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 1djn_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARDPKHDILF EPIQIGPKTL RNRFYQVPHC IGAGSDKPGF QSAHRSVKAE DATA SEQUENCE GGWAALNTEY CSINPESDDT HRLSARIWDE GDVRNLKAMT DEVHKYGALA DATA SEQUENCE GVELWYGGAH APNMESRATP RGPSQYASEF ETLSYCKEMD LSDIAQVQQF DATA SEQUENCE YVDAAKRSRD AGFDIVYVYG AHSYLPLQFL NPYYNKRTDK YGGSLENRAR DATA SEQUENCE FWLETLEKVK HAVGSDCAIA TRFGVDTVYG PGQIEAEVDG QKFVEMADSL DATA SEQUENCE VDMWDITIGD IAEWGEDAGP SRFYQQGHTI PWVKLVKQVS KKPVLGVGRY DATA SEQUENCE TDPEKMIEIV TKGYADIIGC ARPSIADPFL PQKVEQGRYD DIRVCIGCNV DATA SEQUENCE CISRWEIGGP PMICTQNATA GEEYRRGWHP EKFRQTKNKD SVLIVGAGPS DATA SEQUENCE GSEAARVLME SGYTVHLTDT AEKIGGHLNQ VAALPGLGEW SYHRDYRETQ DATA SEQUENCE ITKLLKKNKE SQLALGQKPM TADDVLQYGA DKVIIATGAR WNTDGTNCLT DATA SEQUENCE HDPIPGADAS LPDQLTPEQV MDGKKKIGKR VVILNADTYF MAPSLAEKLA DATA SEQUENCE TAGHEVTIVS GVHLANYMHF TLEYPNMMRR LHELHVEELG DHFCSRIEPG DATA SEQUENCE RMEIYNIWGD GSKRTYRGPG VSPRDANTSH RWIEFDSLVL VTGRHSECTL DATA SEQUENCE WNELKARESE WAENDIKGIY LIGDAEAPRL IADATFTGHR VAREIEEANP DATA SEQUENCE QIAIPYKRET IAWGTPHMPG GNFKIEYKV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 R N 1.437 121.950 120.500 0.022 0.000 2.491 2 R HA 0.220 4.558 4.340 -0.005 0.000 0.283 2 R C -0.581 175.817 176.300 0.163 0.000 1.072 2 R CA -0.286 55.891 56.100 0.129 0.000 1.048 2 R CB 0.535 30.881 30.300 0.077 0.000 0.983 2 R HN 0.757 nan 8.270 nan 0.000 0.450 3 D N 5.024 125.574 120.400 0.250 0.000 2.450 3 D HA 0.020 4.657 4.640 -0.005 0.000 0.247 3 D C -1.629 174.636 176.300 -0.057 0.000 1.162 3 D CA -1.879 52.121 54.000 -0.000 0.000 0.879 3 D CB 1.519 42.160 40.800 -0.265 0.000 1.163 3 D HN 0.366 nan 8.370 nan 0.000 0.472 4 P HA -0.183 nan 4.420 nan 0.000 0.217 4 P C 1.026 178.316 177.300 -0.018 0.000 1.151 4 P CA 1.562 64.657 63.100 -0.008 0.000 0.849 4 P CB 0.215 31.907 31.700 -0.014 0.000 0.787 5 K N -1.479 118.850 120.400 -0.118 0.000 2.218 5 K HA -0.180 4.137 4.320 -0.005 0.000 0.205 5 K C 1.546 178.174 176.600 0.046 0.000 1.046 5 K CA 1.246 57.477 56.287 -0.092 0.000 0.933 5 K CB -0.575 31.816 32.500 -0.181 0.000 0.728 5 K HN 0.493 nan 8.250 nan 0.000 0.454 6 H N -0.213 118.931 119.070 0.123 0.000 2.533 6 H HA 0.045 4.598 4.556 -0.005 0.000 0.271 6 H C 0.972 176.466 175.328 0.276 0.000 1.000 6 H CA -0.512 55.652 56.048 0.192 0.000 1.149 6 H CB 0.345 30.285 29.762 0.297 0.000 1.375 6 H HN 0.159 nan 8.280 nan 0.000 0.582 7 D N 1.098 121.674 120.400 0.293 0.000 2.144 7 D HA -0.156 4.481 4.640 -0.005 0.000 0.199 7 D C 2.085 178.532 176.300 0.245 0.000 0.984 7 D CA 0.727 54.897 54.000 0.282 0.000 0.834 7 D CB 0.069 40.959 40.800 0.149 0.000 0.955 7 D HN 0.453 nan 8.370 nan 0.000 0.465 8 I N 0.898 121.549 120.570 0.135 0.000 2.335 8 I HA -0.245 3.922 4.170 -0.005 0.000 0.251 8 I C 1.977 178.073 176.117 -0.036 0.000 1.129 8 I CA 0.772 62.099 61.300 0.046 0.000 1.402 8 I CB 0.093 38.096 38.000 0.006 0.000 1.069 8 I HN -0.033 nan 8.210 nan 0.000 0.424 9 L N -0.455 120.712 121.223 -0.093 0.000 2.456 9 L HA -0.137 4.201 4.340 -0.005 0.000 0.224 9 L C 1.077 177.549 176.870 -0.664 0.000 1.148 9 L CA 0.864 55.434 54.840 -0.451 0.000 0.825 9 L CB -0.411 41.307 42.059 -0.568 0.000 0.937 9 L HN 0.221 nan 8.230 nan 0.000 0.450 10 F N -0.727 119.249 119.950 0.044 0.000 2.668 10 F HA 0.205 4.729 4.527 -0.005 0.000 0.301 10 F C 0.851 176.678 175.800 0.045 0.000 1.106 10 F CA -0.509 57.534 58.000 0.071 0.000 1.289 10 F CB 0.210 39.267 39.000 0.095 0.000 1.006 10 F HN -0.045 nan 8.300 nan 0.000 0.535 11 E N 3.424 123.675 120.200 0.084 0.000 2.283 11 E HA 0.170 4.517 4.350 -0.005 0.000 0.278 11 E C -2.164 174.460 176.600 0.041 0.000 1.027 11 E CA -2.041 54.399 56.400 0.066 0.000 0.843 11 E CB 0.672 30.392 29.700 0.033 0.000 1.062 11 E HN -0.059 nan 8.360 nan 0.000 0.401 12 P HA 0.157 nan 4.420 nan 0.000 0.274 12 P C -0.645 176.673 177.300 0.031 0.000 1.246 12 P CA -0.028 63.103 63.100 0.051 0.000 0.795 12 P CB 1.086 32.822 31.700 0.060 0.000 1.006 13 I N 0.183 120.774 120.570 0.035 0.000 2.607 13 I HA 0.209 4.376 4.170 -0.005 0.000 0.290 13 I C -0.914 175.222 176.117 0.032 0.000 1.129 13 I CA -1.024 60.290 61.300 0.023 0.000 1.042 13 I CB 2.353 40.357 38.000 0.006 0.000 1.242 13 I HN 0.158 nan 8.210 nan 0.000 0.421 14 Q N 7.503 127.317 119.800 0.024 0.000 2.288 14 Q HA 0.482 4.819 4.340 -0.005 0.000 0.258 14 Q C -1.005 175.006 176.000 0.019 0.000 0.957 14 Q CA -0.015 55.803 55.803 0.025 0.000 0.919 14 Q CB 0.811 29.560 28.738 0.018 0.000 1.185 14 Q HN 0.553 nan 8.270 nan 0.000 0.408 15 I N 2.311 122.895 120.570 0.022 0.000 2.495 15 I HA 0.789 4.956 4.170 -0.005 0.000 0.277 15 I C 0.628 176.747 176.117 0.003 0.000 1.045 15 I CA -0.442 60.862 61.300 0.007 0.000 1.135 15 I CB 0.891 38.898 38.000 0.011 0.000 1.241 15 I HN 0.750 nan 8.210 nan 0.000 0.469 16 G N 7.303 116.099 108.800 -0.006 0.000 2.583 16 G HA2 -0.273 3.685 3.960 -0.005 0.000 0.292 16 G HA3 -0.273 3.685 3.960 -0.005 0.000 0.292 16 G C -1.643 173.259 174.900 0.003 0.000 1.203 16 G CA 0.294 45.389 45.100 -0.008 0.000 0.987 16 G HN 0.596 nan 8.290 nan 0.000 0.554 17 P HA 0.232 nan 4.420 nan 0.000 0.253 17 P C 0.099 177.411 177.300 0.020 0.000 1.260 17 P CA 0.811 63.917 63.100 0.010 0.000 0.800 17 P CB 0.280 31.984 31.700 0.008 0.000 1.162 18 K N -0.123 120.294 120.400 0.028 0.000 2.281 18 K HA 0.558 4.875 4.320 -0.005 0.000 0.242 18 K C -0.174 176.456 176.600 0.049 0.000 0.971 18 K CA -0.355 55.959 56.287 0.044 0.000 0.834 18 K CB 1.608 34.147 32.500 0.065 0.000 1.181 18 K HN -0.225 nan 8.250 nan 0.000 0.435 19 T N 1.465 116.055 114.554 0.060 0.000 2.841 19 T HA 0.445 4.793 4.350 -0.005 0.000 0.285 19 T C -0.025 174.729 174.700 0.089 0.000 0.991 19 T CA -0.686 61.452 62.100 0.064 0.000 0.966 19 T CB 0.930 69.829 68.868 0.052 0.000 0.962 19 T HN 0.232 nan 8.240 nan 0.000 0.438 20 L N 4.017 125.299 121.223 0.099 0.000 2.290 20 L HA 0.411 4.748 4.340 -0.005 0.000 0.284 20 L C 2.057 178.994 176.870 0.110 0.000 1.078 20 L CA -0.796 54.123 54.840 0.132 0.000 0.815 20 L CB 1.096 43.248 42.059 0.155 0.000 1.162 20 L HN 0.739 nan 8.230 nan 0.000 0.435 21 R N 1.904 122.478 120.500 0.125 0.000 2.152 21 R HA -0.081 4.256 4.340 -0.005 0.000 0.232 21 R C 0.066 176.444 176.300 0.130 0.000 1.117 21 R CA 1.177 57.350 56.100 0.122 0.000 0.981 21 R CB -0.347 30.031 30.300 0.130 0.000 0.870 21 R HN 0.816 nan 8.270 nan 0.000 0.451 22 N N -1.253 117.519 118.700 0.120 0.000 3.243 22 N HA 0.177 4.914 4.740 -0.005 0.000 0.280 22 N C -0.627 174.867 175.510 -0.027 0.000 1.545 22 N CA -1.188 51.892 53.050 0.049 0.000 0.854 22 N CB 0.665 39.212 38.487 0.099 0.000 1.612 22 N HN -0.128 nan 8.380 nan 0.000 0.577 23 R N -0.977 119.375 120.500 -0.247 0.000 2.356 23 R HA 0.285 4.622 4.340 -0.005 0.000 0.234 23 R C -0.479 175.615 176.300 -0.345 0.000 0.929 23 R CA -0.012 55.908 56.100 -0.299 0.000 1.084 23 R CB -0.485 29.574 30.300 -0.401 0.000 1.105 23 R HN 0.351 nan 8.270 nan 0.000 0.515 24 F N 0.634 120.551 119.950 -0.055 0.000 2.404 24 F HA 0.209 4.733 4.527 -0.005 0.000 0.358 24 F C -0.122 175.926 175.800 0.412 0.000 1.120 24 F CA -0.762 57.248 58.000 0.017 0.000 1.144 24 F CB 0.587 39.304 39.000 -0.472 0.000 1.133 24 F HN -0.060 nan 8.300 nan 0.000 0.495 25 Y N 3.911 124.553 120.300 0.570 0.000 2.338 25 Y HA 0.251 4.798 4.550 -0.005 0.000 0.333 25 Y C -0.553 175.596 175.900 0.415 0.000 0.968 25 Y CA -0.923 57.457 58.100 0.466 0.000 1.123 25 Y CB 1.219 39.842 38.460 0.272 0.000 1.165 25 Y HN 0.471 nan 8.280 nan 0.000 0.452 26 Q N 7.192 127.010 119.800 0.031 0.000 2.377 26 Q HA 0.369 4.706 4.340 -0.005 0.000 0.249 26 Q C -0.563 175.366 176.000 -0.119 0.000 1.005 26 Q CA -0.533 55.168 55.803 -0.170 0.000 0.912 26 Q CB 0.645 29.136 28.738 -0.412 0.000 1.223 26 Q HN 0.752 nan 8.270 nan 0.000 0.459 27 V N 2.675 122.688 119.914 0.164 0.000 3.376 27 V HA 0.372 4.489 4.120 -0.005 0.000 0.303 27 V C -2.375 173.728 176.094 0.015 0.000 1.100 27 V CA -1.578 60.853 62.300 0.218 0.000 1.126 27 V CB -0.180 31.804 31.823 0.269 0.000 1.085 27 V HN 0.654 nan 8.190 nan 0.000 0.480 28 P HA 0.348 nan 4.420 nan 0.000 0.268 28 P C -1.114 176.066 177.300 -0.200 0.000 1.204 28 P CA 0.676 63.608 63.100 -0.280 0.000 0.768 28 P CB 0.053 31.468 31.700 -0.475 0.000 0.842 29 H N -0.097 118.824 119.070 -0.250 0.000 3.112 29 H HA 0.415 4.968 4.556 -0.005 0.000 0.347 29 H C -1.115 174.042 175.328 -0.285 0.000 1.188 29 H CA -0.885 55.001 56.048 -0.270 0.000 1.240 29 H CB -0.368 29.297 29.762 -0.163 0.000 1.920 29 H HN 0.259 nan 8.280 nan 0.000 0.535 30 C N 2.986 122.116 119.300 -0.283 0.000 2.703 30 C HA 0.297 4.754 4.460 -0.005 0.000 0.411 30 C C 1.907 176.852 174.990 -0.076 0.000 1.290 30 C CA 0.346 59.195 59.018 -0.282 0.000 2.054 30 C CB -1.108 26.261 27.740 -0.617 0.000 2.732 30 C HN 0.924 nan 8.230 nan 0.000 0.650 31 I N -1.143 119.341 120.570 -0.145 0.000 4.665 31 I HA 0.388 4.555 4.170 -0.005 0.000 0.360 31 I C 1.006 177.036 176.117 -0.144 0.000 1.259 31 I CA 0.485 61.680 61.300 -0.175 0.000 1.301 31 I CB -0.473 37.243 38.000 -0.473 0.000 1.746 31 I HN 0.860 nan 8.210 nan 0.000 0.598 32 G N 2.174 110.930 108.800 -0.072 0.000 2.182 32 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.248 32 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.248 32 G C 0.507 175.333 174.900 -0.122 0.000 1.042 32 G CA 0.531 45.636 45.100 0.008 0.000 0.775 32 G HN 0.886 nan 8.290 nan 0.000 0.501 33 A N -1.362 121.247 122.820 -0.353 0.000 1.971 33 A HA 0.743 5.060 4.320 -0.005 0.000 0.200 33 A C 2.589 180.019 177.584 -0.256 0.000 1.658 33 A CA 1.851 53.640 52.037 -0.414 0.000 0.962 33 A CB -0.435 18.038 19.000 -0.878 0.000 1.053 33 A HN 2.467 nan 8.150 nan 0.000 0.533 34 G N -0.194 108.450 108.800 -0.259 0.000 2.611 34 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.301 34 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.301 34 G C 0.827 175.607 174.900 -0.199 0.000 1.233 34 G CA 0.860 45.827 45.100 -0.221 0.000 0.993 34 G HN 1.058 nan 8.290 nan 0.000 0.553 35 S N 0.684 116.267 115.700 -0.196 0.000 2.559 35 S HA 0.255 4.722 4.470 -0.005 0.000 0.226 35 S C 1.086 175.609 174.600 -0.128 0.000 1.000 35 S CA 0.913 59.021 58.200 -0.152 0.000 0.948 35 S CB 0.422 63.519 63.200 -0.171 0.000 0.870 35 S HN 0.525 nan 8.310 nan 0.000 0.497 36 D N 1.927 122.240 120.400 -0.145 0.000 2.271 36 D HA 0.074 4.711 4.640 -0.005 0.000 0.206 36 D C 0.490 176.749 176.300 -0.068 0.000 0.967 36 D CA 0.806 54.739 54.000 -0.110 0.000 0.867 36 D CB 0.264 40.994 40.800 -0.116 0.000 0.960 36 D HN 0.126 nan 8.370 nan 0.000 0.509 37 K N 1.394 121.745 120.400 -0.082 0.000 2.679 37 K HA 0.191 4.508 4.320 -0.005 0.000 0.188 37 K C -2.107 174.421 176.600 -0.121 0.000 1.055 37 K CA -1.347 54.907 56.287 -0.055 0.000 1.006 37 K CB 2.245 34.772 32.500 0.046 0.000 1.317 37 K HN -0.006 nan 8.250 nan 0.000 0.584 38 P HA -0.190 nan 4.420 nan 0.000 0.216 38 P C 1.352 178.489 177.300 -0.270 0.000 1.150 38 P CA 1.272 64.271 63.100 -0.168 0.000 0.837 38 P CB 0.352 31.979 31.700 -0.122 0.000 0.786 39 G N -0.319 108.163 108.800 -0.530 0.000 2.414 39 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.215 39 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.215 39 G C 1.559 176.119 174.900 -0.567 0.000 1.188 39 G CA 0.280 44.683 45.100 -1.162 0.000 0.783 39 G HN 0.272 nan 8.290 nan 0.000 0.537 40 F N 0.932 120.601 119.950 -0.469 0.000 2.095 40 F HA -0.188 4.337 4.527 -0.004 0.000 0.298 40 F C 2.866 178.617 175.800 -0.083 0.000 1.104 40 F CA 1.746 59.663 58.000 -0.138 0.000 1.232 40 F CB 0.093 39.026 39.000 -0.111 0.000 0.987 40 F HN 0.264 nan 8.300 nan 0.000 0.475 41 Q N 1.198 120.937 119.800 -0.101 0.000 2.020 41 Q HA -0.219 4.118 4.340 -0.005 0.000 0.202 41 Q C 2.312 178.281 176.000 -0.052 0.000 0.982 41 Q CA 2.970 58.666 55.803 -0.179 0.000 0.838 41 Q CB -0.463 28.154 28.738 -0.201 0.000 0.899 41 Q HN 0.501 nan 8.270 nan 0.000 0.423 42 S N -0.163 115.506 115.700 -0.052 0.000 2.368 42 S HA -0.096 4.372 4.470 -0.005 0.000 0.225 42 S C 2.124 176.756 174.600 0.054 0.000 1.030 42 S CA 1.015 59.204 58.200 -0.018 0.000 0.999 42 S CB -0.876 62.304 63.200 -0.033 0.000 0.844 42 S HN 0.491 nan 8.310 nan 0.000 0.459 43 A N 2.082 124.972 122.820 0.118 0.000 1.858 43 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 43 A C 2.138 179.810 177.584 0.148 0.000 1.190 43 A CA 1.948 54.089 52.037 0.173 0.000 0.617 43 A CB -1.452 17.711 19.000 0.272 0.000 0.827 43 A HN 0.707 nan 8.150 nan 0.000 0.443 44 H N -0.263 118.892 119.070 0.141 0.000 2.352 44 H HA -0.082 4.471 4.556 -0.005 0.000 0.299 44 H C 2.208 177.547 175.328 0.018 0.000 1.097 44 H CA 2.063 58.183 56.048 0.119 0.000 1.311 44 H CB 0.084 29.981 29.762 0.225 0.000 1.377 44 H HN 0.283 nan 8.280 nan 0.000 0.504 45 R N -0.098 120.363 120.500 -0.065 0.000 2.075 45 R HA -0.030 4.307 4.340 -0.005 0.000 0.226 45 R C 2.623 178.852 176.300 -0.118 0.000 1.114 45 R CA 1.167 57.179 56.100 -0.146 0.000 0.972 45 R CB -0.908 29.339 30.300 -0.088 0.000 0.869 45 R HN 0.552 nan 8.270 nan 0.000 0.437 46 S N 1.399 117.072 115.700 -0.046 0.000 2.402 46 S HA -0.114 4.353 4.470 -0.005 0.000 0.229 46 S C 2.257 176.752 174.600 -0.174 0.000 1.021 46 S CA 1.279 59.468 58.200 -0.018 0.000 0.974 46 S CB -0.937 62.344 63.200 0.135 0.000 0.800 46 S HN 0.206 nan 8.310 nan 0.000 0.484 47 V N 0.340 120.164 119.914 -0.150 0.000 2.490 47 V HA -0.063 4.054 4.120 -0.005 0.000 0.250 47 V C 2.174 178.171 176.094 -0.162 0.000 1.061 47 V CA 1.679 63.887 62.300 -0.153 0.000 1.064 47 V CB -0.976 30.760 31.823 -0.145 0.000 0.670 47 V HN 0.413 nan 8.190 nan 0.000 0.461 48 K N 1.209 121.512 120.400 -0.161 0.000 2.155 48 K HA 