0.007 0.000 2.079 602 Q HA -0.202 4.136 4.340 -0.003 0.000 0.200 602 Q C 2.122 178.113 176.000 -0.015 0.000 0.974 602 Q CA 1.343 57.138 55.803 -0.014 0.000 0.840 602 Q CB -0.057 28.665 28.738 -0.027 0.000 0.898 602 Q HN 0.504 nan 8.270 nan 0.000 0.430 603 E N 0.503 120.687 120.200 -0.027 0.000 2.070 603 E HA -0.239 4.109 4.350 -0.003 0.000 0.197 603 E C 2.004 178.605 176.600 0.002 0.000 1.004 603 E CA 1.161 57.548 56.400 -0.021 0.000 0.805 603 E CB -0.170 29.508 29.700 -0.037 0.000 0.744 603 E HN 0.187 nan 8.360 nan 0.000 0.451 604 L N 0.741 121.976 121.223 0.021 0.000 2.046 604 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 604 L C 2.397 179.288 176.870 0.036 0.000 1.077 604 L CA 1.774 56.643 54.840 0.048 0.000 0.747 604 L CB -0.609 41.510 42.059 0.100 0.000 0.896 604 L HN -0.050 nan 8.230 nan 0.000 0.432 605 S N -0.886 114.830 115.700 0.027 0.000 2.383 605 S HA -0.156 4.312 4.470 -0.003 0.000 0.229 605 S C 1.828 176.427 174.600 -0.002 0.000 1.030 605 S CA 1.413 59.618 58.200 0.008 0.000 1.002 605 S CB -0.447 62.753 63.200 -0.000 0.000 0.829 605 S HN 0.778 nan 8.310 nan 0.000 0.467 606 S N 0.116 115.814 115.700 -0.002 0.000 2.614 606 S HA 0.336 4.804 4.470 -0.003 0.000 0.230 606 S C 1.239 175.839 174.600 -0.001 0.000 0.952 606 S CA -0.306 57.890 58.200 -0.006 0.000 0.949 606 S CB -0.069 63.126 63.200 -0.010 0.000 0.786 606 S HN 0.463 nan 8.310 nan 0.000 0.478 607 L N 0.598 121.824 121.223 0.006 0.000 2.354 607 L HA 0.241 4.579 4.340 -0.003 0.000 0.212 607 L C 0.665 177.540 176.870 0.007 0.000 1.091 607 L CA 0.181 55.026 54.840 0.009 0.000 0.828 607 L CB -0.119 41.951 42.059 0.019 0.000 0.973 607 L HN 0.338 nan 8.230 nan 0.000 0.461 608 I N 0.000 120.573 120.570 0.004 0.000 2.984 608 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 608 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 608 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494