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 4cgt_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPDTAVTNKQ SFSTDVIYQV FTDRFLDGNP SNNPTGAAYD ATcSNLKLYc DATA SEQUENCE GGDWQGLINK INDNYFSDLG VTALWISQPV ENIFATINYS GVTNTAYHGY DATA SEQUENCE WARDFKKTNP YFGTMADFQN LITTAHAKGI KIVIDFAPNH TSPAXXXXXX DATA SEQUENCE DAENGRLYDN GTLVGGYTND TNGYFHHNGG SDFSSLENGI YKNLYDLADF DATA SEQUENCE NHNNATIDKY FKDAIKLWLD MGVDGIRVDA VKHMPLGWQK SWMSSIYAHK DATA SEQUENCE PVFTFGEWFL GSAASDADNT DFANKSGMSL LDFRFNSAVR NVFRDNTSNM DATA SEQUENCE YALDSMINST ATDYNQVNDQ VTFIDNHDMD RFKTSAVNNR RLEQALAFTL DATA SEQUENCE TSRGVPAIYY GTEQYLTGNG DPDNRAKMPS FSKSTTAFNV ISKLAPLRKS DATA SEQUENCE NPAIAYGSTQ QRWINNDVYV YERKFGKSVA VVAVNRNLST SASITGLSTS DATA SEQUENCE LPTGSYTDVL GGVLNGNNIT STNGSINNFT LAAGATAVWQ YTTAETTPTI DATA SEQUENCE GHVGPVMGKP GNVVTIDGRG FGSTKGTVYF GTTAVTGAAI TSWEDTQIKV DATA SEQUENCE TIPSVAAGNY AVKVAASGVN SNAYNNFTIL TGDQVTVRFV VNNASTTLGQ DATA SEQUENCE NLYLTGNVAE LGNWSTGSTA IGPAFNQVIH QYPTWYYDVS VPAGKQLEFK DATA SEQUENCE FFKKNGSTIT WESGSNHTFT TPASGTATVT VNWQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.277 176.300 -0.038 0.000 2.045 1 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 2 P HA 0.152 nan 4.420 nan 0.000 0.276 2 P C 0.833 178.092 177.300 -0.068 0.000 1.252 2 P CA -0.342 62.725 63.100 -0.055 0.000 0.802 2 P CB 0.809 32.474 31.700 -0.057 0.000 1.035 3 D N -0.212 120.150 120.400 -0.064 0.000 2.149 3 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 3 D C 0.980 177.220 176.300 -0.100 0.000 0.990 3 D CA 1.900 55.863 54.000 -0.061 0.000 0.839 3 D CB -1.438 39.358 40.800 -0.007 0.000 0.948 3 D HN 0.253 nan 8.370 nan 0.000 0.460 4 T N 1.250 115.743 114.554 -0.102 0.000 2.684 4 T HA 0.012 4.360 4.350 -0.002 0.000 0.267 4 T C 1.300 175.910 174.700 -0.150 0.000 1.036 4 T CA 1.350 63.371 62.100 -0.131 0.000 1.148 4 T CB -0.694 68.112 68.868 -0.104 0.000 0.863 4 T HN 0.530 nan 8.240 nan 0.000 0.436 5 A N 1.625 124.370 122.820 -0.125 0.000 2.616 5 A HA 0.099 4.418 4.320 -0.002 0.000 0.234 5 A C 1.833 179.313 177.584 -0.174 0.000 1.024 5 A CA 0.123 52.083 52.037 -0.129 0.000 0.758 5 A CB -0.158 18.779 19.000 -0.105 0.000 0.939 5 A HN 0.271 nan 8.150 nan 0.000 0.510 6 V N 3.329 123.138 119.914 -0.175 0.000 2.527 6 V HA -0.241 3.878 4.120 -0.002 0.000 0.255 6 V C 2.322 178.254 176.094 -0.269 0.000 1.081 6 V CA 3.112 65.279 62.300 -0.222 0.000 1.092 6 V CB -0.996 30.718 31.823 -0.183 0.000 0.673 6 V HN 1.064 nan 8.190 nan 0.000 0.470 7 T N 0.321 114.743 114.554 -0.221 0.000 2.720 7 T HA -0.191 4.157 4.350 -0.002 0.000 0.268 7 T C 1.241 175.841 174.700 -0.165 0.000 1.037 7 T CA 1.430 63.413 62.100 -0.194 0.000 1.144 7 T CB -0.558 68.230 68.868 -0.132 0.000 0.864 7 T HN 0.556 nan 8.240 nan 0.000 0.444 8 N N 1.957 120.554 118.700 -0.172 0.000 2.736 8 N HA -0.011 4.728 4.740 -0.002 0.000 0.307 8 N C 0.821 176.231 175.510 -0.168 0.000 1.212 8 N CA 0.187 53.145 53.050 -0.153 0.000 1.158 8 N CB -0.075 38.312 38.487 -0.167 0.000 1.460 8 N HN 0.362 nan 8.380 nan 0.000 0.514 9 K N 0.776 121.139 120.400 -0.063 0.000 2.362 9 K HA -0.092 4.226 4.320 -0.002 0.000 0.200 9 K C 0.814 177.553 176.600 0.232 0.000 1.046 9 K CA 0.883 57.220 56.287 0.083 0.000 0.952 9 K CB 0.317 32.878 32.500 0.102 0.000 0.753 9 K HN 0.431 nan 8.250 nan 0.000 0.466 10 Q N -0.452 119.431 119.800 0.139 0.000 2.392 10 Q HA 0.131 4.469 4.340 -0.002 0.000 0.203 10 Q C -0.134 176.026 176.000 0.266 0.000 0.917 10 Q CA 0.107 56.041 55.803 0.217 0.000 0.939 10 Q CB 1.250 30.058 28.738 0.116 0.000 1.063 10 Q HN -0.085 nan 8.270 nan 0.000 0.516 11 S N -0.964 114.771 115.700 0.058 0.000 2.614 11 S HA 0.473 4.942 4.470 -0.002 0.000 0.288 11 S C -0.915 173.436 174.600 -0.416 0.000 1.137 11 S CA -0.581 57.492 58.200 -0.212 0.000 0.992 11 S CB 0.275 63.305 63.200 -0.284 0.000 1.026 11 S HN 0.177 nan 8.310 nan 0.000 0.486 12 F N 2.046 121.459 119.950 -0.896 0.000 2.706 12 F HA 0.259 4.784 4.527 -0.002 0.000 0.308 12 F C 2.280 177.712 175.800 -0.613 0.000 1.095 12 F CA 0.009 57.535 58.000 -0.790 0.000 1.244 12 F CB 0.205 38.521 39.000 -1.140 0.000 1.063 12 F HN 0.522 nan 8.300 nan 0.000 0.582 13 S N -0.264 115.146 115.700 -0.482 0.000 2.423 13 S HA -0.237 4.232 4.470 -0.002 0.000 0.238 13 S C 2.145 176.509 174.600 -0.393 0.000 1.028 13 S CA 2.125 60.084 58.200 -0.402 0.000 1.000 13 S CB -0.650 62.309 63.200 -0.403 0.000 0.797 13 S HN 0.564 nan 8.310 nan 0.000 0.487 14 T N -0.914 113.400 114.554 -0.399 0.000 3.107 14 T HA 0.141 4.489 4.350 -0.002 0.000 0.249 14 T C 0.229 174.761 174.700 -0.280 0.000 1.096 14 T CA -0.191 61.694 62.100 -0.359 0.000 1.012 14 T CB 0.005 68.672 68.868 -0.334 0.000 0.977 14 T HN 0.188 nan 8.240 nan 0.000 0.527 15 D N 0.580 120.816 120.400 -0.273 0.000 2.487 15 D HA 0.556 5.195 4.640 -0.002 0.000 0.262 15 D C -0.910 175.320 176.300 -0.118 0.000 1.130 15 D CA -0.574 53.303 54.000 -0.205 0.000 1.038 15 D CB 2.315 42.962 40.800 -0.254 0.000 1.142 15 D HN -0.002 nan 8.370 nan 0.000 0.575 16 V N 1.200 121.081 119.914 -0.054 0.000 2.577 16 V HA 0.327 4.446 4.120 -0.002 0.000 0.303 16 V C -0.264 175.877 176.094 0.079 0.000 1.042 16 V CA -0.623 61.677 62.300 -0.000 0.000 0.872 16 V CB 1.905 33.720 31.823 -0.013 0.000 0.998 16 V HN 0.343 nan 8.190 nan 0.000 0.423 17 I N 4.630 125.285 120.570 0.142 0.000 2.359 17 I HA 0.365 4.534 4.170 -0.002 0.000 0.294 17 I C -1.088 175.192 176.117 0.271 0.000 0.987 17 I CA -0.697 60.749 61.300 0.242 0.000 1.225 17 I CB 1.361 39.547 38.000 0.310 0.000 1.366 17 I HN 0.599 nan 8.210 nan 0.000 0.466 18 Y N 6.406 126.771 120.300 0.109 0.000 2.491 18 Y HA 0.227 4.776 4.550 -0.002 0.000 0.334 18 Y C 0.220 176.153 175.900 0.056 0.000 0.969 18 Y CA -0.351 57.776 58.100 0.045 0.000 1.241 18 Y CB 0.663 39.062 38.460 -0.101 0.000 1.105 18 Y HN 0.502 nan 8.280 nan 0.000 0.503 19 Q N 5.002 124.664 119.800 -0.231 0.000 2.296 19 Q HA 0.466 4.805 4.340 -0.002 0.000 0.262 19 Q C -1.554 174.216 176.000 -0.382 0.000 0.981 19 Q CA -0.250 55.294 55.803 -0.431 0.000 0.905 19 Q CB 1.074 29.474 28.738 -0.562 0.000 1.186 19 Q HN 0.608 nan 8.270 nan 0.000 0.399 20 V N 5.747 125.460 119.914 -0.335 0.000 2.711 20 V HA 0.352 4.470 4.120 -0.002 0.000 0.304 20 V C -1.576 174.354 176.094 -0.274 0.000 1.097 20 V CA -0.717 61.415 62.300 -0.279 0.000 0.906 20 V CB 1.441 33.096 31.823 -0.279 0.000 1.015 20 V HN 0.742 nan 8.190 nan 0.000 0.427 21 F N 5.554 125.170 119.950 -0.556 0.000 2.487 21 F HA 0.294 4.819 4.527 -0.002 0.000 0.364 21 F C 1.945 177.577 175.800 -0.279 0.000 1.126 21 F CA 0.885 58.683 58.000 -0.338 0.000 1.135 21 F CB 1.117 39.996 39.000 -0.202 0.000 1.127 21 F HN 0.754 nan 8.300 nan 0.000 0.559 22 T N 1.406 115.842 114.554 -0.196 0.000 2.649 22 T HA -0.342 4.007 4.350 -0.002 0.000 0.268 22 T C 1.700 176.483 174.700 0.137 0.000 1.036 22 T CA 2.095 64.112 62.100 -0.137 0.000 1.157 22 T CB -0.276 68.223 68.868 -0.616 0.000 0.861 22 T HN 0.599 nan 8.240 nan 0.000 0.445 23 D N 0.380 120.967 120.400 0.312 0.000 2.218 23 D HA -0.079 4.560 4.640 -0.002 0.000 0.204 23 D C 1.977 178.448 176.300 0.284 0.000 0.976 23 D CA 0.681 54.936 54.000 0.424 0.000 0.853 23 D CB 0.111 41.221 40.800 0.517 0.000 0.939 23 D HN 0.116 nan 8.370 nan 0.000 0.481 24 R N -0.633 119.990 120.500 0.205 0.000 2.359 24 R HA 0.092 4.430 4.340 -0.002 0.000 0.231 24 R C 0.833 177.218 176.300 0.143 0.000 0.913 24 R CA -0.107 56.065 56.100 0.120 0.000 1.075 24 R CB -0.248 30.078 30.300 0.044 0.000 1.087 24 R HN 0.289 nan 8.270 nan 0.000 0.515 25 F N 0.044 120.000 119.950 0.010 0.000 2.293 25 F HA 0.320 4.846 4.527 -0.002 0.000 0.272 25 F C 0.431 176.362 175.800 0.219 0.000 1.053 25 F CA 0.420 58.485 58.000 0.108 0.000 1.152 25 F CB 0.490 39.581 39.000 0.152 0.000 1.119 25 F HN -0.205 nan 8.300 nan 0.000 0.564 26 L N 1.382 122.762 121.223 0.261 0.000 2.476 26 L HA 0.226 4.565 4.340 -0.002 0.000 0.269 26 L C -1.492 175.464 176.870 0.143 0.000 0.965 26 L CA -0.542 54.359 54.840 0.102 0.000 0.845 26 L CB 1.477 43.527 42.059 -0.015 0.000 1.259 26 L HN 0.074 nan 8.230 nan 0.000 0.403 27 D N 2.814 123.276 120.400 0.104 0.000 2.688 27 D HA 0.156 4.795 4.640 -0.002 0.000 0.228 27 D C 1.276 177.616 176.300 0.067 0.000 1.116 27 D CA -0.004 54.057 54.000 0.102 0.000 1.023 27 D CB 0.787 41.648 40.800 0.103 0.000 1.100 27 D HN 0.706 nan 8.370 nan 0.000 0.487 28 G N 2.100 110.946 108.800 0.077 0.000 2.776 28 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.209 28 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.209 28 G C 0.655 175.585 174.900 0.051 0.000 1.145 28 G CA -0.154 44.977 45.100 0.052 0.000 0.791 28 G HN 0.442 nan 8.290 nan 0.000 0.530 29 N N -0.892 117.839 118.700 0.053 0.000 2.616 29 N HA 0.224 4.963 4.740 -0.002 0.000 0.281 29 N C -2.807 172.713 175.510 0.017 0.000 1.145 29 N CA -1.331 51.741 53.050 0.037 0.000 0.919 29 N CB 2.225 40.742 38.487 0.050 0.000 1.509 29 N HN -0.237 nan 8.380 nan 0.000 0.537 30 P HA 0.136 nan 4.420 nan 0.000 0.230 30 P C 0.582 177.855 177.300 -0.046 0.000 1.168 30 P CA 0.493 63.585 63.100 -0.014 0.000 0.793 30 P CB 0.338 32.044 31.700 0.011 0.000 0.851 31 S N 0.662 116.345 115.700 -0.028 0.000 2.723 31 S HA -0.046 4.423 4.470 -0.002 0.000 0.231 31 S C 0.913 175.480 174.600 -0.054 0.000 0.967 31 S CA 0.783 58.961 58.200 -0.035 0.000 0.958 31 S CB -1.094 62.097 63.200 -0.016 0.000 0.778 31 S HN 0.353 nan 8.310 nan 0.000 0.537 32 N N -0.316 118.341 118.700 -0.072 0.000 2.217 32 N HA 0.071 4.810 4.740 -0.002 0.000 0.239 32 N C -1.138 174.314 175.510 -0.097 0.000 1.330 32 N CA -0.463 52.542 53.050 -0.076 0.000 0.838 32 N CB -0.374 38.076 38.487 -0.061 0.000 1.287 32 N HN -0.021 nan 8.380 nan 0.000 0.498 33 N N 1.749 120.314 118.700 -0.225 0.000 2.524 33 N HA 0.393 5.131 4.740 -0.002 0.000 0.283 33 N C -2.386 172.753 175.510 -0.618 0.000 1.142 33 N CA -1.059 51.687 53.050 -0.507 0.000 0.984 33 N CB 0.481 38.495 38.487 -0.788 0.000 1.155 33 N HN 0.095 nan 8.380 nan 0.000 0.467 34 P HA 0.044 nan 4.420 nan 0.000 0.270 34 P C -0.294 176.711 177.300 -0.491 0.000 1.221 34 P CA 0.338 62.927 63.100 -0.853 0.000 0.788 34 P CB 0.466 31.524 31.700 -1.071 0.000 0.904 35 T N 0.732 115.127 114.554 -0.265 0.000 2.823 35 T HA 0.567 4.915 4.350 -0.002 0.000 0.279 35 T C 0.304 174.989 174.700 -0.026 0.000 0.998 35 T CA 0.527 62.569 62.100 -0.096 0.000 0.994 35 T CB 1.071 69.883 68.868 -0.093 0.000 0.960 35 T HN 0.785 nan 8.240 nan 0.000 0.448 36 G N 2.401 111.225 108.800 0.039 0.000 2.528 36 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.262 36 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.262 36 G C 1.273 176.194 174.900 0.035 0.000 1.200 36 G CA 0.153 45.269 45.100 0.027 0.000 0.951 36 G HN 1.140 nan 8.290 nan 0.000 0.566 37 A N -0.536 122.292 122.820 0.014 0.000 1.948 37 A HA 0.222 4.541 4.320 -0.002 0.000 0.220 37 A C 2.857 180.463 177.584 0.037 0.000 1.177 37 A CA 3.501 55.546 52.037 0.014 0.000 0.636 37 A CB -0.967 18.038 19.000 0.008 0.000 0.815 37 A HN 2.429 nan 8.150 nan 0.000 0.449 38 A N -2.776 120.070 122.820 0.043 0.000 2.264 38 A HA 0.333 4.652 4.320 -0.002 0.000 0.207 38 A C 0.436 178.104 177.584 0.141 0.000 1.196 38 A CA 0.664 52.747 52.037 0.076 0.000 0.778 38 A CB -0.475 18.531 19.000 0.009 0.000 0.779 38 A HN 0.660 nan 8.150 nan 0.000 0.483 39 Y N -1.232 119.036 120.300 -0.054 0.000 2.588 39 Y HA 0.560 5.109 4.550 -0.002 0.000 0.343 39 Y C -2.062 173.815 175.900 -0.038 0.000 1.065 39 Y CA -2.251 55.813 58.100 -0.060 0.000 1.038 39 Y CB 1.775 40.158 38.460 -0.127 0.000 1.297 39 Y HN 0.108 nan 8.280 nan 0.000 0.467 40 D N 2.703 122.788 120.400 -0.525 0.000 2.354 40 D HA 0.503 5.142 4.640 -0.002 0.000 0.230 40 D C 0.211 176.126 176.300 -0.641 0.000 1.361 40 D CA 0.351 54.039 54.000 -0.521 0.000 0.992 40 D CB 1.245 41.919 40.800 -0.210 0.000 1.409 40 D HN 0.796 nan 8.370 nan 0.000 0.573 41 A N 2.556 124.908 122.820 -0.780 0.000 1.863 41 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 41 A C 2.067 179.537 177.584 -0.191 0.000 1.233 41 A CA 3.036 54.811 52.037 -0.436 0.000 0.655 41 A CB -1.467 17.369 19.000 -0.273 0.000 0.839 41 A HN 0.691 nan 8.150 nan 0.000 0.454 42 T N -3.141 111.318 114.554 -0.158 0.000 2.649 42 T HA -0.313 4.035 4.350 -0.002 0.000 0.268 42 T C 1.379 176.036 174.700 -0.071 0.000 1.036 42 T CA 1.487 63.531 62.100 -0.092 0.000 1.157 42 T CB -1.550 67.267 68.868 -0.086 0.000 0.861 42 T HN 1.665 nan 8.240 nan 0.000 0.445 43 c N 1.748 120.292 118.600 -0.092 0.000 4.657 43 c HA -0.191 4.377 4.570 -0.002 0.000 0.299 43 c C 1.909 175.961 174.090 -0.065 0.000 1.259 43 c CA 0.539 56.827 56.329 -0.068 0.000 2.148 43 c CB -2.682 39.814 42.510 -0.025 0.000 1.207 43 c HN 0.863 nan 8.230 nan 0.000 0.764 44 S N -0.640 115.017 115.700 -0.072 0.000 2.421 44 S HA 0.022 4.491 4.470 -0.002 0.000 0.224 44 S C 0.600 175.162 174.600 -0.065 0.000 1.035 44 S CA 1.058 59.222 58.200 -0.059 0.000 0.953 44 S CB -0.248 62.919 63.200 -0.055 0.000 0.810 44 S HN 0.847 nan 8.310 nan 0.000 0.497 45 N N 1.796 120.449 118.700 -0.077 0.000 2.555 45 N HA 0.214 4.953 4.740 -0.002 0.000 0.244 45 N C 0.354 175.791 175.510 -0.121 0.000 1.114 45 N CA -0.451 52.551 53.050 -0.079 0.000 0.963 45 N CB 0.223 38.669 38.487 -0.067 0.000 1.276 45 N HN 0.060 nan 8.380 nan 0.000 0.510 46 L N 2.393 123.536 121.223 -0.133 0.000 2.349 46 L HA -0.055 4.283 4.340 -0.002 0.000 0.220 46 L C 2.025 178.662 176.870 -0.388 0.000 1.130 46 L CA 1.176 55.882 54.840 -0.224 0.000 0.791 46 L CB -0.432 41.533 42.059 -0.156 0.000 0.918 46 L HN 0.482 nan 8.230 nan 0.000 0.444 47 K N -0.745 119.512 120.400 -0.237 0.000 2.296 47 K HA 0.119 4.438 4.320 -0.002 0.000 0.200 47 K C 0.892 177.360 176.600 -0.221 0.000 1.048 47 K CA 0.292 56.463 56.287 -0.194 0.000 0.966 47 K CB 0.080 32.576 32.500 -0.007 0.000 0.754 47 K HN 0.262 nan 8.250 nan 0.000 0.466 48 L N -0.382 120.724 121.223 -0.195 0.000 2.472 48 L HA 0.228 4.566 4.340 -0.002 0.000 0.256 48 L C 0.388 177.196 176.870 -0.103 0.000 1.111 48 L CA -1.043 53.750 54.840 -0.079 0.000 0.800 48 L CB 0.054 42.109 42.059 -0.006 0.000 1.286 48 L HN -0.097 nan 8.230 nan 0.000 0.479 49 Y N -1.308 118.979 120.300 -0.021 0.000 2.326 49 Y HA 0.035 4.583 4.550 -0.002 0.000 0.333 49 Y C 0.780 176.750 175.900 0.117 0.000 1.240 49 Y CA -0.054 58.063 58.100 0.028 0.000 1.365 49 Y CB 0.936 39.359 38.460 -0.062 0.000 1.289 49 Y HN 0.477 nan 8.280 nan 0.000 0.548 50 c N 0.452 119.247 118.600 0.325 0.000 3.559 50 c HA 0.374 4.942 4.570 -0.002 0.000 0.314 50 c C 1.502 175.817 174.090 0.374 0.000 1.419 50 c CA 0.221 56.718 56.329 0.280 0.000 1.775 50 c CB -0.168 42.419 42.510 0.128 0.000 2.430 50 c HN 1.212 nan 8.230 nan 0.000 0.686 51 G N 0.677 109.655 108.800 0.296 0.000 2.218 51 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.216 51 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.216 51 G C 0.443 175.443 174.900 0.166 0.000 0.994 51 G CA -0.036 45.156 45.100 0.152 0.000 0.637 51 G HN 0.821 nan 8.290 nan 0.000 0.505 52 G N 0.763 109.708 108.800 0.242 0.000 2.368 52 G HA2 0.488 4.447 3.960 -0.002 0.000 0.233 52 G HA3 0.488 4.447 3.960 -0.002 0.000 0.233 52 G C 0.061 175.140 174.900 0.299 0.000 1.267 52 G CA 1.257 46.518 45.100 0.268 0.000 0.873 52 G HN 1.193 nan 8.290 nan 0.000 0.539 53 D N -0.680 119.872 120.400 0.254 0.000 2.752 53 D HA 0.257 4.896 4.640 -0.002 0.000 0.313 53 D C 0.333 176.799 176.300 0.276 0.000 1.225 53 D CA -0.907 53.213 54.000 0.201 0.000 0.976 53 D CB 0.255 41.125 40.800 0.118 0.000 1.443 53 D HN 0.303 nan 8.370 nan 0.000 0.515 54 W N -0.556 120.884 121.300 0.232 0.000 2.467 54 W HA 0.038 4.697 4.660 -0.002 0.000 0.275 54 W C 2.008 178.617 176.519 0.151 0.000 1.239 54 W CA 0.683 58.136 57.345 0.179 0.000 1.266 54 W CB -0.744 28.837 29.460 0.202 0.000 1.112 54 W HN 0.556 nan 8.180 nan 0.000 0.576 55 Q N 0.355 120.352 119.800 0.327 0.000 2.172 55 Q HA -0.021 4.317 4.340 -0.002 0.000 0.200 55 Q C 2.353 178.467 176.000 0.190 0.000 0.964 55 Q CA 2.138 58.071 55.803 0.217 0.000 0.855 55 Q CB -0.851 27.978 28.738 0.153 0.000 0.918 55 Q HN 0.139 nan 8.270 nan 0.000 0.444 56 G N 0.515 109.444 108.800 0.214 0.000 2.418 56 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 56 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 56 G C 1.325 176.395 174.900 0.285 0.000 1.158 56 G CA 0.879 46.096 45.100 0.194 0.000 0.771 56 G HN 0.385 nan 8.290 nan 0.000 0.545 57 L N -0.018 121.439 121.223 0.389 0.000 2.056 57 L HA 0.008 4.347 4.340 -0.002 0.000 0.207 57 L C 2.861 179.941 176.870 0.350 0.000 1.078 57 L CA 0.591 55.708 54.840 0.461 0.000 0.749 57 L CB -0.351 41.923 42.059 0.359 0.000 0.901 57 L HN 0.197 nan 8.230 nan 0.000 0.433 58 I N 0.128 120.842 120.570 0.239 0.000 2.163 58 I HA -0.322 3.846 4.170 -0.002 0.000 0.243 58 I C 2.229 178.425 176.117 0.132 0.000 1.085 58 I CA 1.240 62.637 61.300 0.162 0.000 1.347 58 I CB -0.366 37.711 38.000 0.128 0.000 1.044 58 I HN 0.362 nan 8.210 nan 0.000 0.408 59 N N 0.931 119.692 118.700 0.102 0.000 2.069 59 N HA -0.173 4.566 4.740 -0.002 0.000 0.191 59 N C 1.739 177.249 175.510 -0.000 0.000 1.031 59 N CA 1.167 54.232 53.050 0.025 0.000 0.852 59 N CB -0.315 38.153 38.487 -0.032 0.000 1.018 59 N HN 0.188 nan 8.380 nan 0.000 0.423 60 K N 0.953 121.367 120.400 0.022 0.000 2.147 60 K HA 0.032 4.351 4.320 -0.002 0.000 0.205 60 K C 2.121 178.741 176.600 0.033 0.000 1.049 60 K CA 0.492 56.739 56.287 -0.067 0.000 0.936 60 K CB -0.521 31.915 32.500 -0.107 0.000 0.722 60 K HN 0.330 nan 8.250 nan 0.000 0.446 61 I N 1.469 122.177 120.570 0.229 0.000 2.202 61 I HA -0.265 3.903 4.170 -0.002 0.000 0.242 61 I C 1.706 177.905 176.117 0.135 0.000 1.091 61 I CA 1.022 62.489 61.300 0.278 0.000 1.368 61 I CB -0.340 37.806 38.000 0.243 0.000 1.058 61 I HN 0.147 nan 8.210 nan 0.000 0.410 62 N N 1.150 119.904 118.700 0.090 0.000 2.289 62 N HA -0.161 4.577 4.740 -0.002 0.000 0.184 62 N C 0.919 176.449 175.510 0.032 0.000 1.016 62 N CA 1.423 54.504 53.050 0.052 0.000 0.872 62 N CB -0.407 38.103 38.487 0.038 0.000 0.973 62 N HN 0.540 nan 8.380 nan 0.000 0.433 63 D N -0.319 120.092 120.400 0.018 0.000 2.427 63 D HA 0.029 4.667 4.640 -0.002 0.000 0.224 63 D C -0.284 176.039 176.300 0.039 0.000 1.157 63 D CA -0.314 53.691 54.000 0.008 0.000 0.828 63 D CB -0.600 40.181 40.800 -0.033 0.000 0.974 63 D HN -0.111 nan 8.370 nan 0.000 0.498 64 N N 0.143 118.877 118.700 0.057 0.000 2.708 64 N HA -0.304 4.434 4.740 -0.002 0.000 0.249 64 N C 0.235 175.792 175.510 0.079 0.000 1.097 64 N CA 0.718 53.811 53.050 0.072 0.000 0.710 64 N CB -1.875 36.646 38.487 0.058 0.000 1.032 64 N HN 0.447 nan 8.380 nan 0.000 0.551 65 Y N 0.367 120.618 120.300 -0.082 0.000 2.145 65 Y HA -0.135 4.413 4.550 -0.002 0.000 0.286 65 Y C 1.876 177.738 175.900 -0.064 0.000 1.145 65 Y CA 1.782 59.836 58.100 -0.076 0.000 1.148 65 Y CB -0.375 37.947 38.460 -0.231 0.000 0.981 65 Y HN 0.101 nan 8.280 nan 0.000 0.507 66 F N -0.341 119.612 119.950 0.006 0.000 2.146 66 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 66 F C 2.660 178.371 175.800 -0.148 0.000 1.096 66 F CA 1.525 59.426 58.000 -0.165 0.000 1.275 66 F CB -1.235 37.723 39.000 -0.071 0.000 1.008 66 F HN -0.071 nan 8.300 nan 0.000 0.480 67 S N -0.306 115.464 115.700 0.117 0.000 2.402 67 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 67 S C 1.497 176.113 174.600 0.026 0.000 1.021 67 S CA 1.403 59.639 58.200 0.060 0.000 0.974 67 S CB -0.283 62.957 63.200 0.066 0.000 0.800 67 S HN 0.321 nan 8.310 nan 0.000 0.484 68 D N 0.943 121.364 120.400 0.034 0.000 2.183 68 D HA 0.059 4.698 4.640 -0.002 0.000 0.205 68 D C 1.808 178.168 176.300 0.099 0.000 0.962 68 D CA 0.274 54.338 54.000 0.106 0.000 0.849 68 D CB -0.348 40.562 40.800 0.184 0.000 0.978 68 D HN 0.179 nan 8.370 nan 0.000 0.488 69 L N -0.040 121.057 121.223 -0.211 0.000 2.046 69 L HA 0.051 4.390 4.340 -0.002 0.000 0.208 69 L C 1.665 178.339 176.870 -0.326 0.000 1.077 69 L CA 2.253 56.664 54.840 -0.716 0.000 0.747 69 L CB -0.426 41.095 42.059 -0.898 0.000 0.896 69 L HN 0.285 nan 8.230 nan 0.000 0.432 70 G N -1.818 106.884 108.800 -0.162 0.000 2.231 70 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.206 70 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.206 70 G C 0.377 175.231 174.900 -0.076 0.000 0.996 70 G CA 0.173 45.215 45.100 -0.095 0.000 0.645 70 G HN 0.831 nan 8.290 nan 0.000 0.498 71 V N 0.905 120.773 119.914 -0.077 0.000 2.673 71 V HA 0.588 4.706 4.120 -0.002 0.000 0.303 71 V C 1.188 177.256 176.094 -0.043 0.000 1.046 71 V CA 1.517 63.795 62.300 -0.036 0.000 1.126 71 V CB 1.123 32.937 31.823 -0.015 0.000 0.934 71 V HN 1.088 nan 8.190 nan 0.000 0.487 72 T N 0.725 115.255 114.554 -0.041 0.000 3.085 72 T HA 0.734 5.083 4.350 -0.002 0.000 0.264 72 T C 0.269 174.938 174.700 -0.051 0.000 1.019 72 T CA 0.306 62.369 62.100 -0.062 0.000 0.910 72 T CB 0.058 68.864 68.868 -0.104 0.000 1.059 72 T HN 1.896 nan 8.240 nan 0.000 0.542 73 A N 1.011 123.830 122.820 -0.001 0.000 2.577 73 A HA 0.690 5.008 4.320 -0.002 0.000 0.297 73 A C -1.495 176.135 177.584 0.077 0.000 1.060 73 A CA -0.913 51.170 52.037 0.076 0.000 0.697 73 A CB 1.013 20.152 19.000 0.232 0.000 1.281 73 A HN 0.353 nan 8.150 nan 0.000 0.402 74 L N 1.431 122.687 121.223 0.054 0.000 2.325 74 L HA 0.608 4.946 4.340 -0.002 0.000 0.278 74 L C -0.827 176.180 176.870 0.229 0.000 1.023 74 L CA -0.527 54.333 54.840 0.033 0.000 0.811 74 L CB 1.762 43.743 42.059 -0.130 0.000 1.249 74 L HN 0.828 nan 8.230 nan 0.000 0.431 75 W N 6.296 127.615 121.300 0.032 0.000 2.393 75 W HA 0.544 5.202 4.660 -0.002 0.000 0.315 75 W C -0.771 175.737 176.519 -0.018 0.000 1.009 75 W CA -1.679 55.694 57.345 0.047 0.000 1.313 75 W CB 0.456 29.979 29.460 0.104 0.000 1.269 75 W HN 0.375 nan 8.180 nan 0.000 0.420 76 I N 2.002 122.758 120.570 0.309 0.000 3.078 76 I HA 0.625 4.793 4.170 -0.002 0.000 0.318 76 I C 0.548 176.683 176.117 0.031 0.000 1.016 76 I CA -0.801 60.542 61.300 0.071 0.000 1.130 76 I CB 0.939 38.964 38.000 0.042 0.000 1.397 76 I HN 0.120 nan 8.210 nan 0.000 0.570 77 S N 0.652 116.234 115.700 -0.196 0.000 2.614 77 S HA 0.072 4.540 4.470 -0.002 0.000 0.265 77 S C -0.135 174.416 174.600 -0.083 0.000 1.303 77 S CA -0.483 57.550 58.200 -0.278 0.000 1.000 77 S CB 0.675 63.549 63.200 -0.543 0.000 0.935 77 S HN 0.668 nan 8.310 nan 0.000 0.551 78 Q N 2.531 122.322 119.800 -0.014 0.000 2.269 78 Q HA -0.006 4.332 4.340 -0.002 0.000 0.300 78 Q C -1.553 174.510 176.000 0.106 0.000 1.070 78 Q CA -0.942 54.893 55.803 0.052 0.000 0.957 78 Q CB 0.575 29.363 28.738 0.083 0.000 1.131 78 Q HN 0.310 nan 8.270 nan 0.000 0.377 79 P HA -0.034 nan 4.420 nan 0.000 0.249 79 P C 0.279 177.741 177.300 0.269 0.000 1.229 79 P CA 0.288 63.540 63.100 0.254 0.000 0.788 79 P CB -0.046 31.493 31.700 -0.269 0.000 1.072 80 V N -1.862 118.125 119.914 0.122 0.000 3.133 80 V HA 0.270 4.389 4.120 -0.002 0.000 0.305 80 V C 0.465 176.635 176.094 0.127 0.000 1.084 80 V CA -1.058 61.365 62.300 0.206 0.000 1.089 80 V CB 0.248 32.119 31.823 0.080 0.000 1.073 80 V HN -0.033 nan 8.190 nan 0.000 0.477 81 E N 2.611 122.868 120.200 0.095 0.000 2.376 81 E HA 0.124 4.472 4.350 -0.002 0.000 0.266 81 E C -0.181 176.377 176.600 -0.070 0.000 1.009 81 E CA -0.021 56.368 56.400 -0.018 0.000 0.902 81 E CB 0.307 29.957 29.700 -0.083 0.000 0.972 81 E HN 0.870 nan 8.360 nan 0.000 0.439 82 N N 3.101 121.779 118.700 -0.036 0.000 2.518 82 N HA 0.302 5.041 4.740 -0.002 0.000 0.284 82 N C 0.009 175.520 175.510 0.002 0.000 1.230 82 N CA -0.763 52.314 53.050 0.044 0.000 0.941 82 N CB 0.934 39.517 38.487 0.161 0.000 1.219 82 N HN 0.468 nan 8.380 nan 0.000 0.560 83 I N -0.955 119.685 120.570 0.117 0.000 2.815 83 I HA -0.038 4.130 4.170 -0.002 0.000 0.291 83 I C 0.414 176.678 176.117 0.245 0.000 1.209 83 I CA 0.007 61.362 61.300 0.093 0.000 1.431 83 I CB 0.156 38.234 38.000 0.130 0.000 1.351 83 I HN 0.429 nan 8.210 nan 0.000 0.585 84 F N 3.605 123.638 119.950 0.139 0.000 2.569 84 F HA 0.280 4.805 4.527 -0.002 0.000 0.295 84 F C 1.927 177.804 175.800 0.128 0.000 1.115 84 F CA 0.128 58.215 