0.186 4.503 4.320 -0.005 0.000 0.203 48 K C 2.432 179.049 176.600 0.027 0.000 1.052 48 K CA 1.224 57.489 56.287 -0.037 0.000 0.948 48 K CB -0.398 31.966 32.500 -0.226 0.000 0.728 48 K HN 0.566 nan 8.250 nan 0.000 0.448 49 A N 1.902 124.682 122.820 -0.068 0.000 1.898 49 A HA -0.219 4.098 4.320 -0.005 0.000 0.216 49 A C 2.093 179.601 177.584 -0.127 0.000 1.181 49 A CA 1.575 53.611 52.037 -0.002 0.000 0.620 49 A CB -0.405 18.648 19.000 0.088 0.000 0.819 49 A HN 0.392 nan 8.150 nan 0.000 0.442 50 E N -0.417 119.518 120.200 -0.441 0.000 2.150 50 E HA -0.097 4.250 4.350 -0.005 0.000 0.193 50 E C 1.788 178.018 176.600 -0.616 0.000 0.985 50 E CA 0.882 56.955 56.400 -0.545 0.000 0.814 50 E CB -0.368 28.902 29.700 -0.716 0.000 0.752 50 E HN 0.509 nan 8.360 nan 0.000 0.466 51 G N -0.568 107.677 108.800 -0.925 0.000 2.848 51 G HA2 0.069 4.026 3.960 -0.005 0.000 0.208 51 G HA3 0.069 4.026 3.960 -0.005 0.000 0.208 51 G C 1.044 175.561 174.900 -0.638 0.000 1.152 51 G CA 0.401 44.667 45.100 -1.390 0.000 0.789 51 G HN 0.517 nan 8.290 nan 0.000 0.531 52 G N -1.764 106.827 108.800 -0.348 0.000 2.179 52 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.220 52 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.220 52 G C 0.189 174.981 174.900 -0.179 0.000 0.990 52 G CA -0.314 44.648 45.100 -0.229 0.000 0.646 52 G HN 0.285 nan 8.290 nan 0.000 0.517 53 W N 0.783 122.030 121.300 -0.088 0.000 2.264 53 W HA 0.520 5.177 4.660 -0.005 0.000 0.331 53 W C 1.478 178.033 176.519 0.060 0.000 1.364 53 W CA 0.318 57.673 57.345 0.016 0.000 1.253 53 W CB 0.730 30.175 29.460 -0.025 0.000 1.215 53 W HN 0.322 nan 8.180 nan 0.000 0.561 54 A N 3.385 126.394 122.820 0.315 0.000 1.930 54 A HA 0.304 4.621 4.320 -0.005 0.000 0.217 54 A C 0.956 178.663 177.584 0.206 0.000 1.175 54 A CA 1.548 53.731 52.037 0.244 0.000 0.627 54 A CB -0.396 18.756 19.000 0.253 0.000 0.815 54 A HN 0.665 nan 8.150 nan 0.000 0.443 55 A N -0.806 122.110 122.820 0.160 0.000 2.486 55 A HA 0.626 4.943 4.320 -0.005 0.000 0.300 55 A C -1.291 176.191 177.584 -0.169 0.000 1.048 55 A CA -0.462 51.563 52.037 -0.020 0.000 0.696 55 A CB 1.084 20.025 19.000 -0.099 0.000 1.278 55 A HN 0.161 nan 8.150 nan 0.000 0.405 56 L N 2.775 123.927 121.223 -0.119 0.000 2.356 56 L HA 0.506 4.843 4.340 -0.005 0.000 0.277 56 L C -0.499 176.303 176.870 -0.114 0.000 0.996 56 L CA -0.426 54.323 54.840 -0.151 0.000 0.822 56 L CB 1.437 43.433 42.059 -0.104 0.000 1.256 56 L HN 0.743 nan 8.230 nan 0.000 0.413 57 N N 0.836 119.439 118.700 -0.162 0.000 2.384 57 N HA 0.491 5.229 4.740 -0.005 0.000 0.301 57 N C 0.075 175.484 175.510 -0.169 0.000 1.133 57 N CA -0.318 52.672 53.050 -0.099 0.000 0.853 57 N CB 2.652 41.077 38.487 -0.105 0.000 1.241 57 N HN 0.622 nan 8.380 nan 0.000 0.502 58 T N -1.866 112.609 114.554 -0.131 0.000 2.732 58 T HA 0.130 4.477 4.350 -0.005 0.000 0.287 58 T C 0.647 175.177 174.700 -0.284 0.000 0.993 58 T CA -0.600 61.387 62.100 -0.188 0.000 0.966 58 T CB 0.677 69.460 68.868 -0.142 0.000 1.047 58 T HN 0.483 nan 8.240 nan 0.000 0.527 59 E N 0.544 120.574 120.200 -0.282 0.000 2.385 59 E HA 0.114 4.461 4.350 -0.005 0.000 0.254 59 E C -0.114 176.386 176.600 -0.168 0.000 1.228 59 E CA -0.952 55.292 56.400 -0.260 0.000 0.956 59 E CB 0.069 29.655 29.700 -0.190 0.000 1.116 59 E HN 0.865 nan 8.360 nan 0.000 0.507 60 Y N -1.536 118.472 120.300 -0.488 0.000 2.881 60 Y HA 0.085 4.632 4.550 -0.005 0.000 0.335 60 Y C -0.088 175.677 175.900 -0.226 0.000 1.263 60 Y CA -1.161 56.681 58.100 -0.429 0.000 1.572 60 Y CB 0.193 38.273 38.460 -0.633 0.000 1.237 60 Y HN 0.314 nan 8.280 nan 0.000 0.568 61 C N 6.256 125.525 119.300 -0.051 0.000 2.293 61 C HA 0.368 4.825 4.460 -0.005 0.000 0.323 61 C C 0.443 175.510 174.990 0.128 0.000 1.240 61 C CA -0.563 58.414 59.018 -0.068 0.000 1.497 61 C CB -0.361 27.309 27.740 -0.117 0.000 2.171 61 C HN 0.995 nan 8.230 nan 0.000 0.465 62 S N 4.493 120.295 115.700 0.170 0.000 2.544 62 S HA 0.093 4.560 4.470 -0.005 0.000 0.290 62 S C 1.258 175.977 174.600 0.199 0.000 1.276 62 S CA -0.113 58.249 58.200 0.270 0.000 1.075 62 S CB 0.158 63.589 63.200 0.385 0.000 0.849 62 S HN 0.800 nan 8.310 nan 0.000 0.494 63 I N 2.198 122.794 120.570 0.044 0.000 3.419 63 I HA 0.313 4.480 4.170 -0.005 0.000 0.286 63 I C 0.654 176.714 176.117 -0.096 0.000 1.268 63 I CA 0.146 61.443 61.300 -0.006 0.000 1.414 63 I CB -0.085 37.810 38.000 -0.175 0.000 1.074 63 I HN 0.527 nan 8.210 nan 0.000 0.457 64 N N 0.513 119.065 118.700 -0.247 0.000 2.745 64 N HA 0.222 4.959 4.740 -0.005 0.000 0.256 64 N C -2.579 172.334 175.510 -0.996 0.000 1.268 64 N CA -0.925 51.645 53.050 -0.800 0.000 0.887 64 N CB 2.086 39.910 38.487 -1.104 0.000 1.575 64 N HN -0.367 nan 8.380 nan 0.000 0.496 65 P HA -0.141 nan 4.420 nan 0.000 0.220 65 P C 0.632 177.568 177.300 -0.607 0.000 1.144 65 P CA 1.401 63.675 63.100 -1.377 0.000 0.800 65 P CB 0.075 31.044 31.700 -1.218 0.000 0.772 66 E N -1.437 118.462 120.200 -0.502 0.000 2.511 66 E HA 0.015 4.362 4.350 -0.005 0.000 0.196 66 E C 0.430 176.762 176.600 -0.447 0.000 1.066 66 E CA 0.236 56.443 56.400 -0.321 0.000 0.871 66 E CB -0.236 29.382 29.700 -0.137 0.000 0.863 66 E HN -0.039 nan 8.360 nan 0.000 0.520 67 S N 1.097 116.465 115.700 -0.553 0.000 2.062 67 S HA 0.122 4.589 4.470 -0.005 0.000 0.163 67 S C -1.378 173.029 174.600 -0.322 0.000 1.612 67 S CA -0.822 56.909 58.200 -0.782 0.000 1.251 67 S CB 0.338 62.734 63.200 -1.341 0.000 1.174 67 S HN 0.280 nan 8.310 nan 0.000 0.428 68 D N 1.369 121.734 120.400 -0.058 0.000 2.349 68 D HA 0.337 4.974 4.640 -0.005 0.000 0.232 68 D C 0.455 176.905 176.300 0.250 0.000 1.071 68 D CA -0.404 53.713 54.000 0.195 0.000 0.832 68 D CB 1.547 42.448 40.800 0.168 0.000 1.086 68 D HN 0.187 nan 8.370 nan 0.000 0.504 69 D N 2.011 122.619 120.400 0.346 0.000 2.349 69 D HA 0.016 4.653 4.640 -0.005 0.000 0.224 69 D C -0.118 176.267 176.300 0.141 0.000 1.029 69 D CA 0.286 54.472 54.000 0.310 0.000 0.879 69 D CB 0.111 41.099 40.800 0.312 0.000 0.906 69 D HN 0.376 nan 8.370 nan 0.000 0.528 70 T N -0.348 114.271 114.554 0.107 0.000 2.849 70 T HA -0.107 4.241 4.350 -0.005 0.000 0.289 70 T C 1.340 176.122 174.700 0.136 0.000 1.010 70 T CA 0.358 62.505 62.100 0.077 0.000 1.161 70 T CB 0.362 69.274 68.868 0.072 0.000 0.989 70 T HN 0.438 nan 8.240 nan 0.000 0.523 71 H N 1.684 120.725 119.070 -0.049 0.000 2.546 71 H HA 0.177 4.730 4.556 -0.005 0.000 0.277 71 H C 1.005 176.264 175.328 -0.114 0.000 1.004 71 H CA -0.056 55.946 56.048 -0.077 0.000 1.231 71 H CB 0.275 29.980 29.762 -0.096 0.000 1.382 71 H HN 0.342 nan 8.280 nan 0.000 0.580 72 R N 0.630 120.871 120.500 -0.432 0.000 2.615 72 R HA 0.288 4.625 4.340 -0.005 0.000 0.270 72 R C -0.988 175.207 176.300 -0.174 0.000 1.081 72 R CA -0.920 54.876 56.100 -0.507 0.000 1.154 72 R CB 0.928 30.819 30.300 -0.682 0.000 1.063 72 R HN 0.170 nan 8.270 nan 0.000 0.519 73 L N 1.307 122.477 121.223 -0.088 0.000 2.287 73 L HA 0.330 4.668 4.340 -0.005 0.000 0.287 73 L C -0.558 176.368 176.870 0.093 0.000 1.022 73 L CA 0.240 55.080 54.840 -0.001 0.000 0.814 73 L CB 1.395 43.441 42.059 -0.022 0.000 1.217 73 L HN 0.762 nan 8.230 nan 0.000 0.420 74 S N 3.904 119.497 115.700 -0.178 0.000 2.677 74 S HA 0.970 5.438 4.470 -0.005 0.000 0.304 74 S C -0.091 174.271 174.600 -0.395 0.000 1.108 74 S CA -0.387 57.480 58.200 -0.555 0.000 0.944 74 S CB 1.415 63.768 63.200 -1.411 0.000 1.127 74 S HN 0.972 nan 8.310 nan 0.000 0.511 75 A N 0.958 123.540 122.820 -0.397 0.000 2.296 75 A HA 0.759 5.076 4.320 -0.005 0.000 0.264 75 A C 0.151 177.539 177.584 -0.326 0.000 1.097 75 A CA -0.658 51.201 52.037 -0.297 0.000 0.811 75 A CB 0.200 19.063 19.000 -0.229 0.000 1.072 75 A HN 0.852 nan 8.150 nan 0.000 0.495 76 R N -0.779 119.510 120.500 -0.352 0.000 2.651 76 R HA 0.525 4.862 4.340 -0.005 0.000 0.278 76 R C -1.573 174.538 176.300 -0.315 0.000 1.010 76 R CA -0.584 55.213 56.100 -0.505 0.000 0.896 76 R CB 1.813 31.445 30.300 -1.115 0.000 1.211 76 R HN 0.515 nan 8.270 nan 0.000 0.456 77 I N 2.188 122.670 120.570 -0.147 0.000 2.944 77 I HA 0.236 4.404 4.170 -0.005 0.000 0.334 77 I C -0.483 175.736 176.117 0.170 0.000 1.420 77 I CA -0.339 60.967 61.300 0.010 0.000 0.856 77 I CB 0.327 38.342 38.000 0.025 0.000 2.091 77 I HN 0.702 nan 8.210 nan 0.000 0.571 78 W N 1.206 122.485 121.300 -0.034 0.000 2.494 78 W HA 0.164 4.821 4.660 -0.005 0.000 0.286 78 W C 0.743 177.248 176.519 -0.022 0.000 1.218 78 W CA 0.459 57.770 57.345 -0.057 0.000 1.313 78 W CB -0.701 28.718 29.460 -0.068 0.000 1.105 78 W HN 0.441 nan 8.180 nan 0.000 0.561 79 D N -2.714 117.829 120.400 0.239 0.000 2.895 79 D HA 0.129 4.766 4.640 -0.005 0.000 0.320 79 D C 0.522 176.875 176.300 0.089 0.000 1.249 79 D CA -0.474 53.616 54.000 0.151 0.000 0.997 79 D CB 0.561 41.462 40.800 0.168 0.000 1.430 79 D HN -0.245 nan 8.370 nan 0.000 0.558 80 E N -0.395 119.835 120.200 0.049 0.000 2.150 80 E HA 0.101 4.448 4.350 -0.005 0.000 0.193 80 E C 2.033 178.599 176.600 -0.056 0.000 0.985 80 E CA 1.371 57.773 56.400 0.004 0.000 0.814 80 E CB -0.486 29.210 29.700 -0.007 0.000 0.752 80 E HN 0.553 nan 8.360 nan 0.000 0.466 81 G N 1.284 110.014 108.800 -0.118 0.000 2.418 81 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.217 81 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.217 81 G C 1.132 175.923 174.900 -0.181 0.000 1.158 81 G CA 1.057 45.916 45.100 -0.402 0.000 0.771 81 G HN 0.139 nan 8.290 nan 0.000 0.545 82 D N 0.218 120.631 120.400 0.022 0.000 2.117 82 D HA -0.076 4.561 4.640 -0.005 0.000 0.198 82 D C 2.783 179.093 176.300 0.018 0.000 0.982 82 D CA 0.636 54.656 54.000 0.033 0.000 0.828 82 D CB -0.407 40.395 40.800 0.003 0.000 0.967 82 D HN 0.191 nan 8.370 nan 0.000 0.464 83 V N 1.320 121.249 119.914 0.024 0.000 2.332 83 V HA -0.244 3.874 4.120 -0.005 0.000 0.248 83 V C 2.602 178.693 176.094 -0.005 0.000 1.055 83 V CA 1.671 63.993 62.300 0.036 0.000 1.038 83 V CB -0.454 31.391 31.823 0.038 0.000 0.651 83 V HN 0.169 nan 8.190 nan 0.000 0.450 84 R N 0.385 120.862 120.500 -0.038 0.000 2.070 84 R HA -0.206 4.132 4.340 -0.005 0.000 0.233 84 R C 2.190 178.457 176.300 -0.055 0.000 1.137 84 R CA 2.301 58.367 56.100 -0.057 0.000 0.945 84 R CB -0.396 29.850 30.300 -0.089 0.000 0.845 84 R HN 0.496 nan 8.270 nan 0.000 0.430 85 N N 0.647 119.317 118.700 -0.051 0.000 2.149 85 N HA -0.135 4.602 4.740 -0.005 0.000 0.188 85 N C 1.742 177.224 175.510 -0.047 0.000 1.019 85 N CA 1.200 54.225 53.050 -0.042 0.000 0.857 85 N CB -0.171 38.308 38.487 -0.013 0.000 0.997 85 N HN 0.275 nan 8.380 nan 0.000 0.426 86 L N 0.233 121.444 121.223 -0.020 0.000 2.313 86 L HA 0.015 4.352 4.340 -0.005 0.000 0.214 86 L C 2.193 178.990 176.870 -0.120 0.000 1.119 86 L CA 0.583 55.420 54.840 -0.004 0.000 0.809 86 L CB -0.148 42.007 42.059 0.161 0.000 0.933 86 L HN 0.148 nan 8.230 nan 0.000 0.449 87 K N 0.671 121.001 120.400 -0.117 0.000 2.148 87 K HA -0.156 4.161 4.320 -0.005 0.000 0.204 87 K C 2.145 178.652 176.600 -0.154 0.000 1.050 87 K CA 1.089 57.277 56.287 -0.166 0.000 0.942 87 K CB -0.008 32.434 32.500 -0.096 0.000 0.724 87 K HN 0.257 nan 8.250 nan 0.000 0.446 88 A N 1.538 124.293 122.820 -0.108 0.000 1.948 88 A HA -0.235 4.082 4.320 -0.005 0.000 0.220 88 A C 2.119 179.639 177.584 -0.107 0.000 1.177 88 A CA 1.773 53.758 52.037 -0.087 0.000 0.636 88 A CB -0.560 18.396 19.000 -0.074 0.000 0.815 88 A HN 0.439 nan 8.150 nan 0.000 0.449 89 M N 0.468 119.983 119.600 -0.142 0.000 2.123 89 M HA -0.123 4.354 4.480 -0.005 0.000 0.263 89 M C 2.334 178.486 176.300 -0.246 0.000 1.069 89 M CA 2.585 57.793 55.300 -0.153 0.000 1.133 89 M CB -1.136 31.387 32.600 -0.127 0.000 1.356 89 M HN 0.633 nan 8.290 nan 0.000 0.415 90 T N -1.500 112.812 114.554 -0.403 0.000 2.746 90 T HA -0.146 4.201 4.350 -0.005 0.000 0.267 90 T C 1.457 175.811 174.700 -0.576 0.000 1.039 90 T CA 1.640 63.365 62.100 -0.625 0.000 1.142 90 T CB -0.658 67.761 68.868 -0.748 0.000 0.866 90 T HN 0.277 nan 8.240 nan 0.000 0.444 91 D N 1.248 121.493 120.400 -0.258 0.000 2.092 91 D HA -0.071 4.566 4.640 -0.005 0.000 0.193 91 D C 2.238 178.495 176.300 -0.071 0.000 0.994 91 D CA 1.419 55.367 54.000 -0.086 0.000 0.828 91 D CB -0.485 40.287 40.800 -0.045 0.000 0.963 91 D HN 0.436 nan 8.370 nan 0.000 0.450 92 E N 0.174 120.336 120.200 -0.063 0.000 2.110 92 E HA -0.101 4.246 4.350 -0.005 0.000 0.193 92 E C 2.067 178.719 176.600 0.086 0.000 0.988 92 E CA 0.362 56.778 56.400 0.026 0.000 0.804 92 E CB -0.111 29.629 29.700 0.067 0.000 0.745 92 E HN 0.037 nan 8.360 nan 0.000 0.458 93 V N -0.077 119.821 119.914 -0.028 0.000 2.358 93 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 93 V C 1.762 177.899 176.094 0.070 0.000 1.047 93 V CA 2.182 64.491 62.300 0.015 0.000 1.035 93 V CB -0.566 31.183 31.823 -0.123 0.000 0.658 93 V HN 0.429 nan 8.190 nan 0.000 0.452 94 H N -0.418 118.663 119.070 0.018 0.000 2.421 94 H HA -0.146 4.408 4.556 -0.004 0.000 0.298 94 H C 2.378 177.684 175.328 -0.038 0.000 1.087 94 H CA 1.276 57.321 56.048 -0.004 0.000 1.330 94 H CB 0.066 29.808 29.762 -0.034 0.000 1.388 94 H HN 0.211 nan 8.280 nan 0.000 0.526 95 K N 0.853 121.261 120.400 0.014 0.000 2.160 95 K HA -0.185 4.132 4.320 -0.005 0.000 0.206 95 K C 0.395 176.772 176.600 -0.371 0.000 1.047 95 K CA 1.398 57.553 56.287 -0.219 0.000 0.930 95 K CB -0.016 32.264 32.500 -0.366 0.000 0.720 95 K HN 0.430 nan 8.250 nan 0.000 0.450 96 Y N -0.353 119.983 120.300 0.061 0.000 2.571 96 Y HA 0.219 4.766 4.550 -0.004 0.000 0.275 96 Y C 1.126 177.061 175.900 0.058 0.000 1.179 96 Y CA 0.246 58.378 58.100 0.052 0.000 1.242 96 Y CB 0.582 39.066 38.460 0.040 0.000 1.126 96 Y HN 0.242 nan 8.280 nan 0.000 0.524 97 G N 0.327 109.213 108.800 0.142 0.000 2.176 97 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.252 97 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.252 97 G C 0.156 175.147 174.900 0.151 0.000 1.024 97 G CA 0.158 45.334 45.100 0.126 0.000 0.755 97 G HN 0.659 nan 8.290 nan 0.000 0.507 98 A N -0.865 122.064 122.820 0.182 0.000 2.322 98 A HA 0.925 5.242 4.320 -0.005 0.000 0.327 98 A C 0.280 177.987 177.584 0.205 0.000 1.134 98 A CA -0.785 51.356 52.037 0.173 0.000 0.831 98 A CB 1.154 20.247 19.000 0.154 0.000 1.288 98 A HN 0.720 nan 8.150 nan 0.000 0.472 99 L N 0.310 121.640 121.223 0.177 0.000 2.399 99 L HA 0.678 5.016 4.340 -0.005 0.000 0.265 99 L C 0.490 177.439 176.870 0.131 0.000 1.089 99 L CA -0.526 54.433 54.840 0.199 0.000 0.802 99 L CB 1.539 43.707 42.059 0.181 0.000 1.180 99 L HN 0.789 nan 8.230 nan 0.000 0.454 100 A N 0.656 123.564 122.820 0.147 0.000 2.365 100 A HA 0.864 5.181 4.320 -0.005 0.000 0.318 100 A C -0.278 177.512 177.584 0.343 0.000 1.091 100 A CA -0.288 51.824 52.037 0.125 0.000 0.763 100 A CB 1.679 20.613 19.000 -0.110 0.000 1.248 100 A HN 0.766 nan 8.150 nan 0.000 0.442 101 G N -0.797 108.222 108.800 0.365 0.000 2.605 101 G HA2 0.642 4.599 3.960 -0.005 0.000 0.296 101 G HA3 0.642 4.599 3.960 -0.005 0.000 0.296 101 G C -1.610 173.324 174.900 0.057 0.000 1.304 101 G CA -0.523 44.765 45.100 0.313 0.000 0.941 101 G HN 1.494 nan 8.290 nan 0.000 0.475 102 V N -0.350 119.421 119.914 -0.239 0.000 2.789 102 V HA 0.680 4.797 4.120 -0.005 0.000 0.311 102 V C -0.974 175.048 176.094 -0.120 0.000 1.073 102 V CA -0.861 61.123 62.300 -0.526 0.000 0.921 102 V CB 2.000 33.081 31.823 -1.236 0.000 1.009 102 V HN 0.810 nan 8.190 nan 0.000 0.426 103 E N 5.709 125.812 120.200 -0.162 0.000 2.070 103 E HA 0.393 4.740 4.350 -0.005 0.000 0.261 103 E C -0.898 175.741 176.600 0.065 0.000 0.926 103 E CA -0.549 55.788 56.400 -0.105 0.000 0.760 103 E CB 0.883 30.311 29.700 -0.454 0.000 1.133 103 E HN 0.693 nan 8.360 nan 0.000 0.420 104 L N 4.859 126.210 121.223 0.212 0.000 2.534 104 L HA 0.122 4.459 4.340 -0.005 0.000 0.271 104 L C -0.291 176.858 176.870 0.465 0.000 1.178 104 L CA 0.128 55.133 54.840 0.276 0.000 0.907 104 L CB 0.035 42.286 42.059 0.319 0.000 1.164 104 L HN 0.544 nan 8.230 nan 0.000 0.482 105 W N 6.023 127.405 121.300 0.137 0.000 2.702 105 W HA 0.460 5.117 4.660 -0.004 0.000 0.331 105 W C -1.652 174.871 176.519 0.006 0.000 1.049 105 W CA -1.000 56.442 57.345 0.162 0.000 1.230 105 W CB 1.077 30.647 29.460 0.183 0.000 1.408 105 W HN 0.263 nan 8.180 nan 0.000 0.492 106 Y N 4.956 124.790 120.300 -0.777 0.000 2.354 106 Y HA 0.495 5.042 4.550 -0.004 0.000 0.330 106 Y C 0.636 175.939 175.900 -0.996 0.000 1.011 106 Y CA -0.212 57.350 58.100 -0.895 0.000 1.099 106 Y CB 2.220 40.448 38.460 -0.387 0.000 1.179 106 Y HN 0.628 nan 8.280 nan 0.000 0.442 107 G N 2.587 110.507 108.800 -1.466 0.000 2.838 107 G HA2 0.400 4.357 3.960 -0.005 0.000 0.210 107 G HA3 0.400 4.357 3.960 -0.005 0.000 0.210 107 G C 0.753 175.638 174.900 -0.025 0.000 1.153 107 G CA 0.413 45.228 45.100 -0.475 0.000 0.778 107 G HN 1.426 nan 8.290 nan 0.000 0.539 108 G N -0.095 108.597 108.800 -0.181 0.000 2.539 108 G HA2 0.099 4.056 3.960 -0.005 0.000 0.256 108 G HA3 0.099 4.056 3.960 -0.005 0.000 0.256 108 G C 1.261 176.105 174.900 -0.093 0.000 1.233 108 G CA 0.649 45.745 45.100 -0.007 0.000 0.936 108 G HN 1.174 nan 8.290 nan 0.000 0.571 109 A N -1.356 121.364 122.820 -0.167 0.000 2.172 109 A HA 0.138 4.455 4.320 -0.005 0.000 0.216 109 A C 1.813 179.460 177.584 0.106 0.000 1.154 109 A CA 2.073 54.003 52.037 -0.178 0.000 0.701 109 A CB -0.598 18.071 19.000 -0.551 0.000 0.789 109 A HN 0.770 nan 8.150 nan 0.000 0.465 110 H N 0.092 119.332 119.070 0.284 0.000 2.491 110 H HA 0.151 4.704 4.556 -0.004 0.000 0.290 110 H C 1.116 176.712 175.328 0.448 0.000 1.050 110 H CA 0.446 56.771 56.048 0.462 0.000 1.309 110 H CB -0.373 29.775 29.762 0.643 0.000 1.392 110 H HN 0.463 nan 8.280 nan 0.000 0.554 111 A N 2.796 125.851 122.820 0.393 0.000 2.269 111 A HA 0.256 4.573 4.320 -0.005 0.000 0.302 111 A C -1.318 176.360 177.584 0.156 0.000 1.266 111 A CA -1.288 50.934 52.037 0.308 0.000 0.894 111 A CB 0.762 19.811 19.000 0.082 0.000 1.147 111 A HN 0.048 nan 8.150 nan 0.000 0.537 112 P HA -0.077 nan 4.420 nan 0.000 0.237 112 P C -0.246 177.082 177.300 0.046 0.000 1.178 112 P CA 0.217 63.364 63.100 0.078 0.000 0.766 112 P CB -0.120 31.620 31.700 0.067 0.000 0.876 113 N N -0.860 117.872 118.700 0.053 0.000 2.716 113 N HA -0.183 4.554 4.740 -0.005 0.000 0.250 113 N C 0.799 176.323 175.510 0.024 0.000 1.033 113 N CA 0.704 53.767 53.050 0.022 0.000 0.727 113 N CB -2.033 36.436 38.487 -0.030 0.000 0.950 113 N HN 0.348 nan 8.380 nan 0.000 0.541 114 M N -0.811 118.814 119.600 0.042 0.000 2.374 114 M HA -0.107 4.371 4.480 -0.005 0.000 0.264 114 M C 1.956 178.273 176.300 0.028 0.000 1.067 114 M CA 1.314 56.629 55.300 0.026 0.000 1.103 114 M CB 0.017 32.633 32.600 0.025 0.000 1.402 114 M HN 0.318 nan 8.290 nan 0.000 0.444 115 E N 0.174 120.403 120.200 0.048 0.000 2.079 115 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 115 E C 2.032 178.658 176.600 0.043 0.000 0.961 115 E CA 1.255 57.688 56.400 0.054 0.000 0.823 115 E CB 0.183 29.935 29.700 0.086 0.000 0.789 115 E HN 0.423 nan 8.360 nan 0.000 0.459 116 S N 0.279 116.002 115.700 0.038 0.000 2.387 116 S HA -0.101 4.366 4.470 -0.005 0.000 0.226 116 S C 1.070 175.646 174.600 -0.040 0.000 1.026 116 S CA 0.939 59.126 58.200 -0.022 0.000 0.972 116 S CB -0.237 62.899 63.200 -0.106 0.000 0.814 116 S HN 0.379 nan 8.310 nan 0.000 0.477 117 R N 0.116 120.598 120.500 -0.030 0.000 3.963 117 R HA -0.127 4.210 4.340 -0.005 0.000 0.394 117 R C 0.384 176.656 176.300 -0.047 0.000 1.131 117 R CA 0.423 56.504 56.100 -0.031 0.000 1.059 117 R CB -2.784 27.502 30.300 -0.024 0.000 1.614 117 R HN 0.641 nan 8.270 nan 0.000 0.546 118 A N 0.797 123.575 122.820 -0.071 0.000 2.296 118 A HA 0.501 4.818 4.320 -0.005 0.000 0.264 118 A C 0.504 178.049 177.584 -0.065 0.000 1.097 118 A CA 0.193 52.181 52.037 -0.082 0.000 0.811 118 A CB 0.471 19.391 19.000 -0.133 0.000 1.072 118 A HN 0.135 nan 8.150 nan 0.000 0.495 119 T N 3.291 117.815 114.554 -0.051 0.000 2.749 119 T HA 0.533 4.880 4.350 -0.005 0.000 0.287 119 T C -2.444 172.238 174.700 -0.029 0.000 0.970 119 T CA -0.770 61.307 62.100 -0.038 0.000 0.980 119 T CB 1.059 69.910 68.868 -0.027 0.000 0.924 119 T HN 0.581 nan 8.240 nan 0.000 0.456 120 P HA 0.401 nan 4.420 nan 0.000 0.276 120 P C -0.620 176.695 177.300 0.025 0.000 1.244 120 P CA -0.745 62.336 63.100 -0.032 0.000 0.801 120 P CB 1.252 32.884 31.700 -0.112 0.000 1.006 121 R N 0.022 120.609 120.500 0.145 0.000 2.740 121 R HA 0.791 5.128 4.340 -0.005 0.000 0.282 121 R C 0.094 176.428 176.300 0.056 0.000 0.969 121 R CA -0.701 55.440 56.100 0.069 0.000 0.918 121 R CB 2.319 32.654 30.300 0.058 0.000 1.175 121 R HN 0.700 nan 8.270 nan 0.000 0.464 122 G N 0.603 109.375 108.800 -0.046 0.000 2.727 122 G HA2 0.360 4.317 3.960 -0.005 0.000 0.289 122 G HA3 0.360 4.317 3.960 -0.005 0.000 0.289 122 G C -2.346 172.392 174.900 -0.268 0.000 1.418 122 G CA -0.995 44.037 45.100 -0.113 0.000 0.818 122 G HN 0.290 nan 8.290 nan 0.000 0.486 123 P HA 0.017 nan 4.420 nan 0.000 0.217 123 P C 0.558 177.692 177.300 -0.277 0.000 1.150 123 P CA 0.985 63.592 63.100 -0.822 0.000 0.832 123 P CB 0.363 31.261 31.700 -1.337 0.000 0.787 124 S N -1.841 113.789 115.700 -0.117 0.000 2.651 124 S HA 0.314 4.781 4.470 -0.005 0.000 0.279 124 S C -0.927 173.729 174.600 0.093 0.000 1.148 124 S CA -0.716 57.483 58.200 -0.003 0.000 0.837 124 S CB 1.891 65.095 63.200 0.007 0.000 1.138 124 S HN -0.017 nan 8.310 nan 0.000 0.478 125 Q N 0.861 120.701 119.800 0.067 0.000 2.288 125 Q HA 0.535 4.872 4.340 -0.005 0.000 0.258 125 Q C -1.608 174.477 176.000 0.142 0.000 0.957 125 Q CA -0.258 55.573 55.803 0.047 0.000 0.919 125 Q CB 0.347 29.106 28.738 0.035 0.000 1.185 125 Q HN 0.710 nan 8.270 nan 0.000 0.408 126 Y N 0.486 120.792 120.300 0.011 0.000 2.656 126 Y HA 0.752 5.299 4.550 -0.005 0.000 0.334 126 Y C -1.800 174.002 175.900 -0.163 0.000 1.179 126 Y CA -1.346 56.723 58.100 -0.051 0.000 1.050 126 Y CB 0.706 39.117 38.460 -0.082 0.000 1.308 126 Y HN 0.562 nan 8.280 nan 0.000 0.456 127 A N 1.739 124.399 122.820 -0.266 0.000 2.276 127 A HA 0.564 4.881 4.320 -0.005 0.000 0.316 127 A C -0.003 177.549 177.584 -0.054 0.000 1.229 127 A CA -0.426 51.206 52.037 -0.675 0.000 0.851 127 A CB 0.538 18.953 19.000 -0.976 0.000 1.165 127 A HN 0.879 nan 8.150 nan 0.000 0.513 128 S N 1.247 116.966 115.700 0.031 0.000 2.546 128 S HA 0.016 4.483 4.470 -0.005 0.000 0.290 128 S C 1.463 176.237 174.600 0.289 0.000 1.290 128 S CA 0.321 58.757 58.200 0.394 0.000 1.069 128 S CB 0.342 63.825 63.200 0.473 0.000 0.846 128 S HN 0.760 nan 8.310 nan 0.000 0.495 129 E N 5.349 125.772 120.200 0.372 0.000 2.347 129 E HA -0.148 4.199 4.350 -0.005 0.000 0.196 129 E C 1.351 178.126 176.600 0.292 0.000 1.008 129 E CA 0.872 57.425 56.400 0.255 0.000 0.852 129 E CB -0.290 29.561 29.700 0.252 0.000 0.783 129 E HN 0.829 nan 8.360 nan 0.000 0.505 130 F N 1.558 121.606 119.950 0.163 0.000 2.222 130 F HA 0.098 4.622 4.527 -0.005 0.000 0.285 130 F C 0.972 176.833 175.800 0.103 0.000 1.068 130 F CA 0.233 58.295 58.000 0.103 0.000 1.265 130 F CB 0.577 39.595 39.000 0.030 0.000 1.087 130 F HN -0.218 nan 8.300 nan 0.000 0.511 131 E N 1.592 121.822 120.200 0.050 0.000 2.136 131 E HA 0.079 4.426 4.350 -0.005 0.000 0.246 131 E C 0.970 177.556 176.600 -0.022 0.000 1.017 131 E CA 0.286 56.630 56.400 -0.093 0.000 0.883 131 E CB 0.752 30.444 29.700 -0.014 0.000 1.199 131 E HN 0.423 nan 8.360 nan 0.000 0.447 132 T N -0.867 113.659 114.554 -0.046 0.000 2.996 132 T HA -0.107 4.241 4.350 -0.005 0.000 0.271 132 T C 1.373 176.027 174.700 -0.076 0.000 1.126 132 T CA 0.807 62.874 62.100 -0.054 0.000 1.103 132 T CB 0.000 68.848 68.868 -0.035 0.000 0.870 132 T HN 0.296 nan 8.240 nan 0.000 0.528 133 L N 0.456 121.654 121.223 -0.042 0.000 2.728 133 L HA 0.363 4.700 4.340 -0.005 0.000 0.238 133 L C 0.918 177.836 176.870 0.080 0.000 1.143 133 L CA -0.326 54.535 54.840 0.035 0.000 0.937 133 L CB 0.485 42.559 42.059 0.025 0.000 1.225 133 L HN 0.175 nan 8.230 nan 0.000 0.507 134 S N -0.187 115.504 115.700 -0.016 0.000 2.422 134 S HA 0.495 4.963 4.470 -0.005 0.000 0.308 134 S C -0.881 173.659 174.600 -0.099 0.000 1.097 134 S CA -0.263 57.944 58.200 0.011 0.000 1.099 134 S CB 0.321 63.528 63.200 0.013 0.000 0.976 134 S HN 0.106 nan 8.310 nan 0.000 0.471 135 Y N 2.281 122.508 120.300 -0.121 0.000 2.549 135 Y HA 0.604 5.151 4.550 -0.005 0.000 0.339 135 Y C 0.689 176.445 175.900 -0.240 0.000 1.053 135 Y CA -0.955 57.023 58.100 -0.202 0.000 1.105 135 Y CB 1.514 39.891 38.460 -0.139 0.000 1.258 135 Y HN 0.860 nan 8.280 nan 0.000 0.478 136 C N 0.354 119.548 119.300 -0.177 0.000 2.719 136 C HA 0.710 5.167 4.460 -0.005 0.000 0.327 136 C C -0.644 174.285 174.990 -0.102 0.000 1.238 136 C CA -1.424 57.487 59.018 -0.178 0.000 1.727 136 C CB 1.396 28.951 27.740 -0.309 0.000 2.256 136 C HN 0.919 nan 8.230 nan 0.000 0.489 137 K N 1.171 121.531 120.400 -0.067 0.000 2.172 137 K HA 0.273 4.590 4.320 -0.005 0.000 0.276 137 K C -0.019 176.554 176.600 -0.045 0.000 1.013 137 K CA 0.127 56.387 56.287 -0.044 0.000 0.913 137 K CB 0.821 33.304 32.500 -0.030 0.000 1.055 137 K HN 0.942 nan 8.250 nan 0.000 0.461 138 E N 4.635 124.815 120.200 -0.033 0.000 2.344 138 E HA 0.015 4.362 4.350 -0.005 0.000 0.270 138 E C -0.581 176.003 176.600 -0.026 0.000 1.021 138 E CA -0.189 56.193 56.400 -0.031 0.000 0.887 138 E CB 0.624 30.315 29.700 -0.015 0.000 0.997 138 E HN 0.485 nan 8.360 nan 0.000 0.429 139 M N 4.248 123.830 119.600 -0.030 0.000 2.217 139 M HA 0.088 4.565 4.480 -0.005 0.000 0.354 139 M C -0.143 176.153 176.300 -0.007 0.000 1.225 139 M CA -0.238 55.051 55.300 -0.018 0.000 1.137 139 M CB 0.619 33.218 32.600 -0.001 0.000 1.576 139 M HN 0.535 nan 8.290 nan 0.000 0.461 140 D N 1.985 122.377 120.400 -0.014 0.000 2.549 140 D HA 0.281 4.918 4.640 -0.005 0.000 0.270 140 D C 0.714 177.004 176.300 -0.016 0.000 1.181 140 D CA -0.664 53.335 54.000 -0.001 0.000 1.070 140 D CB 0.578 41.378 40.800 -0.000 0.000 1.154 140 D HN 0.530 nan 8.370 nan 0.000 0.602 141 L N -0.342 120.884 121.223 0.005 0.000 2.131 141 L HA -0.165 4.173 4.340 -0.005 0.000 0.210 141 L C 2.315 179.168 176.870 -0.029 0.000 1.092 141 L CA 1.700 56.542 54.840 0.003 0.000 0.759 141 L CB -0.725 41.367 42.059 0.054 0.000 0.903 141 L HN 0.532 nan 8.230 nan 0.000 0.435 142 S N -1.505 114.177 115.700 -0.031 0.000 2.406 142 S HA -0.139 4.328 4.470 -0.005 0.000 0.228 142 S C 1.531 176.080 174.600 -0.085 0.000 1.020 142 S CA 0.754 58.923 58.200 -0.051 0.000 0.965 142 S CB -0.244 62.932 63.200 -0.040 0.000 0.798 142 S HN 0.341 nan 8.310 nan 0.000 0.488 143 D N 2.115 122.468 120.400 -0.078 0.000 2.097 143 D HA -0.016 4.622 4.640 -0.005 0.000 0.195 143 D C 1.947 178.167 176.300 -0.133 0.000 0.989 143 D CA 1.253 55.192 54.000 -0.101 0.000 0.827 143 D CB -0.401 40.359 40.800 -0.065 0.000 0.966 143 D HN 0.429 nan 8.370 nan 0.000 0.456 144 I N 1.207 121.714 120.570 -0.105 0.000 2.208 144 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 144 I C 2.490 178.539 176.117 -0.114 0.000 1.097 144 I CA 1.084 62.331 61.300 -0.089 0.000 1.363 144 I CB -0.208 37.658 38.000 -0.224 0.000 1.051 144 I HN -0.068 nan 8.210 nan 0.000 0.413 145 A N -0.020 122.723 122.820 -0.128 0.000 1.873 145 A HA -0.282 4.036 4.320 -0.005 0.000 0.215 145 A C 2.310 179.774 177.584 -0.200 0.000 1.186 145 A CA 1.796 53.752 52.037 -0.134 0.000 0.616 145 A CB -0.707 18.236 19.000 -0.094 0.000 0.823 145 A HN 0.492 nan 8.150 