58.000 0.146 0.000 1.450 84 F CB -0.860 38.192 39.000 0.088 0.000 1.107 84 F HN 0.693 nan 8.300 nan 0.000 0.563 85 A N -0.211 122.776 122.820 0.278 0.000 2.275 85 A HA 0.385 4.704 4.320 -0.002 0.000 0.276 85 A C 0.304 177.980 177.584 0.154 0.000 1.232 85 A CA 0.411 52.545 52.037 0.162 0.000 0.814 85 A CB -0.392 18.660 19.000 0.087 0.000 1.145 85 A HN 0.170 nan 8.150 nan 0.000 0.508 86 T N -0.445 114.156 114.554 0.078 0.000 2.916 86 T HA 0.544 4.893 4.350 -0.002 0.000 0.298 86 T C -1.017 173.657 174.700 -0.043 0.000 1.031 86 T CA -0.080 62.057 62.100 0.062 0.000 0.993 86 T CB 0.726 69.627 68.868 0.057 0.000 1.045 86 T HN 0.415 nan 8.240 nan 0.000 0.454 87 I N 3.078 123.580 120.570 -0.113 0.000 2.412 87 I HA 0.439 4.608 4.170 -0.002 0.000 0.296 87 I C 0.362 176.269 176.117 -0.350 0.000 0.987 87 I CA -0.593 60.499 61.300 -0.346 0.000 1.180 87 I CB 1.396 38.971 38.000 -0.709 0.000 1.340 87 I HN 0.433 nan 8.210 nan 0.000 0.455 88 N N 4.083 122.593 118.700 -0.316 0.000 3.194 88 N HA 0.264 5.003 4.740 -0.002 0.000 0.271 88 N C -1.417 174.018 175.510 -0.125 0.000 1.308 88 N CA -0.358 52.590 53.050 -0.169 0.000 1.042 88 N CB -0.010 38.427 38.487 -0.083 0.000 1.310 88 N HN 0.296 nan 8.380 nan 0.000 0.502 89 Y N 1.031 121.347 120.300 0.027 0.000 2.537 89 Y HA 0.023 4.571 4.550 -0.002 0.000 0.339 89 Y C 1.129 177.037 175.900 0.014 0.000 1.066 89 Y CA -0.912 57.198 58.100 0.016 0.000 1.357 89 Y CB 0.153 38.630 38.460 0.028 0.000 1.175 89 Y HN 0.458 nan 8.280 nan 0.000 0.525 90 S N 1.165 116.962 115.700 0.161 0.000 3.550 90 S HA -0.223 4.245 4.470 -0.002 0.000 0.372 90 S C 1.122 175.759 174.600 0.062 0.000 0.966 90 S CA 0.842 59.095 58.200 0.088 0.000 1.229 90 S CB -2.074 61.170 63.200 0.074 0.000 0.917 90 S HN 2.170 nan 8.310 nan 0.000 0.496 91 G N -1.594 107.234 108.800 0.046 0.000 2.212 91 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.266 91 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.266 91 G C 0.405 175.322 174.900 0.029 0.000 0.978 91 G CA 0.311 45.427 45.100 0.028 0.000 0.632 91 G HN 2.024 nan 8.290 nan 0.000 0.537 92 V N 2.103 122.047 119.914 0.050 0.000 2.370 92 V HA 0.633 4.752 4.120 -0.002 0.000 0.279 92 V C 0.693 176.816 176.094 0.048 0.000 1.029 92 V CA 0.226 62.556 62.300 0.051 0.000 0.870 92 V CB 1.318 33.182 31.823 0.068 0.000 0.984 92 V HN 0.302 nan 8.190 nan 0.000 0.451 93 T N 7.654 122.225 114.554 0.029 0.000 2.793 93 T HA 0.143 4.492 4.350 -0.002 0.000 0.289 93 T C 0.052 174.789 174.700 0.062 0.000 0.956 93 T CA 0.478 62.593 62.100 0.024 0.000 1.177 93 T CB -0.537 68.343 68.868 0.020 0.000 0.897 93 T HN 0.763 nan 8.240 nan 0.000 0.533 94 N N 2.305 121.055 118.700 0.083 0.000 2.362 94 N HA 0.455 5.193 4.740 -0.002 0.000 0.298 94 N C 0.062 175.708 175.510 0.226 0.000 1.048 94 N CA -0.575 52.594 53.050 0.197 0.000 0.858 94 N CB 2.001 40.700 38.487 0.354 0.000 1.218 94 N HN 0.617 nan 8.380 nan 0.000 0.488 95 T N -2.312 112.361 114.554 0.199 0.000 2.940 95 T HA 0.575 4.923 4.350 -0.002 0.000 0.288 95 T C 0.328 174.951 174.700 -0.127 0.000 1.045 95 T CA -0.826 61.356 62.100 0.137 0.000 1.018 95 T CB 1.690 70.583 68.868 0.042 0.000 1.151 95 T HN 0.369 nan 8.240 nan 0.000 0.529 96 A N 0.739 123.433 122.820 -0.210 0.000 2.988 96 A HA 0.343 4.661 4.320 -0.002 0.000 0.288 96 A C 1.111 178.096 177.584 -0.997 0.000 1.385 96 A CA -0.582 51.059 52.037 -0.658 0.000 1.001 96 A CB -1.521 17.545 19.000 0.109 0.000 1.071 96 A HN 0.945 nan 8.150 nan 0.000 0.608 97 Y N -0.079 119.431 120.300 -1.316 0.000 2.256 97 Y HA -0.339 4.210 4.550 -0.002 0.000 0.288 97 Y C 2.025 177.644 175.900 -0.468 0.000 1.155 97 Y CA 1.735 59.148 58.100 -1.146 0.000 1.203 97 Y CB -1.170 36.803 38.460 -0.813 0.000 0.980 97 Y HN 0.736 nan 8.280 nan 0.000 0.530 98 H N -1.257 116.988 119.070 -1.375 0.000 2.457 98 H HA 0.157 4.711 4.556 -0.002 0.000 0.294 98 H C 2.072 176.759 175.328 -1.068 0.000 1.064 98 H CA 0.578 55.868 56.048 -1.264 0.000 1.330 98 H CB -0.450 28.529 29.762 -1.305 0.000 1.395 98 H HN 0.527 nan 8.280 nan 0.000 0.541 99 G N 0.748 109.315 108.800 -0.389 0.000 2.213 99 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.236 99 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.236 99 G C 0.366 175.244 174.900 -0.038 0.000 0.991 99 G CA 0.288 45.312 45.100 -0.126 0.000 0.629 99 G HN 0.459 nan 8.290 nan 0.000 0.517 100 Y N -0.342 119.934 120.300 -0.039 0.000 2.553 100 Y HA 0.335 4.884 4.550 -0.002 0.000 0.303 100 Y C 0.809 176.791 175.900 0.137 0.000 1.194 100 Y CA -0.861 57.168 58.100 -0.118 0.000 1.305 100 Y CB -0.064 38.160 38.460 -0.393 0.000 1.045 100 Y HN 0.427 nan 8.280 nan 0.000 0.514 101 W N 0.976 122.444 121.300 0.280 0.000 1.986 101 W HA 0.689 5.348 4.660 -0.002 0.000 0.287 101 W C 0.153 176.714 176.519 0.069 0.000 0.866 101 W CA -2.107 55.359 57.345 0.203 0.000 2.056 101 W CB -0.400 29.187 29.460 0.211 0.000 2.290 101 W HN -0.153 nan 8.180 nan 0.000 0.396 102 A N 1.915 124.834 122.820 0.164 0.000 2.507 102 A HA 0.348 4.666 4.320 -0.002 0.000 0.235 102 A C 1.399 178.916 177.584 -0.111 0.000 1.070 102 A CA 0.522 52.450 52.037 -0.182 0.000 0.768 102 A CB 0.542 19.017 19.000 -0.875 0.000 1.011 102 A HN 0.660 nan 8.150 nan 0.000 0.502 103 R N -0.284 120.136 120.500 -0.133 0.000 2.573 103 R HA 0.236 4.574 4.340 -0.002 0.000 0.224 103 R C -0.740 175.629 176.300 0.115 0.000 0.904 103 R CA 0.361 56.474 56.100 0.023 0.000 0.995 103 R CB 0.680 31.017 30.300 0.062 0.000 1.430 103 R HN 0.525 nan 8.270 nan 0.000 0.631 104 D N 0.199 120.620 120.400 0.035 0.000 2.323 104 D HA 0.165 4.803 4.640 -0.002 0.000 0.242 104 D C -0.483 175.960 176.300 0.239 0.000 1.347 104 D CA -0.609 53.529 54.000 0.231 0.000 0.988 104 D CB 0.788 41.709 40.800 0.202 0.000 1.314 104 D HN 0.047 nan 8.370 nan 0.000 0.564 105 F N 1.663 121.898 119.950 0.475 0.000 2.546 105 F HA 0.049 4.575 4.527 -0.002 0.000 0.298 105 F C 2.132 178.269 175.800 0.562 0.000 1.120 105 F CA 0.714 59.032 58.000 0.529 0.000 1.456 105 F CB 0.276 39.685 39.000 0.683 0.000 1.088 105 F HN 0.115 nan 8.300 nan 0.000 0.572 106 K N 0.042 120.728 120.400 0.477 0.000 2.397 106 K HA 0.149 4.468 4.320 -0.002 0.000 0.202 106 K C 0.075 176.740 176.600 0.109 0.000 1.022 106 K CA 0.204 56.608 56.287 0.195 0.000 1.141 106 K CB 0.396 32.919 32.500 0.038 0.000 0.857 106 K HN 0.109 nan 8.250 nan 0.000 0.514 107 K N 1.372 121.919 120.400 0.244 0.000 2.426 107 K HA 0.171 4.490 4.320 -0.002 0.000 0.251 107 K C -0.279 176.529 176.600 0.346 0.000 0.941 107 K CA -0.520 55.878 56.287 0.185 0.000 0.808 107 K CB 2.230 34.795 32.500 0.108 0.000 1.265 107 K HN 0.003 nan 8.250 nan 0.000 0.432 108 T N -0.642 114.127 114.554 0.357 0.000 2.913 108 T HA 0.081 4.430 4.350 -0.002 0.000 0.297 108 T C 0.427 175.277 174.700 0.250 0.000 1.029 108 T CA -0.685 61.719 62.100 0.506 0.000 1.104 108 T CB 0.597 69.875 68.868 0.683 0.000 0.964 108 T HN 0.431 nan 8.240 nan 0.000 0.532 109 N N 3.952 122.774 118.700 0.203 0.000 2.438 109 N HA 0.102 4.840 4.740 -0.002 0.000 0.267 109 N C -0.992 174.381 175.510 -0.229 0.000 1.222 109 N CA -2.239 50.791 53.050 -0.033 0.000 0.930 109 N CB 0.965 39.416 38.487 -0.059 0.000 1.083 109 N HN 0.422 nan 8.380 nan 0.000 0.476 110 P HA -0.175 nan 4.420 nan 0.000 0.216 110 P C 0.693 177.685 177.300 -0.512 0.000 1.150 110 P CA 1.452 64.317 63.100 -0.391 0.000 0.837 110 P CB -0.042 31.369 31.700 -0.482 0.000 0.786 111 Y N -1.490 118.596 120.300 -0.356 0.000 2.403 111 Y HA -0.099 4.449 4.550 -0.002 0.000 0.291 111 Y C 2.322 177.956 175.900 -0.443 0.000 1.143 111 Y CA 0.692 58.507 58.100 -0.476 0.000 1.257 111 Y CB -1.451 36.621 38.460 -0.646 0.000 0.984 111 Y HN -0.104 nan 8.280 nan 0.000 0.550 112 F N -1.221 118.493 119.950 -0.392 0.000 2.374 112 F HA 0.430 4.956 4.527 -0.002 0.000 0.291 112 F C 1.511 176.701 175.800 -1.017 0.000 1.084 112 F CA 0.568 58.063 58.000 -0.841 0.000 1.413 112 F CB -0.403 37.802 39.000 -1.326 0.000 1.099 112 F HN -0.040 nan 8.300 nan 0.000 0.534 113 G N -0.949 107.448 108.800 -0.672 0.000 2.333 113 G HA2 0.362 4.321 3.960 -0.002 0.000 0.288 113 G HA3 0.362 4.321 3.960 -0.002 0.000 0.288 113 G C -0.857 174.062 174.900 0.032 0.000 1.286 113 G CA -0.335 44.654 45.100 -0.185 0.000 0.865 113 G HN 0.202 nan 8.290 nan 0.000 0.506 114 T N -2.173 112.563 114.554 0.304 0.000 2.910 114 T HA 0.547 4.896 4.350 -0.002 0.000 0.279 114 T C 1.536 176.553 174.700 0.527 0.000 0.989 114 T CA -0.329 61.961 62.100 0.315 0.000 0.968 114 T CB 1.293 70.282 68.868 0.201 0.000 1.135 114 T HN 0.327 nan 8.240 nan 0.000 0.562 115 M N 0.456 120.275 119.600 0.366 0.000 2.117 115 M HA 0.024 4.502 4.480 -0.002 0.000 0.262 115 M C 2.605 179.114 176.300 0.348 0.000 1.065 115 M CA 2.019 57.527 55.300 0.348 0.000 1.114 115 M CB -1.791 30.915 32.600 0.177 0.000 1.361 115 M HN 0.936 nan 8.290 nan 0.000 0.408 116 A N -0.357 122.616 122.820 0.254 0.000 2.066 116 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 116 A C 1.795 179.512 177.584 0.221 0.000 1.157 116 A CA 1.469 53.624 52.037 0.197 0.000 0.670 116 A CB -0.501 18.582 19.000 0.138 0.000 0.804 116 A HN 0.386 nan 8.150 nan 0.000 0.453 117 D N -0.848 119.746 120.400 0.323 0.000 2.085 117 D HA -0.106 4.533 4.640 -0.002 0.000 0.199 117 D C 1.598 178.100 176.300 0.337 0.000 0.981 117 D CA 1.090 55.310 54.000 0.366 0.000 0.834 117 D CB -0.511 40.603 40.800 0.522 0.000 0.992 117 D HN 0.387 nan 8.370 nan 0.000 0.457 118 F N 1.984 122.091 119.950 0.262 0.000 2.063 118 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 118 F C 2.395 178.149 175.800 -0.076 0.000 1.109 118 F CA 1.816 59.719 58.000 -0.162 0.000 1.212 118 F CB -0.303 38.598 39.000 -0.164 0.000 0.973 118 F HN -0.020 nan 8.300 nan 0.000 0.480 119 Q N -0.314 119.540 119.800 0.089 0.000 2.084 119 Q HA -0.267 4.072 4.340 -0.002 0.000 0.202 119 Q C 2.172 178.110 176.000 -0.103 0.000 0.978 119 Q CA 1.723 57.512 55.803 -0.024 0.000 0.844 119 Q CB -0.699 28.094 28.738 0.091 0.000 0.898 119 Q HN 0.651 nan 8.270 nan 0.000 0.426 120 N N 0.509 119.195 118.700 -0.023 0.000 2.104 120 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 120 N C 1.860 177.315 175.510 -0.091 0.000 1.024 120 N CA 0.502 53.540 53.050 -0.019 0.000 0.853 120 N CB 0.036 38.556 38.487 0.055 0.000 1.008 120 N HN 0.186 nan 8.380 nan 0.000 0.424 121 L N 0.889 122.013 121.223 -0.165 0.000 2.217 121 L HA -0.032 4.307 4.340 -0.002 0.000 0.211 121 L C 1.628 178.265 176.870 -0.388 0.000 1.107 121 L CA 1.120 55.819 54.840 -0.235 0.000 0.783 121 L CB -0.686 41.212 42.059 -0.267 0.000 0.919 121 L HN 0.238 nan 8.230 nan 0.000 0.442 122 I N 0.252 120.500 120.570 -0.536 0.000 2.500 122 I HA -0.141 4.028 4.170 -0.002 0.000 0.252 122 I C 2.297 178.040 176.117 -0.624 0.000 1.142 122 I CA 0.935 61.853 61.300 -0.637 0.000 1.451 122 I CB -1.267 36.370 38.000 -0.606 0.000 1.093 122 I HN 0.238 nan 8.210 nan 0.000 0.430 123 T N 0.028 114.379 114.554 -0.338 0.000 2.894 123 T HA -0.069 4.280 4.350 -0.002 0.000 0.258 123 T C 1.856 176.481 174.700 -0.125 0.000 1.043 123 T CA 1.398 63.385 62.100 -0.188 0.000 1.141 123 T CB -0.172 68.644 68.868 -0.087 0.000 0.873 123 T HN 0.231 nan 8.240 nan 0.000 0.449 124 T N 1.823 116.308 114.554 -0.115 0.000 2.951 124 T HA 0.125 4.474 4.350 -0.002 0.000 0.268 124 T C 2.291 176.970 174.700 -0.036 0.000 1.073 124 T CA 0.894 62.967 62.100 -0.046 0.000 1.134 124 T CB -0.278 68.581 68.868 -0.015 0.000 0.884 124 T HN 0.393 nan 8.240 nan 0.000 0.479 125 A N 0.882 123.637 122.820 -0.109 0.000 1.898 125 A HA -0.035 4.284 4.320 -0.002 0.000 0.214 125 A C 1.866 179.478 177.584 0.047 0.000 1.183 125 A CA 1.082 53.087 52.037 -0.054 0.000 0.622 125 A CB -0.717 18.209 19.000 -0.124 0.000 0.824 125 A HN 0.638 nan 8.150 nan 0.000 0.444 126 H N -0.591 118.453 119.070 -0.043 0.000 2.389 126 H HA -0.000 4.554 4.556 -0.002 0.000 0.299 126 H C 2.483 177.793 175.328 -0.029 0.000 1.081 126 H CA 0.571 56.594 56.048 -0.041 0.000 1.345 126 H CB 0.038 29.776 29.762 -0.041 0.000 1.393 126 H HN 0.553 nan 8.280 nan 0.000 0.520 127 A N 1.457 124.336 122.820 0.099 0.000 1.986 127 A HA -0.181 4.137 4.320 -0.002 0.000 0.220 127 A C 1.861 179.469 177.584 0.040 0.000 1.171 127 A CA 1.511 53.579 52.037 0.053 0.000 0.640 127 A CB -0.127 18.893 19.000 0.034 0.000 0.811 127 A HN 0.318 nan 8.150 nan 0.000 0.451 128 K N -1.421 119.006 120.400 0.045 0.000 2.397 128 K HA 0.269 4.587 4.320 -0.002 0.000 0.202 128 K C 0.739 177.353 176.600 0.023 0.000 1.022 128 K CA 0.436 56.745 56.287 0.037 0.000 1.141 128 K CB 0.113 32.646 32.500 0.054 0.000 0.857 128 K HN 0.649 nan 8.250 nan 0.000 0.514 129 G N 2.319 111.132 108.800 0.021 0.000 2.198 129 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.257 129 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.257 129 G C -0.025 174.863 174.900 -0.020 0.000 1.042 129 G CA -0.012 45.079 45.100 -0.015 0.000 0.791 129 G HN 0.288 nan 8.290 nan 0.000 0.502 130 I N -0.372 120.212 120.570 0.025 0.000 2.460 130 I HA 0.433 4.601 4.170 -0.002 0.000 0.298 130 I C 0.563 176.722 176.117 0.071 0.000 0.989 130 I CA -0.844 60.462 61.300 0.011 0.000 1.173 130 I CB 1.647 39.647 38.000 0.000 0.000 1.338 130 I HN -0.019 nan 8.210 nan 0.000 0.456 131 K N 5.219 125.640 120.400 0.035 0.000 2.139 131 K HA 0.621 4.939 4.320 -0.002 0.000 0.243 131 K C -0.986 175.708 176.600 0.157 0.000 0.983 131 K CA -0.751 55.603 56.287 0.111 0.000 0.890 131 K CB 1.655 34.145 32.500 -0.015 0.000 1.090 131 K HN 0.309 nan 8.250 nan 0.000 0.445 132 I N 2.248 122.939 120.570 0.202 0.000 2.406 132 I HA 0.296 4.464 4.170 -0.002 0.000 0.290 132 I C -0.515 175.731 176.117 0.215 0.000 0.999 132 I CA -0.756 60.626 61.300 0.137 0.000 1.124 132 I CB 1.484 39.477 38.000 -0.010 0.000 1.289 132 I HN 0.268 nan 8.210 nan 0.000 0.441 133 V N 7.124 127.162 119.914 0.207 0.000 2.628 133 V HA 0.576 4.695 4.120 -0.002 0.000 0.306 133 V C -0.004 176.155 176.094 0.108 0.000 1.045 133 V CA -0.661 61.727 62.300 0.147 0.000 0.905 133 V CB 2.610 34.500 31.823 0.113 0.000 0.997 133 V HN 0.641 nan 8.190 nan 0.000 0.436 134 I N -0.204 120.387 120.570 0.035 0.000 2.785 134 I HA 0.714 4.883 4.170 -0.002 0.000 0.302 134 I C -0.861 175.266 176.117 0.016 0.000 1.069 134 I CA -0.816 60.521 61.300 0.061 0.000 1.045 134 I CB 2.244 40.267 38.000 0.038 0.000 1.236 134 I HN 0.313 nan 8.210 nan 0.000 0.429 135 D N 3.364 123.837 120.400 0.121 0.000 2.304 135 D HA 0.411 5.050 4.640 -0.002 0.000 0.250 135 D C -1.417 175.030 176.300 0.245 0.000 1.107 135 D CA 0.604 54.696 54.000 0.154 0.000 0.885 135 D CB 1.356 42.317 40.800 0.269 0.000 1.192 135 D HN 0.389 nan 8.370 nan 0.000 0.436 136 F N 1.038 120.994 119.950 0.010 0.000 2.579 136 F HA 0.461 4.987 4.527 -0.002 0.000 0.325 136 F C -0.569 175.235 175.800 0.007 0.000 1.162 136 F CA -0.994 57.042 58.000 0.060 0.000 0.946 136 F CB 1.609 40.678 39.000 0.114 0.000 1.211 136 F HN 0.303 nan 8.300 nan 0.000 0.447 137 A N 7.454 130.193 122.820 -0.135 0.000 2.786 137 A HA 0.468 4.787 4.320 -0.002 0.000 0.346 137 A C -2.172 175.229 177.584 -0.306 0.000 1.265 137 A CA -1.137 50.796 52.037 -0.173 0.000 0.858 137 A CB -0.195 18.730 19.000 -0.124 0.000 1.118 137 A HN 0.465 nan 8.150 nan 0.000 0.482 138 P HA -0.058 nan 4.420 nan 0.000 0.249 138 P C 0.815 177.854 177.300 -0.435 0.000 1.229 138 P CA 0.431 62.886 63.100 -1.075 0.000 0.788 138 P CB 0.313 31.084 31.700 -1.549 0.000 1.072 139 N N 1.057 119.611 118.700 -0.244 0.000 2.104 139 N HA -0.150 4.589 4.740 -0.002 0.000 0.190 139 N C 0.949 176.580 175.510 0.202 0.000 1.024 139 N CA 1.214 54.275 53.050 0.017 0.000 0.853 139 N CB -0.211 38.326 38.487 0.082 0.000 1.008 139 N HN 0.364 nan 8.380 nan 0.000 0.424 140 H N -5.089 114.169 119.070 0.314 0.000 2.928 140 H HA 0.323 4.877 4.556 -0.002 0.000 0.285 140 H C 0.112 175.595 175.328 0.259 0.000 1.438 140 H CA -0.171 55.980 56.048 0.172 0.000 1.176 140 H CB 0.615 30.382 29.762 0.008 0.000 1.864 140 H HN 0.088 nan 8.280 nan 0.000 0.567 141 T N -0.678 113.956 114.554 0.133 0.000 2.813 141 T HA 0.326 4.675 4.350 -0.002 0.000 0.188 141 T C 0.783 175.616 174.700 0.222 0.000 0.698 141 T CA 0.358 62.551 62.100 0.156 0.000 2.089 141 T CB -0.482 68.333 68.868 -0.089 0.000 2.834 141 T HN 0.770 nan 8.240 nan 0.000 0.370 142 S N 1.172 116.861 115.700 -0.018 0.000 2.739 142 S HA 0.686 5.155 4.470 -0.002 0.000 0.306 142 S C -3.117 171.228 174.600 -0.425 0.000 1.115 142 S CA -1.695 56.409 58.200 -0.160 0.000 0.985 142 S CB 0.959 64.097 63.200 -0.102 0.000 1.133 142 S HN 0.399 nan 8.310 nan 0.000 0.541 143 P HA 0.295 nan 4.420 nan 0.000 0.267 143 P C -0.136 176.921 177.300 -0.404 0.000 1.205 143 P CA 0.100 62.878 63.100 -0.537 0.000 0.765 143 P CB 0.196 31.550 31.700 -0.577 0.000 0.828 152 A N 1.264 123.985 122.820 -0.166 0.000 1.835 152 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 152 A C 1.201 178.742 177.584 -0.072 0.000 1.199 152 A CA 1.533 53.485 52.037 -0.141 0.000 0.615 152 A CB -0.134 18.745 19.000 -0.201 0.000 0.838 152 A HN 0.172 nan 8.150 nan 0.000 0.444 153 E N -1.107 119.047 120.200 -0.077 0.000 3.191 153 E HA 0.127 4.476 4.350 -0.002 0.000 0.192 153 E C -0.543 176.025 176.600 -0.053 0.000 0.972 153 E CA -0.200 56.183 56.400 -0.029 0.000 1.266 153 E CB -0.064 29.647 29.700 0.017 0.000 1.076 153 E HN 0.624 nan 8.360 nan 0.000 0.462 154 N N 1.212 119.865 118.700 -0.079 0.000 2.727 154 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 154 N C 0.589 176.016 175.510 -0.138 0.000 1.048 154 N CA 0.470 53.474 53.050 -0.076 0.000 0.714 154 N CB -0.910 37.559 38.487 -0.031 0.000 0.959 154 N HN 0.569 nan 8.380 nan 0.000 0.544 155 G N 0.894 109.564 108.800 -0.217 0.000 2.451 155 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.296 155 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.296 155 G C 0.341 175.103 174.900 -0.231 0.000 0.922 155 G CA 0.948 45.861 45.100 -0.312 0.000 1.074 155 G HN 0.674 nan 8.290 nan 0.000 0.509 156 R N -1.239 119.191 120.500 -0.117 0.000 2.641 156 R HA 0.500 4.839 4.340 -0.002 0.000 0.269 156 R C 0.170 176.398 176.300 -0.119 0.000 1.074 156 R CA -0.557 55.472 56.100 -0.117 0.000 1.133 156 R CB 0.807 30.974 30.300 -0.221 0.000 1.029 156 R HN 0.351 nan 8.270 nan 0.000 0.488 157 L N 2.596 123.725 121.223 -0.158 0.000 2.349 157 L HA 0.385 4.723 4.340 -0.002 0.000 0.278 157 L C -1.724 174.993 176.870 -0.255 0.000 0.996 157 L CA -0.407 54.384 54.840 -0.082 0.000 0.825 157 L CB 1.129 43.218 42.059 0.051 0.000 1.243 157 L HN 0.418 nan 8.230 nan 0.000 0.412 158 Y N 2.396 122.754 120.300 0.097 0.000 2.360 158 Y HA 0.427 4.976 4.550 -0.002 0.000 0.337 158 Y C -0.139 175.906 175.900 0.241 0.000 1.039 158 Y CA -0.518 57.650 58.100 0.113 0.000 1.109 158 Y CB 1.452 39.954 38.460 0.070 0.000 1.201 158 Y HN 0.582 nan 8.280 nan 0.000 0.458 159 D N 3.439 124.074 120.400 0.392 0.000 2.441 159 D HA 0.052 4.691 4.640 -0.002 0.000 0.221 159 D C -0.120 176.315 176.300 0.225 0.000 1.156 159 D CA -0.184 54.063 54.000 0.412 0.000 0.896 159 D CB -0.243 40.752 40.800 0.325 0.000 1.028 159 D HN 0.613 nan 8.370 nan 0.000 0.509 160 N N 3.443 122.259 118.700 0.193 0.000 2.686 160 N HA -0.261 4.478 4.740 -0.002 0.000 0.261 160 N C 0.973 176.535 175.510 0.086 0.000 1.001 160 N CA 1.789 54.901 53.050 0.103 0.000 0.764 160 N CB -0.933 37.575 38.487 0.035 0.000 0.898 160 N HN 0.784 nan 8.380 nan 0.000 0.544 161 G N -1.639 107.218 108.800 0.095 0.000 3.400 161 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.209 161 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.209 161 G C 0.382 175.363 174.900 0.135 0.000 1.411 161 G CA 0.226 45.342 45.100 0.026 0.000 0.917 161 G HN 0.745 nan 8.290 nan 0.000 0.570 162 T N 2.404 117.060 114.554 0.171 0.000 2.932 162 T HA 0.428 4.777 4.350 -0.002 0.000 0.312 162 T C 0.274 175.162 174.700 0.313 0.000 1.071 162 T CA 0.598 62.818 62.100 0.200 0.000 1.128 162 T CB 1.714 70.658 68.868 0.127 0.000 0.984 162 T HN 0.863 nan 8.240 nan 0.000 0.549 163 L N 3.683 125.057 121.223 0.252 0.000 2.312 163 L HA 0.398 4.736 4.340 -0.002 0.000 0.281 163 L C 0.714 177.578 176.870 -0.009 0.000 1.070 163 L CA 0.058 54.944 54.840 0.077 0.000 0.805 163 L CB 1.001 43.087 42.059 0.046 0.000 1.174 163 L HN 0.517 nan 8.230 nan 0.000 0.434 164 V N 3.321 123.163 119.914 -0.120 0.000 2.484 164 V HA 0.584 4.703 4.120 -0.002 0.000 0.236 164 V C 0.885 176.964 176.094 -0.025 0.000 1.062 164 V CA 0.762 62.965 62.300 -0.161 0.000 1.081 164 V CB -0.022 31.561 31.823 -0.400 0.000 0.751 164 V HN 0.948 nan 8.190 nan 0.000 0.484 165 G N -1.662 107.131 108.800 -0.012 0.000 2.489 165 G HA2 0.550 4.509 3.960 -0.002 0.000 0.291 165 G HA3 0.550 4.509 3.960 -0.002 0.000 0.291 165 G C -0.879 174.156 174.900 0.225 0.000 1.487 165 G CA -0.004 45.212 45.100 0.193 0.000 0.795 165 G HN 0.520 nan 8.290 nan 0.000 0.513 166 G N -1.451 107.485 108.800 0.227 0.000 2.552 166 G HA2 0.464 4.422 3.960 -0.002 0.000 0.324 166 G HA3 0.464 4.422 3.960 -0.002 0.000 0.324 166 G C 0.330 175.365 174.900 0.226 0.000 1.217 166 G CA -0.390 44.805 45.100 0.159 0.000 0.989 166 G HN 0.623 nan 8.290 nan 0.000 0.490 167 Y N 0.041 120.190 120.300 -0.252 0.000 2.293 167 Y HA 0.083 4.632 4.550 -0.002 0.000 0.291 167 Y C 1.706 177.610 175.900 0.008 0.000 1.137 167 Y CA 1.278 59.127 58.100 -0.417 0.000 1.202 167 Y CB 0.041 38.106 38.460 -0.658 0.000 0.990 167 Y HN 0.341 nan 8.280 nan 0.000 0.537 168 T N 1.596 116.122 114.554 -0.048 0.000 2.907 168 T HA 0.161 4.510 4.350 -0.002 0.000 0.284 168 T C -0.443 174.227 174.700 -0.050 0.000 1.004 168 T CA -0.470 61.580 62.100 -0.084 0.000 1.063 168 T CB 0.589 69.428 68.868 -0.048 0.000 0.992 168 T HN 0.282 nan 8.240 nan 0.000 0.483 169 N N 2.479 121.124 118.700 -0.092 0.000 2.714 169 N HA -0.157 4.582 4.740 -0.002 0.000 0.253 169 N C -0.932 174.547 175.510 -0.052 0.000 1.024 169 N CA 0.592 53.595 53.050 -0.079 0.000 0.726 169 N CB -0.833 37.625 38.487 -0.048 0.000 0.908 169 N HN 0.666 nan 8.380 nan 0.000 0.542 170 D N -0.502 119.852 120.400 -0.078 0.000 2.499 170 D HA 0.255 4.894 4.640 -0.002 0.000 0.225 170 D C 1.419 177.628 176.300 -0.151 0.000 1.124 170 D CA -0.035 53.951 54.000 -0.024 0.000 0.938 170 D CB 0.341 41.232 40.800 0.151 0.000 1.014 170 D HN 0.304 nan 8.370 nan 0.000 0.517 171 T N 0.672 115.133 114.554 -0.155 0.000 2.770 171 T HA -0.161 4.188 4.350 -0.002 0.000 0.263 171 T C 1.298 175.859 174.700 -0.231 0.000 1.039 171 T CA 0.649 62.644 62.100 -0.174 0.000 1.142 171 T CB -0.292 68.502 68.868 -0.124 0.000 0.868 171 T HN 0.428 nan 8.240 nan 0.000 0.435 172 N N 1.921 120.406 118.700 -0.357 0.000 2.521 172 N HA 0.138 4.877 4.740 -0.002 0.000 0.188 172 N C 1.343 176.552 175.510 -0.502 0.000 1.146 172 N CA 0.500 53.266 53.050 -0.474 0.000 0.893 172 N CB -0.235 37.836 38.487 -0.694 0.000 0.975 172 N HN 0.689 nan 8.380 nan 0.000 0.451 173 G N 1.356 109.930 108.800 -0.377 0.000 2.272 173 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.280 173 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.280 173 G C 0.100 174.905 174.900 -0.159 0.000 1.067 173 G CA -0.020 44.976 45.100 -0.173 0.000 0.902 173 G HN 0.386 nan 8.290 nan 0.000 0.500 174 Y N -1.427 118.771 120.300 -0.170 0.000 2.574 174 Y HA 0.340 4.889 4.550 -0.002 0.000 0.294 174 Y C 1.453 176.957 175.900 -0.660 0.000 1.142 174 Y CA 0.420 58.248 58.100 -0.452 0.000 1.314 174 Y CB -0.239 37.826 38.460 -0.658 0.000 0.991 174 Y HN 0.394 nan 8.280 nan 0.000 0.555 175 F N -2.475 117.537 119.950 0.103 0.000 2.654 175 F HA 0.442 4.967 4.527 -0.002 0.000 0.334 175 F C -0.017 175.727 175.800 -0.093 0.000 1.078 175 F CA -1.790 56.170 58.000 -0.066 0.000 0.986 175 F CB 0.859 39.849 39.000 -0.017 0.000 1.362 175 F HN -0.273 nan 8.300 nan 0.000 0.498 176 H N -0.113 119.024 119.070 0.111 0.000 2.458 176 H HA 0.344 4.898 4.556 -0.002 0.000 0.330 176 H C -0.598 174.634 175.328 -0.160 0.000 1.111 176 H CA -0.507 55.560 56.048 0.032 0.000 1.245 176 H CB 0.927 30.728 29.762 0.065 0.000 1.456 176 H HN 0.481 nan 8.280 nan 0.000 0.488 177 H N 2.918 122.104 119.070 0.192 0.000 2.528 177 H HA 0.099 4.654 4.556 -0.002 0.000 0.256 177 