nan 0.000 0.442 146 Q N -0.345 119.297 119.800 -0.263 0.000 2.084 146 Q HA -0.127 4.210 4.340 -0.005 0.000 0.202 146 Q C 1.934 177.426 176.000 -0.846 0.000 0.978 146 Q CA 1.930 57.453 55.803 -0.467 0.000 0.844 146 Q CB -0.178 28.304 28.738 -0.427 0.000 0.898 146 Q HN 0.407 nan 8.270 nan 0.000 0.426 147 V N 0.881 120.416 119.914 -0.632 0.000 2.427 147 V HA -0.255 3.862 4.120 -0.005 0.000 0.248 147 V C 2.166 178.186 176.094 -0.123 0.000 1.051 147 V CA 1.884 63.859 62.300 -0.540 0.000 1.048 147 V CB -0.499 31.137 31.823 -0.312 0.000 0.666 147 V HN 0.425 nan 8.190 nan 0.000 0.456 148 Q N -0.629 119.113 119.800 -0.098 0.000 2.170 148 Q HA -0.275 4.062 4.340 -0.005 0.000 0.203 148 Q C 2.336 178.351 176.000 0.025 0.000 0.976 148 Q CA 1.591 57.361 55.803 -0.055 0.000 0.858 148 Q CB -0.166 28.418 28.738 -0.256 0.000 0.907 148 Q HN 0.525 nan 8.270 nan 0.000 0.433 149 Q N 0.430 120.182 119.800 -0.079 0.000 2.119 149 Q HA -0.098 4.239 4.340 -0.005 0.000 0.201 149 Q C 1.465 177.552 176.000 0.146 0.000 0.972 149 Q CA 1.484 57.281 55.803 -0.009 0.000 0.847 149 Q CB -0.273 28.418 28.738 -0.079 0.000 0.903 149 Q HN 0.443 nan 8.270 nan 0.000 0.433 150 F N -1.288 118.681 119.950 0.032 0.000 2.095 150 F HA -0.297 4.227 4.527 -0.005 0.000 0.298 150 F C 1.695 177.500 175.800 0.008 0.000 1.104 150 F CA 0.763 58.754 58.000 -0.015 0.000 1.232 150 F CB -0.290 38.657 39.000 -0.087 0.000 0.987 150 F HN 0.154 nan 8.300 nan 0.000 0.475 151 Y N -0.059 120.363 120.300 0.203 0.000 2.181 151 Y HA -0.233 4.314 4.550 -0.005 0.000 0.288 151 Y C 2.393 178.351 175.900 0.096 0.000 1.146 151 Y CA 1.247 59.422 58.100 0.127 0.000 1.164 151 Y CB -0.937 37.561 38.460 0.063 0.000 0.982 151 Y HN -0.202 nan 8.280 nan 0.000 0.515 152 V N 0.054 120.114 119.914 0.242 0.000 2.295 152 V HA -0.292 3.826 4.120 -0.005 0.000 0.246 152 V C 1.818 177.993 176.094 0.135 0.000 1.049 152 V CA 2.122 64.513 62.300 0.153 0.000 1.024 152 V CB -0.564 31.324 31.823 0.109 0.000 0.648 152 V HN 0.383 nan 8.190 nan 0.000 0.447 153 D N 0.422 120.909 120.400 0.143 0.000 2.144 153 D HA -0.111 4.527 4.640 -0.005 0.000 0.199 153 D C 2.226 178.593 176.300 0.112 0.000 0.984 153 D CA 1.635 55.708 54.000 0.121 0.000 0.834 153 D CB -0.305 40.576 40.800 0.134 0.000 0.955 153 D HN 0.450 nan 8.370 nan 0.000 0.465 154 A N 1.224 124.116 122.820 0.121 0.000 1.873 154 A HA -0.030 4.287 4.320 -0.005 0.000 0.215 154 A C 2.352 179.998 177.584 0.104 0.000 1.186 154 A CA 2.185 54.283 52.037 0.101 0.000 0.616 154 A CB -0.767 18.282 19.000 0.082 0.000 0.823 154 A HN 0.228 nan 8.150 nan 0.000 0.442 155 A N -0.128 122.766 122.820 0.124 0.000 1.908 155 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 155 A C 2.110 179.753 177.584 0.099 0.000 1.181 155 A CA 1.995 54.099 52.037 0.112 0.000 0.627 155 A CB -0.453 18.618 19.000 0.119 0.000 0.818 155 A HN 0.564 nan 8.150 nan 0.000 0.445 156 K N -0.832 119.623 120.400 0.092 0.000 2.097 156 K HA -0.067 4.250 4.320 -0.005 0.000 0.205 156 K C 2.310 178.962 176.600 0.088 0.000 1.050 156 K CA 1.280 57.613 56.287 0.078 0.000 0.938 156 K CB -0.160 32.380 32.500 0.066 0.000 0.718 156 K HN 0.367 nan 8.250 nan 0.000 0.442 157 R N 0.330 120.887 120.500 0.095 0.000 2.092 157 R HA -0.038 4.299 4.340 -0.005 0.000 0.231 157 R C 2.375 178.761 176.300 0.144 0.000 1.119 157 R CA 1.280 57.442 56.100 0.103 0.000 0.970 157 R CB -0.103 30.256 30.300 0.098 0.000 0.864 157 R HN 0.089 nan 8.270 nan 0.000 0.440 158 S N 0.512 116.307 115.700 0.159 0.000 2.368 158 S HA -0.163 4.305 4.470 -0.005 0.000 0.225 158 S C 1.824 176.616 174.600 0.321 0.000 1.030 158 S CA 1.133 59.493 58.200 0.266 0.000 0.999 158 S CB -0.201 63.068 63.200 0.115 0.000 0.844 158 S HN 0.345 nan 8.310 nan 0.000 0.459 159 R N 1.156 121.772 120.500 0.192 0.000 2.096 159 R HA -0.135 4.202 4.340 -0.005 0.000 0.235 159 R C 1.235 177.605 176.300 0.117 0.000 1.127 159 R CA 1.752 57.943 56.100 0.151 0.000 0.968 159 R CB -0.299 30.058 30.300 0.096 0.000 0.861 159 R HN 0.249 nan 8.270 nan 0.000 0.440 160 D N 0.296 120.758 120.400 0.103 0.000 2.178 160 D HA -0.106 4.531 4.640 -0.005 0.000 0.201 160 D C 1.497 177.832 176.300 0.058 0.000 0.980 160 D CA 1.406 55.447 54.000 0.068 0.000 0.842 160 D CB -0.137 40.699 40.800 0.060 0.000 0.948 160 D HN 0.390 nan 8.370 nan 0.000 0.472 161 A N -0.315 122.562 122.820 0.096 0.000 2.206 161 A HA 0.358 4.675 4.320 -0.005 0.000 0.211 161 A C 1.767 179.277 177.584 -0.124 0.000 1.158 161 A CA 1.219 53.269 52.037 0.022 0.000 0.761 161 A CB -0.244 18.843 19.000 0.144 0.000 0.801 161 A HN 0.276 nan 8.150 nan 0.000 0.473 162 G N -2.250 106.535 108.800 -0.024 0.000 2.131 162 G HA2 -0.209 3.749 3.960 -0.005 0.000 0.223 162 G HA3 -0.209 3.749 3.960 -0.005 0.000 0.223 162 G C -0.100 174.791 174.900 -0.015 0.000 0.990 162 G CA -0.106 44.990 45.100 -0.007 0.000 0.671 162 G HN 0.270 nan 8.290 nan 0.000 0.521 163 F N 1.247 121.255 119.950 0.098 0.000 2.429 163 F HA 0.383 4.907 4.527 -0.005 0.000 0.348 163 F C 1.434 177.302 175.800 0.114 0.000 1.109 163 F CA -0.011 58.046 58.000 0.095 0.000 1.232 163 F CB 0.820 39.860 39.000 0.067 0.000 1.157 163 F HN 0.025 nan 8.300 nan 0.000 0.564 164 D N 2.324 122.918 120.400 0.324 0.000 2.355 164 D HA 0.154 4.791 4.640 -0.005 0.000 0.206 164 D C 0.352 176.760 176.300 0.180 0.000 1.010 164 D CA 0.993 55.123 54.000 0.217 0.000 0.875 164 D CB 0.855 41.778 40.800 0.205 0.000 0.966 164 D HN 0.247 nan 8.370 nan 0.000 0.512 165 I N 1.413 122.111 120.570 0.213 0.000 2.498 165 I HA 0.238 4.406 4.170 -0.005 0.000 0.290 165 I C -0.809 175.377 176.117 0.114 0.000 1.032 165 I CA -0.832 60.546 61.300 0.130 0.000 1.073 165 I CB 2.959 41.045 38.000 0.144 0.000 1.251 165 I HN -0.391 nan 8.210 nan 0.000 0.426 166 V N 6.315 126.256 119.914 0.045 0.000 2.444 166 V HA 0.384 4.501 4.120 -0.005 0.000 0.294 166 V C -0.934 175.197 176.094 0.062 0.000 1.022 166 V CA -0.665 61.675 62.300 0.068 0.000 0.850 166 V CB 1.538 33.405 31.823 0.074 0.000 0.992 166 V HN 0.435 nan 8.190 nan 0.000 0.426 167 Y N 2.725 123.070 120.300 0.074 0.000 2.387 167 Y HA 0.571 5.118 4.550 -0.004 0.000 0.330 167 Y C 0.235 176.253 175.900 0.197 0.000 1.133 167 Y CA -0.551 57.627 58.100 0.130 0.000 1.152 167 Y CB 2.093 40.627 38.460 0.123 0.000 1.215 167 Y HN 0.357 nan 8.280 nan 0.000 0.466 168 V N 4.717 124.877 119.914 0.410 0.000 2.293 168 V HA 0.087 4.204 4.120 -0.005 0.000 0.275 168 V C -0.714 175.658 176.094 0.462 0.000 1.021 168 V CA -0.906 61.605 62.300 0.352 0.000 0.815 168 V CB 0.229 32.168 31.823 0.194 0.000 1.025 168 V HN 0.697 nan 8.190 nan 0.000 0.448 169 Y N 3.954 124.448 120.300 0.323 0.000 2.637 169 Y HA 0.397 4.944 4.550 -0.005 0.000 0.350 169 Y C 1.091 177.094 175.900 0.171 0.000 1.069 169 Y CA -0.365 57.917 58.100 0.304 0.000 1.397 169 Y CB 0.652 39.318 38.460 0.343 0.000 1.163 169 Y HN 0.665 nan 8.280 nan 0.000 0.527 170 G N 4.737 113.691 108.800 0.257 0.000 4.547 170 G HA2 0.543 4.500 3.960 -0.005 0.000 0.301 170 G HA3 0.543 4.500 3.960 -0.005 0.000 0.301 170 G C -0.510 174.533 174.900 0.239 0.000 1.240 170 G CA 0.115 45.112 45.100 -0.172 0.000 0.970 170 G HN 0.766 nan 8.290 nan 0.000 0.574 171 A N -0.654 122.236 122.820 0.116 0.000 2.437 171 A HA 0.748 5.065 4.320 -0.005 0.000 0.292 171 A C 0.393 177.840 177.584 -0.228 0.000 1.173 171 A CA -0.719 51.334 52.037 0.026 0.000 0.785 171 A CB 0.476 19.524 19.000 0.079 0.000 1.351 171 A HN 0.738 nan 8.150 nan 0.000 0.431 172 H N -0.174 118.812 119.070 -0.140 0.000 2.791 172 H HA -0.152 4.401 4.556 -0.004 0.000 0.302 172 H C 0.679 175.623 175.328 -0.640 0.000 1.198 172 H CA 0.715 56.511 56.048 -0.419 0.000 1.145 172 H CB -1.927 27.492 29.762 -0.571 0.000 1.385 172 H HN 0.978 nan 8.280 nan 0.000 0.409 173 S N -2.406 113.165 115.700 -0.216 0.000 3.533 173 S HA -0.263 4.204 4.470 -0.005 0.000 0.347 173 S C 0.298 174.835 174.600 -0.106 0.000 1.101 173 S CA 1.109 59.264 58.200 -0.075 0.000 1.009 173 S CB -1.021 62.268 63.200 0.147 0.000 0.916 173 S HN 0.508 nan 8.310 nan 0.000 0.496 174 Y N -0.287 120.010 120.300 -0.005 0.000 2.344 174 Y HA 0.445 4.992 4.550 -0.005 0.000 0.330 174 Y C 1.562 177.405 175.900 -0.096 0.000 1.330 174 Y CA -1.058 57.047 58.100 0.009 0.000 1.479 174 Y CB -0.250 38.194 38.460 -0.027 0.000 1.428 174 Y HN 0.097 nan 8.280 nan 0.000 0.544 175 L N 2.038 123.366 121.223 0.174 0.000 2.026 175 L HA -0.256 4.081 4.340 -0.005 0.000 0.231 175 L C -0.964 175.908 176.870 0.002 0.000 1.095 175 L CA 2.517 57.403 54.840 0.077 0.000 0.810 175 L CB -1.662 40.526 42.059 0.214 0.000 0.909 175 L HN 0.550 nan 8.230 nan 0.000 0.444 176 P HA -0.183 nan 4.420 nan 0.000 0.219 176 P C 1.890 179.101 177.300 -0.150 0.000 1.146 176 P CA 1.093 64.033 63.100 -0.268 0.000 0.808 176 P CB -0.093 30.891 31.700 -1.195 0.000 0.779 177 L N -0.469 120.659 121.223 -0.158 0.000 2.179 177 L HA -0.067 4.271 4.340 -0.005 0.000 0.208 177 L C 1.919 178.840 176.870 0.086 0.000 1.096 177 L CA 1.833 56.727 54.840 0.090 0.000 0.779 177 L CB -1.088 41.036 42.059 0.108 0.000 0.922 177 L HN 0.046 nan 8.230 nan 0.000 0.443 178 Q N -1.190 118.553 119.800 -0.095 0.000 2.119 178 Q HA -0.201 4.136 4.340 -0.005 0.000 0.201 178 Q C 2.046 177.972 176.000 -0.123 0.000 0.972 178 Q CA 1.645 57.277 55.803 -0.286 0.000 0.847 178 Q CB -0.101 28.280 28.738 -0.595 0.000 0.903 178 Q HN 0.386 nan 8.270 nan 0.000 0.433 179 F N -0.179 119.729 119.950 -0.070 0.000 2.259 179 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 179 F C 1.924 177.796 175.800 0.120 0.000 1.088 179 F CA 0.604 58.610 58.000 0.010 0.000 1.358 179 F CB 0.054 39.056 39.000 0.004 0.000 1.040 179 F HN 0.097 nan 8.300 nan 0.000 0.505 180 L N -0.376 121.036 121.223 0.314 0.000 2.270 180 L HA 0.032 4.370 4.340 -0.005 0.000 0.210 180 L C 0.656 177.653 176.870 0.210 0.000 1.104 180 L CA 0.951 55.940 54.840 0.248 0.000 0.804 180 L CB -0.481 41.700 42.059 0.203 0.000 0.937 180 L HN -0.097 nan 8.230 nan 0.000 0.450 181 N N -0.336 118.498 118.700 0.224 0.000 2.419 181 N HA 0.183 4.920 4.740 -0.005 0.000 0.264 181 N C -1.990 173.629 175.510 0.183 0.000 1.031 181 N CA -2.164 51.022 53.050 0.228 0.000 0.951 181 N CB 1.644 40.333 38.487 0.337 0.000 1.101 181 N HN -0.077 nan 8.380 nan 0.000 0.488 182 P HA -0.108 nan 4.420 nan 0.000 0.221 182 P C 0.974 178.298 177.300 0.040 0.000 1.145 182 P CA 0.908 64.056 63.100 0.080 0.000 0.795 182 P CB -0.036 31.708 31.700 0.073 0.000 0.775 183 Y N -1.255 118.964 120.300 -0.135 0.000 2.256 183 Y HA -0.274 4.273 4.550 -0.005 0.000 0.288 183 Y C 1.484 177.109 175.900 -0.458 0.000 1.155 183 Y CA 1.674 59.574 58.100 -0.334 0.000 1.203 183 Y CB -0.260 37.906 38.460 -0.489 0.000 0.980 183 Y HN -0.038 nan 8.280 nan 0.000 0.530 184 Y N -1.672 118.493 120.300 -0.225 0.000 2.539 184 Y HA 0.130 4.677 4.550 -0.005 0.000 0.284 184 Y C 0.768 176.490 175.900 -0.298 0.000 1.134 184 Y CA 0.020 57.852 58.100 -0.447 0.000 1.251 184 Y CB -0.355 37.804 38.460 -0.503 0.000 1.260 184 Y HN -0.141 nan 8.280 nan 0.000 0.528 185 N N 1.930 120.619 118.700 -0.018 0.000 2.402 185 N HA 0.023 4.760 4.740 -0.005 0.000 0.252 185 N C -0.158 175.341 175.510 -0.019 0.000 1.118 185 N CA 0.240 53.255 53.050 -0.057 0.000 0.945 185 N CB 0.432 38.908 38.487 -0.018 0.000 1.147 185 N HN 0.107 nan 8.380 nan 0.000 0.495 186 K N 2.815 123.200 120.400 -0.025 0.000 2.455 186 K HA 0.186 4.503 4.320 -0.005 0.000 0.206 186 K C 0.268 176.880 176.600 0.020 0.000 1.027 186 K CA -0.233 56.052 56.287 -0.003 0.000 1.113 186 K CB 0.592 33.084 32.500 -0.014 0.000 0.850 186 K HN 0.429 nan 8.250 nan 0.000 0.503 187 R N 0.896 121.416 120.500 0.034 0.000 2.734 187 R HA 0.046 4.383 4.340 -0.005 0.000 0.266 187 R C 1.008 177.355 176.300 0.078 0.000 1.044 187 R CA 0.716 56.857 56.100 0.068 0.000 1.128 187 R CB 0.191 30.563 30.300 0.120 0.000 1.010 187 R HN 0.102 nan 8.270 nan 0.000 0.461 188 T N -3.574 111.027 114.554 0.078 0.000 3.091 188 T HA 0.037 4.384 4.350 -0.005 0.000 0.277 188 T C 0.135 174.882 174.700 0.078 0.000 0.996 188 T CA -0.517 61.624 62.100 0.068 0.000 0.897 188 T CB -0.099 68.798 68.868 0.049 0.000 1.109 188 T HN 0.648 nan 8.240 nan 0.000 0.534 189 D N 2.127 122.593 120.400 0.111 0.000 2.530 189 D HA 0.157 4.794 4.640 -0.005 0.000 0.282 189 D C 1.266 177.632 176.300 0.109 0.000 1.204 189 D CA -0.827 53.243 54.000 0.116 0.000 1.093 189 D CB 0.609 41.502 40.800 0.155 0.000 1.154 189 D HN 0.271 nan 8.370 nan 0.000 0.593 190 K N -1.417 119.028 120.400 0.075 0.000 2.574 190 K HA -0.078 4.240 4.320 -0.005 0.000 0.193 190 K C 0.432 176.942 176.600 -0.149 0.000 1.035 190 K CA 0.849 57.100 56.287 -0.059 0.000 0.982 190 K CB -0.464 31.943 32.500 -0.156 0.000 0.795 190 K HN 0.310 nan 8.250 nan 0.000 0.491 191 Y N 0.646 121.026 120.300 0.133 0.000 2.584 191 Y HA 0.345 4.893 4.550 -0.005 0.000 0.254 191 Y C 0.871 176.909 175.900 0.230 0.000 1.177 191 Y CA -0.404 57.819 58.100 0.206 0.000 1.216 191 Y CB 1.425 40.057 38.460 0.287 0.000 1.172 191 Y HN 0.226 nan 8.280 nan 0.000 0.529 192 G N -2.022 106.930 108.800 0.253 0.000 2.725 192 G HA2 0.522 4.479 3.960 -0.005 0.000 0.288 192 G HA3 0.522 4.479 3.960 -0.005 0.000 0.288 192 G C 0.261 175.236 174.900 0.124 0.000 1.399 192 G CA -0.195 45.019 45.100 0.190 0.000 0.859 192 G HN 0.335 nan 8.290 nan 0.000 0.479 193 G N -0.096 108.766 108.800 0.103 0.000 3.127 193 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.280 193 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.280 193 G C 1.121 176.068 174.900 0.079 0.000 1.491 193 G CA 0.932 46.079 45.100 0.078 0.000 1.029 193 G HN 2.333 nan 8.290 nan 0.000 0.582 194 S N 1.112 116.854 115.700 0.070 0.000 2.589 194 S HA 0.493 4.961 4.470 -0.005 0.000 0.265 194 S C 1.500 176.153 