H C -0.254 175.086 175.328 0.021 0.000 1.204 177 H CA -0.155 55.935 56.048 0.070 0.000 0.955 177 H CB -0.002 29.711 29.762 -0.083 0.000 1.817 177 H HN 0.691 nan 8.280 nan 0.000 0.579 178 N N 0.541 119.284 118.700 0.072 0.000 2.320 178 N HA 0.242 4.981 4.740 -0.002 0.000 0.237 178 N C 1.028 176.522 175.510 -0.026 0.000 1.129 178 N CA 0.333 53.377 53.050 -0.011 0.000 0.854 178 N CB 1.362 39.802 38.487 -0.078 0.000 1.083 178 N HN 0.494 nan 8.380 nan 0.000 0.504 179 G N -0.239 108.565 108.800 0.007 0.000 2.642 179 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.231 179 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.231 179 G C -0.103 174.748 174.900 -0.082 0.000 1.338 179 G CA -0.579 44.504 45.100 -0.028 0.000 0.883 179 G HN 0.464 nan 8.290 nan 0.000 0.570 180 G N -1.108 107.611 108.800 -0.134 0.000 2.420 180 G HA2 0.684 4.642 3.960 -0.002 0.000 0.331 180 G HA3 0.684 4.642 3.960 -0.002 0.000 0.331 180 G C 0.251 174.960 174.900 -0.319 0.000 1.168 180 G CA 1.139 46.101 45.100 -0.229 0.000 0.936 180 G HN 1.825 nan 8.290 nan 0.000 0.479 181 S N -0.054 115.355 115.700 -0.485 0.000 2.544 181 S HA 0.024 4.493 4.470 -0.002 0.000 0.290 181 S C 1.144 175.277 174.600 -0.777 0.000 1.276 181 S CA 0.333 58.128 58.200 -0.675 0.000 1.075 181 S CB 0.449 63.071 63.200 -0.963 0.000 0.849 181 S HN 0.636 nan 8.310 nan 0.000 0.494 182 D N 3.581 123.708 120.400 -0.455 0.000 2.339 182 D HA 0.069 4.708 4.640 -0.002 0.000 0.217 182 D C 0.247 176.516 176.300 -0.052 0.000 1.050 182 D CA -0.181 53.692 54.000 -0.211 0.000 0.856 182 D CB -0.645 40.093 40.800 -0.103 0.000 0.922 182 D HN 0.568 nan 8.370 nan 0.000 0.518 183 F N 0.097 119.974 119.950 -0.121 0.000 3.074 183 F HA -0.267 4.259 4.527 -0.002 0.000 0.289 183 F C 1.517 177.276 175.800 -0.069 0.000 0.863 183 F CA 0.630 58.572 58.000 -0.097 0.000 1.121 183 F CB -2.606 36.335 39.000 -0.098 0.000 1.169 183 F HN 0.215 nan 8.300 nan 0.000 0.570 184 S N -1.940 113.775 115.700 0.026 0.000 2.528 184 S HA 0.409 4.877 4.470 -0.002 0.000 0.219 184 S C 0.647 175.253 174.600 0.010 0.000 0.985 184 S CA 0.584 58.797 58.200 0.021 0.000 0.914 184 S CB 0.450 63.644 63.200 -0.009 0.000 0.776 184 S HN 0.728 nan 8.310 nan 0.000 0.526 185 S N -0.426 115.265 115.700 -0.015 0.000 2.567 185 S HA 0.520 4.989 4.470 -0.002 0.000 0.270 185 S C -0.044 174.516 174.600 -0.067 0.000 1.152 185 S CA -0.754 57.435 58.200 -0.019 0.000 0.835 185 S CB 0.920 64.102 63.200 -0.030 0.000 1.115 185 S HN 0.081 nan 8.310 nan 0.000 0.459 186 L N 1.460 122.658 121.223 -0.042 0.000 2.129 186 L HA -0.043 4.296 4.340 -0.002 0.000 0.212 186 L C 2.434 179.132 176.870 -0.287 0.000 1.087 186 L CA 2.490 57.267 54.840 -0.105 0.000 0.757 186 L CB -0.520 41.583 42.059 0.074 0.000 0.896 186 L HN 1.005 nan 8.230 nan 0.000 0.434 187 E N -1.087 118.870 120.200 -0.406 0.000 2.112 187 E HA -0.254 4.095 4.350 -0.002 0.000 0.190 187 E C 1.969 178.397 176.600 -0.287 0.000 0.979 187 E CA 1.096 57.115 56.400 -0.636 0.000 0.814 187 E CB -0.222 28.986 29.700 -0.821 0.000 0.762 187 E HN 0.652 nan 8.360 nan 0.000 0.460 188 N N -0.482 118.085 118.700 -0.221 0.000 2.309 188 N HA -0.080 4.659 4.740 -0.002 0.000 0.182 188 N C 1.785 177.139 175.510 -0.261 0.000 1.018 188 N CA 1.429 54.362 53.050 -0.196 0.000 0.876 188 N CB -0.149 38.233 38.487 -0.175 0.000 0.972 188 N HN 0.215 nan 8.380 nan 0.000 0.434 189 G N -0.070 108.574 108.800 -0.260 0.000 2.453 189 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.215 189 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.215 189 G C 1.449 176.246 174.900 -0.172 0.000 1.147 189 G CA 0.236 45.210 45.100 -0.209 0.000 0.802 189 G HN 0.280 nan 8.290 nan 0.000 0.535 190 I N -0.595 119.763 120.570 -0.354 0.000 2.193 190 I HA -0.069 4.100 4.170 -0.002 0.000 0.240 190 I C 1.879 177.683 176.117 -0.521 0.000 1.084 190 I CA 0.921 61.925 61.300 -0.494 0.000 1.365 190 I CB -0.132 37.419 38.000 -0.749 0.000 1.064 190 I HN 0.108 nan 8.210 nan 0.000 0.410 191 Y N 1.098 121.319 120.300 -0.130 0.000 2.490 191 Y HA 0.198 4.747 4.550 -0.002 0.000 0.281 191 Y C 0.646 176.414 175.900 -0.221 0.000 1.174 191 Y CA 0.113 58.075 58.100 -0.229 0.000 1.295 191 Y CB -0.254 38.015 38.460 -0.318 0.000 1.062 191 Y HN -0.007 nan 8.280 nan 0.000 0.522 192 K N 0.621 120.971 120.400 -0.083 0.000 2.328 192 K HA 0.267 4.586 4.320 -0.002 0.000 0.246 192 K C -0.479 176.033 176.600 -0.146 0.000 0.955 192 K CA -1.062 55.157 56.287 -0.112 0.000 0.817 192 K CB 1.342 33.729 32.500 -0.189 0.000 1.208 192 K HN -0.034 nan 8.250 nan 0.000 0.432 193 N N 1.403 120.013 118.700 -0.149 0.000 2.344 193 N HA -0.018 4.720 4.740 -0.002 0.000 0.236 193 N C -0.273 175.029 175.510 -0.347 0.000 1.279 193 N CA 0.282 53.203 53.050 -0.215 0.000 0.882 193 N CB 0.485 38.823 38.487 -0.248 0.000 1.110 193 N HN 0.342 nan 8.380 nan 0.000 0.436 194 L N 3.264 124.286 121.223 -0.337 0.000 2.288 194 L HA 0.123 4.462 4.340 -0.002 0.000 0.283 194 L C 0.076 176.776 176.870 -0.284 0.000 1.072 194 L CA -0.158 54.423 54.840 -0.432 0.000 0.862 194 L CB -0.807 41.071 42.059 -0.301 0.000 1.245 194 L HN 0.606 nan 8.230 nan 0.000 0.432 195 Y N 1.223 121.421 120.300 -0.170 0.000 2.836 195 Y HA -0.460 4.088 4.550 -0.002 0.000 0.470 195 Y C 1.482 177.264 175.900 -0.196 0.000 1.158 195 Y CA 1.736 59.743 58.100 -0.155 0.000 2.671 195 Y CB -1.056 37.310 38.460 -0.157 0.000 1.183 195 Y HN 0.739 nan 8.280 nan 0.000 0.621 196 D N 0.453 120.837 120.400 -0.027 0.000 2.407 196 D HA 0.215 4.854 4.640 -0.002 0.000 0.208 196 D C -0.000 176.117 176.300 -0.305 0.000 1.083 196 D CA 0.045 53.951 54.000 -0.158 0.000 0.844 196 D CB -0.287 40.456 40.800 -0.096 0.000 0.967 196 D HN 0.359 nan 8.370 nan 0.000 0.506 197 L N 1.530 122.577 121.223 -0.294 0.000 2.615 197 L HA 0.178 4.517 4.340 -0.002 0.000 0.271 197 L C 0.518 177.109 176.870 -0.466 0.000 1.183 197 L CA -0.486 54.113 54.840 -0.402 0.000 0.933 197 L CB 0.165 41.926 42.059 -0.496 0.000 1.199 197 L HN 0.124 nan 8.230 nan 0.000 0.487 198 A N 3.985 126.445 122.820 -0.599 0.000 2.496 198 A HA 0.039 4.357 4.320 -0.002 0.000 0.278 198 A C -0.007 177.311 177.584 -0.443 0.000 1.137 198 A CA -0.286 51.211 52.037 -0.899 0.000 0.805 198 A CB -0.350 17.941 19.000 -1.181 0.000 1.077 198 A HN 0.677 nan 8.150 nan 0.000 0.513 199 D N 1.655 121.886 120.400 -0.281 0.000 2.351 199 D HA 0.421 5.060 4.640 -0.002 0.000 0.251 199 D C -0.182 176.153 176.300 0.058 0.000 1.137 199 D CA 0.507 54.486 54.000 -0.035 0.000 0.879 199 D CB 0.251 41.077 40.800 0.043 0.000 1.181 199 D HN 0.369 nan 8.370 nan 0.000 0.448 200 F N 1.772 121.662 119.950 -0.100 0.000 2.382 200 F HA 0.206 4.731 4.527 -0.002 0.000 0.331 200 F C 1.066 176.383 175.800 -0.806 0.000 1.121 200 F CA -0.560 57.193 58.000 -0.411 0.000 1.183 200 F CB 0.574 39.215 39.000 -0.599 0.000 1.207 200 F HN 0.183 nan 8.300 nan 0.000 0.555 201 N N 1.019 119.424 118.700 -0.491 0.000 2.546 201 N HA 0.156 4.895 4.740 -0.002 0.000 0.238 201 N C 0.114 175.403 175.510 -0.368 0.000 0.984 201 N CA -0.184 52.556 53.050 -0.517 0.000 0.935 201 N CB 0.086 38.462 38.487 -0.185 0.000 1.122 201 N HN 0.504 nan 8.380 nan 0.000 0.510 202 H N 1.085 119.980 119.070 -0.293 0.000 2.524 202 H HA 0.016 4.571 4.556 -0.002 0.000 0.282 202 H C 1.563 176.792 175.328 -0.165 0.000 1.016 202 H CA 0.742 56.513 56.048 -0.461 0.000 1.270 202 H CB 0.309 29.412 29.762 -1.098 0.000 1.394 202 H HN 0.614 nan 8.280 nan 0.000 0.568 203 N N 1.181 119.939 118.700 0.097 0.000 2.459 203 N HA -0.130 4.609 4.740 -0.002 0.000 0.181 203 N C 0.166 175.737 175.510 0.102 0.000 1.046 203 N CA 0.016 53.156 53.050 0.149 0.000 0.904 203 N CB 0.031 38.617 38.487 0.166 0.000 0.964 203 N HN 0.320 nan 8.380 nan 0.000 0.444 204 N N -0.087 118.641 118.700 0.048 0.000 2.475 204 N HA 0.119 4.858 4.740 -0.002 0.000 0.267 204 N C 0.909 176.458 175.510 0.065 0.000 1.169 204 N CA 0.083 53.162 53.050 0.048 0.000 0.947 204 N CB 1.212 39.723 38.487 0.041 0.000 1.061 204 N HN 0.128 nan 8.380 nan 0.000 0.466 205 A N 2.533 125.405 122.820 0.088 0.000 1.972 205 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 205 A C 1.881 179.513 177.584 0.080 0.000 1.169 205 A CA 1.837 53.934 52.037 0.100 0.000 0.635 205 A CB -0.811 18.246 19.000 0.095 0.000 0.810 205 A HN 0.815 nan 8.150 nan 0.000 0.446 206 T N -0.529 114.064 114.554 0.065 0.000 2.951 206 T HA 0.007 4.356 4.350 -0.002 0.000 0.268 206 T C 1.688 176.333 174.700 -0.091 0.000 1.073 206 T CA 0.955 63.063 62.100 0.012 0.000 1.134 206 T CB -0.166 68.711 68.868 0.015 0.000 0.884 206 T HN 0.245 nan 8.240 nan 0.000 0.479 207 I N 2.413 122.882 120.570 -0.168 0.000 2.233 207 I HA -0.065 4.103 4.170 -0.002 0.000 0.243 207 I C 2.403 178.422 176.117 -0.164 0.000 1.093 207 I CA 1.174 62.227 61.300 -0.412 0.000 1.380 207 I CB -1.227 36.474 38.000 -0.497 0.000 1.067 207 I HN 0.267 nan 8.210 nan 0.000 0.413 208 D N 1.274 121.716 120.400 0.069 0.000 2.116 208 D HA -0.290 4.349 4.640 -0.002 0.000 0.193 208 D C 2.180 178.683 176.300 0.337 0.000 0.998 208 D CA 1.944 56.167 54.000 0.372 0.000 0.836 208 D CB 0.021 41.063 40.800 0.404 0.000 0.951 208 D HN 0.331 nan 8.370 nan 0.000 0.449 209 K N -1.358 119.150 120.400 0.179 0.000 2.228 209 K HA -0.161 4.158 4.320 -0.002 0.000 0.202 209 K C 2.151 178.818 176.600 0.111 0.000 1.051 209 K CA 0.658 57.031 56.287 0.144 0.000 0.960 209 K CB -0.571 31.982 32.500 0.089 0.000 0.743 209 K HN 0.278 nan 8.250 nan 0.000 0.458 210 Y N 0.547 120.776 120.300 -0.119 0.000 2.145 210 Y HA -0.173 4.376 4.550 -0.002 0.000 0.286 210 Y C 1.339 177.199 175.900 -0.067 0.000 1.145 210 Y CA 1.768 59.736 58.100 -0.220 0.000 1.148 210 Y CB -0.226 37.899 38.460 -0.557 0.000 0.981 210 Y HN 0.032 nan 8.280 nan 0.000 0.507 211 F N 0.684 120.799 119.950 0.276 0.000 2.293 211 F HA -0.076 4.450 4.527 -0.002 0.000 0.300 211 F C 2.111 178.175 175.800 0.440 0.000 1.086 211 F CA 1.170 59.348 58.000 0.297 0.000 1.375 211 F CB -0.564 38.535 39.000 0.164 0.000 1.045 211 F HN 0.065 nan 8.300 nan 0.000 0.516 212 K N -0.309 120.405 120.400 0.522 0.000 2.116 212 K HA -0.104 4.214 4.320 -0.002 0.000 0.203 212 K C 1.480 178.177 176.600 0.162 0.000 1.052 212 K CA 1.274 57.774 56.287 0.354 0.000 0.952 212 K CB -0.196 32.429 32.500 0.209 0.000 0.729 212 K HN 0.082 nan 8.250 nan 0.000 0.446 213 D N 0.931 121.389 120.400 0.097 0.000 2.183 213 D HA -0.065 4.574 4.640 -0.002 0.000 0.203 213 D C 1.773 178.067 176.300 -0.010 0.000 0.969 213 D CA 0.904 54.890 54.000 -0.024 0.000 0.842 213 D CB 0.003 40.744 40.800 -0.099 0.000 0.957 213 D HN 0.177 nan 8.370 nan 0.000 0.484 214 A N 0.737 123.620 122.820 0.106 0.000 1.840 214 A HA -0.113 4.205 4.320 -0.002 0.000 0.214 214 A C 2.189 180.004 177.584 0.386 0.000 1.198 214 A CA 0.749 52.944 52.037 0.264 0.000 0.608 214 A CB -0.696 18.634 19.000 0.551 0.000 0.839 214 A HN 0.176 nan 8.150 nan 0.000 0.443 215 I N -0.354 120.435 120.570 0.364 0.000 2.286 215 I HA -0.186 3.982 4.170 -0.002 0.000 0.248 215 I C 2.105 178.260 176.117 0.063 0.000 1.115 215 I CA 1.713 63.063 61.300 0.084 0.000 1.392 215 I CB -0.376 37.545 38.000 -0.132 0.000 1.065 215 I HN 0.207 nan 8.210 nan 0.000 0.418 216 K N 0.208 120.609 120.400 0.002 0.000 2.059 216 K HA -0.230 4.089 4.320 -0.002 0.000 0.212 216 K C 2.166 178.764 176.600 -0.003 0.000 1.050 216 K CA 2.000 58.237 56.287 -0.083 0.000 0.927 216 K CB -0.736 31.627 32.500 -0.228 0.000 0.714 216 K HN 0.443 nan 8.250 nan 0.000 0.447 217 L N -0.836 120.351 121.223 -0.059 0.000 2.012 217 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 217 L C 1.827 178.615 176.870 -0.136 0.000 1.073 217 L CA 1.674 56.412 54.840 -0.170 0.000 0.748 217 L CB -0.223 41.611 42.059 -0.374 0.000 0.891 217 L HN 0.373 nan 8.230 nan 0.000 0.431 218 W N -0.194 121.135 121.300 0.049 0.000 2.388 218 W HA -0.110 4.548 4.660 -0.002 0.000 0.294 218 W C 2.385 178.960 176.519 0.094 0.000 1.212 218 W CA 0.543 57.921 57.345 0.054 0.000 1.271 218 W CB -0.265 29.210 29.460 0.026 0.000 1.126 218 W HN 0.085 nan 8.180 nan 0.000 0.535 219 L N -0.243 121.138 121.223 0.263 0.000 2.093 219 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 219 L C 1.904 178.886 176.870 0.186 0.000 1.085 219 L CA 1.073 56.031 54.840 0.197 0.000 0.755 219 L CB -0.871 41.282 42.059 0.158 0.000 0.904 219 L HN -0.106 nan 8.230 nan 0.000 0.435 220 D N 0.216 120.727 120.400 0.184 0.000 2.149 220 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 220 D C 2.261 178.644 176.300 0.138 0.000 0.990 220 D CA 1.351 55.440 54.000 0.148 0.000 0.839 220 D CB -0.077 40.796 40.800 0.121 0.000 0.948 220 D HN 0.270 nan 8.370 nan 0.000 0.460 221 M N -1.237 118.475 119.600 0.186 0.000 2.630 221 M HA 0.078 4.556 4.480 -0.002 0.000 0.254 221 M C 1.089 177.530 176.300 0.236 0.000 1.092 221 M CA 0.998 56.440 55.300 0.238 0.000 1.087 221 M CB 0.476 33.306 32.600 0.383 0.000 1.453 221 M HN 0.196 nan 8.290 nan 0.000 0.509 222 G N 0.674 109.612 108.800 0.230 0.000 2.175 222 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.182 222 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.182 222 G C 0.116 175.163 174.900 0.245 0.000 1.003 222 G CA -0.061 45.168 45.100 0.216 0.000 0.666 222 G HN 0.433 nan 8.290 nan 0.000 0.506 223 V N -1.159 118.921 119.914 0.276 0.000 2.928 223 V HA 0.459 4.577 4.120 -0.002 0.000 0.307 223 V C 0.934 177.167 176.094 0.232 0.000 1.105 223 V CA 1.493 63.950 62.300 0.261 0.000 1.223 223 V CB 0.890 32.879 31.823 0.277 0.000 0.930 223 V HN 0.197 nan 8.190 nan 0.000 0.499 224 D N 2.209 122.765 120.400 0.260 0.000 2.388 224 D HA 0.435 5.074 4.640 -0.002 0.000 0.208 224 D C 0.722 177.253 176.300 0.385 0.000 1.035 224 D CA 1.114 55.304 54.000 0.317 0.000 0.875 224 D CB 0.580 41.588 40.800 0.347 0.000 0.984 224 D HN 1.070 nan 8.370 nan 0.000 0.508 225 G N -0.033 108.919 108.800 0.253 0.000 2.698 225 G HA2 0.603 4.562 3.960 -0.002 0.000 0.293 225 G HA3 0.603 4.562 3.960 -0.002 0.000 0.293 225 G C -1.664 173.245 174.900 0.015 0.000 1.437 225 G CA -0.771 44.397 45.100 0.114 0.000 0.852 225 G HN 0.022 nan 8.290 nan 0.000 0.499 226 I N 0.916 121.447 120.570 -0.065 0.000 2.436 226 I HA 0.485 4.654 4.170 -0.002 0.000 0.289 226 I C -0.184 175.701 176.117 -0.387 0.000 1.010 226 I CA -1.009 60.196 61.300 -0.158 0.000 1.098 226 I CB 2.237 40.156 38.000 -0.137 0.000 1.266 226 I HN 0.193 nan 8.210 nan 0.000 0.434 227 R N 6.146 126.275 120.500 -0.618 0.000 2.233 227 R HA 0.431 4.769 4.340 -0.002 0.000 0.334 227 R C -1.269 174.778 176.300 -0.421 0.000 1.037 227 R CA -0.547 54.888 56.100 -1.109 0.000 0.920 227 R CB 1.026 30.366 30.300 -1.599 0.000 1.137 227 R HN 0.464 nan 8.270 nan 0.000 0.492 228 V N 4.896 124.662 119.914 -0.247 0.000 2.614 228 V HA 0.059 4.178 4.120 -0.002 0.000 0.291 228 V C 0.811 176.888 176.094 -0.028 0.000 1.049 228 V CA -0.224 62.077 62.300 0.001 0.000 1.038 228 V CB 1.299 33.214 31.823 0.153 0.000 0.980 228 V HN 0.655 nan 8.190 nan 0.000 0.481 229 D N 4.237 124.624 120.400 -0.022 0.000 2.193 229 D HA 0.429 5.067 4.640 -0.002 0.000 0.249 229 D C 0.431 176.731 176.300 0.000 0.000 1.034 229 D CA 0.291 54.265 54.000 -0.042 0.000 0.902 229 D CB 1.769 42.467 40.800 -0.170 0.000 1.182 229 D HN 0.970 nan 8.370 nan 0.000 0.436 230 A N 2.392 125.239 122.820 0.045 0.000 2.791 230 A HA -0.203 4.116 4.320 -0.002 0.000 0.292 230 A C 1.505 179.123 177.584 0.057 0.000 1.487 230 A CA 1.012 53.122 52.037 0.122 0.000 0.760 230 A CB -2.520 16.576 19.000 0.160 0.000 1.031 230 A HN 1.069 nan 8.150 nan 0.000 0.503 231 V N -1.894 118.004 119.914 -0.027 0.000 2.594 231 V HA -0.183 3.935 4.120 -0.002 0.000 0.253 231 V C 1.916 177.793 176.094 -0.361 0.000 1.069 231 V CA 2.525 64.751 62.300 -0.122 0.000 1.082 231 V CB -0.661 31.060 31.823 -0.169 0.000 0.680 231 V HN 0.718 nan 8.190 nan 0.000 0.469 232 K N -0.625 119.378 120.400 -0.661 0.000 2.525 232 K HA -0.066 4.253 4.320 -0.002 0.000 0.192 232 K C 1.332 177.263 176.600 -1.115 0.000 1.029 232 K CA 0.745 56.260 56.287 -1.287 0.000 1.029 232 K CB -0.135 31.253 32.500 -1.854 0.000 0.814 232 K HN 0.719 nan 8.250 nan 0.000 0.503 233 H N -0.737 118.168 119.070 -0.275 0.000 2.672 233 H HA 0.240 4.795 4.556 -0.002 0.000 0.277 233 H C -0.133 175.113 175.328 -0.136 0.000 1.074 233 H CA -0.007 55.925 56.048 -0.193 0.000 1.173 233 H CB 0.367 30.056 29.762 -0.122 0.000 1.558 233 H HN 0.119 nan 8.280 nan 0.000 0.539 234 M N 1.072 120.628 119.600 -0.074 0.000 2.530 234 M HA 0.356 4.835 4.480 -0.002 0.000 0.307 234 M C -2.648 173.689 176.300 0.063 0.000 1.161 234 M CA -1.938 53.364 55.300 0.004 0.000 0.903 234 M CB 2.891 35.519 32.600 0.046 0.000 1.711 234 M HN -0.208 nan 8.290 nan 0.000 0.451 235 P HA 0.053 nan 4.420 nan 0.000 0.267 235 P C 0.417 177.894 177.300 0.296 0.000 1.205 235 P CA -0.054 63.154 63.100 0.180 0.000 0.765 235 P CB 0.554 32.399 31.700 0.240 0.000 0.828 236 L N 4.064 125.484 121.223 0.330 0.000 1.990 236 L HA -0.207 4.131 4.340 -0.002 0.000 0.213 236 L C 2.342 179.326 176.870 0.190 0.000 1.072 236 L CA 2.554 57.589 54.840 0.324 0.000 0.755 236 L CB -1.179 41.071 42.059 0.318 0.000 0.889 236 L HN 0.551 nan 8.230 nan 0.000 0.432 237 G N -0.800 108.114 108.800 0.190 0.000 2.574 237 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.220 237 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.220 237 G C 1.177 176.171 174.900 0.158 0.000 1.173 237 G CA 1.097 46.297 45.100 0.167 0.000 0.772 237 G HN 0.682 nan 8.290 nan 0.000 0.585 238 W N 1.495 122.841 121.300 0.078 0.000 2.354 238 W HA -0.096 4.563 4.660 -0.002 0.000 0.315 238 W C 3.045 179.592 176.519 0.047 0.000 1.206 238 W CA 1.942 59.314 57.345 0.046 0.000 1.290 238 W CB -0.294 29.149 29.460 -0.030 0.000 1.152 238 W HN 0.304 nan 8.180 nan 0.000 0.489 239 Q N 0.361 120.195 119.800 0.057 0.000 2.077 239 Q HA -0.330 4.009 4.340 -0.002 0.000 0.206 239 Q C 2.190 178.106 176.000 -0.140 0.000 0.989 239 Q CA 2.269 58.047 55.803 -0.041 0.000 0.853 239 Q CB -0.818 28.056 28.738 0.228 0.000 0.907 239 Q HN 0.427 nan 8.270 nan 0.000 0.418 240 K N 0.613 120.940 120.400 -0.121 0.000 2.032 240 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 240 K C 2.349 178.842 176.600 -0.179 0.000 1.048 240 K CA 1.665 57.866 56.287 -0.143 0.000 0.927 240 K CB -0.234 32.211 32.500 -0.092 0.000 0.712 240 K HN 0.056 nan 8.250 nan 0.000 0.441 241 S N -0.166 115.416 115.700 -0.198 0.000 2.382 241 S HA -0.178 4.291 4.470 -0.002 0.000 0.228 241 S C 1.634 176.068 174.600 -0.276 0.000 1.027 241 S CA 1.268 59.346 58.200 -0.203 0.000 0.991 241 S CB -0.469 62.627 63.200 -0.173 0.000 0.823 241 S HN 0.621 nan 8.310 nan 0.000 0.469 242 W N 1.796 122.668 121.300 -0.713 0.000 2.355 242 W HA -0.049 4.610 4.660 -0.002 0.000 0.309 242 W C 1.949 178.169 176.519 -0.499 0.000 1.206 242 W CA 1.439 58.350 57.345 -0.724 0.000 1.284 242 W CB -0.451 28.296 29.460 -1.188 0.000 1.145 242 W HN 0.228 nan 8.180 nan 0.000 0.502 243 M N 0.756 120.056 119.600 -0.500 0.000 2.108 243 M HA -0.193 4.285 4.480 -0.002 0.000 0.261 243 M C 2.372 178.240 176.300 -0.719 0.000 1.066 243 M CA 2.209 57.036 55.300 -0.788 0.000 1.107 243 M CB -2.254 29.986 32.600 -0.600 0.000 1.356 243 M HN 0.285 nan 8.290 nan 0.000 0.406 244 S N -0.784 114.703 115.700 -0.356 0.000 2.419 244 S HA -0.119 4.349 4.470 -0.002 0.000 0.233 244 S C 2.144 176.641 174.600 -0.171 0.000 1.016 244 S CA 1.664 59.765 58.200 -0.165 0.000 0.974 244 S CB -0.619 62.529 63.200 -0.087 0.000 0.786 244 S HN 0.501 nan 8.310 nan 0.000 0.492 245 S N 1.396 116.939 115.700 -0.261 0.000 2.371 245 S HA 0.056 4.525 4.470 -0.002 0.000 0.224 245 S C 1.816 176.273 174.600 -0.237 0.000 1.029 245 S CA 0.976 59.050 58.200 -0.210 0.000 0.978 245 S CB -0.611 62.462 63.200 -0.212 0.000 0.833 245 S HN 0.623 nan 8.310 nan 0.000 0.466 246 I N 0.181 120.479 120.570 -0.453 0.000 2.163 246 I HA -0.132 4.037 4.170 -0.002 0.000 0.240 246 I C 2.066 178.101 176.117 -0.136 0.000 1.081 246 I CA 1.298 62.348 61.300 -0.416 0.000 1.353 246 I CB -0.615 36.917 38.000 -0.780 0.000 1.054 246 I HN 0.315 nan 8.210 nan 0.000 0.407 247 Y N 1.002 121.207 120.300 -0.159 0.000 2.333 247 Y HA -0.128 4.421 4.550 -0.002 0.000 0.290 247 Y C 2.580 178.451 175.900 -0.049 0.000 1.144 247 Y CA 0.605 58.651 58.100 -0.089 0.000 1.228 247 Y CB -1.151 37.257 38.460 -0.087 0.000 0.985 247 Y HN 0.149 nan 8.280 nan 0.000 0.542 248 A N -1.646 121.235 122.820 0.103 0.000 2.123 248 A HA -0.086 4.232 4.320 -0.002 0.000 0.214 248 A C 2.022 179.663 177.584 0.095 0.000 1.152 248 A CA 0.999 53.079 52.037 0.072 0.000 0.728 248 A CB -0.582 18.440 19.000 0.037 0.000 0.814 248 A HN 0.567 nan 8.150 nan 0.000 0.464 249 H N -0.319 118.739 119.070 -0.020 0.000 2.292 249 H HA 0.280 4.834 4.556 -0.002 0.000 0.325 249 H C -0.359 174.968 175.328 -0.002 0.000 1.119 249 H CA 0.546 56.581 56.048 -0.022 0.000 1.617 249 H CB 0.332 30.064 29.762 -0.050 0.000 1.502 249 H HN 0.242 nan 8.280 nan 0.000 0.615 250 K N 2.187 122.552 120.400 -0.058 0.000 2.675 250 K HA 0.279 4.597 4.320 -0.002 0.000 0.224 250 K C -2.796 173.832 176.600 0.047 0.000 1.003 250 K CA -1.934 54.302 56.287 -0.085 0.000 1.034 250 K CB 2.407 34.825 32.500 -0.137 0.000 1.218 250 K HN 0.288 nan 8.250 nan 0.000 0.507 251 P HA -0.073 nan 4.420 nan 0.000 0.261 251 P C -0.325 177.077 177.300 0.170 0.000 1.183 251 P CA -0.006 63.209 63.100 0.192 0.000 0.761 251 P CB 0.664 32.400 31.700 0.059 0.000 0.785 252 V N 1.195 121.260 119.914 0.251 0.000 2.971 252 V HA 0.470 4.589 4.120 -0.002 0.000 0.309 252 V C -0.453 175.825 176.094 0.305 0.000 1.130 252 V CA -1.466 60.980 62.300 0.243 0.000 0.964 252 V CB 1.830 33.755 31.823 0.171 0.000 1.029 252 V HN 0.279 nan 8.190 nan 0.000 0.427 253 F N 2.821 122.873 119.950 0.170 0.000 2.571 253 F HA 0.513 5.039 4.527 -0.002 0.000 0.390 253 F C 0.532 176.358 175.800 0.043 0.000 1.043 253 F CA 0.934 58.984 58.000 0.083 0.000 1.164 253 F CB 0.141 39.131 39.000 -0.018 0.000 1.049 253 F HN 0.758 nan 8.300 nan 0.000 0.552 254 T N 8.262 122.615 114.554 -0.335 0.000 2.812 254 T HA 0.560 4.908 4.350 -0.002 0.000 0.282 254 T C -0.954 173.617 174.700 -0.216 0.000 0.990 254 T CA -0.339 61.642 62.100 -0.198 0.000 0.960 254 T CB 0.799 69.589 68.868 -0.129 0.000 0.948 254 T HN 0.366 nan 8.240 nan 0.000 0.438 255 F N -0.054 119.627 119.950 -0.450 0.000 2.593 255 F HA 0.976 5.502 4.527 -0.002 0.000 0.320 255 F C 0.079 175.816 175.800 -0.105 0.000 1.060 255 F CA -2.036 55.782 58.000 -0.302 0.000 0.940 255 F CB 0.973 39.770 39.000 -0.337 0.000 1.268 255 F HN 0.722 nan 8.300 nan 0.000 0.475 256 G N -0.348 108.538 108.800 0.144 0.000 2.658 256 G HA2 0.508 4.467 3.960 -0.002 0.000 0.292 256 G HA3 0.508 4.467 3.960 -0.002 0.000 0.292 256 G C -2.096 172.918 174.900 0.191 0.000 1.320 256 G CA -0.903 44.261 45.100 0.106 0.000 0.933 256 G HN 0.904 nan 8.290 nan 0.000 0.476 257 E N 0.550 120.862 120.200 0.187 0.000 2.092 257 E HA 0.208 4.557 4.350 -0.002 0.000 0.271 257 E C -1.315 175.464 176.600 0.299 0.000 0.919 257 E CA -0.887 55.713 56.400 0.334 0.000 0.760 257 E CB 1.026 30.934 29.700 0.348 0.000 1.106 257 E HN 0.468 nan 8.360 nan 0.000 0.408 258 W N 8.381 129.766 121.300 0.142 0.000 2.413 258 W HA 0.243 4.902 4.660 -0.002 0.000 0.308 258 W C -1.582 174.916 176.519 -0.036 0.000 0.997 258 W CA -1.423 55.922 57.345 -0.000 0.000 1.447 258 W CB 0.193 29.599 29.460 -0.090 0.000 1.263 258 W HN 0.483 nan 8.180 nan 0.000 0.416 259 F N 5.954 125.788 119.950 -0.194 0.000 2.607 259 F HA 0.294 4.819 4.527 -0.002 0.000 0.374 259 F C -0.593 175.046 175.800 -0.267 0.000 1.104 259 F CA 0.843 58.469 58.000 -0.624 0.000 1.296 259 F CB 0.600 39.276 39.000 -0.540 0.000 1.085 259 F HN 0.202 nan 8.300 nan 0.000 0.584 260 L N 4.255 124.669 121.223 -1.348 0.000 2.376 260 L HA 0.495 4.834 4.340 -0.002 0.000 0.258 260 L C 0.278 176.516 176.870 -1.054 0.000 1.013 260 L CA -0.855 53.572 54.840 -0.688 0.000 0.822 260 L CB 2.282 44.264 42.059 -0.128 0.000 1.388 260 L HN 0.728 nan 8.230 nan 0.000 0.413 261 G N 0.377 108.952 108.800 -0.374 0.000 4.757 261 G HA2 0.518 4.477 3.960 -0.002 0.000 0.303 261 G HA3 0.518 4.477 3.960 -0.002 0.000 0.303 261 G C -0.430 174.450 174.900 -0.032 0.000 1.318 261 G CA 0.308 45.314 45.100 -0.156 0.000 1.020 261 G HN 0.624 nan 8.290 nan 0.000 0.589 262 S N -2.390 113.293 115.700 -0.028 0.000 2.718 262 S HA 0.439 4.907 4.470 -0.002 0.000 0.271 262 S C 0.649 175.266 174.600 0.027 0.000 0.999 262 S CA 0.150 58.353 58.200 0.007 0.000 0.899 262 S CB 0.551 63.757 63.200 0.010 0.000 1.148 262 S HN 1.049 nan 8.310 nan 0.000 0.463 263 A N 0.371 123.203 122.820 0.020 0.000 2.167 263 A HA 0.655 4.974 4.320 -0.002 0.000 0.214 263 A C 1.390 178.995 177.584 0.035 0.000 1.151 263 A CA 0.838 52.896 52.037 0.035 0.000 0.735 263 A CB -1.239 17.764 19.000 0.005 0.000 0.802 263 A HN 2.048 nan 8.150 nan 0.000 0.467 264 A N 0.844 123.678 122.820 0.023 0.000 2.580 264 A HA 0.379 4.697 4.320 -0.002 0.000 0.244 264 A C 0.790 178.387 177.584 0.022 0.000 1.045 264 A CA 0.201 52.249 52.037 0.019 0.000 0.761 264 A CB -0.266 18.746 19.000 0.020 0.000 0.962 264 A HN 0.411 nan 8.150 nan 0.000 0.512 265 S N 1.289 116.990 115.700 0.003 0.000 2.573 265 S HA 0.248 4.717 4.470 -0.002 0.000 0.277 265 S C -0.002 174.599 174.600 0.002 0.000 1.346 265 S CA 0.278 58.465 58.200 -0.021 0.000 1.034 265 S CB 0.542 63.712 63.200 -0.049 0.000 0.879 265 S HN 0.812 nan 8.310 nan 0.000 0.528 266 D N -0.450 119.947 120.400 -0.006 0.000 2.757 266 D HA 0.594 5.232 4.640 -0.002 0.000 0.249 266 D C 0.468 176.767 176.300 -0.002 0.000 1.168 266 D CA -0.409 53.607 54.000 0.027 0.000 0.870 266 D CB 1.099 41.942 40.800 0.073 0.000 1.411 266 D HN 0.370 nan 8.370 nan 0.000 0.525 267 A N 3.338 126.177 122.820 0.031 0.000 1.865 267 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 267 A C 1.566 179.162 177.584 0.020 0.000 1.191 267 A CA 1.665 53.719 52.037 0.029 0.000 0.623 267 A CB -0.446 18.591 19.000 0.062 0.000 0.826 267 A HN 0.724 nan 8.150 nan 0.000 0.444 268 D N -0.378 120.064 120.400 0.069 0.000 2.219 268 D HA -0.153 4.486 4.640 -0.002 0.000 0.205 268 D C 1.779 177.834 176.300 -0.409 0.000 0.970 268 D CA 1.133 55.164 54.000 0.052 0.000 0.851 268 D CB -0.558 40.484 40.800 0.403 0.000 0.943 268 D HN 0.704 nan 8.370 nan 0.000 0.488 269 N N 0.697 119.089 118.700 -0.513 0.000 2.080 269 N HA -0.135 4.604 4.740 -0.002 0.000 0.189 269 N C 1.381 176.729 175.510 -0.271 0.000 1.036 269 N CA 1.558 54.100 53.050 -0.846 0.000 0.846 269 N CB 0.067 38.281 38.487 -0.455 0.000 1.015 269 N HN -0.044 nan 8.380 nan 0.000 0.423 270 T N 0.840 115.352 114.554 -0.069 0.000 2.788 270 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 270 T C 1.124 175.862 174.700 0.064 0.000 1.044 270 T CA 1.348 63.481 62.100 0.055 0.000 1.139 270 T CB -0.433 68.370 68.868 -0.109 0.000 0.867 270 T HN 0.272 nan 8.240 nan 0.000 0.454 271 D N 0.425 120.824 120.400 -0.002 0.000 2.088 271 D HA -0.066 4.572 4.640 -0.002 0.000 0.191 271 D C 1.630 177.966 176.300 0.060 0.000 0.992 271 D CA 0.861 54.882 54.000 0.036 0.000 0.831 271 D CB -0.527 40.309 40.800 0.060 0.000 0.973 271 D HN 0.278 nan 8.370 nan 0.000 0.447 272 F N 1.207 121.078 119.950 -0.131 0.000 2.087 272 F HA -0.286 4.239 4.527 -0.002 0.000 0.299 272 F C 2.159 177.945 175.800 -0.024 0.000 1.100 272 F CA 1.951 59.907 58.000 -0.073 0.000 1.226 272 F CB -0.374 38.496 39.000 -0.216 0.000 0.983 272 F HN -0.019 nan 8.300 nan 0.000 0.479 273 A N -0.052 122.883 122.820 0.191 0.000 1.978 273 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 273 A C 1.831 179.459 177.584 0.073 0.000 1.170 273 A CA 1.978 54.096 52.037 0.135 0.000 0.636 273 A CB -0.665 18.418 19.000 0.137 0.000 0.810 273 A HN 0.581 nan 8.150 nan 0.000 0.448 274 N N -1.082 117.661 118.700 0.072 0.000 2.282 274 N HA 0.054 4.793 4.740 -0.002 0.000 0.185 274 N C 1.010 176.510 175.510 -0.016 0.000 1.099 274 N CA 0.702 53.779 53.050 0.044 0.000 0.878 274 N CB 0.236 38.761 38.487 0.064 0.000 0.993 274 N HN 0.567 nan 8.380 nan 0.000 0.481 275 K N -0.032 120.331 120.400 -0.062 0.000 2.391 275 K HA 0.151 4.470 4.320 -0.002 0.000 0.197 275 K C 1.838 178.338 176.600 -0.167 0.000 1.087 275 K CA 0.189 56.425 56.287 -0.086 0.000 1.012 275 K CB 0.531 33.007 32.500 -0.041 0.000 0.925 275 K HN 0.027 nan 8.250 nan 0.000 0.547 276 S N 0.250 115.747 115.700 -0.337 0.000 2.387 276 S HA 0.026 4.495 4.470 -0.002 0.000 0.226 276 S C 1.539 175.998 174.600 -0.235 0.000 1.026 276 S CA 0.851 58.780 58.200 -0.453 0.000 0.972 276 S CB -0.090 62.452 63.200 -1.097 0.000 0.814 276 S HN 0.358 nan 8.310 nan 0.000 0.477 277 G N 1.409 110.120 108.800 -0.149 0.000 2.145 277 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.176 277 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.176 277 G C -0.285 174.649 174.900 0.056 0.000 1.013 277 G CA 0.049 45.147 45.100 -0.003 0.000 0.689 277 G HN 1.130 nan 8.290 nan 0.000 0.506 278 M N -1.264 118.320 119.600 -0.027 0.000 2.603 278 M HA 0.770 5.249 4.480 -0.002 0.000 0.275 278 M C -0.355 175.957 176.300 0.021 0.000 1.226 278 M CA -0.671 54.630 55.300 0.003 0.000 0.870 278 M CB 1.420 34.039 32.600 0.031 0.000 1.716 278 M HN 0.215 nan 8.290 nan 0.000 0.482 279 S N 1.716 117.401 115.700 -0.025 0.000 2.686 279 S HA 0.791 5.260 4.470 -0.002 0.000 0.270 279 S C -0.497 174.177 174.600 0.122 0.000 1.194 279 S CA -0.868 57.332 58.200 -0.000 0.000 0.990 279 S CB 0.935 64.082 63.200 -0.088 0.000 1.029 279 S HN 0.547 nan 8.310 nan 0.000 0.560 280 L N 0.245 121.517 121.223 0.082 0.000 2.256 280 L HA 0.575 4.914 4.340 -0.002 0.000 0.261 280 L C -0.354 176.641 176.870 0.209 0.000 1.022 280 L CA -0.688 54.265 54.840 0.188 0.000 0.828 280 L CB 0.955 43.110 42.059 0.161 0.000 1.374 280 L HN 0.589 nan 8.230 nan 0.000 0.436 281 L N 1.095 122.521 121.223 0.338 0.000 2.326 281 L HA 0.214 4.553 4.340 -0.002 0.000 0.278 281 L C 0.208 177.282 176.870 0.340 0.000 1.092 281 L CA -0.260 54.791 54.840 0.352 0.000 0.810 281 L CB 0.750 42.990 42.059 0.301 0.000 1.153 281 L HN 0.468 nan 8.230 nan 0.000 0.439 282 D N 2.963 123.520 120.400 0.261 0.000 2.551 282 D HA 0.043 4.682 4.640 -0.002 0.000 0.223 282 D C 0.842 177.161 176.300 0.032 0.000 1.144 282 D CA 0.124 54.205 54.000 0.135 0.000 1.025 282 D CB 0.252 41.056 40.800 0.008 0.000 1.085 282 D HN 0.295 nan 8.370 nan 0.000 0.506 283 F N 1.148 121.207 119.950 0.182 0.000 2.234 283 F HA -0.034 4.492 4.527 -0.002 0.000 0.299 283 F C 2.445 178.252 175.800 0.012 0.000 1.087 283 F CA 0.527 58.555 58.000 0.046 0.000 1.340 283 F CB 0.054 39.046 39.000 -0.014 0.000 1.031 283 F HN 0.163 nan 8.300 nan 0.000 0.500 284 R N -0.539 120.112 120.500 0.252 0.000 2.091 284 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 284 R C 2.215 178.612 176.300 0.162 0.000 1.136 284 R CA 1.812 58.021 56.100 0.181 0.000 0.959 284 R CB -1.105 29.317 30.300 0.204 0.000 0.856 284 R HN 0.323 nan 8.270 nan 0.000 0.437 285 F N 2.355 122.317 119.950 0.019 0.000 2.060 285 F HA -0.202 4.323 4.527 -0.002 0.000 0.295 285 F C 2.281 178.038 175.800 -0.071 0.000 1.120 285 F CA 1.666 59.666 58.000 0.001 0.000 1.205 285 F CB -0.653 38.346 39.000 -0.002 0.000 0.986 285 F HN 0.020 nan 8.300 nan 0.000 0.470 286 N N -0.109 118.621 118.700 0.050 0.000 2.069 286 N HA -0.277 4.462 4.740 -0.002 0.000 0.196 286 N C 1.865 177.317 175.510 -0.096 0.000 1.024 286 N CA 2.105 55.036 53.050 -0.198 0.000 0.869 286 N CB -0.295 37.790 38.487 -0.670 0.000 1.035 286 N HN 0.380 nan 8.380 nan 0.000 0.434 287 S N 0.490 116.164 115.700 -0.044 0.000 2.370 287 S HA -0.106 4.363 4.470 -0.002 0.000 0.226 287 S C 2.155 176.708 174.600 -0.078 0.000 1.033 287 S CA 1.283 59.468 58.200 -0.024 0.000 1.011 287 S CB -0.424 62.778 63.200 0.003 0.000 0.852 287 S HN 0.622 nan 8.310 nan 0.000 0.457 288 A N 1.087 123.829 122.820 -0.130 0.000 1.929 288 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 288 A C 2.324 179.747 177.584 -0.267 0.000 1.176 288 A CA 1.194 53.112 52.037 -0.199 0.000 0.628 288 A CB -0.778 18.092 19.000 -0.216 0.000 0.816 288 A HN 0.342 nan 8.150 nan 0.000 0.444 289 V N -0.157 119.579 119.914 -0.298 0.000 2.490 289 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 289 V C 2.580 178.752 176.094 0.131 0.000 1.061 289 V CA 2.189 64.404 62.300 -0.142 0.000 1.064 289 V CB -0.777 30.957 31.823 -0.148 0.000 0.670 289 V HN 0.510 nan 8.190 nan 0.000 0.461 290 R N -0.154 120.379 120.500 0.055 0.000 2.127 290 R HA 0.003 4.341 4.340 -0.002 0.000 0.217 290 R C 2.122 178.387 176.300 -0.057 0.000 1.074 290 R CA 0.922 57.048 56.100 0.043 0.000 0.991 290 R CB -0.204 30.091 30.300 -0.007 0.000 0.895 290 R HN 0.475 nan 8.270 nan 0.000 0.450 291 N N -0.122 118.523 118.700 -0.092 0.000 2.331 291 N HA -0.081 4.657 4.740 -0.002 0.000 0.180 291 N C 1.587 177.001 175.510 -0.160 0.000 1.019 291 N CA 0.854 53.835 53.050 -0.114 0.000 0.881 291 N CB 0.117 38.539 38.487 -0.108 0.000 0.972 291 N HN -0.001 nan 8.380 nan 0.000 0.435 292 V N -0.170 119.593 119.914 -0.251 0.000 2.341 292 V HA -0.011 4.107 4.120 -0.002 0.000 0.240 292 V C 1.666 177.529 176.094 -0.385 0.000 1.035 292 V CA 1.079 63.129 62.300 -0.418 0.000 1.033 292 V CB -0.600 30.790 31.823 -0.723 0.000 0.678 292 V HN 0.016 nan 8.190 nan 0.000 0.464 293 F N 0.460 120.384 119.950 -0.044 0.000 2.128 293 F HA 0.017 4.543 4.527 -0.002 0.000 0.295 293 F C 2.552 178.424 175.800 0.120 0.000 1.100 293 F CA 1.885 59.940 58.000 0.091 0.000 1.260 293 F CB -0.440 38.689 39.000 0.215 0.000 1.009 293 F HN -0.042 nan 8.300 nan 0.000 0.476 294 R N 0.382 120.964 120.500 0.137 0.000 2.041 294 R HA -0.049 4.290 4.340 -0.002 0.000 0.221 294 R C 1.706 177.925 176.300 -0.135 0.000 1.196 294 R CA 1.448 57.423 56.100 -0.210 0.000 0.969 294 R CB -0.368 29.453 30.300 -0.798 0.000 0.858 294 R HN 0.010 nan 8.270 nan 0.000 0.444 295 D N 0.866 121.184 120.400 -0.137 0.000 2.312 295 D HA -0.067 4.571 4.640 -0.002 0.000 0.211 295 D C -0.166 176.094 176.300 -0.067 0.000 0.964 295 D CA 0.601 54.544 54.000 -0.095 0.000 0.877 295 D CB -0.135 40.612 40.800 -0.088 0.000 0.924 295 D HN 0.308 nan 8.370 nan 0.000 0.515 296 N N 0.114 118.772 118.700 -0.070 0.000 2.738 296 N HA -0.150 4.588 4.740 -0.002 0.000 0.249 296 N C 0.303 175.777 175.510 -0.060 0.000 1.047 296 N CA 1.161 54.173 53.050 -0.063 0.000 0.707 296 N CB -1.625 36.840 38.487 -0.036 0.000 0.937 296 N HN 0.407 nan 8.380 nan 0.000 0.545 297 T N -4.853 109.657 114.554 -0.073 0.000 3.091 297 T HA 0.420 4.769 4.350 -0.002 0.000 0.277 297 T C 0.271 174.930 174.700 -0.067 0.000 0.996 297 T CA 0.028 62.092 62.100 -0.060 0.000 0.897 297 T CB 0.800 69.637 68.868 -0.052 0.000 1.109 297 T HN 0.113 nan 8.240 nan 0.000 0.534 298 S N 1.341 116.985 115.700 -0.093 0.000 2.565 298 S HA 0.612 5.081 4.470 -0.002 0.000 0.269 298 S C -1.387 173.131 174.600 -0.136 0.000 1.153 298 S CA -1.007 57.134 58.200 -0.099 0.000 0.835 298 S CB 1.841 64.970 63.200 -0.119 0.000 1.122 298 S HN 0.676 nan 8.310 nan 0.000 0.462 299 N N 0.285 118.919 118.700 -0.111 0.000 2.741 299 N HA 0.469 5.207 4.740 -0.002 0.000 0.310 299 N C 0.851 176.205 175.510 -0.260 0.000 1.295 299 N CA -0.873 52.086 53.050 -0.153 0.000 0.893 299 N CB -0.127 38.334 38.487 -0.044 0.000 1.247 299 N HN 0.322 nan 8.380 nan 0.000 0.596 300 M N -0.922 118.464 119.600 -0.356 0.000 2.260 300 M HA -0.104 4.374 4.480 -0.002 0.000 0.261 300 M C 1.146 177.118 176.300 -0.548 0.000 1.066 300 M CA 1.421 56.396 55.300 -0.540 0.000 1.082 300 M CB -1.506 30.811 32.600 -0.472 0.000 1.388 300 M HN 0.510 nan 8.290 nan 0.000 0.419 301 Y N 0.630 120.796 120.300 -0.222 0.000 2.089 301 Y HA -0.140 4.408 4.550 -0.002 0.000 0.282 301 Y C 2.685 178.473 175.900 -0.186 0.000 1.139 301 Y CA 1.719 59.722 58.100 -0.163 0.000 1.123 301 Y CB -1.333 37.068 38.460 -0.099 0.000 0.980 301 Y HN 0.293 nan 8.280 nan 0.000 0.493 302 A N -0.167 122.635 122.820 -0.031 0.000 1.927 302 A HA -0.252 4.066 4.320 -0.002 0.000 0.220 302 A C 2.245 179.735 177.584 -0.157 0.000 1.185 302 A CA 2.058 54.044 52.037 -0.086 0.000 0.639 302 A CB -1.195 17.739 19.000 -0.110 0.000 0.820 302 A HN 0.435 nan 8.150 nan 0.000 0.451 303 L N 0.137 121.184 121.223 -0.294 0.000 2.027 303 L HA -0.128 4.210 4.340 -0.002 0.000 0.206 303 L C 1.993 178.717 176.870 -0.243 0.000 1.074 303 L CA 2.801 57.420 54.840 -0.368 0.000 0.745 303 L CB -0.793 40.882 42.059 -0.641 0.000 0.898 303 L HN 0.523 nan 8.230 nan 0.000 0.433 304 D N -1.710 118.497 120.400 -0.322 0.000 2.117 304 D HA -0.217 4.422 4.640 -0.002 0.000 0.197 304 D C 2.304 178.633 176.300 0.047 0.000 0.987 304 D CA 1.359 55.321 54.000 -0.064 0.000 0.829 304 D CB -0.059 40.736 40.800 -0.008 0.000 0.961 304 D HN 0.341 nan 8.370 nan 0.000 0.460 305 S N -1.037 114.673 115.700 0.017 0.000 2.419 305 S HA -0.149 4.319 4.470 -0.002 0.000 0.233 305 S C 1.840 176.463 174.600 0.038 0.000 1.016 305 S CA 1.076 59.299 58.200 0.038 0.000 0.974 305 S CB -0.442 62.773 63.200 0.024 0.000 0.786 305 S HN 0.342 nan 8.310 nan 0.000 0.492 306 M N 0.975 120.590 119.600 0.025 0.000 2.123 306 M HA -0.033 4.446 4.480 -0.002 0.000 0.263 306 M C 1.715 178.083 176.300 0.114 0.000 1.069 306 M CA 1.464 56.797 55.300 0.055 0.000 1.133 306 M CB -0.768 31.848 32.600 0.026 0.000 1.356 306 M HN 0.290 nan 8.290 nan 0.000 0.415 307 I N 1.741 122.396 120.570 0.141 0.000 2.151 307 I HA -0.350 3.818 4.170 -0.002 0.000 0.243 307 I C 1.997 178.200 176.117 0.145 0.000 1.080 307 I CA 1.529 62.938 61.300 0.183 0.000 1.339 307 I CB -1.989 36.137 38.000 0.210 0.000 1.039 307 I HN 0.371 nan 8.210 nan 0.000 0.409 308 N N 0.170 118.943 118.700 0.121 0.000 2.142 308 N HA -0.130 4.608 4.740 -0.002 0.000 0.186 308 N C 2.062 177.612 175.510 0.067 0.000 1.023 308 N CA 1.436 54.543 53.050 0.096 0.000 0.852 308 N CB -0.424 38.117 38.487 0.089 0.000 0.998 308 N HN 0.242 nan 8.380 nan 0.000 0.424 309 S N 0.302 116.035 115.700 0.054 0.000 2.368 309 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 309 S C 2.039 176.637 174.600 -0.004 0.000 1.029 309 S CA 2.064 60.275 58.200 0.018 0.000 0.988 309 S CB -0.504 62.701 63.200 0.008 0.000 0.838 309 S HN 0.614 nan 8.310 nan 0.000 0.462 310 T N 0.118 114.702 114.554 0.051 0.000 2.777 310 T HA 0.132 4.481 4.350 -0.002 0.000 0.266 310 T C 1.982 176.745 174.700 0.105 0.000 1.040 310 T CA 1.215 63.359 62.100 0.073 0.000 1.141 310 T CB -0.984 68.037 68.868 0.255 0.000 0.868 310 T HN 0.403 nan 8.240 nan 0.000 0.444 311 A N 0.869 123.762 122.820 0.122 0.000 2.076 311 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 311 A C 2.486 180.111 177.584 0.068 0.000 1.160 311 A CA 2.038 54.144 52.037 0.114 0.000 0.653 311 A CB -1.290 17.774 19.000 0.106 0.000 0.801 311 A HN 0.541 nan 8.150 nan 0.000 0.455 312 T N -1.208 113.362 114.554 0.027 0.000 3.031 312 T HA -0.001 4.348 4.350 -0.002 0.000 0.254 312 T C 1.333 176.003 174.700 -0.050 0.000 1.060 312 T CA 1.069 63.168 62.100 -0.003 0.000 1.135 312 T CB -0.202 68.664 68.868 -0.002 0.000 0.896 312 T HN 0.461 nan 8.240 nan 0.000 0.472 313 D N 0.006 120.321 120.400 -0.140 0.000 2.149 313 D HA 0.046 4.684 4.640 -0.002 0.000 0.206 313 D C -0.073 176.090 176.300 -0.229 0.000 0.967 313 D CA 0.821 54.665 54.000 -0.260 0.000 0.848 313 D CB -0.171 40.345 40.800 -0.474 0.000 0.998 313 D HN 0.360 nan 8.370 nan 0.000 0.474 314 Y N 1.875 122.193 120.300 0.030 0.000 2.359 314 Y HA 0.129 4.678 4.550 -0.002 0.000 0.334 314 Y C 1.482 177.397 175.900 0.026 0.000 1.058 314 Y CA -0.773 57.346 58.100 0.031 0.000 1.244 314 Y CB 0.314 38.803 38.460 0.049 0.000 1.187 314 Y HN -0.214 nan 8.280 nan 0.000 0.510 315 N N 2.007 120.820 118.700 0.189 0.000 2.060 315 N HA -0.203 4.536 4.740 -0.002 0.000 0.195 315 N C -0.108 175.452 175.510 0.084 0.000 1.028 315 N CA 1.527 54.634 53.050 0.096 0.000 0.861 315 N CB -0.052 38.478 38.487 0.072 0.000 1.029 315 N HN 0.649 nan 8.380 nan 0.000 0.428 316 Q N -0.578 119.301 119.800 0.133 0.000 2.798 316 Q HA 0.271 4.610 4.340 -0.002 0.000 0.250 316 Q C 0.467 176.562 176.000 0.158 0.000 1.006 316 Q CA -0.139 55.747 55.803 0.138 0.000 0.759 316 Q CB 1.788 30.642 28.738 0.194 0.000 1.201 316 Q HN -0.087 nan 8.270 nan 0.000 0.486 317 V N 2.512 122.528 119.914 0.170 0.000 2.568 317 V HA -0.319 3.800 4.120 -0.002 0.000 0.253 317 V C 0.997 177.153 176.094 0.104 0.000 1.072 317 V CA 2.203 64.603 62.300 0.167 0.000 1.084 317 V CB -0.099 31.842 31.823 0.197 0.000 0.676 317 V HN 0.807 nan 8.190 nan 0.000 0.469 318 N N -0.022 118.761 118.700 0.138 0.000 2.635 318 N HA -0.105 4.633 4.740 -0.002 0.000 0.191 318 N C 0.584 176.172 175.510 0.130 0.000 1.155 318 N CA 0.976 54.102 53.050 0.127 0.000 0.927 318 N CB 0.014 38.630 38.487 0.214 0.000 0.976 318 N HN 0.576 nan 8.380 nan 0.000 0.448 319 D N -0.286 120.214 120.400 0.166 0.000 2.398 319 D HA 0.030 4.669 4.640 -0.002 0.000 0.210 319 D C 0.301 176.678 176.300 0.128 0.000 1.094 319 D CA 0.252 54.401 54.000 0.250 0.000 0.839 319 D CB 0.322 41.322 40.800 0.333 0.000 0.963 319 D HN 0.137 nan 8.370 nan 0.000 0.506 320 Q N 0.577 120.372 119.800 -0.008 0.000 2.417 320 Q HA 0.254 4.592 4.340 -0.002 0.000 0.241 320 Q C 0.120 176.081 176.000 -0.065 0.000 1.008 320 Q CA -0.193 55.560 55.803 -0.083 0.000 0.901 320 Q CB 1.499 30.132 28.738 -0.176 0.000 1.259 320 Q HN -0.118 nan 8.270 nan 0.000 0.489 321 V N 1.877 121.773 119.914 -0.029 0.000 2.313 321 V HA 0.251 4.370 4.120 -0.002 0.000 0.278 321 V C 0.281 176.445 176.094 0.116 0.000 1.017 321 V CA -0.727 61.564 62.300 -0.015 0.000 0.823 321 V CB 0.861 32.639 31.823 -0.075 0.000 1.010 321 V HN 0.875 nan 8.190 nan 0.000 0.443 322 T N 2.412 116.929 114.554 -0.062 0.000 2.882 322 T HA 0.803 5.152 4.350 -0.002 0.000 0.287 322 T C -0.555 174.294 174.700 0.249 0.000 1.014 322 T CA -0.349 61.643 62.100 -0.181 0.000 1.049 322 T CB 1.228 69.626 68.868 -0.783 0.000 1.001 322 T HN 0.854 nan 8.240 nan 0.000 0.525 323 F N -1.005 118.996 119.950 0.084 0.000 2.746 323 F HA 0.421 4.947 4.527 -0.002 0.000 0.311 323 F C 0.137 176.085 175.800 0.247 0.000 1.135 323 F CA -1.500 56.589 58.000 0.148 0.000 0.954 323 F CB 0.480 39.539 39.000 0.098 0.000 1.276 323 F HN 0.586 nan 8.300 nan 0.000 0.440 324 I N -0.779 119.990 120.570 0.333 0.000 3.783 324 I HA 0.385 4.554 4.170 -0.002 0.000 0.310 324 I C -0.692 175.674 176.117 0.415 0.000 1.274 324 I CA 0.453 61.936 61.300 0.304 0.000 1.294 324 I CB 0.004 38.086 38.000 0.136 0.000 1.051 324 I HN 0.717 nan 8.210 nan 0.000 0.435 325 D N 0.332 121.015 120.400 0.472 0.000 2.808 325 D HA 0.290 4.929 4.640 -0.002 0.000 0.294 325 D C -1.068 175.361 176.300 0.216 0.000 1.278 325 D CA -0.656 53.576 54.000 0.386 0.000 0.756 325 D CB 0.466 41.451 40.800 0.309 0.000 1.271 325 D HN 0.305 nan 8.370 nan 0.000 0.425 326 N N -2.487 116.132 118.700 -0.134 0.000 3.517 326 N HA 0.136 4.874 4.740 -0.002 0.000 0.329 326 N C 0.803 175.735 175.510 -0.963 0.000 1.569 326 N CA -0.227 52.382 53.050 -0.735 0.000 0.852 326 N CB -0.348 37.860 38.487 -0.464 0.000 1.955 326 N HN 0.614 nan 8.380 nan 0.000 0.555 327 H N -1.584 116.991 119.070 -0.825 0.000 2.518 327 H HA 0.101 4.655 4.556 -0.002 0.000 0.289 327 H C -0.766 174.558 175.328 -0.008 0.000 1.051 327 H CA 1.110 57.014 56.048 -0.240 0.000 1.280 327 H CB -0.269 29.672 29.762 0.298 0.000 1.380 327 H HN 0.487 nan 8.280 nan 0.000 0.566 328 D N 1.153 121.333 120.400 -0.367 0.000 2.755 328 D HA 0.226 4.865 4.640 -0.002 0.000 0.257 328 D C 0.620 176.919 176.300 -0.001 0.000 1.291 328 D CA 0.003 53.912 54.000 -0.152 0.000 0.836 328 D CB 0.381 41.072 40.800 -0.182 0.000 1.059 328 D HN 0.580 nan 8.370 nan 0.000 0.486 329 M N -2.447 117.159 119.600 0.011 0.000 2.895 329 M HA 0.388 4.867 4.480 -0.002 0.000 0.271 329 M C -1.772 174.567 176.300 0.064 0.000 1.174 329 M CA -0.939 54.407 55.300 0.076 0.000 0.816 329 M CB 1.690 34.393 32.600 0.171 0.000 1.647 329 M HN -0.439 nan 8.290 nan 0.000 0.506 330 D N 2.365 122.805 120.400 0.068 0.000 2.399 330 D HA 0.260 4.899 4.640 -0.002 0.000 0.241 330 D C -0.085 176.269 176.300 0.089 0.000 1.133 330 D CA 0.104 54.140 54.000 0.060 0.000 0.890 330 D CB 0.648 41.468 40.800 0.034 0.000 1.201 330 D HN 0.331 nan 8.370 nan 0.000 0.432 331 R N 1.194 121.758 120.500 0.107 0.000 2.811 331 R HA -0.037 4.302 4.340 -0.002 0.000 0.265 331 R C 1.124 177.531 176.300 0.178 0.000 1.026 331 R CA -0.130 56.068 56.100 0.163 0.000 1.142 331 R CB -0.187 30.200 30.300 0.145 0.000 1.027 331 R HN 0.517 nan 8.270 nan 0.000 0.465 332 F N 1.269 121.283 119.950 0.107 0.000 2.186 332 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 332 F C 0.972 176.831 175.800 0.099 0.000 1.090 332 F CA 1.239 59.301 58.000 0.104 0.000 1.307 332 F CB 0.040 39.106 39.000 0.110 0.000 1.019 332 F HN 0.232 nan 8.300 nan 0.000 0.489 333 K N 1.055 121.688 120.400 0.387 0.000 2.249 333 K HA 0.379 4.698 4.320 -0.002 0.000 0.280 333 K C -0.824 175.865 176.600 0.148 0.000 1.033 333 K CA 0.147 56.609 56.287 0.292 0.000 0.946 333 K CB 0.866 33.549 32.500 0.306 0.000 1.005 333 K HN 0.162 nan 8.250 nan 0.000 0.469 334 T N 1.042 115.659 114.554 0.105 0.000 2.671 334 T HA 0.154 4.502 4.350 -0.002 0.000 0.300 334 T C 0.709 175.439 174.700 0.049 0.000 1.238 334 T CA -0.162 61.972 62.100 0.057 0.000 1.020 334 T CB 0.950 69.830 68.868 0.020 0.000 1.503 334 T HN 0.530 nan 8.240 nan 0.000 0.497 335 S N 0.613 116.331 115.700 0.030 0.000 2.368 335 S HA -0.045 4.424 4.470 -0.002 0.000 0.224 335 S C 2.228 176.840 174.600 0.021 0.000 1.029 335 S CA 1.005 59.218 58.200 0.023 0.000 0.988 335 S CB -0.785 62.424 63.200 0.014 0.000 0.838 335 S HN 0.797 nan 8.310 nan 0.000 0.462 336 A N 1.506 124.336 122.820 0.016 0.000 1.968 336 A HA 0.321 4.639 4.320 -0.002 0.000 0.217 336 A C 1.127 178.727 177.584 0.028 0.000 1.169 336 A CA 0.491 52.537 52.037 0.014 0.000 0.638 336 A CB -0.673 18.329 19.000 0.003 0.000 0.812 336 A HN 0.385 nan 8.150 nan 0.000 0.446 337 V N 3.213 123.150 119.914 0.037 0.000 2.521 337 V HA 0.120 4.239 4.120 -0.002 0.000 0.286 337 V C -0.129 176.030 176.094 0.107 0.000 1.034 337 V CA -0.523 61.825 62.300 0.080 0.000 1.045 337 V CB 0.348 32.224 31.823 0.088 0.000 0.974 337 V HN 0.709 nan 8.190 nan 0.000 0.480 338 N N 3.969 122.738 118.700 0.115 0.000 2.443 338 N HA 0.253 4.992 4.740 -0.002 0.000 0.293 338 N C 0.430 176.000 175.510 0.100 0.000 1.159 338 N CA -0.806 52.291 53.050 0.078 0.000 0.904 338 N CB 0.919 39.434 38.487 0.045 0.000 1.214 338 N HN 0.374 nan 8.380 nan 0.000 0.513 339 N N 1.031 119.736 118.700 0.008 0.000 2.049 339 N HA -0.265 4.473 4.740 -0.002 0.000 0.198 339 N C 1.532 177.101 175.510 0.099 0.000 1.030 339 N CA 1.648 54.697 53.050 -0.001 0.000 0.870 339 N CB -0.450 37.891 38.487 -0.243 0.000 1.045 339 N HN 0.572 nan 8.380 nan 0.000 0.434 340 R N 1.254 121.795 120.500 0.069 0.000 2.096 340 R HA 0.006 4.344 4.340 -0.002 0.000 0.240 340 R C 1.842 178.198 176.300 0.094 0.000 1.139 340 R CA 1.335 57.482 56.100 0.079 0.000 0.952 340 R CB -0.323 30.019 30.300 0.071 0.000 0.854 340 R HN 0.154 nan 8.270 nan 0.000 0.436 341 R N 0.164 120.752 120.500 0.146 0.000 2.105 341 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 341 R C 2.023 178.388 176.300 0.109 0.000 1.135 341 R CA 1.057 57.290 56.100 0.222 0.000 0.967 341 R CB -1.126 29.375 30.300 0.335 0.000 0.861 341 R HN 0.287 nan 8.270 nan 0.000 0.442 342 L N 1.682 122.955 121.223 0.082 0.000 1.994 342 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 342 L C 1.798 178.515 176.870 -0.256 0.000 1.071 342 L CA 1.909 56.615 54.840 -0.224 0.000 0.745 342 L CB -0.949 41.183 42.059 0.123 0.000 0.892 342 L HN 0.176 nan 8.230 nan 0.000 0.431 343 E N -0.649 119.522 120.200 -0.048 0.000 2.097 343 E HA -0.288 4.061 4.350 -0.002 0.000 0.196 343 E C 2.136 178.655 176.600 -0.134 0.000 1.000 343 E CA 1.630 58.004 56.400 -0.044 0.000 0.804 343 E CB -0.120 29.609 29.700 0.049 0.000 0.740 343 E HN 0.605 nan 8.360 nan 0.000 0.454 344 Q N -0.027 119.666 119.800 -0.179 0.000 2.050 344 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 344 Q C 2.345 177.956 176.000 -0.648 0.000 0.980 344 Q CA 1.241 56.856 55.803 -0.314 0.000 0.840 344 Q CB -0.189 28.414 28.738 -0.225 0.000 0.898 344 Q HN 0.287 nan 8.270 nan 0.000 0.424 345 A N 0.915 123.242 122.820 -0.823 0.000 1.908 345 