174.600 0.087 0.000 1.342 194 S CA 0.474 58.714 58.200 0.067 0.000 1.005 194 S CB 1.599 64.828 63.200 0.049 0.000 0.909 194 S HN 1.698 nan 8.310 nan 0.000 0.555 195 L N 1.392 122.668 121.223 0.088 0.000 2.046 195 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 195 L C 2.601 179.543 176.870 0.120 0.000 1.077 195 L CA 2.025 56.933 54.840 0.113 0.000 0.747 195 L CB -1.228 40.896 42.059 0.108 0.000 0.896 195 L HN 0.877 nan 8.230 nan 0.000 0.432 196 E N -0.866 119.384 120.200 0.083 0.000 2.153 196 E HA -0.220 4.127 4.350 -0.005 0.000 0.194 196 E C 1.715 178.352 176.600 0.062 0.000 0.988 196 E CA 1.325 57.764 56.400 0.066 0.000 0.811 196 E CB -0.804 28.913 29.700 0.028 0.000 0.746 196 E HN 0.539 nan 8.360 nan 0.000 0.466 197 N N 1.010 119.748 118.700 0.062 0.000 2.250 197 N HA -0.009 4.728 4.740 -0.005 0.000 0.181 197 N C 1.817 177.422 175.510 0.159 0.000 1.017 197 N CA 0.699 53.780 53.050 0.053 0.000 0.866 197 N CB -0.191 38.327 38.487 0.053 0.000 0.985 197 N HN 0.174 nan 8.380 nan 0.000 0.429 198 R N 0.211 120.826 120.500 0.191 0.000 2.115 198 R HA 0.128 4.465 4.340 -0.005 0.000 0.226 198 R C 1.713 178.198 176.300 0.309 0.000 1.100 198 R CA 1.093 57.352 56.100 0.265 0.000 0.980 198 R CB -0.095 30.331 30.300 0.209 0.000 0.875 198 R HN 0.145 nan 8.270 nan 0.000 0.445 199 A N 0.718 123.695 122.820 0.262 0.000 2.123 199 A HA -0.038 4.280 4.320 -0.005 0.000 0.214 199 A C 1.961 179.737 177.584 0.320 0.000 1.152 199 A CA 0.252 52.486 52.037 0.327 0.000 0.728 199 A CB -0.268 18.959 19.000 0.379 0.000 0.814 199 A HN 0.165 nan 8.150 nan 0.000 0.464 200 R N -1.104 119.530 120.500 0.223 0.000 2.096 200 R HA -0.219 4.118 4.340 -0.005 0.000 0.240 200 R C 1.843 178.274 176.300 0.219 0.000 1.139 200 R CA 2.130 58.309 56.100 0.132 0.000 0.952 200 R CB -0.477 29.759 30.300 -0.106 0.000 0.854 200 R HN 0.514 nan 8.270 nan 0.000 0.436 201 F N -0.020 120.030 119.950 0.168 0.000 2.095 201 F HA -0.266 4.259 4.527 -0.005 0.000 0.298 201 F C 2.114 177.916 175.800 0.003 0.000 1.104 201 F CA 1.632 59.575 58.000 -0.094 0.000 1.232 201 F CB -0.340 38.172 39.000 -0.815 0.000 0.987 201 F HN 0.172 nan 8.300 nan 0.000 0.475 202 W N 0.369 121.717 121.300 0.081 0.000 2.381 202 W HA -0.152 4.505 4.660 -0.005 0.000 0.301 202 W C 1.995 178.506 176.519 -0.014 0.000 1.205 202 W CA 0.995 58.371 57.345 0.051 0.000 1.285 202 W CB -0.874 28.699 29.460 0.188 0.000 1.133 202 W HN 0.023 nan 8.180 nan 0.000 0.521 203 L N 0.932 122.326 121.223 0.284 0.000 2.017 203 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 203 L C 2.387 179.253 176.870 -0.007 0.000 1.073 203 L CA 2.052 56.945 54.840 0.090 0.000 0.745 203 L CB -1.539 40.551 42.059 0.051 0.000 0.894 203 L HN 0.019 nan 8.230 nan 0.000 0.432 204 E N -1.357 118.805 120.200 -0.063 0.000 2.051 204 E HA -0.205 4.143 4.350 -0.005 0.000 0.192 204 E C 1.975 178.456 176.600 -0.198 0.000 0.991 204 E CA 1.790 58.108 56.400 -0.136 0.000 0.799 204 E CB -0.225 29.381 29.700 -0.158 0.000 0.748 204 E HN 0.480 nan 8.360 nan 0.000 0.449 205 T N 1.766 116.122 114.554 -0.330 0.000 2.684 205 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 205 T C 1.988 176.584 174.700 -0.173 0.000 1.036 205 T CA 0.871 62.743 62.100 -0.380 0.000 1.148 205 T CB -0.262 68.193 68.868 -0.689 0.000 0.863 205 T HN 0.077 nan 8.240 nan 0.000 0.436 206 L N 0.581 121.775 121.223 -0.048 0.000 2.012 206 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 206 L C 2.848 179.704 176.870 -0.024 0.000 1.073 206 L CA 1.648 56.491 54.840 0.004 0.000 0.748 206 L CB -0.476 41.605 42.059 0.037 0.000 0.891 206 L HN 0.368 nan 8.230 nan 0.000 0.431 207 E N 0.371 120.547 120.200 -0.039 0.000 2.058 207 E HA -0.261 4.086 4.350 -0.005 0.000 0.194 207 E C 2.156 178.756 176.600 0.000 0.000 0.997 207 E CA 1.416 57.799 56.400 -0.030 0.000 0.801 207 E CB 0.117 29.786 29.700 -0.051 0.000 0.746 207 E HN 0.394 nan 8.360 nan 0.000 0.450 208 K N -0.049 120.337 120.400 -0.024 0.000 2.097 208 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 208 K C 2.176 178.816 176.600 0.067 0.000 1.050 208 K CA 1.252 57.550 56.287 0.020 0.000 0.938 208 K CB 0.030 32.514 32.500 -0.027 0.000 0.718 208 K HN 0.062 nan 8.250 nan 0.000 0.442 209 V N 1.872 121.806 119.914 0.032 0.000 2.307 209 V HA -0.239 3.878 4.120 -0.005 0.000 0.245 209 V C 2.364 178.486 176.094 0.047 0.000 1.045 209 V CA 1.615 63.946 62.300 0.052 0.000 1.024 209 V CB -0.375 31.477 31.823 0.049 0.000 0.651 209 V HN 0.308 nan 8.190 nan 0.000 0.449 210 K N -0.615 119.807 120.400 0.037 0.000 2.063 210 K HA -0.266 4.052 4.320 -0.005 0.000 0.208 210 K C 2.341 178.970 176.600 0.047 0.000 1.048 210 K CA 1.834 58.137 56.287 0.028 0.000 0.928 210 K CB -0.362 32.146 32.500 0.013 0.000 0.713 210 K HN 0.636 nan 8.250 nan 0.000 0.442 211 H N -0.296 118.767 119.070 -0.012 0.000 2.353 211 H HA -0.097 4.456 4.556 -0.005 0.000 0.300 211 H C 1.667 176.997 175.328 0.003 0.000 1.090 211 H CA 1.582 57.625 56.048 -0.008 0.000 1.327 211 H CB 0.163 29.917 29.762 -0.013 0.000 1.383 211 H HN 0.337 nan 8.280 nan 0.000 0.508 212 A N 0.580 123.364 122.820 -0.061 0.000 1.897 212 A HA -0.051 4.266 4.320 -0.005 0.000 0.215 212 A C 2.171 179.711 177.584 -0.073 0.000 1.181 212 A CA 2.038 54.020 52.037 -0.091 0.000 0.620 212 A CB -0.287 18.726 19.000 0.021 0.000 0.821 212 A HN 0.425 nan 8.150 nan 0.000 0.443 213 V N -4.595 115.302 119.914 -0.029 0.000 3.372 213 V HA 0.438 4.555 4.120 -0.005 0.000 0.304 213 V C 1.531 177.622 176.094 -0.005 0.000 1.530 213 V CA 0.549 62.844 62.300 -0.008 0.000 1.080 213 V CB -0.401 31.441 31.823 0.031 0.000 0.929 213 V HN 0.325 nan 8.190 nan 0.000 0.455 214 G N 2.042 110.833 108.800 -0.015 0.000 2.479 214 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.220 214 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.220 214 G C 1.488 176.381 174.900 -0.011 0.000 1.115 214 G CA 1.569 46.663 45.100 -0.010 0.000 0.757 214 G HN 0.832 nan 8.290 nan 0.000 0.560 215 S N 0.104 115.793 115.700 -0.019 0.000 2.446 215 S HA 0.017 4.484 4.470 -0.005 0.000 0.225 215 S C 1.491 176.089 174.600 -0.005 0.000 1.016 215 S CA 1.037 59.228 58.200 -0.014 0.000 0.943 215 S CB 0.131 63.317 63.200 -0.023 0.000 0.786 215 S HN 0.318 nan 8.310 nan 0.000 0.508 216 D N 0.421 120.822 120.400 0.001 0.000 2.338 216 D HA 0.233 4.870 4.640 -0.005 0.000 0.208 216 D C 0.268 176.585 176.300 0.029 0.000 0.997 216 D CA 0.360 54.367 54.000 0.013 0.000 0.880 216 D CB 0.361 41.171 40.800 0.016 0.000 0.980 216 D HN 0.369 nan 8.370 nan 0.000 0.509 217 C N 0.926 120.246 119.300 0.032 0.000 2.614 217 C HA 0.802 5.260 4.460 -0.005 0.000 0.320 217 C C 0.339 175.344 174.990 0.026 0.000 1.200 217 C CA -1.319 57.728 59.018 0.048 0.000 1.700 217 C CB 1.523 29.305 27.740 0.070 0.000 2.275 217 C HN 0.239 nan 8.230 nan 0.000 0.492 218 A N 2.187 125.023 122.820 0.027 0.000 2.363 218 A HA 0.673 4.990 4.320 -0.005 0.000 0.270 218 A C -0.375 177.185 177.584 -0.040 0.000 1.121 218 A CA -0.075 51.958 52.037 -0.007 0.000 0.800 218 A CB 0.055 19.057 19.000 0.004 0.000 1.052 218 A HN 0.720 nan 8.150 nan 0.000 0.493 219 I N 2.056 122.583 120.570 -0.072 0.000 2.312 219 I HA 0.499 4.666 4.170 -0.005 0.000 0.290 219 I C 0.602 176.605 176.117 -0.190 0.000 1.008 219 I CA -0.003 61.238 61.300 -0.099 0.000 1.226 219 I CB 0.449 38.407 38.000 -0.070 0.000 1.371 219 I HN 0.706 nan 8.210 nan 0.000 0.468 220 A N 4.691 127.343 122.820 -0.279 0.000 2.350 220 A HA 0.859 5.176 4.320 -0.005 0.000 0.318 220 A C -0.276 177.175 177.584 -0.222 0.000 1.132 220 A CA -0.573 51.216 52.037 -0.413 0.000 0.811 220 A CB 1.904 20.404 19.000 -0.832 0.000 1.313 220 A HN 0.581 nan 8.150 nan 0.000 0.454 221 T N -0.108 114.391 114.554 -0.092 0.000 2.916 221 T HA 0.545 4.892 4.350 -0.005 0.000 0.298 221 T C -0.792 174.233 174.700 0.541 0.000 1.031 221 T CA -0.493 61.774 62.100 0.279 0.000 0.993 221 T CB 0.794 69.755 68.868 0.155 0.000 1.045 221 T HN 0.731 nan 8.240 nan 0.000 0.454 222 R N 3.455 124.422 120.500 0.778 0.000 2.294 222 R HA 0.662 4.999 4.340 -0.005 0.000 0.319 222 R C -1.576 175.241 176.300 0.861 0.000 0.984 222 R CA -0.582 55.952 56.100 0.722 0.000 0.861 222 R CB 0.589 31.206 30.300 0.527 0.000 1.104 222 R HN 0.474 nan 8.270 nan 0.000 0.451 223 F N 2.858 123.162 119.950 0.590 0.000 2.539 223 F HA 0.486 5.010 4.527 -0.004 0.000 0.318 223 F C -0.346 175.656 175.800 0.336 0.000 1.135 223 F CA -1.554 56.810 58.000 0.606 0.000 0.915 223 F CB 2.054 41.489 39.000 0.725 0.000 1.176 223 F HN 0.601 nan 8.300 nan 0.000 0.440 224 G N 4.833 113.690 108.800 0.094 0.000 2.741 224 G HA2 0.296 4.253 3.960 -0.005 0.000 0.301 224 G HA3 0.296 4.253 3.960 -0.005 0.000 0.301 224 G C 0.691 175.151 174.900 -0.734 0.000 0.834 224 G CA -0.054 44.896 45.100 -0.251 0.000 1.683 224 G HN 0.758 nan 8.290 nan 0.000 0.506 225 V N 1.707 121.052 119.914 -0.949 0.000 2.688 225 V HA -0.023 4.094 4.120 -0.005 0.000 0.256 225 V C 0.545 176.423 176.094 -0.359 0.000 1.084 225 V CA 1.911 63.645 62.300 -0.943 0.000 1.103 225 V CB -0.018 31.518 31.823 -0.478 0.000 0.688 225 V HN 0.631 nan 8.190 nan 0.000 0.480 226 D N -2.210 118.031 120.400 -0.265 0.000 2.966 226 D HA 0.174 4.811 4.640 -0.005 0.000 0.222 226 D C 0.481 176.673 176.300 -0.180 0.000 1.292 226 D CA 0.016 53.939 54.000 -0.127 0.000 0.907 226 D CB 2.174 42.956 40.800 -0.029 0.000 1.621 226 D HN 0.091 nan 8.370 nan 0.000 0.557 227 T N 0.625 115.140 114.554 -0.065 0.000 3.160 227 T HA 0.016 4.363 4.350 -0.005 0.000 0.257 227 T C 1.376 176.038 174.700 -0.063 0.000 1.147 227 T CA 0.666 62.761 62.100 -0.009 0.000 1.064 227 T CB -0.406 68.521 68.868 0.099 0.000 0.949 227 T HN 0.847 nan 8.240 nan 0.000 0.526 228 V N -1.791 118.027 119.914 -0.160 0.000 5.325 228 V HA -0.291 3.826 4.120 -0.005 0.000 0.291 228 V C 0.254 176.151 176.094 -0.329 0.000 0.541 228 V CA 1.100 63.252 62.300 -0.248 0.000 0.687 228 V CB -3.159 28.397 31.823 -0.445 0.000 0.491 228 V HN 0.641 nan 8.190 nan 0.000 1.145 229 Y N 0.803 121.050 120.300 -0.090 0.000 2.453 229 Y HA 0.578 5.126 4.550 -0.005 0.000 0.247 229 Y C 1.775 177.645 175.900 -0.049 0.000 1.124 229 Y CA 1.024 59.069 58.100 -0.092 0.000 1.243 229 Y CB 1.408 39.769 38.460 -0.165 0.000 1.213 229 Y HN 1.221 nan 8.280 nan 0.000 0.523 230 G N 1.300 110.156 108.800 0.093 0.000 2.615 230 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.218 230 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.218 230 G C -2.710 172.233 174.900 0.071 0.000 1.339 230 G CA -0.905 44.241 45.100 0.076 0.000 0.884 230 G HN -0.040 nan 8.290 nan 0.000 0.559 231 P HA 0.392 nan 4.420 nan 0.000 0.268 231 P C 0.947 178.271 177.300 0.040 0.000 1.204 231 P CA 1.756 64.885 63.100 0.049 0.000 0.768 231 P CB 0.900 32.625 31.700 0.042 0.000 0.842 232 G N 1.868 110.689 108.800 0.036 0.000 2.617 232 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.197 232 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.197 232 G C 0.123 175.028 174.900 0.009 0.000 1.017 232 G CA -0.292 44.822 45.100 0.023 0.000 0.713 232 G HN 0.570 nan 8.290 nan 0.000 0.481 233 Q N -0.519 119.280 119.800 -0.003 0.000 3.274 233 Q HA 0.616 4.953 4.340 -0.005 0.000 0.303 233 Q C -0.364 175.669 176.000 0.055 0.000 1.005 233 Q CA -1.118 54.679 55.803 -0.011 0.000 0.831 233 Q CB 1.073 29.734 28.738 -0.128 0.000 1.538 233 Q HN 0.162 nan 8.270 nan 0.000 0.481 234 I N 1.888 122.503 120.570 0.075 0.000 2.496 234 I HA 0.125 4.292 4.170 -0.005 0.000 0.285 234 I C -0.026 176.139 176.117 0.079 0.000 1.080 234 I CA 0.666 62.027 61.300 0.102 0.000 1.404 234 I CB 0.022 38.105 38.000 0.137 0.000 1.403 234 I HN 0.492 nan 8.210 nan 0.000 0.539 235 E N 3.976 124.232 120.200 0.093 0.000 2.187 235 E HA 0.474 4.821 4.350 -0.005 0.000 0.268 235 E C 0.545 177.205 176.600 0.099 0.000 0.896 235 E CA -0.593 55.864 56.400 0.095 0.000 0.766 235 E CB 2.125 31.875 29.700 0.084 0.000 1.142 235 E HN 0.669 nan 8.360 nan 0.000 0.408 236 A N 3.528 126.417 122.820 0.114 0.000 1.884 236 A HA -0.260 4.057 4.320 -0.005 0.000 0.219 236 A C 1.531 179.152 177.584 0.061 0.000 1.197 236 A CA 1.690 53.783 52.037 0.094 0.000 0.637 236 A CB -0.295 18.791 19.000 0.144 0.000 0.827 236 A HN 0.702 nan 8.150 nan 0.000 0.450 237 E N -0.948 119.277 120.200 0.042 0.000 2.502 237 E HA 0.134 4.481 4.350 -0.005 0.000 0.194 237 E C 0.975 177.596 176.600 0.035 0.000 1.062 237 E CA 0.197 56.609 56.400 0.020 0.000 0.867 237 E CB 0.139 29.835 29.700 -0.006 0.000 0.888 237 E HN 0.489 nan 8.360 nan 0.000 0.510 238 V N 0.705 120.654 119.914 0.058 0.000 3.903 238 V HA -0.063 4.054 4.120 -0.005 0.000 0.195 238 V C 1.308 177.456 176.094 0.089 0.000 1.139 238 V CA 0.390 62.729 62.300 0.064 0.000 1.431 238 V CB -0.137 31.726 31.823 0.065 0.000 1.678 238 V HN 0.002 nan 8.190 nan 0.000 0.469 239 D N 0.957 121.427 120.400 0.117 0.000 2.178 239 D HA -0.052 4.585 4.640 -0.005 0.000 0.202 239 D C 1.975 178.412 176.300 0.229 0.000 0.974 239 D CA 1.498 55.595 54.000 0.162 0.000 0.841 239 D CB -0.652 40.253 40.800 0.174 0.000 0.953 239 D HN 0.473 nan 8.370 nan 0.000 0.478 240 G N 1.124 110.060 108.800 0.227 0.000 2.628 240 G HA2 -0.351 3.607 3.960 -0.005 0.000 0.217 240 G HA3 -0.351 3.607 3.960 -0.005 0.000 0.217 240 G C 1.509 176.565 174.900 0.260 0.000 1.240 240 G CA 0.917 46.195 45.100 0.296 0.000 0.792 240 G HN 0.300 nan 8.290 nan 0.000 0.593 241 Q N -0.027 119.839 119.800 0.109 0.000 2.124 241 Q HA -0.080 4.257 4.340 -0.005 0.000 0.202 241 Q C 2.689 178.692 176.000 0.005 0.000 0.977 241 Q CA 1.354 57.169 55.803 0.020 0.000 0.850 241 Q CB -0.121 28.611 28.738 -0.009 0.000 0.901 241 Q HN 0.479 nan 8.270 nan 0.000 0.429 242 K N 0.024 120.457 120.400 0.055 0.000 2.057 242 K HA -0.149 4.168 4.320 -0.005 0.000 0.206 242 K C 1.805 178.422 176.600 0.028 0.000 1.050 242 K CA 1.186 57.495 56.287 0.038 0.000 0.935 242 K CB -0.222 32.318 32.500 0.066 0.000 0.715 242 K HN 0.102 nan 8.250 nan 0.000 0.439 243 F N 1.469 121.389 119.950 -0.050 0.000 2.171 243 F HA -0.197 4.327 4.527 -0.005 0.000 0.300 243 F C 1.804 177.495 175.800 -0.182 0.000 1.090 243 F CA 1.009 58.921 58.000 -0.147 0.000 1.293 243 F CB -0.226 38.609 39.000 -0.274 0.000 1.013 243 F HN -0.278 nan 8.300 nan 0.000 0.486 244 V N 0.639 120.369 119.914 -0.307 0.000 2.343 244 V HA -0.299 3.818 4.120 -0.005 0.000 0.247 244 V C 2.291 178.200 176.094 -0.308 0.000 1.051 244 V CA 2.330 64.292 62.300 -0.564 0.000 1.036 244 V CB -0.707 30.696 31.823 -0.701 0.000 0.654 244 V HN 0.359 nan 8.190 nan 0.000 0.451 245 E N -0.471 119.601 120.200 -0.212 0.000 2.077 245 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 245 E C 2.249 178.764 176.600 -0.142 0.000 0.989 245 E CA 1.468 57.788 56.400 -0.133 0.000 0.800 245 E CB -0.209 29.438 29.700 -0.089 0.000 0.746 245 E HN 0.544 nan 8.360 nan 0.000 0.452 246 M N 0.034 119.509 119.600 -0.209 0.000 2.132 246 M HA -0.110 4.368 4.480 -0.005 0.000 0.263 246 M C 2.300 178.433 176.300 -0.280 0.000 1.065 246 M CA 1.390 56.559 55.300 -0.219 0.000 1.122 246 M CB -0.019 32.450 32.600 -0.217 0.000 1.365 246 M HN 0.093 nan 8.290 nan 0.000 0.411 247 A N -0.920 121.635 122.820 -0.442 0.000 2.147 247 A HA -0.065 4.252 4.320 -0.005 0.000 0.211 247 A C 1.493 179.008 177.584 -0.115 0.000 1.160 247 A CA 0.840 52.644 52.037 -0.389 0.000 0.781 247 A CB -0.427 18.097 19.000 -0.795 0.000 0.842 247 A HN 0.344 nan 8.150 nan 0.000 0.475 248 D N 1.093 121.536 120.400 0.070 0.000 2.157 248 D HA -0.222 4.416 4.640 -0.005 0.000 0.191 248 D C 2.281 178.606 176.300 0.041 0.000 1.004 248 D CA 2.291 56.404 54.000 0.188 0.000 0.854 248 D CB -0.005 40.877 40.800 0.137 0.000 0.936 248 D HN 0.515 nan 8.370 nan 0.000 0.446 249 S N -1.025 114.663 115.700 -0.020 0.000 2.447 249 S HA -0.079 4.388 4.470 -0.005 0.000 0.233 249 S C 2.107 176.671 174.600 -0.062 0.000 1.006 249 S CA 0.506 58.686 58.200 -0.035 0.000 0.957 249 S CB -0.353 62.824 63.200 -0.039 0.000 0.773 249 S HN 0.341 nan 8.310 nan 0.000 0.507 250 L N 1.434 122.597 121.223 -0.100 0.000 2.375 250 L HA 0.266 4.603 4.340 -0.005 0.000 0.215 250 L C 0.757 177.531 176.870 -0.159 0.000 1.108 250 L CA -0.040 54.730 54.840 -0.117 0.000 0.830 250 L CB 0.105 42.087 42.059 -0.127 0.000 0.959 250 L HN 0.345 nan 8.230 nan 0.000 0.457 251 V N -4.504 115.266 119.914 -0.241 0.000 2.612 251 V HA 0.350 4.467 4.120 -0.005 0.000 0.301 251 V C 0.212 176.161 176.094 -0.240 0.000 1.046 251 V CA -0.651 61.444 62.300 -0.341 0.000 0.946 251 V CB 1.784 33.157 31.823 -0.750 0.000 1.003 251 V HN -0.014 nan 8.190 nan 0.000 0.459 252 D N 2.331 122.606 120.400 -0.208 0.000 2.346 252 D HA 0.227 4.864 4.640 -0.005 0.000 0.206 252 D C 0.300 176.527 176.300 -0.122 0.000 1.001 252 D CA 1.049 54.973 54.000 -0.126 0.000 0.871 252 D CB 0.841 41.586 40.800 -0.092 0.000 0.943 252 D HN 0.702 nan 8.370 nan 0.000 0.518 253 M N -0.338 119.137 119.600 -0.209 0.000 2.426 253 M HA 0.257 4.734 4.480 -0.005 0.000 0.289 253 M C -2.212 173.975 176.300 -0.189 0.000 1.168 253 M CA -0.582 54.638 55.300 -0.133 0.000 0.933 253 M CB 1.842 34.365 32.600 -0.128 0.000 1.750 253 M HN -0.242 nan 8.290 nan 0.000 0.494 254 W N 3.217 124.528 121.300 0.018 0.000 2.391 254 W HA 0.453 5.110 4.660 -0.005 0.000 0.311 254 W C -0.509 176.084 176.519 0.124 0.000 1.087 254 W CA 0.132 57.537 57.345 0.101 0.000 1.209 254 W CB 1.040 30.564 29.460 0.107 0.000 1.273 254 W HN 0.434 nan 8.180 nan 0.000 0.482 255 D N 4.201 124.873 120.400 0.454 0.000 2.453 255 D HA 0.252 4.889 4.640 -0.005 0.000 0.238 255 D C -0.888 175.666 176.300 0.425 0.000 1.088 255 D CA -0.326 53.910 54.000 0.394 0.000 0.854 255 D CB 0.742 41.852 40.800 0.517 0.000 1.076 255 D HN 0.074 nan 8.370 nan 0.000 0.533 256 I N 2.984 123.741 120.570 0.313 0.000 2.385 256 I HA 0.347 4.515 4.170 -0.005 0.000 0.294 256 I C 1.062 177.244 176.117 0.108 0.000 0.988 256 I CA -0.410 61.023 61.300 0.222 0.000 1.265 256 I CB 1.120 39.212 38.000 0.152 0.000 1.388 256 I HN 0.404 nan 8.210 nan 0.000 0.480 257 T N 4.156 118.719 114.554 0.015 0.000 2.838 257 T HA 0.864 5.211 4.350 -0.005 0.000 0.292 257 T C -0.434 174.151 174.700 -0.192 0.000 1.113 257 T CA -0.773 61.283 62.100 -0.073 0.000 1.008 257 T CB 2.388 71.191 68.868 -0.109 0.000 1.259 257 T HN 0.519 nan 8.240 nan 0.000 0.520 258 I N -2.288 118.132 120.570 -0.249 0.000 2.934 258 I HA 0.859 5.026 4.170 -0.005 0.000 0.306 258 I C 0.370 176.319 176.117 -0.280 0.000 1.110 258 I CA -0.780 60.297 61.300 -0.372 0.000 1.019 258 I CB 1.561 39.155 38.000 -0.678 0.000 1.227 258 I HN 1.374 nan 8.210 nan 0.000 0.434 259 G N 2.919 111.559 108.800 -0.266 0.000 2.685 259 G HA2 -0.049 3.909 3.960 -0.005 0.000 0.387 259 G HA3 -0.049 3.909 3.960 -0.005 0.000 0.387 259 G C -1.109 173.777 174.900 -0.023 0.000 1.324 259 G CA 0.119 45.136 45.100 -0.139 0.000 0.878 259 G HN 1.241 nan 8.290 nan 0.000 0.527 260 D N -1.635 118.812 120.400 0.078 0.000 2.535 260 D HA 0.665 5.303 4.640 -0.005 0.000 0.240 260 D C 1.496 177.822 176.300 0.043 0.000 1.200 260 D CA 0.098 54.139 54.000 0.070 0.000 1.088 260 D CB 0.398 41.275 40.800 0.127 0.000 1.197 260 D HN 0.824 nan 8.370 nan 0.000 0.620 261 I N -0.269 120.226 120.570 -0.125 0.000 3.039 261 I HA 0.281 4.448 4.170 -0.005 0.000 0.270 261 I C 2.087 178.038 176.117 -0.277 0.000 1.150 261 I CA 0.912 61.984 61.300 -0.381 0.000 1.448 261 I CB -0.575 36.921 38.000 -0.839 0.000 1.197 261 I HN 0.457 nan 8.210 nan 0.000 0.450 262 A N -0.105 122.631 122.820 -0.139 0.000 1.940 262 A HA -0.134 4.183 4.320 -0.005 0.000 0.219 262 A C 1.513 179.202 177.584 0.175 0.000 1.176 262 A CA 1.655 53.739 52.037 0.079 0.000 0.631 262 A CB -0.528 18.581 19.000 0.181 0.000 0.814 262 A HN 0.583 nan 8.150 nan 0.000 0.446 263 E N 0.029 120.332 120.200 0.172 0.000 3.896 263 E HA 0.064 4.411 4.350 -0.005 0.000 0.217 263 E C 0.190 176.870 176.600 0.133 0.000 1.150 263 E CA -0.512 55.966 56.400 0.131 0.000 1.338 263 E CB 0.027 29.776 29.700 0.081 0.000 1.242 263 E HN 0.895 nan 8.360 nan 0.000 0.435 264 W N 0.263 121.544 121.300 -0.031 0.000 3.096 264 W HA 0.166 4.823 4.660 -0.004 0.000 0.241 264 W C 0.726 177.251 176.519 0.010 0.000 1.316 264 W CA 0.341 57.681 57.345 -0.010 0.000 1.520 264 W CB -0.832 28.605 29.460 -0.038 0.000 1.128 264 W HN 0.162 nan 8.180 nan 0.000 0.707 265 G N 1.449 110.101 108.800 -0.247 0.000 2.559 265 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.216 265 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.216 265 G C 1.472 176.336 174.900 -0.060 0.000 1.126 265 G CA 0.503 45.465 45.100 -0.229 0.000 0.778 265 G HN 0.156 nan 8.290 nan 0.000 0.543 266 E N 0.707 120.871 120.200 -0.059 0.000 2.208 266 E HA -0.064 4.283 4.350 -0.005 0.000 0.193 266 E C 1.857 178.373 176.600 -0.139 0.000 0.988 266 E CA 1.010 57.317 56.400 -0.156 0.000 0.828 266 E CB 0.045 29.615 29.700 -0.216 0.000 0.763 266 E HN 0.519 nan 8.360 nan 0.000 0.478 267 D N 0.791 121.191 120.400 0.000 0.000 2.255 267 D HA -0.017 4.621 4.640 -0.005 0.000 0.224 267 D C 0.605 176.982 176.300 0.129 0.000 0.997 267 D CA 1.128 55.178 54.000 0.084 0.000 0.906 267 D CB -0.178 40.788 40.800 0.277 0.000 1.047 267 D HN -0.025 nan 8.370 nan 0.000 0.458 268 A N 0.664 123.529 122.820 0.075 0.000 3.048 268 A HA 0.523 4.840 4.320 -0.005 0.000 0.264 268 A C 0.877 178.429 177.584 -0.053 0.000 1.796 268 A CA 0.146 52.170 52.037 -0.022 0.000 1.445 268 A CB -1.294 17.561 19.000 -0.242 0.000 1.074 268 A HN 0.327 nan 8.150 nan 0.000 0.621 269 G N 2.116 110.912 108.800 -0.007 0.000 2.192 269 G HA2 0.361 4.319 3.960 -0.005 0.000 0.258 269 G HA3 0.361 4.319 3.960 -0.005 0.000 0.258 269 G C -2.671 172.250 174.900 0.035 0.000 1.185 269 G CA -0.474 44.599 45.100 -0.045 0.000 0.976 269 G HN 0.404 nan 8.290 nan 0.000 0.446 270 P HA 0.123 nan 4.420 nan 0.000 0.275 270 P C 1.152 178.472 177.300 0.034 0.000 1.227 270 P CA -0.336 62.816 63.100 0.087 0.000 0.781 270 P CB 1.398 33.179 31.700 0.136 0.000 0.906 271 S N 3.409 119.130 115.700 0.036 0.000 2.440 271 S HA -0.239 4.228 4.470 -0.005 0.000 0.238 271 S C 1.845 176.356 174.600 -0.147 0.000 1.010 271 S CA 0.793 58.990 58.200 -0.004 0.000 0.972 271 S CB -0.778 62.462 63.200 0.067 0.000 0.774 271 S HN 0.435 nan 8.310 nan 0.000 0.501 272 R N 0.231 120.576 120.500 -0.259 0.000 2.127 272 R HA -0.083 4.255 4.340 -0.005 0.000 0.238 272 R C 1.173 176.988 176.300 -0.808 0.000 1.134 272 R CA 1.871 57.603 56.100 -0.613 0.000 0.975 272 R CB -0.234 29.561 30.300 -0.843 0.000 0.865 272 R HN 0.599 nan 8.270 nan 0.000 0.447 273 F N -2.532 117.226 119.950 -0.320 0.000 2.667 273 F HA 0.263 4.787 4.527 -0.004 0.000 0.288 273 F C -0.073 175.267 175.800 -0.767 0.000 1.086 273 F CA -0.725 56.912 58.000 -0.605 0.000 1.297 273 F CB 0.471 38.944 39.000 -0.878 0.000 1.059 273 F HN -0.177 nan 8.300 nan 0.000 0.624 274 Y N 1.008 121.305 120.300 -0.004 0.000 2.446 274 Y HA 0.485 5.033 4.550 -0.004 0.000 0.345 274 Y C -0.133 175.708 175.900 -0.099 0.000 0.984 274 Y CA -1.717 56.312 58.100 -0.118 0.000 1.058 274 Y CB 0.997 39.164 38.460 -0.488 0.000 1.220 274 Y HN -0.147 nan 8.280 nan 0.000 0.455 275 Q N 0.827 120.726 119.800 0.166 0.000 2.199 275 Q HA 0.262 4.599 4.340 -0.005 0.000 0.232 275 Q C -0.557 175.551 176.000 0.180 0.000 0.969 275 Q CA -1.210 54.679 55.803 0.144 0.000 0.925 275 Q CB 1.230 30.055 28.738 0.144 0.000 1.198 275 Q HN 0.620 nan 8.270 nan 0.000 0.494 276 Q N -0.174 119.714 119.800 0.148 0.000 2.286 276 Q HA 0.085 4.422 4.340 -0.005 0.000 0.290 276 Q C 0.381 176.446 176.000 0.109 0.000 1.049 276 Q CA 1.196 57.053 55.803 0.090 0.000 0.923 276 Q CB -0.043 28.772 28.738 0.128 0.000 1.183 276 Q HN 0.887 nan 8.270 nan 0.000 0.383 277 G N 3.064 111.821 108.800 -0.072 0.000 2.143 277 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.249 277 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.249 277 G C 0.194 175.169 174.900 0.124 0.000 0.981 277 G CA 0.801 45.961 45.100 0.100 0.000 0.665 277 G HN 1.115 nan 8.290 nan 0.000 0.528 278 H N -1.061 118.036 119.070 0.046 0.000 2.489 278 H HA 0.026 4.579 4.556 -0.004 0.000 0.295 278 H C 2.347 177.755 175.328 0.133 0.000 1.082 278 H CA 2.089 58.195 56.048 0.097 0.000 1.295 278 H CB -0.299 29.504 29.762 0.068 0.000 1.380 278 H HN 0.522 nan 8.280 nan 0.000 0.548 279 T N -1.915 112.378 114.554 -0.434 0.000 3.100 279 T HA 0.131 4.479 4.350 -0.005 0.000 0.253 279 T C 1.852 176.628 174.700 0.127 0.000 1.118 279 T CA 0.314 62.303 62.100 -0.185 0.000 1.058 279 T CB -0.344 68.296 68.868 -0.380 0.000 0.953 279 T HN 0.385 nan 8.240 nan 0.000 0.515 280 I N 2.195 122.804 120.570 0.066 0.000 2.143 280 I HA -0.160 4.007 4.170 -0.005 0.000 0.245 280 I C -0.598 175.433 176.117 -0.144 0.000 1.068 280 I CA 1.607 62.894 61.300 -0.021 0.000 1.326 280 I CB -1.350 36.616 38.000 -0.057 0.000 1.028 280 I HN 0.224 nan 8.210 nan 0.000 0.412 281 P HA -0.195 nan 4.420 nan 0.000 0.217 281 P C 1.281 178.301 177.300 -0.467 0.000 1.148 281 P CA 1.615 64.437 63.100 -0.464 0.000 0.828 281 P CB -0.110 31.113 31.700 -0.795 0.000 0.783 282 W N -1.677 119.536 121.300 -0.147 0.000 2.580 282 W HA 0.050 4.707 4.660 -0.005 0.000 0.287 282 W C 2.000 178.441 176.519 -0.129 0.000 1.175 282 W CA 0.291 57.555 57.345 -0.135 0.000 1.409 282 W CB -0.960 28.415 29.460 -0.142 0.000 1.101 282 W HN -0.276 nan 8.180 nan 0.000 0.558 283 V N 2.170 122.164 119.914 0.132 0.000 2.332 283 V HA -0.347 3.770 4.120 -0.005 0.000 0.248 283 V C 2.404 178.500 176.094 0.003 0.000 1.055 283 V CA 2.603 64.939 62.300 0.060 0.000 1.038 283 V CB -1.047 30.824 31.823 0.080 0.000 0.651 283 V HN 0.215 nan 8.190 nan 0.000 0.450 284 K N 0.661 121.014 120.400 -0.077 0.000 2.209 284 K HA -0.136 4.182 4.320 -0.005 0.000 0.204 284 K C 1.984 178.548 176.600 -0.059 0.000 1.048 284 K CA 1.679 57.913 56.287 -0.090 0.000 0.940 284 K CB -0.552 31.758 32.500 -0.317 0.000 0.729 284 K HN 0.398 nan 8.250 nan 0.000 0.451 285 L N 1.331 122.507 121.223 -0.079 0.000 2.191 285 L HA -0.137 4.201 4.340 -0.005 0.000 0.212 285 L C 2.333 179.162 176.870 -0.069 0.000 1.103 285 L CA 0.500 55.297 54.840 -0.071 0.000 0.769 285 L CB -0.332 41.685 42.059 -0.071 0.000 0.908 285 L HN 0.044 nan 8.230 nan 0.000 0.438 286 V N -0.517 119.354 119.914 -0.073 0.000 2.346 286 V HA -0.209 3.909 4.120 -0.005 0.000 0.244 286 V C 2.467 178.483 176.094 -0.131 0.000 1.037 286 V CA 1.447 63.664 62.300 -0.139 0.000 1.029 286 V CB -0.410 31.322 31.823 -0.152 0.000 0.663 286 V HN 0.361 nan 8.190 nan 0.000 0.454 287 K N -0.162 120.205 120.400 -0.055 0.000 2.209 287 K HA -0.245 4.073 4.320 -0.005 0.000 0.204 287 K C 2.234 178.818 176.600 -0.027 0.000 1.048 287 K CA 1.419 57.692 56.287 -0.023 0.000 0.940 287 K CB -0.150 32.368 32.500 0.030 0.000 0.729 287 K HN 0.498 nan 8.250 nan 0.000 0.451 288 Q N 0.681 120.462 119.800 -0.030 0.000 2.181 288 Q HA -0.143 4.194 4.340 -0.005 0.000 0.205 288 Q C 1.527 177.500 176.000 -0.044 0.000 0.980 288 Q CA 1.599 57.385 55.803 -0.028 0.000 0.862 288 Q CB 0.281 29.000 28.738 -0.033 0.000 0.905 288 Q HN 0.265 nan 8.270 nan 0.000 0.429 289 V N -3.620 116.249 119.914 -0.074 0.000 3.432 289 V HA 0.369 4.486 4.120 -0.005 0.000 0.298 289 V C 0.220 176.254 176.094 -0.100 0.000 1.464 289 V CA -0.116 62.135 62.300 -0.082 0.000 1.046 289 V CB 0.958 32.725 31.823 -0.093 0.000 0.887 289 V HN 0.091 nan 8.190 nan 0.000 0.441 290 S N 0.555 116.191 115.700 -0.105 0.000 2.638 290 S HA 0.565 5.032 4.470 -0.005 0.000 0.298 290 S C 0.444 175.044 174.600 0.000 0.000 1.111 