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 345 A C 2.082 179.502 177.584 -0.273 0.000 1.181 345 A CA 1.125 52.724 52.037 -0.729 0.000 0.627 345 A CB -0.696 17.877 19.000 -0.713 0.000 0.818 345 A HN 0.261 nan 8.150 nan 0.000 0.445 346 L N -0.807 120.262 121.223 -0.256 0.000 1.961 346 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 346 L C 3.170 180.009 176.870 -0.051 0.000 1.072 346 L CA 1.281 56.049 54.840 -0.119 0.000 0.749 346 L CB -0.720 41.265 42.059 -0.125 0.000 0.889 346 L HN 0.426 nan 8.230 nan 0.000 0.432 347 A N -0.111 122.671 122.820 -0.063 0.000 1.884 347 A HA -0.329 3.990 4.320 -0.002 0.000 0.219 347 A C 2.214 179.830 177.584 0.054 0.000 1.197 347 A CA 2.200 54.226 52.037 -0.018 0.000 0.637 347 A CB -1.148 17.838 19.000 -0.023 0.000 0.827 347 A HN 0.433 nan 8.150 nan 0.000 0.450 348 F N 1.342 121.262 119.950 -0.049 0.000 2.091 348 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 348 F C 2.508 178.403 175.800 0.158 0.000 1.103 348 F CA 2.494 60.550 58.000 0.093 0.000 1.228 348 F CB -0.747 38.259 39.000 0.009 0.000 0.984 348 F HN 0.227 nan 8.300 nan 0.000 0.477 349 T N 1.217 115.856 114.554 0.141 0.000 2.821 349 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 349 T C 2.050 176.728 174.700 -0.036 0.000 1.046 349 T CA 1.657 63.829 62.100 0.119 0.000 1.139 349 T CB -0.454 68.543 68.868 0.216 0.000 0.871 349 T HN 0.235 nan 8.240 nan 0.000 0.454 350 L N 1.305 122.509 121.223 -0.032 0.000 2.156 350 L HA -0.017 4.321 4.340 -0.002 0.000 0.208 350 L C 2.605 179.429 176.870 -0.077 0.000 1.095 350 L CA 1.149 55.955 54.840 -0.057 0.000 0.770 350 L CB -0.766 41.264 42.059 -0.049 0.000 0.914 350 L HN 0.354 nan 8.230 nan 0.000 0.439 351 T N -4.704 109.813 114.554 -0.061 0.000 3.107 351 T HA 0.165 4.514 4.350 -0.002 0.000 0.249 351 T C 0.877 175.559 174.700 -0.030 0.000 1.096 351 T CA -0.207 61.875 62.100 -0.030 0.000 1.012 351 T CB 0.133 69.014 68.868 0.021 0.000 0.977 351 T HN 0.011 nan 8.240 nan 0.000 0.527 352 S N 2.042 117.648 115.700 -0.157 0.000 2.681 352 S HA 0.489 4.958 4.470 -0.002 0.000 0.270 352 S C 0.450 174.954 174.600 -0.159 0.000 1.209 352 S CA -0.987 57.080 58.200 -0.221 0.000 0.988 352 S CB 0.621 63.611 63.200 -0.350 0.000 1.006 352 S HN 0.557 nan 8.310 nan 0.000 0.558 353 R N 0.802 121.223 120.500 -0.131 0.000 2.298 353 R HA 0.591 4.930 4.340 -0.002 0.000 0.310 353 R C 0.250 176.460 176.300 -0.149 0.000 1.068 353 R CA 0.318 56.363 56.100 -0.092 0.000 0.957 353 R CB -0.713 29.584 30.300 -0.006 0.000 1.003 353 R HN 0.855 nan 8.270 nan 0.000 0.454 354 G N 1.078 109.800 108.800 -0.129 0.000 2.373 354 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.634 354 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.634 354 G C -1.633 173.165 174.900 -0.170 0.000 1.267 354 G CA -0.419 44.599 45.100 -0.136 0.000 1.008 354 G HN 0.515 nan 8.290 nan 0.000 0.497 355 V N 2.858 122.674 119.914 -0.163 0.000 2.370 355 V HA 0.624 4.742 4.120 -0.002 0.000 0.279 355 V C -1.739 174.276 176.094 -0.132 0.000 1.029 355 V CA -0.904 61.286 62.300 -0.183 0.000 0.870 355 V CB 1.569 33.238 31.823 -0.257 0.000 0.984 355 V HN 0.709 nan 8.190 nan 0.000 0.451 356 P HA 0.665 nan 4.420 nan 0.000 0.293 356 P C -1.155 176.187 177.300 0.070 0.000 1.291 356 P CA -0.685 62.401 63.100 -0.024 0.000 0.867 356 P CB 2.240 33.910 31.700 -0.050 0.000 1.074 357 A N 3.628 126.547 122.820 0.164 0.000 2.393 357 A HA 0.719 5.038 4.320 -0.002 0.000 0.306 357 A C -0.650 177.058 177.584 0.207 0.000 1.050 357 A CA -0.819 51.357 52.037 0.232 0.000 0.724 357 A CB 0.801 20.037 19.000 0.394 0.000 1.248 357 A HN 0.443 nan 8.150 nan 0.000 0.424 358 I N 2.494 123.148 120.570 0.140 0.000 2.339 358 I HA 0.213 4.381 4.170 -0.002 0.000 0.290 358 I C -0.607 175.485 176.117 -0.042 0.000 0.994 358 I CA -0.702 60.647 61.300 0.081 0.000 1.191 358 I CB 1.170 39.219 38.000 0.080 0.000 1.343 358 I HN 0.715 nan 8.210 nan 0.000 0.458 359 Y N 8.344 128.556 120.300 -0.147 0.000 2.511 359 Y HA 0.035 4.584 4.550 -0.002 0.000 0.332 359 Y C 0.140 175.794 175.900 -0.409 0.000 1.177 359 Y CA -0.875 57.077 58.100 -0.247 0.000 1.422 359 Y CB 0.179 38.562 38.460 -0.128 0.000 1.271 359 Y HN 0.467 nan 8.280 nan 0.000 0.550 360 Y N 3.250 123.076 120.300 -0.790 0.000 2.904 360 Y HA 0.303 4.852 4.550 -0.002 0.000 0.336 360 Y C 1.035 176.793 175.900 -0.235 0.000 1.263 360 Y CA -0.613 57.096 58.100 -0.651 0.000 1.547 360 Y CB -0.129 38.083 38.460 -0.413 0.000 1.272 360 Y HN 0.954 nan 8.280 nan 0.000 0.596 361 G N 2.470 111.263 108.800 -0.012 0.000 2.137 361 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.237 361 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.237 361 G C 0.563 175.391 174.900 -0.121 0.000 1.002 361 G CA 0.420 45.480 45.100 -0.067 0.000 0.702 361 G HN 0.885 nan 8.290 nan 0.000 0.515 362 T N 0.798 115.294 114.554 -0.096 0.000 2.894 362 T HA -0.005 4.344 4.350 -0.002 0.000 0.258 362 T C 2.231 176.795 174.700 -0.227 0.000 1.043 362 T CA 1.470 63.497 62.100 -0.121 0.000 1.141 362 T CB -0.128 68.697 68.868 -0.072 0.000 0.873 362 T HN 0.683 nan 8.240 nan 0.000 0.449 363 E N 1.592 121.719 120.200 -0.121 0.000 2.331 363 E HA -0.182 4.166 4.350 -0.002 0.000 0.199 363 E C 1.045 177.539 176.600 -0.176 0.000 1.008 363 E CA 1.054 57.367 56.400 -0.146 0.000 0.843 363 E CB -0.201 29.490 29.700 -0.016 0.000 0.761 363 E HN 0.396 nan 8.360 nan 0.000 0.507 364 Q N -0.194 119.546 119.800 -0.101 0.000 2.189 364 Q HA 0.089 4.428 4.340 -0.002 0.000 0.221 364 Q C -0.440 175.580 176.000 0.032 0.000 0.848 364 Q CA -0.515 55.285 55.803 -0.005 0.000 1.007 364 Q CB -0.323 28.437 28.738 0.036 0.000 1.116 364 Q HN 0.303 nan 8.270 nan 0.000 0.481 365 Y N -0.831 119.503 120.300 0.058 0.000 4.396 365 Y HA -0.307 4.242 4.550 -0.002 0.000 0.216 365 Y C 0.639 176.560 175.900 0.035 0.000 1.080 365 Y CA 0.117 58.247 58.100 0.050 0.000 1.811 365 Y CB -2.163 36.330 38.460 0.054 0.000 1.591 365 Y HN 0.292 nan 8.280 nan 0.000 0.626 366 L N 1.576 122.840 121.223 0.067 0.000 2.653 366 L HA -0.036 4.303 4.340 -0.002 0.000 0.288 366 L C 1.063 177.964 176.870 0.052 0.000 1.243 366 L CA 1.366 56.221 54.840 0.025 0.000 0.906 366 L CB 0.435 42.444 42.059 -0.084 0.000 1.154 366 L HN 0.436 nan 8.230 nan 0.000 0.498 367 T N 0.747 115.333 114.554 0.052 0.000 2.949 367 T HA 0.850 5.199 4.350 -0.002 0.000 0.287 367 T C -0.088 174.635 174.700 0.039 0.000 1.034 367 T CA -0.247 61.890 62.100 0.061 0.000 1.018 367 T CB 2.074 70.978 68.868 0.061 0.000 1.135 367 T HN 0.930 nan 8.240 nan 0.000 0.532 368 G N 0.808 109.636 108.800 0.047 0.000 1.875 368 G HA2 0.201 4.160 3.960 -0.002 0.000 0.218 368 G HA3 0.201 4.160 3.960 -0.002 0.000 0.218 368 G C -1.506 173.423 174.900 0.047 0.000 1.648 368 G CA -1.063 44.059 45.100 0.038 0.000 0.941 368 G HN 0.846 nan 8.290 nan 0.000 0.689 369 N N 1.262 119.982 118.700 0.034 0.000 2.425 369 N HA 0.611 5.350 4.740 -0.002 0.000 0.268 369 N C 0.646 176.171 175.510 0.025 0.000 0.991 369 N CA 0.447 53.516 53.050 0.031 0.000 0.931 369 N CB 1.724 40.224 38.487 0.022 0.000 1.130 369 N HN 1.484 nan 8.380 nan 0.000 0.493 370 G N 1.927 110.744 108.800 0.029 0.000 2.829 370 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.628 370 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.628 370 G C -0.894 174.022 174.900 0.027 0.000 1.412 370 G CA -0.804 44.308 45.100 0.019 0.000 0.864 370 G HN 0.595 nan 8.290 nan 0.000 0.544 371 D N 0.623 121.037 120.400 0.024 0.000 2.312 371 D HA 0.501 5.139 4.640 -0.002 0.000 0.252 371 D C -0.314 176.011 176.300 0.042 0.000 1.150 371 D CA -1.372 52.657 54.000 0.048 0.000 0.870 371 D CB 1.314 42.147 40.800 0.055 0.000 1.153 371 D HN 0.219 nan 8.370 nan 0.000 0.457 372 P HA 0.170 nan 4.420 nan 0.000 0.275 372 P C 0.218 177.523 177.300 0.009 0.000 1.310 372 P CA -0.126 63.001 63.100 0.046 0.000 0.904 372 P CB 0.678 32.397 31.700 0.032 0.000 1.381 373 D N 1.853 122.258 120.400 0.009 0.000 2.271 373 D HA -0.140 4.499 4.640 -0.002 0.000 0.207 373 D C 0.914 177.225 176.300 0.018 0.000 0.983 373 D CA 1.006 55.009 54.000 0.006 0.000 0.878 373 D CB -0.139 40.666 40.800 0.009 0.000 0.920 373 D HN 0.396 nan 8.370 nan 0.000 0.479 374 N N 0.206 118.930 118.700 0.040 0.000 2.313 374 N HA -0.031 4.708 4.740 -0.002 0.000 0.207 374 N C 0.133 175.697 175.510 0.091 0.000 1.141 374 N CA -0.007 53.093 53.050 0.083 0.000 0.830 374 N CB 0.100 38.660 38.487 0.121 0.000 1.008 374 N HN 0.021 nan 8.380 nan 0.000 0.481 375 R N 0.018 120.526 120.500 0.013 0.000 2.772 375 R HA 0.440 4.779 4.340 -0.002 0.000 0.358 375 R C -0.218 176.095 176.300 0.023 0.000 1.143 375 R CA -0.275 55.805 56.100 -0.034 0.000 1.153 375 R CB 0.909 31.049 30.300 -0.267 0.000 1.329 375 R HN 0.201 nan 8.270 nan 0.000 0.615 376 A N 0.896 123.744 122.820 0.046 0.000 2.310 376 A HA 0.251 4.570 4.320 -0.002 0.000 0.260 376 A C -0.041 177.621 177.584 0.130 0.000 1.112 376 A CA -0.240 51.822 52.037 0.042 0.000 0.804 376 A CB 0.378 19.388 19.000 0.016 0.000 1.081 376 A HN 0.327 nan 8.150 nan 0.000 0.499 377 K N -0.269 120.184 120.400 0.089 0.000 2.237 377 K HA 0.308 4.626 4.320 -0.002 0.000 0.270 377 K C 0.005 176.684 176.600 0.132 0.000 1.015 377 K CA -0.480 55.876 56.287 0.115 0.000 0.949 377 K CB 0.444 32.977 32.500 0.054 0.000 0.976 377 K HN 0.619 nan 8.250 nan 0.000 0.472 378 M N 6.992 126.689 119.600 0.162 0.000 2.303 378 M HA 0.060 4.539 4.480 -0.002 0.000 0.350 378 M C -1.936 174.276 176.300 -0.146 0.000 1.518 378 M CA -1.477 53.855 55.300 0.053 0.000 1.070 378 M CB 0.855 33.430 32.600 -0.040 0.000 1.910 378 M HN 0.529 nan 8.290 nan 0.000 0.458 379 P HA 0.055 nan 4.420 nan 0.000 0.215 379 P C -0.039 177.122 177.300 -0.232 0.000 1.157 379 P CA 0.485 63.503 63.100 -0.137 0.000 0.869 379 P CB 0.394 32.056 31.700 -0.063 0.000 0.781 380 S N -2.081 113.420 115.700 -0.332 0.000 2.632 380 S HA 0.593 5.062 4.470 -0.002 0.000 0.289 380 S C -0.926 173.265 174.600 -0.681 0.000 1.115 380 S CA -0.610 57.391 58.200 -0.331 0.000 0.889 380 S CB 0.662 63.804 63.200 -0.096 0.000 1.116 380 S HN -0.125 nan 8.310 nan 0.000 0.486 381 F N 1.693 121.566 119.950 -0.128 0.000 2.791 381 F HA 0.383 4.909 4.527 -0.002 0.000 0.308 381 F C 1.076 176.926 175.800 0.084 0.000 1.138 381 F CA -0.373 57.474 58.000 -0.256 0.000 1.294 381 F CB 0.558 39.301 39.000 -0.428 0.000 0.975 381 F HN 0.478 nan 8.300 nan 0.000 0.512 382 S N 0.985 116.781 115.700 0.162 0.000 2.549 382 S HA 0.100 4.569 4.470 -0.002 0.000 0.283 382 S C 1.020 175.643 174.600 0.039 0.000 1.320 382 S CA -0.129 58.131 58.200 0.100 0.000 1.058 382 S CB 0.626 63.863 63.200 0.062 0.000 0.882 382 S HN 0.486 nan 8.310 nan 0.000 0.498 383 K N 3.023 123.243 120.400 -0.300 0.000 2.373 383 K HA 0.178 4.496 4.320 -0.002 0.000 0.202 383 K C 1.268 177.351 176.600 -0.861 0.000 1.025 383 K CA -0.031 55.527 56.287 -1.215 0.000 1.115 383 K CB 0.378 32.285 32.500 -0.989 0.000 0.858 383 K HN 0.481 nan 8.250 nan 0.000 0.525 384 S N 0.925 116.431 115.700 -0.324 0.000 2.458 384 S HA -0.054 4.415 4.470 -0.002 0.000 0.223 384 S C 1.032 175.624 174.600 -0.013 0.000 1.019 384 S CA 0.355 58.468 58.200 -0.144 0.000 0.937 384 S CB -0.033 63.128 63.200 -0.066 0.000 0.788 384 S HN 0.517 nan 8.310 nan 0.000 0.511 385 T N 1.058 115.660 114.554 0.080 0.000 2.939 385 T HA 0.015 4.364 4.350 -0.002 0.000 0.319 385 T C 1.211 176.042 174.700 0.219 0.000 1.082 385 T CA 0.286 62.517 62.100 0.220 0.000 1.133 385 T CB 0.383 69.438 68.868 0.312 0.000 1.019 385 T HN 0.075 nan 8.240 nan 0.000 0.548 386 T N 2.339 117.041 114.554 0.247 0.000 2.788 386 T HA -0.034 4.315 4.350 -0.002 0.000 0.268 386 T C 2.379 177.192 174.700 0.188 0.000 1.044 386 T CA 1.311 63.527 62.100 0.193 0.000 1.139 386 T CB -0.715 68.256 68.868 0.172 0.000 0.867 386 T HN 0.847 nan 8.240 nan 0.000 0.454 387 A N 0.744 123.687 122.820 0.204 0.000 1.969 387 A HA 0.010 4.328 4.320 -0.002 0.000 0.218 387 A C 1.950 179.560 177.584 0.043 0.000 1.169 387 A CA 1.030 53.086 52.037 0.032 0.000 0.635 387 A CB -0.828 18.012 19.000 -0.267 0.000 0.810 387 A HN 0.476 nan 8.150 nan 0.000 0.445 388 F N 1.290 121.212 119.950 -0.046 0.000 2.146 388 F HA -0.146 4.379 4.527 -0.002 0.000 0.298 388 F C 2.117 177.901 175.800 -0.027 0.000 1.096 388 F CA 1.643 59.622 58.000 -0.035 0.000 1.275 388 F CB -0.374 38.621 39.000 -0.008 0.000 1.008 388 F HN 0.275 nan 8.300 nan 0.000 0.480 389 N N 0.679 119.589 118.700 0.350 0.000 2.025 389 N HA -0.186 4.552 4.740 -0.002 0.000 0.194 389 N C 2.026 177.602 175.510 0.109 0.000 1.044 389 N CA 2.087 55.268 53.050 0.217 0.000 0.851 389 N CB -0.511 38.054 38.487 0.130 0.000 1.036 389 N HN 0.229 nan 8.380 nan 0.000 0.422 390 V N 2.102 122.056 119.914 0.067 0.000 2.317 390 V HA -0.260 3.858 4.120 -0.002 0.000 0.251 390 V C 2.382 178.465 176.094 -0.017 0.000 1.065 390 V CA 1.559 63.868 62.300 0.014 0.000 1.049 390 V CB -0.427 31.398 31.823 0.004 0.000 0.651 390 V HN 0.314 nan 8.190 nan 0.000 0.450 391 I N 0.727 121.272 120.570 -0.041 0.000 2.315 391 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 391 I C 2.564 178.634 176.117 -0.077 0.000 1.117 391 I CA 1.695 62.945 61.300 -0.083 0.000 1.404 391 I CB -0.481 37.425 38.000 -0.156 0.000 1.071 391 I HN 0.463 nan 8.210 nan 0.000 0.419 392 S N 0.457 116.128 115.700 -0.048 0.000 2.402 392 S HA -0.077 4.392 4.470 -0.002 0.000 0.229 392 S C 1.954 176.551 174.600 -0.006 0.000 1.021 392 S CA 0.526 58.718 58.200 -0.013 0.000 0.974 392 S CB -0.184 63.071 63.200 0.091 0.000 0.800 392 S HN 0.291 nan 8.310 nan 0.000 0.484 393 K N 1.675 122.074 120.400 -0.001 0.000 1.991 393 K HA 0.182 4.501 4.320 -0.002 0.000 0.207 393 K C 2.177 178.756 176.600 -0.034 0.000 1.045 393 K CA 1.096 57.376 56.287 -0.012 0.000 0.937 393 K CB -0.766 31.727 32.500 -0.010 0.000 0.720 393 K HN 0.422 nan 8.250 nan 0.000 0.438 394 L N 0.350 121.547 121.223 -0.044 0.000 2.162 394 L HA 0.017 4.355 4.340 -0.002 0.000 0.205 394 L C 2.611 179.441 176.870 -0.066 0.000 1.086 394 L CA 0.773 55.578 54.840 -0.058 0.000 0.778 394 L CB -0.688 41.336 42.059 -0.060 0.000 0.928 394 L HN 0.041 nan 8.230 nan 0.000 0.446 395 A N 1.164 123.945 122.820 -0.065 0.000 1.884 395 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 395 A C 0.073 177.608 177.584 -0.082 0.000 1.197 395 A CA 2.115 54.108 52.037 -0.074 0.000 0.637 395 A CB -1.981 16.976 19.000 -0.073 0.000 0.827 395 A HN 0.258 nan 8.150 nan 0.000 0.450 396 P HA -0.146 nan 4.420 nan 0.000 0.218 396 P C 1.253 178.503 177.300 -0.083 0.000 1.146 396 P CA 0.872 63.929 63.100 -0.071 0.000 0.820 396 P CB -0.098 31.571 31.700 -0.052 0.000 0.778 397 L N -0.991 120.181 121.223 -0.084 0.000 2.083 397 L HA -0.146 4.192 4.340 -0.002 0.000 0.209 397 L C 2.443 179.239 176.870 -0.124 0.000 1.083 397 L CA 1.648 56.433 54.840 -0.092 0.000 0.752 397 L CB -0.641 41.367 42.059 -0.084 0.000 0.899 397 L HN -0.103 nan 8.230 nan 0.000 0.433 398 R N -0.539 119.875 120.500 -0.143 0.000 2.159 398 R HA -0.146 4.192 4.340 -0.002 0.000 0.237 398 R C 1.960 178.124 176.300 -0.227 0.000 1.131 398 R CA 0.849 56.828 56.100 -0.201 0.000 0.982 398 R CB -0.300 29.878 30.300 -0.203 0.000 0.868 398 R HN 0.332 nan 8.270 nan 0.000 0.453 399 K N 0.191 120.487 120.400 -0.173 0.000 2.098 399 K HA 0.008 4.327 4.320 -0.002 0.000 0.203 399 K C 2.256 178.777 176.600 -0.132 0.000 1.051 399 K CA 1.473 57.664 56.287 -0.160 0.000 0.957 399 K CB -0.015 32.408 32.500 -0.128 0.000 0.738 399 K HN 0.178 nan 8.250 nan 0.000 0.447 400 S N 0.698 116.332 115.700 -0.109 0.000 2.406 400 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 400 S C 0.968 175.518 174.600 -0.083 0.000 1.030 400 S CA 0.109 58.257 58.200 -0.086 0.000 0.958 400 S CB -0.179 62.979 63.200 -0.069 0.000 0.811 400 S HN 0.131 nan 8.310 nan 0.000 0.489 401 N N 2.534 121.176 118.700 -0.096 0.000 2.444 401 N HA 0.287 5.026 4.740 -0.002 0.000 0.262 401 N C -2.355 173.088 175.510 -0.112 0.000 0.974 401 N CA -1.839 51.165 53.050 -0.077 0.000 0.933 401 N CB 2.099 40.548 38.487 -0.063 0.000 1.137 401 N HN 0.076 nan 8.380 nan 0.000 0.498 402 P HA 0.043 nan 4.420 nan 0.000 0.241 402 P C 0.696 177.927 177.300 -0.116 0.000 1.191 402 P CA 0.344 63.367 63.100 -0.128 0.000 0.771 402 P CB 0.336 32.118 31.700 0.137 0.000 0.929 403 A N -0.095 122.750 122.820 0.041 0.000 2.067 403 A HA -0.021 4.297 4.320 -0.002 0.000 0.217 403 A C 2.069 179.645 177.584 -0.012 0.000 1.156 403 A CA 0.773 52.877 52.037 0.112 0.000 0.683 403 A CB -0.852 18.235 19.000 0.144 0.000 0.808 403 A HN 0.031 nan 8.150 nan 0.000 0.455 404 I N -0.382 120.126 120.570 -0.104 0.000 2.339 404 I HA -0.070 4.098 4.170 -0.002 0.000 0.245 404 I C 2.863 178.839 176.117 -0.235 0.000 1.096 404 I CA 1.185 62.408 61.300 -0.128 0.000 1.408 404 I CB -1.641 36.278 38.000 -0.135 0.000 1.092 404 I HN 0.318 nan 8.210 nan 0.000 0.423 405 A N 0.974 123.542 122.820 -0.420 0.000 1.841 405 A HA -0.212 4.106 4.320 -0.002 0.000 0.216 405 A C 1.831 179.021 177.584 -0.657 0.000 1.199 405 A CA 1.837 53.448 52.037 -0.711 0.000 0.621 405 A CB -1.095 17.146 19.000 -1.265 0.000 0.835 405 A HN 0.462 nan 8.150 nan 0.000 0.445 406 Y N -0.026 120.081 120.300 -0.321 0.000 2.467 406 Y HA 0.409 4.958 4.550 -0.002 0.000 0.250 406 Y C 1.544 177.368 175.900 -0.128 0.000 1.155 406 Y CA -0.903 57.012 58.100 -0.308 0.000 1.249 406 Y CB -0.855 37.174 38.460 -0.718 0.000 1.146 406 Y HN 0.273 nan 8.280 nan 0.000 0.524 407 G N 0.996 109.813 108.800 0.030 0.000 2.554 407 G HA2 0.312 4.271 3.960 -0.002 0.000 0.238 407 G HA3 0.312 4.271 3.960 -0.002 0.000 0.238 407 G C 0.269 175.262 174.900 0.154 0.000 1.259 407 G CA -0.197 44.999 45.100 0.162 0.000 0.843 407 G HN 0.297 nan 8.290 nan 0.000 0.582 408 S N -0.118 115.692 115.700 0.183 0.000 2.655 408 S HA 0.683 5.152 4.470 -0.002 0.000 0.265 408 S C 0.017 174.703 174.600 0.143 0.000 1.240 408 S CA -0.575 57.716 58.200 0.152 0.000 0.986 408 S CB 1.598 64.887 63.200 0.148 0.000 0.985 408 S HN 0.606 nan 8.310 nan 0.000 0.562 409 T N 1.275 115.912 114.554 0.140 0.000 2.848 409 T HA 0.523 4.872 4.350 -0.002 0.000 0.285 409 T C -1.024 173.773 174.700 0.160 0.000 0.995 409 T CA -0.555 61.643 62.100 0.164 0.000 0.970 409 T CB 1.436 70.395 68.868 0.152 0.000 0.976 409 T HN 0.679 nan 8.240 nan 0.000 0.441 410 Q N 2.091 121.993 119.800 0.170 0.000 2.292 410 Q HA 0.258 4.596 4.340 -0.002 0.000 0.270 410 Q C -0.893 175.199 176.000 0.153 0.000 1.024 410 Q CA -0.738 55.153 55.803 0.147 0.000 0.768 410 Q CB 1.507 30.314 28.738 0.116 0.000 1.250 410 Q HN 0.526 nan 8.270 nan 0.000 0.447 411 Q N 3.726 123.627 119.800 0.168 0.000 2.263 411 Q HA 0.039 4.378 4.340 -0.002 0.000 0.270 411 Q C -0.229 175.857 176.000 0.143 0.000 1.104 411 Q CA 0.447 56.356 55.803 0.176 0.000 0.909 411 Q CB 0.556 29.448 28.738 0.257 0.000 1.214 411 Q HN 0.635 nan 8.270 nan 0.000 0.400 412 R N 3.204 123.781 120.500 0.129 0.000 2.308 412 R HA 0.140 4.478 4.340 -0.002 0.000 0.202 412 R C -0.426 176.047 176.300 0.289 0.000 0.898 412 R CA 0.319 56.518 56.100 0.165 0.000 1.046 412 R CB 0.484 30.866 30.300 0.137 0.000 1.026 412 R HN 0.685 nan 8.270 nan 0.000 0.512 413 W N -0.001 121.329 121.300 0.051 0.000 4.357 413 W HA 0.417 5.075 4.660 -0.002 0.000 0.273 413 W C -1.766 174.816 176.519 0.106 0.000 1.282 413 W CA -0.520 56.863 57.345 0.064 0.000 1.334 413 W CB 0.802 30.288 29.460 0.043 0.000 1.166 413 W HN -0.172 nan 8.180 nan 0.000 0.494 414 I N 5.940 126.669 120.570 0.266 0.000 3.006 414 I HA 0.602 4.771 4.170 -0.002 0.000 0.306 414 I C -1.440 174.614 176.117 -0.105 0.000 1.250 414 I CA -0.661 60.782 61.300 0.238 0.000 0.996 414 I CB 2.086 40.184 38.000 0.165 0.000 1.261 414 I HN 0.580 nan 8.210 nan 0.000 0.442 415 N N 3.191 121.809 118.700 -0.137 0.000 3.227 415 N HA 0.129 4.868 4.740 -0.002 0.000 0.241 415 N C -0.179 175.191 175.510 -0.233 0.000 1.480 415 N CA -0.294 52.647 53.050 -0.181 0.000 0.886 415 N CB 0.138 38.655 38.487 0.051 0.000 1.406 415 N HN 0.626 nan 8.380 nan 0.000 0.514 416 N N -0.260 118.400 118.700 -0.068 0.000 2.096 416 N HA -0.255 4.484 4.740 -0.002 0.000 0.195 416 N C -0.290 175.179 175.510 -0.068 0.000 1.017 416 N CA 2.088 55.117 53.050 -0.036 0.000 0.870 416 N CB -0.325 38.201 38.487 0.065 0.000 1.024 416 N HN 0.626 nan 8.380 nan 0.000 0.434 417 D N 0.065 120.463 120.400 -0.003 0.000 2.380 417 D HA 0.160 4.799 4.640 -0.002 0.000 0.212 417 D C 0.234 176.565 176.300 0.052 0.000 1.021 417 D CA 0.086 54.089 54.000 0.005 0.000 0.884 417 D CB 0.839 41.663 40.800 0.040 0.000 1.001 417 D HN 0.091 nan 8.370 nan 0.000 0.506 418 V N 1.483 121.473 119.914 0.128 0.000 2.472 418 V HA 0.283 4.401 4.120 -0.002 0.000 0.290 418 V C -0.807 175.493 176.094 0.344 0.000 1.037 418 V CA -0.691 61.743 62.300 0.224 0.000 0.908 418 V CB 1.447 33.420 31.823 0.251 0.000 0.985 418 V HN 0.011 nan 8.190 nan 0.000 0.454 419 Y N 3.529 123.942 120.300 0.188 0.000 2.457 419 Y HA 0.740 5.289 4.550 -0.002 0.000 0.343 419 Y C -0.882 175.203 175.900 0.309 0.000 0.994 419 Y CA -1.334 56.915 58.100 0.248 0.000 1.031 419 Y CB 2.285 40.881 38.460 0.227 0.000 1.246 419 Y HN 0.357 nan 8.280 nan 0.000 0.449 420 V N 7.788 127.755 119.914 0.088 0.000 2.488 420 V HA 0.367 4.485 4.120 -0.002 0.000 0.293 420 V C -1.402 174.585 176.094 -0.179 0.000 1.027 420 V CA -0.792 61.506 62.300 -0.003 0.000 0.862 420 V CB 1.052 32.963 31.823 0.146 0.000 1.008 420 V HN 0.643 nan 8.190 nan 0.000 0.428 421 Y N 1.546 121.668 120.300 -0.296 0.000 2.598 421 Y HA 0.877 5.426 4.550 -0.002 0.000 0.340 421 Y C -0.390 175.472 175.900 -0.064 0.000 1.038 421 Y CA -1.486 56.453 58.100 -0.268 0.000 1.100 421 Y CB 1.626 39.853 38.460 -0.388 0.000 1.281 421 Y HN 0.570 nan 8.280 nan 0.000 0.488 422 E N 1.665 121.925 120.200 0.100 0.000 2.210 422 E HA 0.477 4.826 4.350 -0.002 0.000 0.266 422 E C -1.298 175.386 176.600 0.141 0.000 0.883 422 E CA -1.164 55.275 56.400 0.065 0.000 0.761 422 E CB 1.027 30.765 29.700 0.063 0.000 1.156 422 E HN 0.596 nan 8.360 nan 0.000 0.412 423 R N 3.619 124.182 120.500 0.104 0.000 2.360 423 R HA 0.386 4.725 4.340 -0.002 0.000 0.318 423 R C -0.811 175.559 176.300 0.115 0.000 0.950 423 R CA -0.573 55.602 56.100 0.125 0.000 0.837 423 R CB 1.391 31.756 30.300 0.108 0.000 1.165 423 R HN 0.511 nan 8.270 nan 0.000 0.458 424 K N 2.704 123.192 120.400 0.147 0.000 2.468 424 K HA 0.462 4.781 4.320 -0.002 0.000 0.252 424 K C -1.772 174.979 176.600 0.251 0.000 0.932 424 K CA -0.624 55.762 56.287 0.165 0.000 0.794 424 K CB 1.584 34.155 32.500 0.118 0.000 1.241 424 K HN 0.375 nan 8.250 nan 0.000 0.428 425 F N 4.436 124.436 119.950 0.083 0.000 2.745 425 F HA 0.447 4.973 4.527 -0.002 0.000 0.343 425 F C 0.226 176.074 175.800 0.079 0.000 1.196 425 F CA 0.745 58.802 58.000 0.096 0.000 1.021 425 F CB 1.233 40.315 39.000 0.136 0.000 1.297 425 F HN 0.910 nan 8.300 nan 0.000 0.486 426 G N 5.742 114.303 108.800 -0.399 0.000 2.561 426 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.289 426 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.289 426 G C 0.678 175.526 174.900 -0.087 0.000 1.169 426 G CA 0.416 45.311 45.100 -0.341 0.000 0.980 426 G HN 0.694 nan 8.290 nan 0.000 0.550 427 K N 0.878 121.263 120.400 -0.026 0.000 2.404 427 K HA 0.346 4.664 4.320 -0.002 0.000 0.194 427 K C 0.844 177.559 176.600 0.191 0.000 1.023 427 K CA 0.489 56.830 56.287 0.089 0.000 1.094 427 K CB 0.293 32.858 32.500 0.110 0.000 0.841 427 K HN 0.296 nan 8.250 nan 0.000 0.523 428 S N 0.654 116.438 115.700 0.140 0.000 2.632 428 S HA 0.438 4.907 4.470 -0.002 0.000 0.271 428 S C -0.104 174.604 174.600 0.180 0.000 1.260 428 S CA -0.746 57.545 58.200 0.151 0.000 1.010 428 S CB 1.769 65.038 63.200 0.115 0.000 0.965 428 S HN -0.112 nan 8.310 nan 0.000 0.534 429 V N -0.265 119.751 119.914 0.170 0.000 3.202 429 V HA 0.978 5.097 4.120 -0.002 0.000 0.306 429 V C -0.924 175.216 176.094 0.078 0.000 1.283 429 V CA -1.025 61.352 62.300 0.129 0.000 1.065 429 V CB 1.863 33.761 31.823 0.125 0.000 1.079 429 V HN 1.054 nan 8.190 nan 0.000 0.448 430 A N 0.668 123.511 122.820 0.039 0.000 2.532 430 A HA 0.812 5.130 4.320 -0.002 0.000 0.296 430 A C -1.627 175.930 177.584 -0.046 0.000 1.058 430 A CA -0.428 51.604 52.037 -0.009 0.000 0.729 430 A CB 1.657 20.638 19.000 -0.032 0.000 1.285 430 A HN 0.987 nan 8.150 nan 0.000 0.396 431 V N 1.318 121.204 119.914 -0.047 0.000 2.769 431 V HA 0.806 4.925 4.120 -0.002 0.000 0.312 431 V C -0.488 175.437 176.094 -0.282 0.000 1.061 431 V CA -0.705 61.562 62.300 -0.055 0.000 0.931 431 V CB 1.858 33.822 31.823 0.234 0.000 1.010 431 V HN 0.860 nan 8.190 nan 0.000 0.433 432 V N 2.384 121.995 119.914 -0.505 0.000 2.668 432 V HA 0.814 4.933 4.120 -0.002 0.000 0.304 432 V C -0.074 175.764 176.094 -0.427 0.000 1.071 432 V CA -0.480 61.436 62.300 -0.639 0.000 0.894 432 V CB 1.820 33.124 31.823 -0.865 0.000 1.008 432 V HN 1.087 nan 8.190 nan 0.000 0.425 433 A N 4.440 127.082 122.820 -0.297 0.000 2.330 433 A HA 0.960 5.278 4.320 -0.002 0.000 0.327 433 A C -0.965 176.657 177.584 0.063 0.000 1.155 433 A CA -0.598 51.438 52.037 -0.003 0.000 0.803 433 A CB 1.688 20.792 19.000 0.173 0.000 1.208 433 A HN 0.803 nan 8.150 nan 0.000 0.477 434 V N 2.484 122.518 119.914 0.200 0.000 2.686 434 V HA 0.425 4.543 4.120 -0.002 0.000 0.306 434 V C -0.798 175.433 176.094 0.228 0.000 1.065 434 V CA -0.766 61.686 62.300 0.254 0.000 0.894 434 V CB 2.094 34.176 31.823 0.433 0.000 1.004 434 V HN 0.899 nan 8.190 nan 0.000 0.424 435 N N 3.456 122.267 118.700 0.184 0.000 2.746 435 N HA 0.237 4.975 4.740 -0.002 0.000 0.250 435 N C 1.126 176.722 175.510 0.144 0.000 1.146 435 N CA -0.710 52.425 53.050 0.143 0.000 0.828 435 N CB 0.986 39.540 38.487 0.111 0.000 1.158 435 N HN 0.726 nan 8.380 nan 0.000 0.519 436 R N 1.344 121.928 120.500 0.141 0.000 2.341 436 R HA -0.047 4.292 4.340 -0.002 0.000 0.213 436 R C -0.046 176.311 176.300 0.095 0.000 1.082 436 R CA 0.407 56.590 56.100 0.139 0.000 1.017 436 R CB -0.194 30.135 30.300 0.049 0.000 0.860 436 R HN 0.220 nan 8.270 nan 0.000 0.473 437 N N 1.556 120.302 118.700 0.077 0.000 2.420 437 N HA 0.009 4.748 4.740 -0.002 0.000 0.262 437 N C 0.611 176.161 175.510 0.067 0.000 1.144 437 N CA -0.010 53.077 53.050 0.062 0.000 0.952 437 N CB 1.001 39.521 38.487 0.055 0.000 1.081 437 N HN 0.228 nan 8.380 nan 0.000 0.480 438 L N 2.387 123.648 121.223 0.063 0.000 2.376 438 L HA -0.084 4.255 4.340 -0.002 0.000 0.219 438 L C 1.967 178.867 176.870 0.048 0.000 1.133 438 L CA 0.791 55.667 54.840 0.060 0.000 0.816 438 L CB -0.124 41.970 42.059 0.057 0.000 0.933 438 L HN 0.598 nan 8.230 nan 0.000 0.449 439 S N -3.066 112.660 115.700 0.044 0.000 2.554 439 S HA 0.053 4.521 4.470 -0.002 0.000 0.227 439 S C 0.895 175.518 174.600 0.038 0.000 1.050 439 S CA 0.117 58.340 58.200 0.038 0.000 0.927 439 S CB 0.234 63.453 63.200 0.032 0.000 0.859 439 S HN 0.284 nan 8.310 nan 0.000 0.494 440 T N 2.065 116.645 114.554 0.042 0.000 2.841 440 T HA 0.671 5.020 4.350 -0.002 0.000 0.283 440 T C -0.123 174.607 174.700 0.049 0.000 1.000 440 T CA -0.111 62.015 62.100 0.042 0.000 0.977 440 T CB 1.788 70.680 68.868 0.040 0.000 0.979 440 T HN 0.427 nan 8.240 nan 0.000 0.446 441 S N 2.854 118.582 115.700 0.047 0.000 2.713 441 S HA 0.852 5.321 4.470 -0.002 0.000 0.277 441 S C 0.036 174.661 174.600 0.041 0.000 1.168 441 S CA -0.711 57.519 58.200 0.050 0.000 0.994 441 S CB 0.975 64.207 63.200 0.052 0.000 1.054 441 S HN 1.429 nan 8.310 nan 0.000 0.555 442 A N 0.721 123.555 122.820 0.024 0.000 2.356 442 A HA 0.682 5.000 4.320 -0.002 0.000 0.310 442 A C -0.310 177.228 177.584 -0.077 0.000 1.075 442 A CA -0.795 51.236 52.037 -0.010 0.000 0.746 442 A CB 1.279 20.267 19.000 -0.021 0.000 1.221 442 A HN 0.727 nan 8.150 nan 0.000 0.443 443 S N 1.922 117.587 115.700 -0.058 0.000 2.405 443 S HA 0.377 4.846 4.470 -0.002 0.000 0.291 443 S C -0.196 174.282 174.600 -0.202 0.000 1.137 443 S CA -0.066 58.074 58.200 -0.100 0.000 1.061 443 S CB -0.343 62.843 63.200 -0.024 0.000 1.001 443 S HN 0.483 nan 8.310 nan 0.000 0.507 444 I N 4.069 124.343 120.570 -0.492 0.000 2.331 444 I HA 0.326 4.495 4.170 -0.002 0.000 0.292 444 I C 0.596 176.431 176.117 -0.470 0.000 0.998 444 I CA 0.227 61.060 61.300 -0.777 0.000 1.267 444 I CB 1.236 38.277 38.000 -1.598 0.000 1.386 444 I HN 0.595 nan 8.210 nan 0.000 0.476 445 T N 1.861 116.345 114.554 -0.117 0.000 2.916 445 T HA 0.639 4.988 4.350 -0.002 0.000 0.298 445 T C 0.315 175.101 174.700 0.144 0.000 1.031 445 T CA -0.571 61.528 62.100 -0.001 0.000 0.993 445 T CB 1.575 70.475 68.868 0.053 0.000 1.045 445 T HN 1.050 nan 8.240 nan 0.000 0.454 446 G N 1.311 110.161 108.800 0.083 0.000 2.298 446 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.287 446 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.287 446 G C -0.306 174.711 174.900 0.196 0.000 1.075 446 G CA 0.010 45.184 45.100 0.123 0.000 0.960 446 G HN 1.095 nan 8.290 nan 0.000 0.502 447 L N 0.748 122.049 121.223 0.129 0.000 2.305 447 L HA 0.801 5.139 4.340 -0.002 0.000 0.281 447 L C 0.152 177.092 176.870 0.117 0.000 1.085 447 L CA -0.306 54.632 54.840 0.163 0.000 0.813 447 L CB 1.711 43.780 42.059 0.018 0.000 1.157 447 L HN 0.138 nan 8.230 nan 0.000 0.436 448 S N 2.852 118.630 115.700 0.130 0.000 2.519 448 S HA 0.788 5.256 4.470 -0.002 0.000 0.309 448 S C -0.269 174.367 174.600 0.061 0.000 1.100 448 S CA -0.428 57.817 58.200 0.075 0.000 1.059 448 S CB 1.525 64.766 63.200 0.070 0.000 1.008 448 S HN 0.897 nan 8.310 nan 0.000 0.478 449 T N -0.847 113.719 114.554 0.020 0.000 2.773 449 T HA 0.555 4.904 4.350 -0.002 0.000 0.278 449 T C 0.323 175.012 174.700 -0.018 0.000 1.011 449 T CA -0.740 61.361 62.100 0.003 0.000 1.014 449 T CB 1.280 70.129 68.868 -0.032 0.000 1.293 449 T HN 0.220 nan 8.240 nan 0.000 0.554 450 S N -0.089 115.595 115.700 -0.025 0.000 2.568 450 S HA 0.324 4.793 4.470 -0.002 0.000 0.232 450 S C 0.388 174.938 174.600 -0.084 0.000 0.975 450 S CA -0.510 57.671 58.200 -0.031 0.000 0.949 450 S CB -0.600 62.603 63.200 0.004 0.000 0.829 450 S HN 0.477 nan 8.310 nan 0.000 0.479 451 L N 4.132 125.270 121.223 -0.141 0.000 2.410 451 L HA 0.232 4.570 4.340 -0.002 0.000 0.273 451 L C -2.003 174.741 176.870 -0.209 0.000 1.144 451 L CA -1.758 52.927 54.840 -0.259 0.000 0.863 451 L CB 0.041 41.803 42.059 -0.496 0.000 1.140 451 L HN -0.004 nan 8.230 nan 0.000 0.463 452 P HA -0.006 nan 4.420 nan 0.000 0.271 452 P C -0.247 177.038 177.300 -0.024 0.000 1.233 452 P CA -0.368 62.599 63.100 -0.222 0.000 0.789 452 P CB 0.233 31.674 31.700 -0.430 0.000 0.951 453 T N 0.714 115.255 114.554 -0.023 0.000 2.933 453 T HA 0.399 4.748 4.350 -0.002 0.000 0.306 453 T C 0.667 175.371 174.700 0.007 0.000 1.045 453 T CA 1.361 63.468 62.100 0.012 0.000 1.143 453 T CB -0.338 68.520 68.868 -0.018 0.000 1.003 453 T HN 0.844 nan 8.240 nan 0.000 0.540 454 G N 1.234 110.029 108.800 -0.007 0.000 2.341 454 G HA2 0.373 4.332 3.960 -0.002 0.000 0.293 454 G HA3 0.373 4.332 3.960 -0.002 0.000 0.293 454 G C -1.190 173.527 174.900 -0.305 0.000 1.298 454 G CA -0.723 44.254 45.100 -0.205 0.000 0.868 454 G HN 0.669 nan 8.290 nan 0.000 0.540 455 S N -0.468 114.959 115.700 -0.455 0.000 2.433 455 S HA 0.749 5.218 4.470 -0.002 0.000 0.310 455 S C -1.255 173.033 174.600 -0.519 0.000 1.097 455 S CA -0.502 57.497 58.200 -0.334 0.000 1.103 455 S CB 0.213 63.298 63.200 -0.192 0.000 0.992 455 S HN 0.459 nan 8.310 nan 0.000 0.469 456 Y N 2.063 122.311 120.300 -0.086 0.000 2.352 456 Y HA 0.387 4.936 4.550 -0.002 0.000 0.339 456 Y C 0.727 176.655 175.900 0.046 0.000 0.992 456 Y CA -0.846 57.247 58.100 -0.011 0.000 1.100 456 Y CB 1.785 40.240 38.460 -0.008 0.000 1.192 456 Y HN 0.410 nan 8.280 nan 0.000 0.458 457 T N 1.627 116.329 114.554 0.246 0.000 2.749 457 T HA 0.101 4.450 4.350 -0.002 0.000 0.287 457 T C -0.580 174.295 174.700 0.292 0.000 0.970 457 T CA -0.902 61.325 62.100 0.213 0.000 0.980 457 T CB 0.542 69.473 68.868 0.105 0.000 0.924 457 T HN 0.579 nan 8.240 nan 0.000 0.456 458 D N 3.418 124.000 120.400 0.303 0.000 2.433 458 D HA -0.054 4.584 4.640 -0.002 0.000 0.274 458 D C 1.279 177.567 176.300 -0.020 0.000 1.344 458 D CA 0.032 54.063 54.000 0.052 0.000 0.989 458 D CB 0.144 40.942 40.800 -0.003 0.000 1.116 458 D HN 0.235 nan 8.370 nan 0.000 0.533 459 V N 4.133 124.019 119.914 -0.048 0.000 2.481 459 V HA -0.295 3.824 4.120 -0.002 0.000 0.263 459 V C 2.133 178.199 176.094 -0.047 0.000 1.108 459 V CA 1.650 63.926 62.300 -0.040 0.000 1.113 459 V CB -0.457 31.325 31.823 -0.067 0.000 0.684 459 V HN 0.695 nan 8.190 nan 0.000 0.467 460 L N 0.123 121.301 121.223 -0.075 0.000 2.645 460 L HA 0.216 4.555 4.340 -0.002 0.000 0.235 460 L C 1.718 178.575 176.870 -0.022 0.000 1.150 460 L CA 0.606 55.414 54.840 -0.053 0.000 0.911 460 L CB -0.747 41.266 42.059 -0.077 0.000 1.077 460 L HN 0.535 nan 8.230 nan 0.000 0.438 461 G N 0.284 109.079 108.800 -0.009 0.000 2.380 461 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.298 461 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.298 461 G C 1.118 176.024 174.900 0.010 0.000 0.989 461 G CA 0.540 45.644 45.100 0.007 0.000 0.836 461 G HN 0.692 nan 8.290 nan 0.000 0.511 462 G N -2.351 106.451 108.800 0.005 0.000 2.184 462 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.264 462 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.264 462 G C 1.846 176.753 174.900 0.011 0.000 0.975 462 G CA 1.865 46.972 45.100 0.011 0.000 0.642 462 G HN 2.200 nan 8.290 nan 0.000 0.536 463 V N -1.593 118.326 119.914 0.009 0.000 2.944 463 V HA 0.231 4.350 4.120 -0.002 0.000 0.265 463 V C 1.461 177.567 176.094 0.020 0.000 1.125 463 V CA 2.207 64.518 62.300 0.018 0.000 1.145 463 V CB -0.279 31.558 31.823 0.023 0.000 0.725 463 V HN 0.551 nan 8.190 nan 0.000 0.510 464 L N 1.202 122.431 121.223 0.010 0.000 3.059 464 L HA 0.486 4.824 4.340 -0.002 0.000 0.298 464 L C 0.293 177.173 176.870 0.016 0.000 1.304 464 L CA -0.422 54.427 54.840 0.014 0.000 0.855 464 L CB -0.016 42.044 42.059 0.002 0.000 1.266 464 L HN 0.249 nan 8.230 nan 0.000 0.572 465 N N 0.607 119.321 118.700 0.024 0.000 2.710 465 N HA -0.170 4.569 4.740 -0.002 0.000 0.249 465 N C 0.557 176.089 175.510 0.036 0.000 1.059 465 N CA 1.126 54.196 53.050 0.034 0.000 0.720 465 N CB -0.893 37.620 38.487 0.043 0.000 0.983 465 N HN 0.651 nan 8.380 nan 0.000 0.544 466 G N 0.270 109.080 108.800 0.016 0.000 2.503 466 G HA2 0.407 4.366 3.960 -0.002 0.000 0.257 466 G HA3 0.407 4.366 3.960 -0.002 0.000 0.257 466 G C 0.441 175.378 174.900 0.062 0.000 1.214 466 G CA -0.466 44.642 45.100 0.012 0.000 0.839 466 G HN 0.456 nan 8.290 nan 0.000 0.559 467 N N 0.201 118.976 118.700 0.125 0.000 2.469 467 N HA 0.261 5.000 4.740 -0.002 0.000 0.286 467 N C -1.055 174.580 175.510 0.208 0.000 1.275 467 N CA -0.913 52.206 53.050 0.114 0.000 0.790 467 N CB 1.417 39.929 38.487 0.043 0.000 1.446 467 N HN 0.330 nan 8.380 nan 0.000 0.501 468 N N -0.146 118.590 118.700 0.060 0.000 2.476 468 N HA 0.554 5.292 4.740 -0.002 0.000 0.275 468 N C 0.064 175.407 175.510 -0.279 0.000 1.190 468 N CA -0.317 52.733 53.050 0.001 0.000 0.977 468 N CB 1.265 39.752 38.487 -0.000 0.000 1.200 468 N HN 0.628 nan 8.380 nan 0.000 0.515 469 I N -3.575 116.751 120.570 -0.407 0.000 3.466 469 I HA 0.673 4.841 4.170 -0.002 0.000 0.311 469 I C -0.907 175.068 176.117 -0.237 0.000 1.155 469 I CA -0.811 60.172 61.300 -0.528 0.000 0.959 469 I CB 2.342 39.698 38.000 -1.072 0.000 1.332 469 I HN 0.178 nan 8.210 nan 0.000 0.483 470 T N 0.837 115.287 114.554 -0.173 0.000 3.071 470 T HA 0.362 4.711 4.350 -0.002 0.000 0.311 470 T C -0.742 173.947 174.700 -0.018 0.000 1.042 470 T CA -0.509 61.557 62.100 -0.056 0.000 1.028 470 T CB 1.536 70.367 68.868 -0.062 0.000 1.068 470 T HN 0.749 nan 8.240 nan 0.000 0.451 471 S N 1.484 117.225 115.700 0.068 0.000 2.672 471 S HA 0.744 5.213 4.470 -0.002 0.000 0.276 471 S C -0.308 174.303 174.600 0.018 0.000 1.207 471 S CA -0.422 57.806 58.200 0.046 0.000 1.002 471 S CB 0.572 63.841 63.200 0.115 0.000 0.998 471 S HN 0.764 nan 8.310 nan 0.000 0.542 472 T N 2.678 117.234 114.554 0.002 0.000 3.298 472 T HA 0.364 4.713 4.350 -0.002 0.000 0.318 472 T C -0.699 173.996 174.700 -0.007 0.000 1.165 472 T CA -0.708 61.389 62.100 -0.004 0.000 1.557 472 T CB -0.795 68.070 68.868 -0.004 0.000 0.898 472 T HN 0.819 nan 8.240 nan 0.000 0.585 473 N N 1.611 120.303 118.700 -0.013 0.000 2.746 473 N HA -0.169 4.570 4.740 -0.002 0.000 0.250 473 N C 1.268 176.765 175.510 -0.021 0.000 1.055 473 N CA 1.072 54.109 53.050 -0.021 0.000 0.699 473 N CB -1.224 37.254 38.487 -0.015 0.000 0.919 473 N HN 1.129 nan 8.380 nan 0.000 0.548 474 G N -2.007 106.776 108.800 -0.029 0.000 2.299 474 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.237 474 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.237 474 G C 0.202 175.092 174.900 -0.017 0.000 1.027 474 G CA 0.253 45.334 45.100 -0.031 0.000 0.619 474 G HN 0.543 nan 8.290 nan 0.000 0.513 475 S N 2.424 118.121 115.700 -0.005 0.000 2.455 475 S HA 0.542 5.011 4.470 -0.002 0.000 0.278 475 S C 0.630 175.230 174.600 -0.000 0.000 1.216 475 S CA -0.289 57.915 58.200 0.007 0.000 1.055 475 S CB 0.562 63.768 63.200 0.011 0.000 0.939 475 S HN 0.354 nan 8.310 nan 0.000 0.494 476 I N 3.649 124.222 120.570 0.005 0.000 2.472 476 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 476 I C 0.901 177.040 176.117 0.036 0.000 1.016 476 I CA -0.457 60.842 61.300 -0.002 0.000 1.348 476 I CB 0.255 38.256 38.000 0.001 0.000 1.417 476 I HN 0.571 nan 8.210 nan 0.000 0.521 477 N N 4.313 123.033 118.700 0.032 0.000 2.482 477 N HA 0.069 4.808 4.740 -0.002 0.000 0.260 477 N C -0.142 175.437 175.510 0.114 0.000 1.236 477 N CA -0.548 52.532 53.050 0.049 0.000 0.938 477 N CB 0.431 38.931 38.487 0.023 0.000 1.128 477 N HN 0.464 nan 8.380 nan 0.000 0.448 478 N N 1.249 119.985 118.700 0.059 0.000 2.356 478 N HA 0.058 4.796 4.740 -0.002 0.000 0.252 478 N C -0.888 174.694 175.510 0.120 0.000 1.241 478 N CA 0.659 53.718 53.050 0.016 0.000 0.861 478 N CB -0.068 38.419 38.487 -0.001 0.000 1.075 478 N HN 0.406 nan 8.380 nan 0.000 0.461 479 F N -2.311 117.591 119.950 -0.079 0.000 2.686 479 F HA 0.550 5.076 4.527 -0.002 0.000 0.311 479 F C -0.583 175.178 175.800 -0.065 0.000 1.128 479 F CA -1.067 56.890 58.000 -0.073 0.000 0.946 479 F CB 1.034 39.977 39.000 -0.096 0.000 1.336 479 F HN 0.045 nan 8.300 nan 0.000 0.457 480 T N 2.799 117.525 114.554 0.285 0.000 2.794 480 T HA 0.547 4.896 4.350 -0.002 0.000 0.280 480 T C -1.306 173.576 174.700 0.304 0.000 0.987 480 T CA -0.341 61.855 62.100 0.160 0.000 0.993 480 T CB 1.291 70.219 68.868 0.099 0.000 0.939 480 T HN 0.656 nan 8.240 nan 0.000 0.449 481 L N 4.343 125.692 121.223 0.211 0.000 2.264 481 L HA 0.671 5.010 4.340 -0.002 0.000 0.287 481 L C 0.564 177.510 176.870 0.128 0.000 1.039 481 L CA -0.350 54.630 54.840 0.233 0.000 0.829 481 L CB 0.003 42.183 42.059 0.202 0.000 1.211 481 L HN 0.801 nan 8.230 nan 0.000 0.427 482 A N 4.147 127.037 122.820 0.116 0.000 2.521 482 A HA 0.472 4.791 4.320 -0.002 0.000 0.237 482 A C 0.649 178.278 177.584 0.075 0.000 1.087 482 A CA 0.311 52.398 52.037 0.083 0.000 0.777 482 A CB -0.139 18.904 19.000 0.072 0.000 1.035 482 A HN 1.069 nan 8.150 nan 0.000 0.510 483 A N 0.168 123.026 122.820 0.063 0.000 2.511 483 A HA 0.479 4.798 4.320 -0.002 0.000 0.242 483 A C 1.641 179.265 177.584 0.068 0.000 1.069 483 A CA 0.685 52.759 52.037 0.062 0.000 0.763 483 A CB -0.931 18.101 19.000 0.052 0.000 1.001 483 A HN 2.784 nan 8.150 nan 0.000 0.498 484 G N 0.592 109.440 108.800 0.079 0.000 2.296 484 G HA2 0.118 4.077 3.960 -0.002 0.000 0.282 484 G HA3 0.118 4.077 3.960 -0.002 0.000 0.282 484 G C 0.554 175.504 174.900 0.084 0.000 1.014 484 G CA 0.838 45.992 45.100 0.089 0.000 0.812 484 G HN 2.060 nan 8.290 nan 0.000 0.508 485 A N -1.017 121.854 122.820 0.085 0.000 2.257 485 A HA 0.959 5.278 4.320 -0.002 0.000 0.289 485 A C 0.713 178.338 177.584 0.069 0.000 1.095 485 A CA 0.659 52.739 52.037 0.072 0.000 0.836 485 A CB 1.336 20.385 19.000 0.082 0.000 1.111 485 A HN 1.938 nan 8.150 nan 0.000 0.497 486 T N -0.981 113.585 114.554 0.020 0.000 4.111 486 T HA 0.553 4.902 4.350 -0.002 0.000 0.346 486 T C -0.865 173.746 174.700 -0.149 0.000 0.893 486 T CA 0.303 62.388 62.100 -0.026 0.000 1.011 486 T CB -0.176 68.702 68.868 0.016 0.000 1.094 486 T HN 1.885 nan 8.240 nan 0.000 0.467 487 A N 3.621 126.251 122.820 -0.315 0.000 2.340 487 A HA 0.914 5.232 4.320 -0.002 0.000 0.331 487 A C -0.628 176.315 177.584 -1.068 0.000 1.140 487 A CA -0.727 50.940 52.037 -0.617 0.000 0.801 487 A CB 1.831 20.496 19.000 -0.559 0.000 1.234 487 A HN 0.979 nan 8.150 nan 0.000 0.469 488 V N 2.434 121.757 119.914 -0.986 0.000 2.483 488 V HA 0.477 4.596 4.120 -0.002 0.000 0.297 488 V C -1.238 174.417 176.094 -0.732 0.000 1.027 488 V CA -0.447 61.362 62.300 -0.818 0.000 0.855 488 V CB 1.239 32.831 31.823 -0.385 0.000 0.995 488 V HN 0.846 nan 8.190 nan 0.000 0.424 489 W N 4.812 126.054 121.300 -0.097 0.000 2.619 489 W HA 0.621 5.279 4.660 -0.002 0.000 0.327 489 W C -0.131 176.326 176.519 -0.103 0.000 1.027 489 W CA -0.609 56.693 57.345 -0.071 0.000 1.233 489 W CB 1.783 31.178 29.460 -0.108 0.000 1.370 489 W HN 0.735 nan 8.180 nan 0.000 0.453 490 Q N 1.619 121.513 119.800 0.156 0.000 2.576 490 Q HA 0.777 5.116 4.340 -0.002 0.000 0.249 490 Q C -1.852 174.267 176.000 0.198 0.000 1.041 490 Q CA -0.964 54.900 55.803 0.100 0.000 0.928 490 Q CB 3.060 31.826 28.738 0.048 0.000 1.302 490 Q HN 0.352 nan 8.270 nan 0.000 0.504 491 Y N -0.395 119.939 120.300 0.056 0.000 2.376 491 Y HA 0.446 4.995 4.550 -0.002 0.000 0.321 491 Y C -1.895 174.051 175.900 0.077 0.000 1.189 491 Y CA -0.188 57.979 58.100 0.113 0.000 1.069 491 Y CB 2.218 40.731 38.460 0.089 0.000 1.292 491 Y HN 0.840 nan 8.280 nan 0.000 0.430 492 T N 4.336 118.389 114.554 -0.835 0.000 2.906 492 T HA 0.748 5.097 4.350 -0.002 0.000 0.295 492 T C -1.188 173.140 174.700 -0.620 0.000 1.061 492 T CA -0.688 61.081 62.100 -0.551 0.000 1.000 492 T CB 2.036 70.764 68.868 -0.233 0.000 1.103 492 T HN 0.691 nan 8.240 nan 0.000 0.486 493 T N 0.230 114.603 114.554 -0.300 0.000 2.786 493 T HA 0.624 4.973 4.350 -0.002 0.000 0.316 493 T C -1.431 173.237 174.700 -0.054 0.000 1.503 493 T CA -0.368 61.643 62.100 -0.148 0.000 1.019 493 T CB 0.986 69.825 68.868 -0.048 0.000 1.415 493 T HN 0.891 nan 8.240 nan 0.000 0.496 494 A N 2.233 125.037 122.820 -0.026 0.000 2.488 494 A HA 0.550 4.869 4.320 -0.002 0.000 0.249 494 A C 0.151 177.731 177.584 -0.006 0.000 1.083 494 A CA 0.063 52.092 52.037 -0.014 0.000 0.768 494 A CB -0.045 18.950 19.000 -0.008 0.000 1.017 494 A HN 0.721 nan 8.150 nan 0.000 0.496 495 E N 0.627 120.817 120.200 -0.016 0.000 2.313 495 E HA 0.431 4.780 4.350 -0.002 0.000 0.272 495 E C 0.609 177.199 176.600 -0.017 0.000 1.038 495 E CA 0.294 56.678 56.400 -0.027 0.000 0.863 495 E CB 1.281 30.945 29.700 -0.059 0.000 1.060 495 E HN 0.518 nan 8.360 nan 0.000 0.402 496 T N 1.874 116.424 114.554 -0.006 0.000 3.091 496 T HA 0.220 4.568 4.350 -0.002 0.000 0.277 496 T C -0.762 173.955 174.700 0.029 0.000 0.996 496 T CA -0.006 62.103 62.100 0.015 0.000 0.897 496 T CB 0.083 68.963 68.868 0.020 0.000 1.109 496 T HN 0.451 nan 8.240 nan 0.000 0.534 497 T N 4.156 118.719 114.554 0.015 0.000 2.879 497 T HA 0.464 4.813 4.350 -0.002 0.000 0.290 497 T C -3.068 171.668 174.700 0.061 0.000 0.993 497 T CA -1.472 60.651 62.100 0.038 0.000 0.975 497 T CB 1.861 70.735 68.868 0.010 0.000 0.981 497 T HN -0.059 nan 8.240 nan 0.000 0.439 498 P HA 0.056 nan 4.420 nan 0.000 0.255 498 P C -0.441 176.990 177.300 0.219 0.000 1.173 498 P CA 0.377 63.670 63.100 0.322 0.000 0.780 498 P CB 0.188 32.074 31.700 0.310 0.000 0.758 499 T N 5.081 119.755 114.554 0.199 0.000 2.985 499 T HA 0.390 4.738 4.350 -0.002 0.000 0.315 499 T C 0.011 174.866 174.700 0.258 0.000 1.001 499 T CA -0.670 61.483 62.100 0.089 0.000 1.016 499 T CB -0.028 68.720 68.868 -0.200 0.000 0.993 499 T HN 0.132 nan 8.240 nan 0.000 0.454 500 I N 4.232 124.984 120.570 0.303 0.000 2.533 500 I HA 0.276 4.444 4.170 -0.002 0.000 0.284 500 I C 1.522 177.793 176.117 0.257 0.000 1.109 500 I CA 0.339 61.806 61.300 0.279 0.000 1.412 500 I CB 1.141 39.237 38.000 0.160 0.000 1.396 500 I HN 0.845 nan 8.210 nan 0.000 0.543 501 G N 5.296 114.038 108.800 -0.097 0.000 2.784 501 G HA2 0.068 4.027 3.960 -0.002 0.000 0.208 501 G HA3 0.068 4.027 3.960 -0.002 0.000 0.208 501 G C 0.306 175.035 174.900 -0.285 0.000 1.120 501 G CA 0.252 45.030 45.100 -0.536 0.000 0.774 501 G HN 0.660 nan 8.290 nan 0.000 0.528 502 H N -1.553 117.244 119.070 -0.455 0.000 2.950 502 H HA 0.468 5.023 4.556 -0.002 0.000 0.307 502 H C -2.217 172.705 175.328 -0.676 0.000 1.403 502 H CA -0.337 55.444 56.048 -0.445 0.000 1.145 502 H CB 2.107 31.781 29.762 -0.147 0.000 1.844 502 H HN -0.088 nan 8.280 nan 0.000 0.515 503 V N 1.217 120.324 119.914 -1.345 0.000 2.752 503 V HA 0.559 4.677 4.120 -0.002 0.000 0.302 503 V C -0.205 175.510 176.094 -0.632 0.000 1.133 503 V CA -0.205 61.609 62.300 -0.811 0.000 0.919 503 V CB 1.692 33.053 31.823 -0.769 0.000 1.026 503 V HN 0.895 nan 8.190 nan 0.000 0.429 504 G N 5.007 113.670 108.800 -0.229 0.000 2.701 504 G HA2 0.797 4.756 3.960 -0.002 0.000 0.300 504 G HA3 0.797 4.756 3.960 -0.002 0.000 0.300 504 G C -3.231 171.631 174.900 -0.063 0.000 1.410 504 G CA -1.320 43.747 45.100 -0.054 0.000 1.014 504 G HN 0.477 nan 8.290 nan 0.000 0.509 505 P HA 0.244 nan 4.420 nan 0.000 0.289 505 P C 0.867 178.110 177.300 -0.094 0.000 1.299 505 P CA -0.249 62.652 63.100 -0.331 0.000 0.766 505 P CB 1.516 32.532 31.700 -1.141 0.000 1.226 506 V N -4.062 115.779 119.914 -0.122 0.000 3.376 506 V HA 0.403 4.522 4.120 -0.002 0.000 0.313 506 V C 0.683 176.468 176.094 -0.515 0.000 1.393 506 V CA 0.244 62.512 62.300 -0.053 0.000 1.125 506 V CB -0.812 31.040 31.823 0.047 0.000 1.037 506 V HN 0.491 nan 8.190 nan 0.000 0.440 507 M N 0.803 120.141 119.600 -0.436 0.000 2.421 507 M HA 0.805 5.284 4.480 -0.002 0.000 0.287 507 M C -0.732 175.437 176.300 -0.219 0.000 1.183 507 M CA 0.135 55.182 55.300 -0.422 0.000 0.916 507 M CB 2.272 34.772 32.600 -0.167 0.000 1.701 507 M HN 0.321 nan 8.290 nan 0.000 0.470 508 G N 3.186 111.886 108.800 -0.168 0.000 2.387 508 G HA2 0.309 4.267 3.960 -0.002 0.000 0.294 508 G HA3 0.309 4.267 3.960 -0.002 0.000 0.294 508 G C -2.318 172.578 174.900 -0.008 0.000 1.509 508 G CA -0.974 44.117 45.100 -0.015 0.000 0.806 508 G HN 0.993 nan 8.290 nan 0.000 0.546 509 K N 0.036 120.439 120.400 0.004 0.000 2.098 509 K HA 0.663 4.981 4.320 -0.002 0.000 0.257 509 K C -2.641 173.940 176.600 -0.031 0.000 0.999 509 K CA -1.515 54.766 56.287 -0.010 0.000 0.924 509 K CB 1.669 34.167 32.500 -0.003 0.000 1.028 509 K HN 0.146 nan 8.250 nan 0.000 0.466 510 P HA 0.006 nan 4.420 nan 0.000 0.265 510 P C 0.395 177.651 177.300 -0.073 0.000 1.193 510 P CA 0.989 64.030 63.100 -0.099 0.000 0.765 510 P CB 0.835 32.480 31.700 -0.091 0.000 0.823 511 G N 2.088 110.834 108.800 -0.091 0.000 2.376 511 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.208 511 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.208 511 G C 0.484 175.353 174.900 -0.052 0.000 1.032 511 G CA -0.486 44.577 45.100 -0.062 0.000 0.641 511 G HN 0.510 nan 8.290 nan 0.000 0.503 512 N N 0.309 118.986 118.700 -0.039 0.000 2.267 512 N HA 0.382 5.120 4.740 -0.002 0.000 0.226 512 N C 0.027 175.516 175.510 -0.035 0.000 1.314 512 N CA 0.668 53.708 53.050 -0.018 0.000 0.887 512 N CB 1.006 39.500 38.487 0.012 0.000 1.120 512 N HN 0.295 nan 8.380 nan 0.000 0.440 513 V N 1.117 121.017 119.914 -0.022 0.000 2.448 513 V HA 0.370 4.489 4.120 -0.002 0.000 0.295 513 V C 0.092 176.172 176.094 -0.023 0.000 1.025 513 V CA -0.779 61.503 62.300 -0.031 0.000 0.859 513 V CB 1.614 33.418 31.823 -0.031 0.000 0.988 513 V HN 0.456 nan 8.190 nan 0.000 0.431 514 V N 1.787 121.686 119.914 -0.026 0.000 2.815 514 V HA 0.779 4.898 4.120 -0.002 0.000 0.314 514 V C -0.124 175.929 176.094 -0.068 0.000 1.064 514 V CA -0.394 61.888 62.300 -0.031 0.000 0.952 514 V CB 1.961 33.774 31.823 -0.018 0.000 1.020 514 V HN 0.737 nan 8.190 nan 0.000 0.439 515 T N 4.665 119.171 114.554 -0.079 0.000 2.794 515 T HA 0.706 5.055 4.350 -0.002 0.000 0.280 515 T C -0.315 174.296 174.700 -0.149 0.000 0.987 515 T CA -0.043 62.004 62.100 -0.090 0.000 0.993 515 T CB 0.861 69.705 68.868 -0.039 0.000 0.939 515 T HN 0.629 nan 8.240 nan 0.000 0.449 516 I N 3.191 123.653 120.570 -0.181 0.000 2.362 516 I HA 0.401 4.570 4.170 -0.002 0.000 0.289 516 I C -0.399 175.668 176.117 -0.083 0.000 0.994 516 I CA -0.824 60.335 61.300 -0.235 0.000 1.158 516 I CB 1.544 39.322 38.000 -0.370 0.000 1.315 516 I HN 0.415 nan 8.210 nan 0.000 0.451 517 D N 4.303 124.650 120.400 -0.088 0.000 2.252 517 D HA 0.804 5.443 4.640 -0.002 0.000 0.245 517 D C 0.177 176.336 176.300 -0.233 0.000 1.009 517 D CA 0.027 53.967 54.000 -0.099 0.000 0.870 517 D CB 2.467 43.207 40.800 -0.100 0.000 1.251 517 D HN 0.805 nan 8.370 nan 0.000 0.460 518 G N 0.647 109.224 108.800 -0.371 0.000 2.399 518 G HA2 0.282 4.241 3.960 -0.002 0.000 0.256 518 G HA3 0.282 4.241 3.960 -0.002 0.000 0.256 518 G C -1.281 173.262 174.900 -0.595 0.000 1.236 518 G CA -0.640 44.170 45.100 -0.483 0.000 0.914 518 G HN 0.283 nan 8.290 nan 0.000 0.482 519 R N -0.965 119.189 120.500 -0.576 0.000 2.888 519 R HA 0.648 4.987 4.340 -0.002 0.000 0.264 519 R C 0.722 176.691 176.300 -0.551 0.000 1.045 519 R CA -0.164 55.669 56.100 -0.445 0.000 0.962 519 R CB 0.998 31.277 30.300 -0.036 0.000 1.210 519 R HN 2.142 nan 8.270 nan 0.000 0.479 520 G N 1.216 109.844 108.800 -0.286 0.000 2.341 520 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.292 520 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.292 520 G C 0.132 175.084 174.900 0.086 0.000 1.021 520 G CA 0.484 45.531 45.100 -0.088 0.000 0.905 520 G HN 0.410 nan 8.290 nan 0.000 0.508 521 F N 0.687 120.641 119.950 0.007 0.000 2.743 521 F HA 0.390 4.916 4.527 -0.002 0.000 0.297 521 F C 1.991 177.969 175.800 0.297 0.000 1.131 521 F CA 0.311 58.331 58.000 0.033 0.000 1.426 521 F CB -0.580 38.230 39.000 -0.317 0.000 1.116 521 F HN 0.897 nan 8.300 nan 0.000 0.583 522 G N 0.378 109.393 108.800 0.358 0.000 2.877 522 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.279 522 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.279 522 G C 0.562 175.728 174.900 0.442 0.000 1.431 522 G CA -0.030 45.263 45.100 0.321 0.000 0.883 522 G HN 0.468 nan 8.290 nan 0.000 0.547 523 S N -1.779 114.090 115.700 0.282 0.000 2.568 523 S HA 0.475 4.944 4.470 -0.002 0.000 0.232 523 S C 0.495 175.148 174.600 0.090 0.000 0.975 523 S CA 0.821 59.172 58.200 0.252 0.000 0.949 523 S CB 0.577 63.857 63.200 0.133 0.000 0.829 523 S HN 1.170 nan 8.310 nan 0.000 0.479 524 T N 2.570 117.102 114.554 -0.036 0.000 2.842 524 T HA 0.353 4.702 4.350 -0.002 0.000 0.308 524 T C -0.503 173.708 174.700 -0.814 0.000 1.041 524 T CA -0.690 61.238 62.100 -0.287 0.000 0.964 524 T CB 1.047 69.823 68.868 -0.153 0.000 0.972 524 T HN 0.175 nan 8.240 nan 0.000 0.460 525 K N 2.706 122.464 120.400 -1.070 0.000 2.404 525 K HA 0.113 4.432 4.320 -0.002 0.000 0.271 525 K C 1.243 177.077 176.600 -1.278 0.000 1.130 525 K CA -0.054 55.275 56.287 -1.597 0.000 1.181 525 K CB 0.166 32.249 32.500 -0.694 0.000 0.840 525 K HN 0.784 nan 8.250 nan 0.000 0.483 526 G N 1.744 109.397 108.800 -1.912 0.000 3.286 526 G HA2 0.151 4.110 3.960 -0.002 0.000 0.173 526 G HA3 0.151 4.110 3.960 -0.002 0.000 0.173 526 G C -0.321 174.334 174.900 -0.409 0.000 1.704 526 G CA 0.037 44.707 45.100 -0.715 0.000 1.041 526 G HN 0.527 nan 8.290 nan 0.000 0.561 527 T N -1.730 112.785 114.554 -0.065 0.000 2.956 527 T HA 0.500 4.849 4.350 -0.002 0.000 0.312 527 T C -1.034 173.607 174.700 -0.099 0.000 1.151 527 T CA -0.535 61.503 62.100 -0.103 0.000 1.024 527 T CB 1.603 70.319 68.868 -0.254 0.000 1.140 527 T HN 0.310 nan 8.240 nan 0.000 0.473 528 V N 3.876 123.695 119.914 -0.159 0.000 2.837 528 V HA 0.553 4.671 4.120 -0.002 0.000 0.310 528 V C -1.063 174.791 176.094 -0.401 0.000 1.059 528 V CA -0.565 61.617 62.300 -0.197 0.000 1.004 528 V CB 1.348 33.129 31.823 -0.072 0.000 1.045 528 V HN 0.892 nan 8.190 nan 0.000 0.465 529 Y N 2.080 122.304 120.300 -0.125 0.000 2.426 529 Y HA 0.488 5.036 4.550 -0.002 0.000 0.325 529 Y C -0.477 175.311 175.900 -0.186 0.000 0.989 529 Y CA -0.864 57.194 58.100 -0.070 0.000 1.284 529 Y CB 1.270 39.702 38.460 -0.047 0.000 1.104 529 Y HN 0.482 nan 8.280 nan 0.000 0.481 530 F N 3.088 123.084 119.950 0.077 0.000 2.384 530 F HA 0.484 5.010 4.527 -0.002 0.000 0.359 530 F C 1.135 177.083 175.800 0.246 0.000 1.143 530 F CA 0.437 58.461 58.000 0.041 0.000 1.216 530 F CB 0.281 39.191 39.000 -0.151 0.000 1.512 530 F HN 0.775 nan 8.300 nan 0.000 0.573 531 G N 2.066 111.110 108.800 0.407 0.000 2.728 531 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.269 531 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.269 531 G C 0.902 175.967 174.900 0.276 0.000 1.334 531 G CA 0.227 45.579 45.100 0.421 0.000 0.974 531 G HN 0.630 nan 8.290 nan 0.000 0.550 532 T N -1.583 113.138 114.554 0.278 0.000 3.085 532 T HA 0.489 4.838 4.350 -0.002 0.000 0.264 532 T C 0.592 175.491 174.700 0.331 0.000 1.019 532 T CA 1.205 63.438 62.100 0.222 0.000 0.910 532 T CB 0.548 69.491 68.868 0.126 0.000 1.059 532 T HN 0.756 nan 8.240 nan 0.000 0.542 533 T N 3.375 118.133 114.554 0.340 0.000 2.727 533 T HA 0.659 5.008 4.350 -0.002 0.000 0.298 533 T C 0.430 175.233 174.700 0.172 0.000 0.942 533 T CA -0.537 61.709 62.100 0.242 0.000 0.997 533 T CB 0.786 69.760 68.868 0.177 0.000 0.917 533 T HN 0.518 nan 8.240 nan 0.000 0.487 534 A N 3.668 126.519 122.820 0.051 0.000 2.477 534 A HA 0.503 4.822 4.320 -0.002 0.000 0.246 534 A C 0.121 177.621 177.584 -0.140 0.000 1.078 534 A CA -0.434 51.435 52.037 -0.280 0.000 0.770 534 A CB 0.103 18.974 19.000 -0.216 0.000 1.011 534 A HN 0.704 nan 8.150 nan 0.000 0.494 535 V N 3.234 123.051 119.914 -0.161 0.000 2.376 535 V HA 0.639 4.757 4.120 -0.002 0.000 0.287 535 V C 0.124 176.170 176.094 -0.079 0.000 1.015 535 V CA -0.186 62.078 62.300 -0.060 0.000 0.834 535 V CB 0.777 32.627 31.823 0.044 0.000 1.001 535 V HN 1.096 nan 8.190 nan 0.000 0.428 536 T N 0.670 115.180 114.554 -0.074 0.000 2.838 536 T HA 0.885 5.234 4.350 -0.002 0.000 0.292 536 T C 0.663 175.325 174.700 -0.064 0.000 1.113 536 T CA 0.010 62.063 62.100 -0.079 0.000 1.008 536 T CB 1.700 70.507 68.868 -0.101 0.000 1.259 536 T HN 1.520 nan 8.240 nan 0.000 0.520 537 G N 1.238 109.991 108.800 -0.078 0.000 2.602 537 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.310 537 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.310 537 G C 1.320 176.193 174.900 -0.045 0.000 1.183 537 G CA 1.059 46.119 45.100 -0.068 0.000 0.979 537 G HN 1.770 nan 8.290 nan 0.000 0.545 538 A N 0.187 122.985 122.820 -0.038 0.000 2.066 538 A HA 0.467 4.786 4.320 -0.002 0.000 0.218 538 A C 2.866 180.436 177.584 -0.024 0.000 1.157 538 A CA 2.696 54.717 52.037 -0.028 0.000 0.670 538 A CB -0.767 18.216 19.000 -0.028 0.000 0.804 538 A HN 2.140 nan 8.150 nan 0.000 0.453 539 A N -0.117 122.685 122.820 -0.030 0.000 2.015 539 A HA 0.106 4.425 4.320 -0.002 0.000 0.219 539 A C 1.122 178.698 177.584 -0.013 0.000 1.163 539 A CA 0.616 52.633 52.037 -0.035 0.000 0.646 539 A CB -0.394 18.576 19.000 -0.049 0.000 0.806 539 A HN 0.443 nan 8.150 nan 0.000 0.448 540 I N 2.041 122.618 120.570 0.012 0.000 2.243 540 I HA -0.003 4.166 4.170 -0.002 0.000 0.297 540 I C 1.820 177.968 176.117 0.052 0.000 1.161 540 I CA 0.261 61.598 61.300 0.061 0.000 1.298 540 I CB 0.397 38.479 38.000 0.136 0.000 1.475 540 I HN 0.411 nan 8.210 nan 0.000 0.561 541 T N 0.634 115.204 114.554 0.027 0.000 2.803 541 T HA -0.124 4.225 4.350 -0.002 0.000 0.269 541 T C 0.866 175.589 174.700 0.039 0.000 1.052 541 T CA 0.860 62.971 62.100 0.018 0.000 1.136 541 T CB 0.104 68.972 68.868 -0.000 0.000 0.864 541 T HN 0.461 nan 8.240 nan 0.000 0.467 542 S N -0.573 115.167 115.700 0.065 0.000 2.533 542 S HA 0.511 4.980 4.470 -0.002 0.000 0.271 542 S C -2.552 172.154 174.600 0.177 0.000 1.143 542 S CA -0.935 57.320 58.200 0.091 0.000 0.891 542 S CB 1.634 64.859 63.200 0.042 0.000 1.105 542 S HN 0.505 nan 8.310 nan 0.000 0.468 543 W N 5.786 127.079 121.300 -0.011 0.000 3.089 543 W HA 0.463 5.122 4.660 -0.002 0.000 0.333 543 W C -1.569 174.971 176.519 0.036 0.000 1.053 543 W CA -0.570 56.778 57.345 0.005 0.000 1.257 543 W CB 0.991 30.438 29.460 -0.022 0.000 1.281 543 W HN 0.974 nan 8.180 nan 0.000 0.427 544 E N 2.924 123.231 120.200 0.178 0.000 2.433 544 E HA 0.199 4.547 4.350 -0.002 0.000 0.278 544 E C 0.158 176.815 176.600 0.095 0.000 0.976 544 E CA -0.663 55.857 56.400 0.201 0.000 0.793 544 E CB 1.814 31.582 29.700 0.113 0.000 1.311 544 E HN 0.186 nan 8.360 nan 0.000 0.460 545 D N 0.487 120.946 120.400 0.098 0.000 2.200 545 D HA -0.232 4.406 4.640 -0.002 0.000 0.192 545 D C 1.531 177.657 176.300 -0.290 0.000 1.008 545 D CA 2.807 56.796 54.000 -0.018 0.000 0.872 545 D CB 0.183 40.967 40.800 -0.026 0.000 0.923 545 D HN 0.644 nan 8.370 nan 0.000 0.447 546 T N -3.118 111.317 114.554 -0.199 0.000 3.022 546 T HA 0.113 4.461 4.350 -0.002 0.000 0.250 546 T C 0.727 175.350 174.700 -0.127 0.000 1.060 546 T CA -0.281 61.647 62.100 -0.288 0.000 1.013 546 T CB 0.894 69.669 68.868 -0.156 0.000 0.982 546 T HN 0.079 nan 8.240 nan 0.000 0.508 547 Q N 0.287 120.092 119.800 0.008 0.000 2.281 547 Q HA 0.583 4.922 4.340 -0.002 0.000 0.263 547 Q C -2.124 173.839 176.000 -0.061 0.000 0.989 547 Q CA -0.749 55.064 55.803 0.018 0.000 0.852 547 Q CB 1.831 30.551 28.738 -0.029 0.000 1.337 547 Q HN 0.476 nan 8.270 nan 0.000 0.418 548 I N 3.464 123.936 120.570 -0.163 0.000 2.418 548 I HA 0.407 4.576 4.170 -0.002 0.000 0.287 548 I C -0.672 175.348 176.117 -0.161 0.000 1.008 548 I CA -0.779 60.357 61.300 -0.273 0.000 1.104 548 I CB 1.898 39.505 38.000 -0.654 0.000 1.264 548 I HN 0.365 nan 8.210 nan 0.000 0.438 549 K N 5.344 125.701 120.400 -0.072 0.000 2.248 549 K HA 0.585 4.903 4.320 -0.002 0.000 0.281 549 K C -0.954 175.627 176.600 -0.031 0.000 1.054 549 K CA -0.446 55.810 56.287 -0.052 0.000 0.903 549 K CB 2.389 34.872 32.500 -0.028 0.000 1.077 549 K HN 0.324 nan 8.250 nan 0.000 0.474 550 V N 2.852 122.743 119.914 -0.039 0.000 2.735 550 V HA 0.275 4.394 4.120 -0.002 0.000 0.310 550 V C -0.701 175.372 176.094 -0.036 0.000 1.061 550 V CA -0.481 61.814 62.300 -0.009 0.000 0.913 550 V CB 2.319 34.163 31.823 0.035 0.000 1.005 550 V HN 0.751 nan 8.190 nan 0.000 0.428 551 T N 7.779 122.294 114.554 -0.064 0.000 2.752 551 T HA 0.388 4.737 4.350 -0.002 0.000 0.295 551 T C 0.362 174.911 174.700 -0.251 0.000 0.923 551 T CA 0.183 62.213 62.100 -0.116 0.000 1.112 551 T CB -0.159 68.653 68.868 -0.093 0.000 0.884 551 T HN 0.523 nan 8.240 nan 0.000 0.525 552 I N 8.006 128.386 120.570 -0.316 0.000 2.872 552 I HA 0.008 4.177 4.170 -0.002 0.000 0.287 552 I C -1.368 174.447 176.117 -0.504 0.000 1.197 552 I CA -1.275 59.669 61.300 -0.593 0.000 1.390 552 I CB 0.181 38.003 38.000 -0.296 0.000 1.400 552 I HN 0.363 nan 8.210 nan 0.000 0.544 553 P HA 0.015 nan 4.420 nan 0.000 0.271 553 P C -0.694 176.443 177.300 -0.271 0.000 1.233 553 P CA -0.372 62.506 63.100 -0.369 0.000 0.789 553 P CB 0.494 31.995 31.700 -0.331 0.000 0.951 554 S N 0.012 115.617 115.700 -0.158 0.000 3.363 554 S HA 0.363 4.832 4.470 -0.002 0.000 0.267 554 S C 0.564 175.123 174.600 -0.068 0.000 1.288 554 S CA -0.656 57.483 58.200 -0.101 0.000 0.948 554 S CB -0.876 62.286 63.200 -0.064 0.000 1.397 554 S HN 0.435 nan 8.310 nan 0.000 0.493 555 V N -0.889 118.974 119.914 -0.085 0.000 3.166 555 V HA 0.977 5.096 4.120 -0.002 0.000 0.317 555 V C 0.283 176.404 176.094 0.044 0.000 1.136 555 V CA -1.615 60.676 62.300 -0.014 0.000 1.035 555 V CB 0.877 32.675 31.823 -0.042 0.000 1.110 555 V HN 0.616 nan 8.190 nan 0.000 0.450 556 A N 1.277 124.181 122.820 0.139 0.000 2.540 556 A HA 0.611 4.930 4.320 -0.002 0.000 0.239 556 A C 0.883 178.599 177.584 0.220 0.000 1.061 556 A CA 0.366 52.499 52.037 0.161 0.000 0.758 556 A CB -0.623 18.477 19.000 0.166 0.000 0.991 556 A HN 2.315 nan 8.150 nan 0.000 0.502 557 A N 1.825 124.735 122.820 0.151 0.000 2.531 557 A HA 0.552 4.871 4.320 -0.002 0.000 0.236 557 A C 1.024 178.751 177.584 0.238 0.000 1.062 557 A CA 0.898 53.029 52.037 0.158 0.000 0.760 557 A CB -0.259 18.796 19.000 0.090 0.000 0.995 557 A HN 2.704 nan 8.150 nan 0.000 0.501 558 G N 0.485 109.465 108.800 0.299 0.000 2.343 558 G HA2 0.303 4.262 3.960 -0.002 0.000 0.289 558 G HA3 0.303 4.262 3.960 -0.002 0.000 0.289 558 G C -1.179 173.893 174.900 0.287 0.000 1.295 558 G CA -0.436 44.806 45.100 0.236 0.000 0.869 558 G HN 0.953 nan 8.290 nan 0.000 0.522 559 N N 0.014 118.754 118.700 0.068 0.000 2.485 559 N HA 0.647 5.385 4.740 -0.002 0.000 0.243 559 N C -0.932 174.583 175.510 0.009 0.000 0.987 559 N CA -0.286 52.822 53.050 0.097 0.000 0.940 559 N CB 0.295 38.797 38.487 0.024 0.000 1.122 559 N HN 0.419 nan 8.380 nan 0.000 0.509 560 Y N 1.095 121.506 120.300 0.186 0.000 2.596 560 Y HA 0.752 5.301 4.550 -0.002 0.000 0.326 560 Y C 0.387 176.405 175.900 0.197 0.000 1.167 560 Y CA -1.205 57.023 58.100 0.212 0.000 1.246 560 Y CB 1.262 39.916 38.460 0.323 0.000 1.347 560 Y HN 0.431 nan 8.280 nan 0.000 0.515 561 A N 0.409 123.408 122.820 0.299 0.000 2.365 561 A HA 0.748 5.067 4.320 -0.002 0.000 0.318 561 A C -1.552 176.066 177.584 0.057 0.000 1.091 561 A CA -0.682 51.453 52.037 0.163 0.000 0.763 561 A CB 0.917 19.969 19.000 0.086 0.000 1.248 561 A HN 0.457 nan 8.150 nan 0.000 0.442 562 V N 1.806 121.697 119.914 -0.038 0.000 2.472 562 V HA 0.551 4.669 4.120 -0.002 0.000 0.290 562 V C 0.087 176.094 176.094 -0.146 0.000 1.037 562 V CA -0.377 61.746 62.300 -0.294 0.000 0.908 562 V CB 1.511 33.020 31.823 -0.524 0.000 0.985 562 V HN 0.912 nan 8.190 nan 0.000 0.454 563 K N 2.736 123.049 120.400 -0.145 0.000 2.468 563 K HA 0.699 5.017 4.320 -0.002 0.000 0.252 563 K C -1.772 174.812 176.600 -0.027 0.000 0.932 563 K CA -0.515 55.760 56.287 -0.021 0.000 0.794 563 K CB 2.416 34.959 32.500 0.072 0.000 1.241 563 K HN 0.437 nan 8.250 nan 0.000 0.428 564 V N 2.851 122.718 119.914 -0.079 0.000 2.370 564 V HA 0.546 4.664 4.120 -0.002 0.000 0.283 564 V C -0.598 175.532 176.094 0.060 0.000 1.023 564 V CA -0.654 61.558 62.300 -0.147 0.000 0.857 564 V CB 1.345 32.827 31.823 -0.569 0.000 0.985 564 V HN 0.872 nan 8.190 nan 0.000 0.443 565 A N 5.035 127.971 122.820 0.193 0.000 2.322 565 A HA 0.827 5.146 4.320 -0.002 0.000 0.327 565 A C 0.220 177.957 177.584 0.255 0.000 1.394 565 A CA -0.266 51.912 52.037 0.235 0.000 0.921 565 A CB 0.514 19.713 19.000 0.331 0.000 1.153 565 A HN 1.119 nan 8.150 nan 0.000 0.523 566 A N 2.037 125.013 122.820 0.260 0.000 2.276 566 A HA 0.631 4.949 4.320 -0.002 0.000 0.316 566 A C 0.852 178.534 177.584 0.164 0.000 1.229 566 A CA 0.017 52.235 52.037 0.300 0.000 0.851 566 A CB -0.130 19.123 19.000 0.420 0.000 1.165 566 A HN 1.817 nan 8.150 nan 0.000 0.513 567 S N 1.275 117.031 115.700 0.093 0.000 3.581 567 S HA -0.174 4.295 4.470 -0.002 0.000 0.354 567 S C 1.531 176.164 174.600 0.056 0.000 1.059 567 S CA 1.708 59.941 58.200 0.054 0.000 1.060 567 S CB -1.613 61.624 63.200 0.062 0.000 0.908 567 S HN 2.775 nan 8.310 nan 0.000 0.475 568 G N -1.620 107.219 108.800 0.065 0.000 2.347 568 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.247 568 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.247 568 G C 0.163 175.106 174.900 0.071 0.000 1.037 568 G CA 0.067 45.205 45.100 0.064 0.000 0.622 568 G HN 1.595 nan 8.290 nan 0.000 0.521 569 V N 1.594 121.554 119.914 0.077 0.000 2.470 569 V HA 0.454 4.572 4.120 -0.002 0.000 0.276 569 V C 0.268 176.416 176.094 0.089 0.000 1.040 569 V CA -1.029 61.313 62.300 0.071 0.000 1.008 569 V CB 1.087 32.952 31.823 0.070 0.000 0.990 569 V HN 0.313 nan 8.190 nan 0.000 0.477 570 N N 3.240 121.978 118.700 0.064 0.000 2.458 570 N HA 0.265 5.004 4.740 -0.002 0.000 0.270 570 N C 0.464 176.009 175.510 0.058 0.000 1.102 570 N CA -0.034 53.054 53.050 0.064 0.000 0.967 570 N CB 1.433 39.925 38.487 0.009 0.000 1.078 570 N HN 0.959 nan 8.380 nan 0.000 0.471 571 S N 1.742 117.486 115.700 0.073 0.000 2.633 571 S HA 0.157 4.626 4.470 -0.002 0.000 0.257 571 S C 0.517 175.147 174.600 0.049 0.000 1.265 571 S CA -0.824 57.421 58.200 0.074 0.000 0.980 571 S CB 0.389 63.642 63.200 0.088 0.000 1.017 571 S HN 0.649 nan 8.310 nan 0.000 0.577 572 N N 0.500 119.235 118.700 0.058 0.000 2.381 572 N HA 0.343 5.082 4.740 -0.002 0.000 0.254 572 N C -0.530 175.015 175.510 0.060 0.000 1.264 572 N CA -0.374 52.706 53.050 0.050 0.000 0.942 572 N CB 0.586 39.109 38.487 0.059 0.000 1.190 572 N HN 0.879 nan 8.380 nan 0.000 0.495 573 A N 0.242 123.091 122.820 0.047 0.000 2.301 573 A HA 0.335 4.653 4.320 -0.002 0.000 0.312 573 A C -1.359 176.270 177.584 0.076 0.000 1.182 573 A CA -0.633 51.433 52.037 0.049 0.000 0.826 573 A CB 0.111 19.123 19.000 0.020 0.000 1.134 573 A HN 0.698 nan 8.150 nan 0.000 0.501 574 Y N 3.505 123.793 120.300 -0.020 0.000 2.367 574 Y HA 0.257 4.805 4.550 -0.002 0.000 0.342 574 Y C 0.422 176.338 175.900 0.028 0.000 0.979 574 Y CA -0.295 57.805 58.100 -0.001 0.000 1.161 574 Y CB 0.676 39.109 38.460 -0.045 0.000 1.155 574 Y HN 0.778 nan 8.280 nan 0.000 0.503 575 N N 2.829 121.464 118.700 -0.109 0.000 2.431 575 N HA 0.090 4.829 4.740 -0.002 0.000 0.289 575 N C -0.407 175.153 175.510 0.082 0.000 1.277 575 N CA -0.157 52.897 53.050 0.007 0.000 0.972 575 N CB 0.242 38.706 38.487 -0.038 0.000 1.143 575 N HN 0.707 nan 8.380 nan 0.000 0.578 576 N N -0.758 117.996 118.700 0.091 0.000 2.701 576 N HA -0.261 4.477 4.740 -0.002 0.000 0.250 576 N C -0.953 174.651 175.510 0.156 0.000 1.046 576 N CA 0.259 53.367 53.050 0.097 0.000 0.733 576 N CB -1.616 36.897 38.487 0.044 0.000 0.973 576 N HN 0.381 nan 8.380 nan 0.000 0.541 577 F N 1.345 121.384 119.950 0.148 0.000 2.438 577 F HA 0.231 4.757 4.527 -0.002 0.000 0.360 577 F C 0.427 176.348 175.800 0.201 0.000 1.118 577 F CA -0.429 57.673 58.000 0.170 0.000 1.164 577 F CB 0.614 39.718 39.000 0.174 0.000 1.131 577 F HN -0.052 nan 8.300 nan 0.000 0.527 578 T N 8.133 122.358 114.554 -0.549 0.000 2.761 578 T HA 0.365 4.714 4.350 -0.002 0.000 0.296 578 T C 0.209 174.669 174.700 -0.399 0.000 0.934 578 T CA -0.102 61.807 62.100 -0.317 0.000 1.091 578 T CB 0.223 68.968 68.868 -0.206 0.000 0.896 578 T HN 0.413 nan 8.240 nan 0.000 0.515 579 I N 4.573 125.124 120.570 -0.033 0.000 2.330 579 I HA 0.314 4.483 4.170 -0.002 0.000 0.289 579 I C 0.198 176.328 176.117 0.022 0.000 1.001 579 I CA -0.676 60.628 61.300 0.008 0.000 1.193 579 I CB 1.056 39.062 38.000 0.010 0.000 1.345 579 I HN 0.386 nan 8.210 nan 0.000 0.461 580 L N 5.261 126.477 121.223 -0.011 0.000 2.475 580 L HA 0.232 4.570 4.340 -0.002 0.000 0.253 580 L C 1.537 178.417 176.870 0.018 0.000 1.198 580 L CA -0.102 54.741 54.840 0.005 0.000 0.814 580 L CB 0.781 42.837 42.059 -0.004 0.000 1.134 580 L HN 0.576 nan 8.230 nan 0.000 0.478 581 T N -0.254 114.316 114.554 0.027 0.000 2.812 581 T HA 0.137 4.486 4.350 -0.002 0.000 0.264 581 T C 0.516 175.228 174.700 0.021 0.000 1.042 581 T CA 1.061 63.181 62.100 0.032 0.000 1.140 581 T CB 0.176 69.069 68.868 0.041 0.000 0.870 581 T HN 0.871 nan 8.240 nan 0.000 0.445 582 G N 0.009 108.820 108.800 0.018 0.000 2.364 582 G HA2 0.317 4.276 3.960 -0.002 0.000 0.286 582 G HA3 0.317 4.276 3.960 -0.002 0.000 0.286 582 G C -2.068 172.840 174.900 0.014 0.000 1.241 582 G CA -0.816 44.292 45.100 0.013 0.000 0.887 582 G HN 0.015 nan 8.290 nan 0.000 0.484 583 D N 1.118 121.527 120.400 0.014 0.000 2.449 583 D HA 0.296 4.934 4.640 -0.002 0.000 0.236 583 D C 0.181 176.493 176.300 0.020 0.000 1.149 583 D CA 0.579 54.586 54.000 0.012 0.000 0.878 583 D CB 0.813 41.621 40.800 0.013 0.000 1.198 583 D HN 0.255 nan 8.370 nan 0.000 0.446 584 Q N 0.132 119.939 119.800 0.011 0.000 2.297 584 Q HA 0.671 5.009 4.340 -0.002 0.000 0.269 584 Q C -0.212 175.810 176.000 0.037 0.000 1.051 584 Q CA -1.045 54.772 55.803 0.024 0.000 0.869 584 Q CB 2.181 30.919 28.738 0.001 0.000 1.346 584 Q HN 0.345 nan 8.270 nan 0.000 0.457 585 V N -2.873 117.080 119.914 0.066 0.000 3.087 585 V HA 0.618 4.737 4.120 -0.002 0.000 0.306 585 V C -0.529 175.637 176.094 0.120 0.000 1.187 585 V CA -0.871 61.487 62.300 0.096 0.000 0.999 585 V CB 1.909 33.799 31.823 0.111 0.000 1.049 585 V HN 0.678 nan 8.190 nan 0.000 0.431 586 T N 2.686 117.338 114.554 0.163 0.000 2.738 586 T HA 0.597 4.945 4.350 -0.002 0.000 0.298 586 T C -0.324 174.478 174.700 0.171 0.000 0.962 586 T CA -0.122 62.099 62.100 0.203 0.000 0.972 586 T CB 0.986 70.056 68.868 0.335 0.000 0.928 586 T HN 0.680 nan 8.240 nan 0.000 0.474 587 V N 4.661 124.647 119.914 0.120 0.000 2.459 587 V HA 0.482 4.601 4.120 -0.002 0.000 0.295 587 V C 0.304 176.355 176.094 -0.072 0.000 1.029 587 V CA -0.987 61.281 62.300 -0.054 0.000 0.874 587 V CB 1.689 33.369 31.823 -0.237 0.000 0.985 587 V HN 0.708 nan 8.190 nan 0.000 0.438 588 R N 4.261 124.688 120.500 -0.122 0.000 2.229 588 R HA 0.471 4.810 4.340 -0.002 0.000 0.328 588 R C -1.572 174.643 176.300 -0.141 0.000 1.009 588 R CA -0.325 55.795 56.100 0.034 0.000 0.864 588 R CB 0.603 30.979 30.300 0.127 0.000 1.085 588 R HN 0.491 nan 8.270 nan 0.000 0.453 589 F N 4.231 124.215 119.950 0.056 0.000 2.404 589 F HA 0.354 4.880 4.527 -0.002 0.000 0.354 589 F C -0.302 175.643 175.800 0.242 0.000 1.122 589 F CA -0.634 57.397 58.000 0.052 0.000 1.080 589 F CB 1.982 40.969 39.000 -0.021 0.000 1.131 589 F HN 0.120 nan 8.300 nan 0.000 0.471 590 V N 4.818 124.911 119.914 0.298 0.000 2.487 590 V HA 0.524 4.642 4.120 -0.002 0.000 0.298 590 V C -0.778 175.343 176.094 0.046 0.000 1.028 590 V CA -0.895 61.495 62.300 0.150 0.000 0.860 590 V CB 1.815 33.582 31.823 -0.093 0.000 0.991 590 V HN 0.520 nan 8.190 nan 0.000 0.427 591 V N 5.300 125.137 119.914 -0.128 0.000 2.555 591 V HA 0.641 4.760 4.120 -0.002 0.000 0.302 591 V C -0.540 175.475 176.094 -0.133 0.000 1.038 591 V CA -0.431 61.678 62.300 -0.319 0.000 0.887 591 V CB 2.049 33.241 31.823 -1.051 0.000 0.991 591 V HN 0.932 nan 8.190 nan 0.000 0.434 592 N N 4.384 123.050 118.700 -0.058 0.000 2.472 592 N HA 0.440 5.178 4.740 -0.002 0.000 0.289 592 N C 0.127 175.646 175.510 0.016 0.000 1.156 592 N CA -0.334 52.705 53.050 -0.018 0.000 0.940 592 N CB 0.924 39.404 38.487 -0.012 0.000 1.200 592 N HN 0.765 nan 8.380 nan 0.000 0.511 593 N N -0.816 117.865 118.700 -0.032 0.000 2.693 593 N HA -0.203 4.536 4.740 -0.002 0.000 0.249 593 N C -0.637 174.788 175.510 -0.142 0.000 1.119 593 N CA 0.693 53.706 53.050 -0.062 0.000 0.717 593 N CB -1.165 37.336 38.487 0.023 0.000 1.071 593 N HN 0.637 nan 8.380 nan 0.000 0.555 594 A N 0.282 122.986 122.820 -0.193 0.000 3.168 594 A HA 0.366 4.685 4.320 -0.002 0.000 0.260 594 A C 0.858 178.203 177.584 -0.398 0.000 1.598 594 A CA -0.077 51.655 52.037 -0.509 0.000 1.285 594 A CB -0.195 18.477 19.000 -0.546 0.000 1.149 594 A HN 0.365 nan 8.150 nan 0.000 0.630 595 S N 0.786 116.279 115.700 -0.346 0.000 2.572 595 S HA 0.507 4.975 4.470 -0.002 0.000 0.279 595 S C 0.459 175.061 174.600 0.004 0.000 1.341 595 S CA 0.335 58.466 58.200 -0.115 0.000 1.043 595 S CB 0.658 63.810 63.200 -0.080 0.000 0.887 595 S HN 0.934 nan 8.310 nan 0.000 0.516 596 T N -1.200 113.559 114.554 0.341 0.000 2.858 596 T HA 0.649 4.998 4.350 -0.002 0.000 0.285 596 T C -0.124 174.662 174.700 0.143 0.000 1.052 596 T CA -0.803 61.396 62.100 0.165 0.000 1.009 596 T CB 1.373 70.373 68.868 0.221 0.000 1.241 596 T HN 0.632 nan 8.240 nan 0.000 0.542 597 T N 0.615 115.218 114.554 0.080 0.000 2.944 597 T HA 0.503 4.852 4.350 -0.002 0.000 0.284 597 T C -0.328 174.402 174.700 0.049 0.000 1.010 597 T CA -0.723 61.413 62.100 0.060 0.000 1.025 597 T CB 0.626 69.523 68.868 0.049 0.000 1.079 597 T HN 0.689 nan 8.240 nan 0.000 0.516 598 L N 3.388 124.629 121.223 0.030 0.000 2.737 598 L HA 0.311 4.649 4.340 -0.002 0.000 0.275 598 L C 1.341 178.231 176.870 0.034 0.000 1.179 598 L CA 1.891 56.741 54.840 0.018 0.000 0.970 598 L CB -0.719 41.347 42.059 0.012 0.000 1.268 598 L HN 0.970 nan 8.230 nan 0.000 0.485 599 G N 2.568 111.392 108.800 0.040 0.000 2.159 599 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.256 599 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.256 599 G C 0.286 175.233 