290 S CA -0.654 57.500 58.200 -0.077 0.000 1.027 290 S CB 1.757 64.861 63.200 -0.160 0.000 1.064 290 S HN 0.427 nan 8.310 nan 0.000 0.525 291 K N 1.393 121.821 120.400 0.048 0.000 2.413 291 K HA 0.252 4.569 4.320 -0.005 0.000 0.204 291 K C -0.350 176.292 176.600 0.071 0.000 1.041 291 K CA -0.235 56.079 56.287 0.044 0.000 1.082 291 K CB 0.472 32.991 32.500 0.030 0.000 0.871 291 K HN 0.336 nan 8.250 nan 0.000 0.535 292 K N 1.152 121.632 120.400 0.133 0.000 2.238 292 K HA 0.426 4.743 4.320 -0.005 0.000 0.239 292 K C -2.774 173.915 176.600 0.149 0.000 0.987 292 K CA -2.561 53.812 56.287 0.144 0.000 0.857 292 K CB 0.752 33.375 32.500 0.204 0.000 1.154 292 K HN -0.261 nan 8.250 nan 0.000 0.439 293 P HA 0.069 nan 4.420 nan 0.000 0.264 293 P C -0.701 176.672 177.300 0.121 0.000 1.193 293 P CA -0.034 63.106 63.100 0.067 0.000 0.763 293 P CB 0.513 32.223 31.700 0.017 0.000 0.810 294 V N 4.720 124.694 119.914 0.101 0.000 2.715 294 V HA 0.647 4.764 4.120 -0.005 0.000 0.310 294 V C 0.018 176.157 176.094 0.074 0.000 1.054 294 V CA -0.568 61.815 62.300 0.138 0.000 0.928 294 V CB 1.621 33.512 31.823 0.113 0.000 1.007 294 V HN 0.370 nan 8.190 nan 0.000 0.437 295 L N 1.661 122.943 121.223 0.098 0.000 2.466 295 L HA 1.090 5.427 4.340 -0.005 0.000 0.258 295 L C -0.459 176.495 176.870 0.139 0.000 0.973 295 L CA -0.292 54.591 54.840 0.071 0.000 0.826 295 L CB 2.207 44.254 42.059 -0.020 0.000 1.372 295 L HN 0.728 nan 8.230 nan 0.000 0.409 296 G N 1.767 110.664 108.800 0.162 0.000 2.711 296 G HA2 0.579 4.536 3.960 -0.005 0.000 0.288 296 G HA3 0.579 4.536 3.960 -0.005 0.000 0.288 296 G C -0.546 174.509 174.900 0.257 0.000 1.451 296 G CA -0.180 45.030 45.100 0.183 0.000 1.186 296 G HN 1.276 nan 8.290 nan 0.000 0.560 297 V N 0.898 120.943 119.914 0.218 0.000 3.178 297 V HA 0.763 4.881 4.120 -0.005 0.000 0.306 297 V C 0.972 177.103 176.094 0.061 0.000 1.107 297 V CA 0.696 63.125 62.300 0.216 0.000 1.195 297 V CB 1.550 33.468 31.823 0.158 0.000 0.993 297 V HN 1.733 nan 8.190 nan 0.000 0.493 298 G N 1.856 110.547 108.800 -0.181 0.000 5.413 298 G HA2 0.239 4.196 3.960 -0.005 0.000 0.206 298 G HA3 0.239 4.196 3.960 -0.005 0.000 0.206 298 G C 0.226 174.798 174.900 -0.548 0.000 0.794 298 G CA -0.125 44.670 45.100 -0.508 0.000 0.751 298 G HN 1.126 nan 8.290 nan 0.000 0.334 299 R N -0.454 119.925 120.500 -0.202 0.000 3.333 299 R HA -0.214 4.123 4.340 -0.005 0.000 0.256 299 R C -0.732 175.518 176.300 -0.083 0.000 1.010 299 R CA 0.237 56.300 56.100 -0.061 0.000 0.680 299 R CB -1.632 28.682 30.300 0.024 0.000 1.102 299 R HN 0.412 nan 8.270 nan 0.000 0.440 300 Y N -0.276 120.135 120.300 0.186 0.000 2.480 300 Y HA 0.057 4.604 4.550 -0.004 0.000 0.341 300 Y C 1.832 177.846 175.900 0.190 0.000 1.031 300 Y CA 0.664 58.870 58.100 0.177 0.000 1.295 300 Y CB 1.127 39.688 38.460 0.168 0.000 1.162 300 Y HN 0.249 nan 8.280 nan 0.000 0.523 301 T N -2.825 111.901 114.554 0.288 0.000 2.966 301 T HA 0.087 4.434 4.350 -0.005 0.000 0.254 301 T C -0.042 174.761 174.700 0.171 0.000 0.961 301 T CA -0.205 62.024 62.100 0.214 0.000 0.915 301 T CB 0.231 69.184 68.868 0.143 0.000 1.186 301 T HN 0.360 nan 8.240 nan 0.000 0.505 302 D N 2.744 123.245 120.400 0.169 0.000 2.274 302 D HA 0.381 5.018 4.640 -0.005 0.000 0.239 302 D C -1.902 174.443 176.300 0.074 0.000 1.104 302 D CA -2.580 51.483 54.000 0.105 0.000 0.840 302 D CB 2.048 42.906 40.800 0.097 0.000 1.100 302 D HN -0.074 nan 8.370 nan 0.000 0.477 303 P HA -0.108 nan 4.420 nan 0.000 0.218 303 P C 0.960 178.174 177.300 -0.143 0.000 1.148 303 P CA 0.769 63.766 63.100 -0.171 0.000 0.822 303 P CB 0.448 31.868 31.700 -0.467 0.000 0.784 304 E N -0.349 119.832 120.200 -0.032 0.000 2.106 304 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 304 E C 1.890 178.516 176.600 0.045 0.000 0.984 304 E CA 1.175 57.608 56.400 0.055 0.000 0.806 304 E CB -0.302 29.432 29.700 0.056 0.000 0.750 304 E HN 0.134 nan 8.360 nan 0.000 0.458 305 K N 0.563 120.999 120.400 0.060 0.000 2.116 305 K HA 0.058 4.376 4.320 -0.005 0.000 0.203 305 K C 2.095 178.689 176.600 -0.011 0.000 1.052 305 K CA 0.821 57.162 56.287 0.091 0.000 0.952 305 K CB -0.162 32.466 32.500 0.213 0.000 0.729 305 K HN 0.017 nan 8.250 nan 0.000 0.446 306 M N 0.504 120.070 119.600 -0.056 0.000 2.108 306 M HA -0.131 4.346 4.480 -0.005 0.000 0.261 306 M C 2.016 178.211 176.300 -0.176 0.000 1.066 306 M CA 1.837 57.022 55.300 -0.191 0.000 1.107 306 M CB -0.527 31.980 32.600 -0.156 0.000 1.356 306 M HN 0.247 nan 8.290 nan 0.000 0.406 307 I N -2.361 118.154 120.570 -0.090 0.000 2.676 307 I HA -0.116 4.051 4.170 -0.005 0.000 0.259 307 I C 2.127 178.198 176.117 -0.077 0.000 1.194 307 I CA 1.247 62.510 61.300 -0.061 0.000 1.473 307 I CB -0.645 37.383 38.000 0.045 0.000 1.096 307 I HN 0.336 nan 8.210 nan 0.000 0.443 308 E N 2.537 122.699 120.200 -0.064 0.000 2.047 308 E HA -0.229 4.118 4.350 -0.005 0.000 0.191 308 E C 2.371 178.873 176.600 -0.163 0.000 0.987 308 E CA 2.186 58.539 56.400 -0.077 0.000 0.799 308 E CB -0.210 29.487 29.700 -0.006 0.000 0.752 308 E HN 0.802 nan 8.360 nan 0.000 0.449 309 I N -1.544 118.950 120.570 -0.127 0.000 2.315 309 I HA -0.160 4.007 4.170 -0.005 0.000 0.248 309 I C 2.143 178.144 176.117 -0.192 0.000 1.117 309 I CA 0.779 62.008 61.300 -0.118 0.000 1.404 309 I CB -0.305 37.678 38.000 -0.029 0.000 1.071 309 I HN -0.074 nan 8.210 nan 0.000 0.419 310 V N 2.346 122.155 119.914 -0.176 0.000 2.283 310 V HA -0.224 3.893 4.120 -0.005 0.000 0.243 310 V C 2.994 178.995 176.094 -0.155 0.000 1.039 310 V CA 2.596 64.805 62.300 -0.152 0.000 1.016 310 V CB -1.158 30.576 31.823 -0.148 0.000 0.650 310 V HN 0.712 nan 8.190 nan 0.000 0.449 311 T N -1.741 112.720 114.554 -0.154 0.000 2.867 311 T HA -0.191 4.156 4.350 -0.005 0.000 0.268 311 T C 1.646 176.228 174.700 -0.197 0.000 1.057 311 T CA 1.196 63.213 62.100 -0.138 0.000 1.136 311 T CB -0.326 68.482 68.868 -0.099 0.000 0.874 311 T HN 0.417 nan 8.240 nan 0.000 0.466 312 K N 0.905 121.104 120.400 -0.336 0.000 2.487 312 K HA 0.284 4.601 4.320 -0.005 0.000 0.192 312 K C 1.388 177.694 176.600 -0.491 0.000 1.027 312 K CA 0.327 56.308 56.287 -0.510 0.000 1.054 312 K CB -0.130 31.825 32.500 -0.909 0.000 0.824 312 K HN 0.565 nan 8.250 nan 0.000 0.510 313 G N 1.159 109.782 108.800 -0.296 0.000 2.176 313 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.252 313 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.252 313 G C 0.257 175.184 174.900 0.045 0.000 1.024 313 G CA 0.106 45.139 45.100 -0.112 0.000 0.755 313 G HN 0.257 nan 8.290 nan 0.000 0.507 314 Y N -0.543 119.737 120.300 -0.033 0.000 2.448 314 Y HA 0.588 5.136 4.550 -0.005 0.000 0.289 314 Y C 1.648 177.534 175.900 -0.023 0.000 1.114 314 Y CA 0.238 58.324 58.100 -0.024 0.000 1.235 314 Y CB 0.103 38.554 38.460 -0.015 0.000 1.045 314 Y HN 0.964 nan 8.280 nan 0.000 0.554 315 A N -0.889 121.990 122.820 0.098 0.000 2.612 315 A HA 0.486 4.803 4.320 -0.005 0.000 0.293 315 A C -0.301 177.269 177.584 -0.022 0.000 1.075 315 A CA -0.458 51.601 52.037 0.037 0.000 0.680 315 A CB 0.530 19.544 19.000 0.024 0.000 1.279 315 A HN 0.084 nan 8.150 nan 0.000 0.411 316 D N -0.153 120.233 120.400 -0.025 0.000 2.388 316 D HA 0.239 4.876 4.640 -0.005 0.000 0.208 316 D C 0.103 176.353 176.300 -0.083 0.000 1.035 316 D CA 1.044 55.014 54.000 -0.049 0.000 0.875 316 D CB 0.679 41.464 40.800 -0.024 0.000 0.984 316 D HN 0.484 nan 8.370 nan 0.000 0.508 317 I N 1.310 121.831 120.570 -0.081 0.000 2.828 317 I HA 0.219 4.386 4.170 -0.005 0.000 0.302 317 I C -0.722 175.342 176.117 -0.088 0.000 1.101 317 I CA -0.953 60.286 61.300 -0.101 0.000 1.031 317 I CB 3.059 40.998 38.000 -0.101 0.000 1.231 317 I HN -0.289 nan 8.210 nan 0.000 0.427 318 I N 3.558 124.067 120.570 -0.102 0.000 2.291 318 I HA 0.308 4.475 4.170 -0.005 0.000 0.290 318 I C 0.631 176.887 176.117 0.232 0.000 1.050 318 I CA -0.078 61.203 61.300 -0.032 0.000 1.245 318 I CB 0.366 38.255 38.000 -0.185 0.000 1.405 318 I HN 0.588 nan 8.210 nan 0.000 0.478 319 G N 5.633 114.606 108.800 0.287 0.000 2.332 319 G HA2 0.518 4.476 3.960 -0.005 0.000 0.310 319 G HA3 0.518 4.476 3.960 -0.005 0.000 0.310 319 G C -0.789 174.363 174.900 0.419 0.000 1.123 319 G CA -0.109 45.234 45.100 0.405 0.000 0.873 319 G HN 0.661 nan 8.290 nan 0.000 0.460 320 C N 0.730 120.264 119.300 0.391 0.000 2.994 320 C HA 0.839 5.296 4.460 -0.005 0.000 0.305 320 C C 1.020 176.054 174.990 0.074 0.000 1.251 320 C CA 0.259 59.438 59.018 0.269 0.000 1.478 320 C CB 1.528 29.500 27.740 0.388 0.000 1.922 320 C HN 1.006 nan 8.230 nan 0.000 0.472 321 A N 1.497 124.317 122.820 0.000 0.000 1.878 321 A HA 0.303 4.621 4.320 -0.005 0.000 0.188 321 A C 1.848 179.237 177.584 -0.326 0.000 2.104 321 A CA -0.101 51.823 52.037 -0.187 0.000 1.140 321 A CB -0.392 18.541 19.000 -0.112 0.000 1.057 321 A HN 0.785 nan 8.150 nan 0.000 0.646 322 R N 0.385 120.773 120.500 -0.186 0.000 2.083 322 R HA -0.090 4.247 4.340 -0.005 0.000 0.237 322 R C -0.914 175.358 176.300 -0.048 0.000 1.137 322 R CA 2.054 58.075 56.100 -0.131 0.000 0.951 322 R CB -1.419 28.847 30.300 -0.058 0.000 0.851 322 R HN 0.357 nan 8.270 nan 0.000 0.434 323 P HA -0.171 nan 4.420 nan 0.000 0.219 323 P C 1.194 178.580 177.300 0.143 0.000 1.146 323 P CA 1.744 64.923 63.100 0.131 0.000 0.808 323 P CB 0.036 31.883 31.700 0.244 0.000 0.779 324 S N -1.871 113.817 115.700 -0.020 0.000 2.461 324 S HA -0.011 4.456 4.470 -0.005 0.000 0.228 324 S C 1.847 176.399 174.600 -0.080 0.000 1.005 324 S CA 0.534 58.624 58.200 -0.183 0.000 0.942 324 S CB -1.228 61.428 63.200 -0.906 0.000 0.776 324 S HN 0.059 nan 8.310 nan 0.000 0.514 325 I N 1.759 122.300 120.570 -0.049 0.000 2.333 325 I HA 0.033 4.201 4.170 -0.005 0.000 0.246 325 I C 3.021 179.181 176.117 0.072 0.000 1.106 325 I CA 0.950 62.286 61.300 0.060 0.000 1.411 325 I CB -0.525 37.471 38.000 -0.007 0.000 1.082 325 I HN 0.417 nan 8.210 nan 0.000 0.420 326 A N -0.674 122.170 122.820 0.039 0.000 1.930 326 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 326 A C 0.960 178.565 177.584 0.035 0.000 1.175 326 A CA 1.496 53.547 52.037 0.024 0.000 0.627 326 A CB -0.104 18.901 19.000 0.009 0.000 0.815 326 A HN 0.373 nan 8.150 nan 0.000 0.443 327 D N -2.475 117.986 120.400 0.101 0.000 2.330 327 D HA 0.340 4.977 4.640 -0.005 0.000 0.249 327 D C -2.475 174.001 176.300 0.292 0.000 1.306 327 D CA -1.617 52.478 54.000 0.158 0.000 0.956 327 D CB 1.274 42.151 40.800 0.129 0.000 1.261 327 D HN -0.106 nan 8.370 nan 0.000 0.544 328 P HA -0.018 nan 4.420 nan 0.000 0.221 328 P C 0.635 178.219 177.300 0.473 0.000 1.145 328 P CA 0.782 64.089 63.100 0.346 0.000 0.795 328 P CB 0.056 31.903 31.700 0.245 0.000 0.775 329 F N -1.863 118.178 119.950 0.152 0.000 2.668 329 F HA 0.234 4.758 4.527 -0.004 0.000 0.297 329 F C 1.749 177.517 175.800 -0.052 0.000 1.124 329 F CA -0.430 57.598 58.000 0.047 0.000 1.353 329 F CB -0.911 38.113 39.000 0.040 0.000 0.992 329 F HN -0.168 nan 8.300 nan 0.000 0.524 330 L N 1.024 122.297 121.223 0.082 0.000 2.013 330 L HA -0.168 4.169 4.340 -0.005 0.000 0.212 330 L C -0.539 176.046 176.870 -0.474 0.000 1.073 330 L CA 1.933 56.714 54.840 -0.099 0.000 0.753 330 L CB -0.998 41.082 42.059 0.035 0.000 0.890 330 L HN 0.049 nan 8.230 nan 0.000 0.432 331 P HA -0.233 nan 4.420 nan 0.000 0.215 331 P C 1.307 178.337 177.300 -0.450 0.000 1.157 331 P CA 1.385 63.725 63.100 -1.267 0.000 0.868 331 P CB -0.051 30.788 31.700 -1.434 0.000 0.788 332 Q N 0.159 119.769 119.800 -0.316 0.000 2.124 332 Q HA -0.197 4.140 4.340 -0.005 0.000 0.202 332 Q C 1.886 177.837 176.000 -0.083 0.000 0.977 332 Q CA 1.635 57.356 55.803 -0.136 0.000 0.850 332 Q CB -0.222 28.478 28.738 -0.063 0.000 0.901 332 Q HN 0.181 nan 8.270 nan 0.000 0.429 333 K N -0.569 119.796 120.400 -0.060 0.000 2.097 333 K HA -0.094 4.223 4.320 -0.005 0.000 0.205 333 K C 2.013 178.524 176.600 -0.150 0.000 1.050 333 K CA 1.294 57.541 56.287 -0.066 0.000 0.938 333 K CB 0.104 32.602 32.500 -0.003 0.000 0.718 333 K HN 0.073 nan 8.250 nan 0.000 0.442 334 V N 1.508 121.380 119.914 -0.070 0.000 2.379 334 V HA -0.209 3.908 4.120 -0.005 0.000 0.245 334 V C 2.276 178.416 176.094 0.077 0.000 1.044 334 V CA 1.677 64.025 62.300 0.079 0.000 1.036 334 V CB -0.327 31.663 31.823 0.279 0.000 0.664 334 V HN 0.371 nan 8.190 nan 0.000 0.453 335 E N 0.073 120.273 120.200 -0.001 0.000 2.118 335 E HA -0.273 4.074 4.350 -0.005 0.000 0.195 335 E C 2.039 178.468 176.600 -0.284 0.000 0.992 335 E CA 1.413 57.550 56.400 -0.437 0.000 0.804 335 E CB -0.007 29.315 29.700 -0.630 0.000 0.741 335 E HN 0.684 nan 8.360 nan 0.000 0.458 336 Q N -1.302 118.375 119.800 -0.205 0.000 2.360 336 Q HA 0.131 4.468 4.340 -0.005 0.000 0.202 336 Q C 0.929 176.803 176.000 -0.209 0.000 0.915 336 Q CA 0.369 56.069 55.803 -0.171 0.000 0.943 336 Q CB 1.012 29.678 28.738 -0.120 0.000 1.064 336 Q HN 0.461 nan 8.270 nan 0.000 0.511 337 G N 2.012 110.598 108.800 -0.355 0.000 2.162 337 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.260 337 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.260 337 G C 0.212 174.678 174.900 -0.724 0.000 0.976 337 G CA -0.105 44.634 45.100 -0.602 0.000 0.655 337 G HN 0.303 nan 8.290 nan 0.000 0.533 338 R N 0.278 120.478 120.500 -0.500 0.000 4.496 338 R HA 0.352 4.690 4.340 -0.005 0.000 0.211 338 R C 1.042 177.206 176.300 -0.227 0.000 1.738 338 R CA -0.285 55.658 56.100 -0.262 0.000 1.528 338 R CB -0.377 29.851 30.300 -0.119 0.000 1.414 338 R HN 0.570 nan 8.270 nan 0.000 0.812 339 Y N 0.742 121.084 120.300 0.070 0.000 2.274 339 Y HA -0.231 4.316 4.550 -0.005 0.000 0.290 339 Y C 2.150 178.090 175.900 0.067 0.000 1.145 339 Y CA 1.044 59.187 58.100 0.072 0.000 1.203 339 Y CB 0.005 38.514 38.460 