174.900 0.079 0.000 0.977 599 G CA 0.444 45.578 45.100 0.057 0.000 0.652 599 G HN 0.850 nan 8.290 nan 0.000 0.531 600 Q N 0.024 119.873 119.800 0.082 0.000 2.259 600 Q HA 0.602 4.941 4.340 -0.002 0.000 0.249 600 Q C 0.104 176.154 176.000 0.084 0.000 0.914 600 Q CA -0.448 55.403 55.803 0.079 0.000 0.904 600 Q CB 0.490 29.261 28.738 0.055 0.000 1.213 600 Q HN 0.467 nan 8.270 nan 0.000 0.428 601 N N 1.684 120.415 118.700 0.051 0.000 2.545 601 N HA 0.544 5.283 4.740 -0.002 0.000 0.289 601 N C -1.883 173.388 175.510 -0.398 0.000 1.279 601 N CA -0.639 52.349 53.050 -0.102 0.000 0.824 601 N CB 1.194 39.626 38.487 -0.092 0.000 1.395 601 N HN 0.382 nan 8.380 nan 0.000 0.526 602 L N 2.159 122.889 121.223 -0.821 0.000 2.325 602 L HA 0.501 4.840 4.340 -0.002 0.000 0.281 602 L C -1.505 174.852 176.870 -0.856 0.000 1.004 602 L CA -0.235 54.093 54.840 -0.854 0.000 0.823 602 L CB 0.327 41.568 42.059 -1.364 0.000 1.236 602 L HN 0.557 nan 8.230 nan 0.000 0.415 603 Y N 4.096 123.940 120.300 -0.760 0.000 2.730 603 Y HA 0.798 5.347 4.550 -0.002 0.000 0.325 603 Y C -0.549 174.882 175.900 -0.782 0.000 1.132 603 Y CA -1.001 56.566 58.100 -0.888 0.000 1.206 603 Y CB 1.456 39.146 38.460 -1.283 0.000 1.390 603 Y HN 0.438 nan 8.280 nan 0.000 0.555 604 L N -0.003 120.924 121.223 -0.494 0.000 2.466 604 L HA 0.816 5.155 4.340 -0.002 0.000 0.258 604 L C -1.025 175.683 176.870 -0.271 0.000 0.973 604 L CA -0.039 54.493 54.840 -0.513 0.000 0.826 604 L CB 2.513 44.090 42.059 -0.804 0.000 1.372 604 L HN 0.672 nan 8.230 nan 0.000 0.409 605 T N 2.012 116.458 114.554 -0.179 0.000 2.957 605 T HA 0.820 5.169 4.350 -0.002 0.000 0.336 605 T C -0.899 173.527 174.700 -0.457 0.000 1.462 605 T CA 0.137 62.136 62.100 -0.169 0.000 1.073 605 T CB 1.210 70.139 68.868 0.103 0.000 1.319 605 T HN 1.247 nan 8.240 nan 0.000 0.485 606 G N 1.700 110.049 108.800 -0.753 0.000 2.706 606 G HA2 0.405 4.363 3.960 -0.002 0.000 0.307 606 G HA3 0.405 4.363 3.960 -0.002 0.000 0.307 606 G C -0.174 173.969 174.900 -1.262 0.000 1.307 606 G CA -0.330 43.957 45.100 -1.355 0.000 0.790 606 G HN 0.785 nan 8.290 nan 0.000 0.503 607 N N -0.429 117.822 118.700 -0.748 0.000 2.585 607 N HA 0.084 4.822 4.740 -0.002 0.000 0.213 607 N C 0.144 175.635 175.510 -0.032 0.000 1.385 607 N CA 0.654 53.622 53.050 -0.136 0.000 0.871 607 N CB -0.293 38.383 38.487 0.314 0.000 1.154 607 N HN 1.124 nan 8.380 nan 0.000 0.474 608 V N -5.701 114.151 119.914 -0.103 0.000 3.048 608 V HA 0.737 4.855 4.120 -0.002 0.000 0.303 608 V C 0.975 177.046 176.094 -0.038 0.000 1.214 608 V CA -0.727 61.562 62.300 -0.018 0.000 0.984 608 V CB 0.921 32.753 31.823 0.016 0.000 1.054 608 V HN -0.051 nan 8.190 nan 0.000 0.430 609 A N 1.110 123.934 122.820 0.007 0.000 2.032 609 A HA -0.134 4.184 4.320 -0.002 0.000 0.221 609 A C 1.609 179.188 177.584 -0.009 0.000 1.165 609 A CA 2.317 54.360 52.037 0.010 0.000 0.645 609 A CB -0.667 18.361 19.000 0.047 0.000 0.807 609 A HN 1.079 nan 8.150 nan 0.000 0.453 610 E N -0.483 119.711 120.200 -0.009 0.000 2.338 610 E HA -0.003 4.345 4.350 -0.002 0.000 0.197 610 E C 1.475 178.045 176.600 -0.051 0.000 1.007 610 E CA 0.679 57.070 56.400 -0.014 0.000 0.849 610 E CB -0.088 29.619 29.700 0.010 0.000 0.774 610 E HN 0.668 nan 8.360 nan 0.000 0.506 611 L N -1.907 119.258 121.223 -0.097 0.000 2.638 611 L HA 0.322 4.661 4.340 -0.002 0.000 0.232 611 L C 1.089 177.874 176.870 -0.142 0.000 1.099 611 L CA 0.370 55.108 54.840 -0.171 0.000 0.883 611 L CB 0.513 42.412 42.059 -0.267 0.000 1.136 611 L HN 0.301 nan 8.230 nan 0.000 0.492 612 G N 0.109 108.852 108.800 -0.095 0.000 2.143 612 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.175 612 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.175 612 G C 0.050 174.931 174.900 -0.033 0.000 1.004 612 G CA -0.284 44.786 45.100 -0.049 0.000 0.671 612 G HN 0.272 nan 8.290 nan 0.000 0.512 613 N N -0.707 117.943 118.700 -0.084 0.000 2.629 613 N HA -0.201 4.537 4.740 -0.002 0.000 0.278 613 N C 0.873 176.444 175.510 0.103 0.000 1.102 613 N CA 1.668 54.696 53.050 -0.035 0.000 0.759 613 N CB -1.513 37.009 38.487 0.059 0.000 0.911 613 N HN 1.073 nan 8.380 nan 0.000 0.553 614 W N -2.216 119.153 121.300 0.115 0.000 5.400 614 W HA -0.313 4.345 4.660 -0.002 0.000 0.357 614 W C 0.981 177.618 176.519 0.197 0.000 1.291 614 W CA 0.939 58.387 57.345 0.171 0.000 0.911 614 W CB -1.824 27.681 29.460 0.075 0.000 2.382 614 W HN 0.462 nan 8.180 nan 0.000 1.557 615 S N 0.207 116.064 115.700 0.261 0.000 2.632 615 S HA 0.565 5.034 4.470 -0.002 0.000 0.271 615 S C 1.152 175.811 174.600 0.098 0.000 1.260 615 S CA 0.166 58.465 58.200 0.165 0.000 1.010 615 S CB 1.458 64.707 63.200 0.081 0.000 0.965 615 S HN 0.314 nan 8.310 nan 0.000 0.534 616 T N 0.312 114.841 114.554 -0.042 0.000 3.084 616 T HA 0.433 4.782 4.350 -0.002 0.000 0.270 616 T C 0.888 175.532 174.700 -0.094 0.000 1.008 616 T CA 0.046 61.983 62.100 -0.273 0.000 0.900 616 T CB -0.029 68.429 68.868 -0.683 0.000 1.084 616 T HN 0.678 nan 8.240 nan 0.000 0.538 617 G N 1.851 110.626 108.800 -0.042 0.000 2.975 617 G HA2 0.367 4.325 3.960 -0.002 0.000 0.159 617 G HA3 0.367 4.325 3.960 -0.002 0.000 0.159 617 G C 1.049 175.919 174.900 -0.049 0.000 1.525 617 G CA 0.080 45.150 45.100 -0.051 0.000 1.075 617 G HN 0.353 nan 8.290 nan 0.000 0.574 618 S N -0.465 115.217 115.700 -0.030 0.000 2.603 618 S HA -0.010 4.459 4.470 -0.002 0.000 0.229 618 S C 1.492 176.087 174.600 -0.007 0.000 0.972 618 S CA 1.290 59.480 58.200 -0.018 0.000 0.935 618 S CB -0.103 63.092 63.200 -0.010 0.000 0.769 618 S HN 0.483 nan 8.310 nan 0.000 0.536 619 T N 0.599 115.150 114.554 -0.005 0.000 3.023 619 T HA 0.513 4.862 4.350 -0.002 0.000 0.253 619 T C 0.721 175.416 174.700 -0.009 0.000 1.038 619 T CA 0.187 62.285 62.100 -0.003 0.000 0.962 619 T CB 0.108 68.977 68.868 0.002 0.000 1.018 619 T HN 0.495 nan 8.240 nan 0.000 0.521 620 A N 2.184 125.007 122.820 0.005 0.000 2.340 620 A HA 0.586 4.904 4.320 -0.002 0.000 0.268 620 A C 0.227 177.781 177.584 -0.049 0.000 1.100 620 A CA -0.639 51.401 52.037 0.006 0.000 0.803 620 A CB 0.075 19.155 19.000 0.135 0.000 1.043 620 A HN 0.275 nan 8.150 nan 0.000 0.488 621 I N 1.588 122.069 120.570 -0.149 0.000 2.556 621 I HA 0.494 4.663 4.170 -0.002 0.000 0.284 621 I C 1.028 176.905 176.117 -0.399 0.000 1.114 621 I CA 1.299 62.441 61.300 -0.263 0.000 1.418 621 I CB -0.390 37.428 38.000 -0.304 0.000 1.394 621 I HN 1.002 nan 8.210 nan 0.000 0.552 622 G N 8.132 116.550 108.800 -0.637 0.000 2.369 622 G HA2 0.138 4.097 3.960 -0.002 0.000 0.307 622 G HA3 0.138 4.097 3.960 -0.002 0.000 0.307 622 G C -3.207 171.356 174.900 -0.562 0.000 1.327 622 G CA -0.899 43.687 45.100 -0.857 0.000 0.963 622 G HN 0.438 nan 8.290 nan 0.000 0.590 623 P HA 0.545 nan 4.420 nan 0.000 0.287 623 P C 0.436 177.393 177.300 -0.571 0.000 1.281 623 P CA 0.510 63.080 63.100 -0.884 0.000 0.781 623 P CB 1.131 32.398 31.700 -0.722 0.000 0.903 624 A N 4.202 126.711 122.820 -0.519 0.000 2.583 624 A HA 0.162 4.481 4.320 -0.002 0.000 0.231 624 A C 0.065 177.711 177.584 0.104 0.000 1.065 624 A CA 0.256 52.196 52.037 -0.162 0.000 0.760 624 A CB -0.583 18.481 19.000 0.107 0.000 1.001 624 A HN 0.403 nan 8.150 nan 0.000 0.509 625 F N 0.586 120.585 119.950 0.081 0.000 2.380 625 F HA 0.366 4.891 4.527 -0.002 0.000 0.325 625 F C 1.222 176.957 175.800 -0.109 0.000 1.136 625 F CA -0.151 57.749 58.000 -0.168 0.000 1.171 625 F CB 0.721 39.350 39.000 -0.618 0.000 1.230 625 F HN 0.671 nan 8.300 nan 0.000 0.554 626 N N -0.748 117.994 118.700 0.071 0.000 2.381 626 N HA 0.068 4.807 4.740 -0.002 0.000 0.257 626 N C -0.368 175.118 175.510 -0.040 0.000 1.409 626 N CA -0.247 52.711 53.050 -0.153 0.000 0.836 626 N CB -0.159 37.733 38.487 -0.991 0.000 1.384 626 N HN 0.780 nan 8.380 nan 0.000 0.490 627 Q N -1.933 117.929 119.800 0.103 0.000 2.286 627 Q HA 0.294 4.633 4.340 -0.002 0.000 0.243 627 Q C 0.273 176.262 176.000 -0.019 0.000 0.752 627 Q CA -0.036 55.772 55.803 0.008 0.000 0.950 627 Q CB 0.416 29.126 28.738 -0.047 0.000 1.253 627 Q HN -0.001 nan 8.270 nan 0.000 0.492 628 V N 1.086 121.004 119.914 0.006 0.000 2.391 628 V HA -0.024 4.094 4.120 -0.002 0.000 0.237 628 V C 2.052 177.962 176.094 -0.306 0.000 1.046 628 V CA 0.785 63.016 62.300 -0.115 0.000 1.053 628 V CB -0.070 31.715 31.823 -0.064 0.000 0.704 628 V HN 0.249 nan 8.190 nan 0.000 0.475 629 I N -0.782 119.435 120.570 -0.590 0.000 2.406 629 I HA 0.053 4.222 4.170 -0.002 0.000 0.249 629 I C 0.787 176.207 176.117 -1.162 0.000 1.122 629 I CA 1.295 61.998 61.300 -0.995 0.000 1.431 629 I CB -1.025 36.130 38.000 -1.407 0.000 1.087 629 I HN 0.331 nan 8.210 nan 0.000 0.424 630 H N 0.568 119.204 119.070 -0.722 0.000 2.806 630 H HA 0.566 5.121 4.556 -0.002 0.000 0.367 630 H C -0.558 174.700 175.328 -0.117 0.000 1.136 630 H CA -0.732 55.100 56.048 -0.359 0.000 1.178 630 H CB 1.736 31.301 29.762 -0.328 0.000 1.718 630 H HN -0.011 nan 8.280 nan 0.000 0.540 631 Q N 0.634 120.454 119.800 0.033 0.000 2.215 631 Q HA 0.234 4.573 4.340 -0.002 0.000 0.256 631 Q C -0.687 175.303 176.000 -0.017 0.000 0.972 631 Q CA -0.868 54.936 55.803 0.002 0.000 0.889 631 Q CB 1.478 30.208 28.738 -0.013 0.000 1.281 631 Q HN 0.512 nan 8.270 nan 0.000 0.456 632 Y N 3.361 123.529 120.300 -0.220 0.000 2.597 632 Y HA 0.091 4.639 4.550 -0.002 0.000 0.336 632 Y C -1.168 174.669 175.900 -0.104 0.000 1.216 632 Y CA -1.123 56.810 58.100 -0.278 0.000 1.463 632 Y CB 0.714 38.969 38.460 -0.342 0.000 1.303 632 Y HN 0.572 nan 8.280 nan 0.000 0.576 633 P HA 0.008 nan 4.420 nan 0.000 0.263 633 P C -0.758 176.429 177.300 -0.188 0.000 1.386 633 P CA 0.335 62.936 63.100 -0.832 0.000 0.797 633 P CB -0.208 31.058 31.700 -0.723 0.000 1.381 634 T N 0.554 115.049 114.554 -0.097 0.000 2.794 634 T HA 0.364 4.713 4.350 -0.002 0.000 0.280 634 T C -0.573 174.236 174.700 0.182 0.000 0.987 634 T CA -0.148 61.996 62.100 0.074 0.000 0.993 634 T CB 0.800 69.660 68.868 -0.013 0.000 0.939 634 T HN 0.017 nan 8.240 nan 0.000 0.449 635 W N 2.488 123.807 121.300 0.032 0.000 2.703 635 W HA 0.723 5.382 4.660 -0.002 0.000 0.359 635 W C -0.662 176.051 176.519 0.323 0.000 1.168 635 W CA -0.928 56.523 57.345 0.178 0.000 1.177 635 W CB 0.638 30.111 29.460 0.021 0.000 1.434 635 W HN 0.718 nan 8.180 nan 0.000 0.618 636 Y N -1.356 119.190 120.300 0.411 0.000 2.662 636 Y HA 0.680 5.229 4.550 -0.002 0.000 0.334 636 Y C -2.173 173.968 175.900 0.402 0.000 1.185 636 Y CA -2.625 55.696 58.100 0.368 0.000 1.074 636 Y CB 1.016 39.692 38.460 0.360 0.000 1.330 636 Y HN 0.516 nan 8.280 nan 0.000 0.458 637 Y N 0.867 121.263 120.300 0.160 0.000 2.465 637 Y HA 0.349 4.897 4.550 -0.002 0.000 0.323 637 Y C -1.745 174.281 175.900 0.209 0.000 1.191 637 Y CA -1.132 56.949 58.100 -0.031 0.000 1.082 637 Y CB 1.742 40.083 38.460 -0.198 0.000 1.334 637 Y HN 0.839 nan 8.280 nan 0.000 0.449 638 D N 4.576 124.982 120.400 0.010 0.000 2.280 638 D HA 0.485 5.124 4.640 -0.002 0.000 0.243 638 D C -0.859 175.580 176.300 0.231 0.000 1.129 638 D CA 0.195 54.313 54.000 0.196 0.000 0.848 638 D CB 1.981 42.922 40.800 0.235 0.000 1.107 638 D HN 0.216 nan 8.370 nan 0.000 0.471 639 V N 1.317 121.419 119.914 0.312 0.000 2.769 639 V HA 0.272 4.391 4.120 -0.002 0.000 0.312 639 V C 0.352 176.571 176.094 0.209 0.000 1.061 639 V CA -0.852 61.609 62.300 0.268 0.000 0.931 639 V CB 2.110 34.083 31.823 0.251 0.000 1.010 639 V HN 0.445 nan 8.190 nan 0.000 0.433 640 S N 1.964 117.749 115.700 0.141 0.000 2.545 640 S HA 0.699 5.167 4.470 -0.002 0.000 0.275 640 S C -0.737 173.922 174.600 0.099 0.000 1.299 640 S CA -0.231 58.026 58.200 0.095 0.000 1.048 640 S CB 0.985 64.208 63.200 0.038 0.000 0.938 640 S HN 0.645 nan 8.310 nan 0.000 0.496 641 V N 6.392 126.369 119.914 0.104 0.000 3.048 641 V HA 0.563 4.682 4.120 -0.002 0.000 0.303 641 V C -2.425 173.726 176.094 0.095 0.000 1.214 641 V CA -2.039 60.328 62.300 0.111 0.000 0.984 641 V CB 2.777 34.711 31.823 0.185 0.000 1.054 641 V HN 0.820 nan 8.190 nan 0.000 0.430 642 P HA 0.146 nan 4.420 nan 0.000 0.264 642 P C -0.713 176.637 177.300 0.082 0.000 1.183 642 P CA 0.243 63.385 63.100 0.070 0.000 0.763 642 P CB 0.699 32.438 31.700 0.064 0.000 0.807 643 A N 2.880 125.738 122.820 0.064 0.000 2.327 643 A HA 0.567 4.886 4.320 -0.002 0.000 0.283 643 A C 1.488 179.100 177.584 0.047 0.000 1.127 643 A CA 0.379 52.453 52.037 0.062 0.000 0.810 643 A CB -0.474 18.556 19.000 0.051 0.000 1.066 643 A HN 0.795 nan 8.150 nan 0.000 0.492 644 G N 0.942 109.765 108.800 0.037 0.000 2.396 644 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.242 644 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.242 644 G C 0.614 175.524 174.900 0.015 0.000 1.069 644 G CA 1.048 46.158 45.100 0.017 0.000 0.633 644 G HN 1.161 nan 8.290 nan 0.000 0.517 645 K N 1.397 121.821 120.400 0.039 0.000 2.258 645 K HA 0.450 4.769 4.320 -0.002 0.000 0.264 645 K C 0.450 177.088 176.600 0.064 0.000 1.007 645 K CA -0.112 56.206 56.287 0.052 0.000 0.941 645 K CB 0.469 33.008 32.500 0.066 0.000 0.966 645 K HN 0.353 nan 8.250 nan 0.000 0.480 646 Q N 3.961 123.803 119.800 0.071 0.000 2.294 646 Q HA 0.252 4.591 4.340 -0.002 0.000 0.257 646 Q C -1.259 174.840 176.000 0.165 0.000 0.955 646 Q CA -0.544 55.318 55.803 0.098 0.000 0.936 646 Q CB 0.584 29.369 28.738 0.077 0.000 1.188 646 Q HN 0.540 nan 8.270 nan 0.000 0.420 647 L N 2.669 124.045 121.223 0.256 0.000 2.322 647 L HA 0.563 4.901 4.340 -0.002 0.000 0.269 647 L C -0.271 176.838 176.870 0.399 0.000 1.012 647 L CA -0.753 54.276 54.840 0.314 0.000 0.815 647 L CB 1.839 44.118 42.059 0.368 0.000 1.295 647 L HN 0.580 nan 8.230 nan 0.000 0.438 648 E N 1.444 121.857 120.200 0.356 0.000 2.222 648 E HA 0.648 4.997 4.350 -0.002 0.000 0.267 648 E C -1.558 175.250 176.600 0.346 0.000 0.884 648 E CA -0.521 56.093 56.400 0.356 0.000 0.764 648 E CB 2.447 32.396 29.700 0.414 0.000 1.169 648 E HN 0.407 nan 8.360 nan 0.000 0.413 649 F N -0.076 120.012 119.950 0.230 0.000 2.711 649 F HA 0.711 5.236 4.527 -0.002 0.000 0.313 649 F C -1.321 174.661 175.800 0.304 0.000 1.141 649 F CA -1.090 56.917 58.000 0.013 0.000 0.941 649 F CB 1.637 40.569 39.000 -0.112 0.000 1.349 649 F HN 0.178 nan 8.300 nan 0.000 0.464 650 K N 1.166 121.816 120.400 0.417 0.000 2.557 650 K HA 0.533 4.851 4.320 -0.002 0.000 0.261 650 K C -1.939 174.917 176.600 0.426 0.000 0.932 650 K CA -0.570 56.041 56.287 0.539 0.000 0.829 650 K CB 2.102 35.038 32.500 0.725 0.000 1.358 650 K HN 0.605 nan 8.250 nan 0.000 0.430 651 F N 2.592 122.805 119.950 0.438 0.000 2.362 651 F HA 0.575 5.100 4.527 -0.002 0.000 0.311 651 F C 0.150 176.196 175.800 0.411 0.000 1.161 651 F CA 0.120 58.315 58.000 0.324 0.000 1.085 651 F CB 0.719 39.944 39.000 0.374 0.000 1.311 651 F HN 0.429 nan 8.300 nan 0.000 0.524 652 F N -1.386 118.796 119.950 0.387 0.000 2.669 652 F HA 0.503 5.028 4.527 -0.002 0.000 0.315 652 F C -1.859 174.028 175.800 0.144 0.000 1.109 652 F CA -1.644 56.467 58.000 0.184 0.000 1.028 652 F CB 0.788 39.501 39.000 -0.478 0.000 1.287 652 F HN 0.253 nan 8.300 nan 0.000 0.452 653 K N 2.945 123.555 120.400 0.350 0.000 2.143 653 K HA 0.576 4.895 4.320 -0.002 0.000 0.272 653 K C -1.066 175.682 176.600 0.246 0.000 1.001 653 K CA -0.987 55.362 56.287 0.104 0.000 0.915 653 K CB 1.938 34.424 32.500 -0.023 0.000 1.047 653 K HN 0.771 nan 8.250 nan 0.000 0.458 654 K N 2.320 122.846 120.400 0.211 0.000 2.535 654 K HA 0.168 4.487 4.320 -0.002 0.000 0.251 654 K C -0.771 175.922 176.600 0.155 0.000 0.942 654 K CA -0.462 55.943 56.287 0.197 0.000 0.798 654 K CB 0.849 33.464 32.500 0.193 0.000 1.267 654 K HN 0.813 nan 8.250 nan 0.000 0.434 655 N N 2.893 121.653 118.700 0.099 0.000 3.234 655 N HA 0.052 4.791 4.740 -0.002 0.000 0.237 655 N C 1.397 176.944 175.510 0.061 0.000 1.372 655 N CA 0.530 53.632 53.050 0.085 0.000 1.273 655 N CB -0.676 37.855 38.487 0.074 0.000 0.973 655 N HN 0.557 nan 8.380 nan 0.000 0.898 656 G N 0.173 109.003 108.800 0.049 0.000 2.511 656 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.216 656 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.216 656 G C 0.795 175.712 174.900 0.029 0.000 1.218 656 G CA 2.425 47.547 45.100 0.037 0.000 0.788 656 G HN 0.544 nan 8.290 nan 0.000 0.560 657 S N -1.975 113.740 115.700 0.025 0.000 2.302 657 S HA 0.058 4.527 4.470 -0.002 0.000 0.258 657 S C 0.568 175.174 174.600 0.010 0.000 0.957 657 S CA 0.322 58.529 58.200 0.012 0.000 1.330 657 S CB 0.059 63.265 63.200 0.010 0.000 0.982 657 S HN 0.713 nan 8.310 nan 0.000 0.459 658 T N 2.850 117.419 114.554 0.025 0.000 2.867 658 T HA 0.440 4.788 4.350 -0.002 0.000 0.297 658 T C -0.088 174.635 174.700 0.038 0.000 0.989 658 T CA -0.040 62.080 62.100 0.034 0.000 1.159 658 T CB -0.068 68.828 68.868 0.047 0.000 0.928 658 T HN 0.076 nan 8.240 nan 0.000 0.538 659 I N 4.214 124.794 120.570 0.015 0.000 2.359 659 I HA 0.340 4.509 4.170 -0.002 0.000 0.294 659 I C 0.892 177.038 176.117 0.048 0.000 0.987 659 I CA -0.688 60.590 61.300 -0.037 0.000 1.225 659 I CB 1.070 38.914 38.000 -0.261 0.000 1.366 659 I HN 0.951 nan 8.210 nan 0.000 0.466 660 T N 2.392 117.018 114.554 0.120 0.000 2.842 660 T HA 0.449 4.797 4.350 -0.002 0.000 0.308 660 T C -0.797 174.108 174.700 0.342 0.000 1.041 660 T CA -0.604 61.642 62.100 0.245 0.000 0.964 660 T CB 0.163 69.193 68.868 0.271 0.000 0.972 660 T HN 0.325 nan 8.240 nan 0.000 0.460 661 W N 2.136 123.548 121.300 0.187 0.000 2.184 661 W HA 0.397 5.056 4.660 -0.002 0.000 0.338 661 W C 0.855 177.355 176.519 -0.032 0.000 1.257 661 W CA -0.708 56.723 57.345 0.145 0.000 1.243 661 W CB 0.523 29.998 29.460 0.024 0.000 1.122 661 W HN 0.635 nan 8.180 nan 0.000 0.585 662 E N 0.985 121.155 120.200 -0.050 0.000 2.404 662 E HA 0.136 4.485 4.350 -0.002 0.000 0.261 662 E C 0.384 176.848 176.600 -0.227 0.000 1.074 662 E CA -0.175 55.842 56.400 -0.639 0.000 0.917 662 E CB 0.611 29.876 29.700 -0.725 0.000 0.965 662 E HN 0.394 nan 8.360 nan 0.000 0.433 663 S N 1.034 116.583 115.700 -0.252 0.000 2.694 663 S HA 0.738 5.207 4.470 -0.002 0.000 0.278 663 S C 0.669 175.158 174.600 -0.185 0.000 1.152 663 S CA -0.252 57.858 58.200 -0.151 0.000 1.010 663 S CB 1.216 64.363 63.200 -0.088 0.000 1.104 663 S HN 0.914 nan 8.310 nan 0.000 0.547 664 G N 0.307 109.017 108.800 -0.151 0.000 2.741 664 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.222 664 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.222 664 G C -0.110 174.677 174.900 -0.189 0.000 1.364 664 G CA -0.380 44.628 45.100 -0.153 0.000 0.866 664 G HN 1.288 nan 8.290 nan 0.000 0.555 665 S N 0.254 115.846 115.700 -0.180 0.000 2.598 665 S HA 0.347 4.816 4.470 -0.002 0.000 0.256 665 S C 0.762 175.210 174.600 -0.253 0.000 1.350 665 S CA -0.124 57.965 58.200 -0.185 0.000 0.984 665 S CB 0.275 63.394 63.200 -0.134 0.000 0.930 665 S HN 0.755 nan 8.310 nan 0.000 0.577 666 N N 1.303 119.887 118.700 -0.193 0.000 2.530 666 N HA 0.200 4.939 4.740 -0.002 0.000 0.277 666 N C -0.194 175.168 175.510 -0.246 0.000 1.168 666 N CA -0.029 52.924 53.050 -0.161 0.000 0.979 666 N CB 0.171 38.672 38.487 0.024 0.000 1.141 666 N HN 0.498 nan 8.380 nan 0.000 0.459 667 H N 0.123 119.023 119.070 -0.282 0.000 2.607 667 H HA 0.341 4.896 4.556 -0.002 0.000 0.367 667 H C -0.001 175.075 175.328 -0.420 0.000 1.181 667 H CA 0.341 56.126 56.048 -0.437 0.000 1.402 667 H CB 0.771 30.033 29.762 -0.834 0.000 1.474 667 H HN 0.382 nan 8.280 nan 0.000 0.596 668 T N 1.373 115.949 114.554 0.037 0.000 2.903 668 T HA 0.480 4.828 4.350 -0.002 0.000 0.299 668 T C -1.139 173.885 174.700 0.539 0.000 1.093 668 T CA -0.709 61.544 62.100 0.254 0.000 1.002 668 T CB 1.675 70.651 68.868 0.180 0.000 1.127 668 T HN 0.425 nan 8.240 nan 0.000 0.488 669 F N 1.143 121.315 119.950 0.370 0.000 2.639 669 F HA 0.446 4.972 4.527 -0.002 0.000 0.320 669 F C -1.101 174.819 175.800 0.199 0.000 1.128 669 F CA -0.398 57.779 58.000 0.294 0.000 1.037 669 F CB 1.658 40.872 39.000 0.356 0.000 1.288 669 F HN 0.531 nan 8.300 nan 0.000 0.463 670 T N 4.053 118.358 114.554 -0.414 0.000 2.753 670 T HA 0.401 4.750 4.350 -0.002 0.000 0.297 670 T C 0.027 174.387 174.700 -0.567 0.000 0.981 670 T CA -0.483 61.446 62.100 -0.284 0.000 0.956 670 T CB 0.683 69.442 68.868 -0.183 0.000 0.936 670 T HN 0.697 nan 8.240 nan 0.000 0.463 671 T N 2.888 117.307 114.554 -0.225 0.000 2.856 671 T HA 0.323 4.672 4.350 -0.002 0.000 0.306 671 T C -2.352 172.299 174.700 -0.081 0.000 1.062 671 T CA -1.568 60.470 62.100 -0.103 0.000 1.083 671 T CB 0.126 69.084 68.868 0.150 0.000 0.984 671 T HN 0.257 nan 8.240 nan 0.000 0.542 672 P HA 0.238 nan 4.420 nan 0.000 0.271 672 P C 0.524 177.843 177.300 0.031 0.000 1.218 672 P CA -0.447 62.660 63.100 0.012 0.000 0.780 672 P CB 0.666 32.405 31.700 0.065 0.000 0.901 673 A N 2.526 125.358 122.820 0.020 0.000 2.178 673 A HA 0.038 4.356 4.320 -0.002 0.000 0.218 673 A C 0.898 178.504 177.584 0.036 0.000 1.157 673 A CA 1.372 53.423 52.037 0.024 0.000 0.689 673 A CB -0.695 18.315 19.000 0.016 0.000 0.787 673 A HN 0.766 nan 8.150 nan 0.000 0.465 674 S N -5.109 110.620 115.700 0.049 0.000 2.595 674 S HA 0.594 5.063 4.470 -0.002 0.000 0.270 674 S C 0.403 175.051 174.600 0.080 0.000 1.145 674 S CA 0.074 58.309 58.200 0.059 0.000 0.825 674 S CB 0.680 63.908 63.200 0.048 0.000 1.107 674 S HN 2.070 nan 8.310 nan 0.000 0.461 675 G N 1.131 109.989 108.800 0.097 0.000 2.536 675 G HA2 0.088 4.047 3.960 -0.002 0.000 0.280 675 G HA3 0.088 4.047 3.960 -0.002 0.000 0.280 675 G C 0.169 175.162 174.900 0.155 0.000 1.152 675 G CA 1.064 46.241 45.100 0.129 0.000 0.970 675 G HN 2.481 nan 8.290 nan 0.000 0.549 676 T N -2.567 112.078 114.554 0.151 0.000 2.812 676 T HA 0.992 5.340 4.350 -0.002 0.000 0.294 676 T C -0.299 174.485 174.700 0.139 0.000 1.159 676 T CA 0.511 62.708 62.100 0.162 0.000 1.008 676 T CB 1.605 70.586 68.868 0.190 0.000 1.289 676 T HN 2.674 nan 8.240 nan 0.000 0.514 677 A N 0.207 123.102 122.820 0.126 0.000 2.586 677 A HA 0.762 5.080 4.320 -0.002 0.000 0.291 677 A C -0.813 176.775 177.584 0.006 0.000 1.062 677 A CA -0.906 51.205 52.037 0.123 0.000 0.666 677 A CB 1.250 20.411 19.000 0.269 0.000 1.281 677 A HN 0.980 nan 8.150 nan 0.000 0.421 678 T N 0.543 115.086 114.554 -0.018 0.000 2.861 678 T HA 0.625 4.973 4.350 -0.002 0.000 0.287 678 T C -1.325 173.231 174.700 -0.239 0.000 1.003 678 T CA -0.417 61.605 62.100 -0.131 0.000 0.977 678 T CB 1.497 70.356 68.868 -0.015 0.000 0.996 678 T HN 1.693 nan 8.240 nan 0.000 0.448 679 V N 3.626 123.264 119.914 -0.460 0.000 2.482 679 V HA 0.605 4.723 4.120 -0.002 0.000 0.295 679 V C -0.559 175.443 176.094 -0.153 0.000 1.026 679 V CA -0.191 61.855 62.300 -0.422 0.000 0.856 679 V CB 1.597 32.783 31.823 -1.062 0.000 1.001 679 V HN 0.969 nan 8.190 nan 0.000 0.424 680 T N 6.656 121.196 114.554 -0.023 0.000 2.875 680 T HA 0.764 5.112 4.350 -0.002 0.000 0.284 680 T C -0.319 174.419 174.700 0.064 0.000 0.995 680 T CA -0.166 61.939 62.100 0.010 0.000 1.060 680 T CB 1.489 70.346 68.868 -0.018 0.000 0.967 680 T HN 1.236 nan 8.240 nan 0.000 0.476 681 V N 0.349 120.292 119.914 0.048 0.000 3.188 681 V HA 0.697 4.815 4.120 -0.002 0.000 0.305 681 V C -1.183 174.915 176.094 0.007 0.000 1.232 681 V CA -1.279 61.029 62.300 0.013 0.000 1.043 681 V CB 2.372 34.088 31.823 -0.179 0.000 1.068 681 V HN 0.705 nan 8.190 nan 0.000 0.439 682 N N 1.666 120.408 118.700 0.069 0.000 2.443 682 N HA 0.291 5.029 4.740 -0.002 0.000 0.295 682 N C -0.891 174.748 175.510 0.215 0.000 1.076 682 N CA -0.310 52.813 53.050 0.122 0.000 0.919 682 N CB 2.214 40.775 38.487 0.123 0.000 1.176 682 N HN 1.026 nan 8.380 nan 0.000 0.487 683 W N 2.722 124.038 121.300 0.027 0.000 2.253 683 W HA 0.097 4.756 4.660 -0.002 0.000 0.322 683 W C -0.442 176.152 176.519 0.125 0.000 1.342 683 W CA 0.088 57.478 57.345 0.075 0.000 1.218 683 W CB 0.544 29.991 29.460 -0.023 0.000 1.205 683 W HN 0.492 nan 8.180 nan 0.000 0.551 684 Q N 0.000 119.505 119.800 -0.492 0.000 2.315 684 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 684 Q CA 0.000 55.597 55.803 -0.344 0.000 1.022 684 Q CB 0.000 28.588 28.738 -0.251 0.000 1.108 684 Q HN 0.000 nan 8.270 nan 0.000 0.481