0.083 0.000 0.984 339 Y HN 0.414 nan 8.280 nan 0.000 0.533 340 D N -0.893 119.610 120.400 0.172 0.000 2.363 340 D HA -0.122 4.515 4.640 -0.005 0.000 0.226 340 D C 0.603 176.975 176.300 0.120 0.000 1.020 340 D CA 0.763 54.839 54.000 0.126 0.000 0.892 340 D CB -0.322 40.529 40.800 0.085 0.000 0.900 340 D HN 0.307 nan 8.370 nan 0.000 0.531 341 D N 0.162 120.634 120.400 0.120 0.000 2.349 341 D HA 0.171 4.808 4.640 -0.005 0.000 0.214 341 D C 0.617 177.060 176.300 0.238 0.000 1.063 341 D CA -0.225 53.872 54.000 0.162 0.000 0.847 341 D CB 0.678 41.536 40.800 0.097 0.000 0.933 341 D HN 0.333 nan 8.370 nan 0.000 0.513 342 I N 1.473 122.154 120.570 0.185 0.000 2.517 342 I HA 0.027 4.194 4.170 -0.005 0.000 0.285 342 I C 0.969 177.142 176.117 0.093 0.000 1.106 342 I CA -0.035 61.347 61.300 0.136 0.000 1.402 342 I CB 0.605 38.679 38.000 0.123 0.000 1.399 342 I HN -0.405 nan 8.210 nan 0.000 0.535 343 R N 6.484 126.944 120.500 -0.067 0.000 2.296 343 R HA 0.323 4.661 4.340 -0.005 0.000 0.327 343 R C -0.991 175.213 176.300 -0.160 0.000 1.137 343 R CA -0.498 55.358 56.100 -0.406 0.000 1.020 343 R CB 0.401 30.341 30.300 -0.600 0.000 1.110 343 R HN 0.446 nan 8.270 nan 0.000 0.499 344 V N 5.050 124.911 119.914 -0.088 0.000 2.521 344 V HA -0.041 4.076 4.120 -0.005 0.000 0.286 344 V C 0.897 177.039 176.094 0.079 0.000 1.034 344 V CA -0.651 61.647 62.300 -0.003 0.000 1.045 344 V CB 0.696 32.452 31.823 -0.112 0.000 0.974 344 V HN 0.830 nan 8.190 nan 0.000 0.480 345 C N 6.991 126.347 119.300 0.095 0.000 2.642 345 C HA 0.211 4.668 4.460 -0.005 0.000 0.420 345 C C 1.799 176.884 174.990 0.158 0.000 1.349 345 C CA -0.150 58.921 59.018 0.088 0.000 1.821 345 C CB -1.224 26.557 27.740 0.069 0.000 2.637 345 C HN 0.932 nan 8.230 nan 0.000 0.605 346 I N 3.569 124.177 120.570 0.064 0.000 3.793 346 I HA 0.317 4.484 4.170 -0.005 0.000 0.315 346 I C 1.421 177.528 176.117 -0.017 0.000 1.275 346 I CA 0.610 61.916 61.300 0.010 0.000 1.214 346 I CB -0.853 37.031 38.000 -0.194 0.000 1.018 346 I HN 0.945 nan 8.210 nan 0.000 0.439 347 G N 2.416 111.215 108.800 -0.002 0.000 2.295 347 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.287 347 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.287 347 G C 0.765 175.686 174.900 0.036 0.000 1.055 347 G CA 0.427 45.541 45.100 0.024 0.000 0.922 347 G HN 0.836 nan 8.290 nan 0.000 0.503 348 C N -2.133 117.108 119.300 -0.099 0.000 2.514 348 C HA 0.296 4.753 4.460 -0.005 0.000 0.271 348 C C 1.640 176.660 174.990 0.049 0.000 1.399 348 C CA 0.284 59.235 59.018 -0.111 0.000 1.765 348 C CB -0.557 26.829 27.740 -0.589 0.000 1.893 348 C HN 0.793 nan 8.230 nan 0.000 0.531 349 N N 0.145 118.851 118.700 0.011 0.000 2.741 349 N HA -0.145 4.592 4.740 -0.005 0.000 0.251 349 N C 0.584 176.132 175.510 0.064 0.000 1.112 349 N CA 1.029 54.092 53.050 0.021 0.000 0.750 349 N CB -1.789 36.703 38.487 0.009 0.000 1.119 349 N HN 0.544 nan 8.380 nan 0.000 0.561 350 V N -0.299 119.659 119.914 0.072 0.000 2.515 350 V HA -0.260 3.857 4.120 -0.005 0.000 0.250 350 V C 2.485 178.634 176.094 0.092 0.000 1.058 350 V CA 1.864 64.240 62.300 0.127 0.000 1.064 350 V CB -0.633 31.259 31.823 0.115 0.000 0.675 350 V HN 0.768 nan 8.190 nan 0.000 0.461 351 C N -0.154 119.176 119.300 0.051 0.000 2.432 351 C HA -0.123 4.334 4.460 -0.005 0.000 0.277 351 C C 2.421 177.467 174.990 0.093 0.000 1.249 351 C CA 0.517 59.566 59.018 0.051 0.000 1.725 351 C CB -1.435 26.314 27.740 0.014 0.000 2.028 351 C HN 0.495 nan 8.230 nan 0.000 0.477 352 I N 3.100 123.724 120.570 0.091 0.000 2.286 352 I HA -0.187 3.980 4.170 -0.005 0.000 0.248 352 I C 2.978 179.225 176.117 0.216 0.000 1.115 352 I CA 1.983 63.384 61.300 0.168 0.000 1.392 352 I CB -0.466 37.553 38.000 0.032 0.000 1.065 352 I HN 0.592 nan 8.210 nan 0.000 0.418 353 S N 1.078 116.849 115.700 0.118 0.000 2.402 353 S HA -0.210 4.258 4.470 -0.005 0.000 0.233 353 S C 2.183 176.776 174.600 -0.012 0.000 1.030 353 S CA 0.856 59.085 58.200 0.049 0.000 1.003 353 S CB -0.320 62.840 63.200 -0.067 0.000 0.813 353 S HN 0.312 nan 8.310 nan 0.000 0.477 354 R N -0.046 120.485 120.500 0.051 0.000 2.092 354 R HA 0.004 4.341 4.340 -0.005 0.000 0.231 354 R C 1.814 178.139 176.300 0.041 0.000 1.119 354 R CA 1.307 57.417 56.100 0.016 0.000 0.970 354 R CB -1.236 29.094 30.300 0.051 0.000 0.864 354 R HN 0.759 nan 8.270 nan 0.000 0.440 355 W N 2.434 123.721 121.300 -0.021 0.000 2.407 355 W HA -0.073 4.584 4.660 -0.005 0.000 0.305 355 W C 1.790 178.295 176.519 -0.022 0.000 1.196 355 W CA 0.977 58.313 57.345 -0.016 0.000 1.311 355 W CB 0.021 29.500 29.460 0.031 0.000 1.135 355 W HN -0.011 nan 8.180 nan 0.000 0.514 356 E N 0.571 120.795 120.200 0.039 0.000 2.085 356 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 356 E C 2.174 178.623 176.600 -0.251 0.000 0.994 356 E CA 1.877 58.229 56.400 -0.080 0.000 0.801 356 E CB -0.754 29.141 29.700 0.326 0.000 0.743 356 E HN 0.447 nan 8.360 nan 0.000 0.453 357 I N 0.243 120.575 120.570 -0.398 0.000 2.361 357 I HA -0.162 4.006 4.170 -0.005 0.000 0.251 357 I C 0.924 176.830 176.117 -0.352 0.000 1.133 357 I CA 0.998 61.963 61.300 -0.558 0.000 1.413 357 I CB -0.250 37.383 38.000 -0.611 0.000 1.073 357 I HN 0.140 nan 8.210 nan 0.000 0.424 358 G N 0.222 108.756 108.800 -0.443 0.000 3.081 358 G HA2 0.148 4.105 3.960 -0.005 0.000 0.603 358 G HA3 0.148 4.105 3.960 -0.005 0.000 0.603 358 G C 0.437 175.177 174.900 -0.266 0.000 1.106 358 G CA -0.238 44.527 45.100 -0.559 0.000 1.001 358 G HN 0.772 nan 8.290 nan 0.000 0.445 359 G N 2.359 111.038 108.800 -0.202 0.000 2.659 359 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.202 359 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.202 359 G C -0.675 174.194 174.900 -0.052 0.000 1.186 359 G CA 0.644 45.686 45.100 -0.096 0.000 0.783 359 G HN 1.628 nan 8.290 nan 0.000 0.521 360 P HA 0.375 nan 4.420 nan 0.000 0.269 360 P C -2.579 174.726 177.300 0.009 0.000 1.209 360 P CA -0.677 62.403 63.100 -0.035 0.000 0.776 360 P CB 0.761 32.427 31.700 -0.058 0.000 0.876 361 P HA 0.141 nan 4.420 nan 0.000 0.274 361 P C 0.175 177.516 177.300 0.068 0.000 1.237 361 P CA -0.409 62.760 63.100 0.114 0.000 0.793 361 P CB 0.611 32.343 31.700 0.054 0.000 0.977 362 M N 3.068 122.760 119.600 0.155 0.000 2.248 362 M HA 0.282 4.759 4.480 -0.005 0.000 0.337 362 M C -0.411 175.888 176.300 -0.003 0.000 1.121 362 M CA 0.320 55.674 55.300 0.089 0.000 1.155 362 M CB -0.181 32.492 32.600 0.120 0.000 1.514 362 M HN 0.331 nan 8.290 nan 0.000 0.452 363 I N 2.092 122.657 120.570 -0.008 0.000 2.865 363 I HA 0.650 4.817 4.170 -0.005 0.000 0.302 363 I C -1.647 174.472 176.117 0.004 0.000 1.140 363 I CA -0.972 60.307 61.300 -0.035 0.000 1.021 363 I CB 1.991 39.954 38.000 -0.062 0.000 1.233 363 I HN 0.808 nan 8.210 nan 0.000 0.427 364 C N 3.271 122.580 119.300 0.015 0.000 2.441 364 C HA 0.507 4.964 4.460 -0.005 0.000 0.318 364 C C 1.522 176.537 174.990 0.040 0.000 1.222 364 C CA 0.058 59.090 59.018 0.023 0.000 1.474 364 C CB 1.483 29.241 27.740 0.030 0.000 2.125 364 C HN 1.006 nan 8.230 nan 0.000 0.479 365 T N 2.346 116.908 114.554 0.014 0.000 2.833 365 T HA -0.135 4.212 4.350 -0.005 0.000 0.269 365 T C 1.702 176.494 174.700 0.155 0.000 1.054 365 T CA 1.561 63.678 62.100 0.028 0.000 1.135 365 T CB -0.038 68.762 68.868 -0.113 0.000 0.869 365 T HN 0.758 nan 8.240 nan 0.000 0.466 366 Q N 0.623 120.479 119.800 0.093 0.000 2.134 366 Q HA 0.133 4.470 4.340 -0.005 0.000 0.195 366 Q C 0.961 176.966 176.000 0.009 0.000 0.958 366 Q CA 0.628 56.458 55.803 0.045 0.000 0.840 366 Q CB -0.156 28.554 28.738 -0.047 0.000 0.918 366 Q HN 0.332 nan 8.270 nan 0.000 0.467 367 N N 0.476 119.191 118.700 0.024 0.000 2.609 367 N HA 0.239 4.976 4.740 -0.005 0.000 0.234 367 N C -0.126 175.413 175.510 0.049 0.000 1.001 367 N CA 0.016 53.085 53.050 0.032 0.000 0.926 367 N CB 1.132 39.640 38.487 0.036 0.000 1.130 367 N HN 0.032 nan 8.380 nan 0.000 0.510 368 A N 2.112 124.949 122.820 0.029 0.000 2.216 368 A HA -0.082 4.235 4.320 -0.005 0.000 0.214 368 A C 1.704 179.331 177.584 0.072 0.000 1.160 368 A CA 1.601 53.672 52.037 0.056 0.000 0.725 368 A CB -0.595 18.407 19.000 0.002 0.000 0.784 368 A HN 0.711 nan 8.150 nan 0.000 0.472 369 T N -3.114 111.448 114.554 0.012 0.000 3.065 369 T HA 0.462 4.809 4.350 -0.005 0.000 0.252 369 T C 0.883 175.635 174.700 0.087 0.000 1.099 369 T CA 0.433 62.620 62.100 0.145 0.000 1.063 369 T CB -0.384 68.562 68.868 0.130 0.000 0.948 369 T HN 0.620 nan 8.240 nan 0.000 0.506 370 A N 0.938 123.801 122.820 0.071 0.000 2.515 370 A HA 0.523 4.841 4.320 -0.005 0.000 0.263 370 A C 1.699 179.233 177.584 -0.084 0.000 1.096 370 A CA 0.260 52.342 52.037 0.075 0.000 0.769 370 A CB -1.310 17.742 19.000 0.087 0.000 1.040 370 A HN 1.452 nan 8.150 nan 0.000 0.505 371 G N 1.986 110.663 108.800 -0.205 0.000 2.194 371 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.236 371 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.236 371 G C 0.421 174.918 174.900 -0.672 0.000 0.987 371 G CA 0.457 45.099 45.100 -0.762 0.000 0.635 371 G HN 0.700 nan 8.290 nan 0.000 0.520 372 E N 0.246 120.235 120.200 -0.352 0.000 2.511 372 E HA 0.202 4.549 4.350 -0.005 0.000 0.209 372 E C 1.791 178.250 176.600 -0.236 0.000 0.986 372 E CA 0.656 56.826 56.400 -0.384 0.000 0.974 372 E CB 0.111 29.569 29.700 -0.403 0.000 1.030 372 E HN 0.576 nan 8.360 nan 0.000 0.490 373 E N 0.787 120.947 120.200 -0.067 0.000 2.049 373 E HA -0.225 4.122 4.350 -0.005 0.000 0.198 373 E C 1.778 178.404 176.600 0.043 0.000 1.007 373 E CA 1.611 58.036 56.400 0.042 0.000 0.809 373 E CB -0.398 29.363 29.700 0.101 0.000 0.749 373 E HN 0.347 nan 8.360 nan 0.000 0.450 374 Y N 1.342 121.605 120.300 -0.062 0.000 2.153 374 Y HA -0.092 4.455 4.550 -0.005 0.000 0.289 374 Y C 2.380 178.234 175.900 -0.077 0.000 1.119 374 Y CA 1.868 59.950 58.100 -0.031 0.000 1.116 374 Y CB -0.003 38.470 38.460 0.022 0.000 1.004 374 Y HN -0.082 nan 8.280 nan 0.000 0.501 375 R N 0.111 120.518 120.500 -0.155 0.000 2.148 375 R HA -0.037 4.301 4.340 -0.005 0.000 0.227 375 R C 1.625 177.767 176.300 -0.263 0.000 1.103 375 R CA 1.716 57.680 56.100 -0.227 0.000 0.983 375 R CB -0.370 29.834 30.300 -0.161 0.000 0.874 375 R HN 0.296 nan 8.270 nan 0.000 0.451 376 R N -0.394 119.875 120.500 -0.384 0.000 2.373 376 R HA 0.177 4.514 4.340 -0.005 0.000 0.221 376 R C 0.478 176.612 176.300 -0.276 0.000 0.893 376 R CA 0.419 56.229 56.100 -0.483 0.000 1.049 376 R CB 1.211 30.792 30.300 -1.198 0.000 1.119 376 R HN 0.481 nan 8.270 nan 0.000 0.535 377 G N 1.279 109.983 108.800 -0.159 0.000 2.176 377 G HA2 -0.203 3.755 3.960 -0.005 0.000 0.252 377 G HA3 -0.203 3.755 3.960 -0.005 0.000 0.252 377 G C -0.693 174.363 174.900 0.261 0.000 1.024 377 G CA -0.128 44.995 45.100 0.039 0.000 0.755 377 G HN 0.170 nan 8.290 nan 0.000 0.507 378 W N 1.091 122.407 121.300 0.026 0.000 2.342 378 W HA 0.555 5.212 4.660 -0.006 0.000 0.310 378 W C 0.547 177.073 176.519 0.012 0.000 1.128 378 W CA -1.593 55.775 57.345 0.038 0.000 1.322 378 W CB 0.201 29.697 29.460 0.060 0.000 1.251 378 W HN 0.215 nan 8.180 nan 0.000 0.439 379 H N 6.408 125.532 119.070 0.090 0.000 2.502 379 H HA 0.155 4.708 4.556 -0.005 0.000 0.327 379 H C -1.314 173.906 175.328 -0.180 0.000 1.099 379 H CA -1.859 54.165 56.048 -0.040 0.000 1.323 379 H CB 1.981 31.681 29.762 -0.102 0.000 1.450 379 H HN 0.116 nan 8.280 nan 0.000 0.502 380 P HA -0.082 nan 4.420 nan 0.000 0.223 380 P C 0.341 177.542 177.300 -0.166 0.000 1.151 380 P CA 1.039 64.085 63.100 -0.090 0.000 0.787 380 P CB 0.703 32.368 31.700 -0.059 0.000 0.788 381 E N -0.621 119.489 120.200 -0.150 0.000 2.562 381 E HA 0.183 4.530 4.350 -0.005 0.000 0.214 381 E C 0.222 176.581 176.600 -0.400 0.000 0.979 381 E CA 0.110 56.329 56.400 -0.302 0.000 1.002 381 E CB 0.858 30.195 29.700 -0.604 0.000 1.048 381 E HN 0.379 nan 8.360 nan 0.000 0.488 382 K N 0.729 120.776 120.400 -0.588 0.000 2.413 382 K HA 0.469 4.786 4.320 -0.005 0.000 0.257 382 K C -0.972 175.263 176.600 -0.608 0.000 0.946 382 K CA -0.456 55.531 56.287 -0.501 0.000 0.823 382 K CB 1.443 33.624 32.500 -0.532 0.000 1.109 382 K HN -0.206 nan 8.250 nan 0.000 0.427 383 F N 1.122 121.039 119.950 -0.055 0.000 2.520 383 F HA 0.414 4.938 4.527 -0.005 0.000 0.322 383 F C 0.520 176.297 175.800 -0.037 0.000 1.103 383 F CA -1.100 56.871 58.000 -0.047 0.000 0.926 383 F CB 1.499 40.459 39.000 -0.067 0.000 1.154 383 F HN 0.308 nan 8.300 nan 0.000 0.453 384 R N 2.666 123.250 120.500 0.141 0.000 2.449 384 R HA 0.116 4.453 4.340 -0.005 0.000 0.296 384 R C -0.453 175.893 176.300 0.076 0.000 1.047 384 R CA -0.404 55.746 56.100 0.084 0.000 1.018 384 R CB 0.441 30.786 30.300 0.076 0.000 0.962 384 R HN 0.537 nan 8.270 nan 0.000 0.428 385 Q N 2.220 122.036 119.800 0.028 0.000 2.288 385 Q HA 0.060 4.397 4.340 -0.005 0.000 0.254 385 Q C -0.039 175.913 176.000 -0.079 0.000 0.932 385 Q CA 0.118 55.903 55.803 -0.030 0.000 0.902 385 Q CB 1.695 30.409 28.738 -0.039 0.000 1.203 385 Q HN 0.647 nan 8.270 nan 0.000 0.415 386 T N 0.992 115.418 114.554 -0.212 0.000 2.918 386 T HA 0.122 4.469 4.350 -0.005 0.000 0.302 386 T C 0.979 175.556 174.700 -0.205 0.000 1.045 386 T CA -0.202 61.716 62.100 -0.304 0.000 1.114 386 T CB 0.359 68.681 68.868 -0.911 0.000 0.965 386 T HN 0.613 nan 8.240 nan 0.000 0.540 387 K N 1.902 122.226 120.400 -0.127 0.000 2.358 387 K HA 0.186 4.503 4.320 -0.005 0.000 0.200 387 K C 0.336 176.892 176.600 -0.074 0.000 1.030 387 K CA -0.448 55.791 56.287 -0.080 0.000 1.097 387 K CB 0.043 32.521 32.500 -0.037 0.000 0.862 387 K HN 0.589 nan 8.250 nan 0.000 0.534 388 N N 0.483 119.126 118.700 -0.095 0.000 2.592 388 N HA 0.213 4.950 4.740 -0.005 0.000 0.292 388 N C -0.350 175.111 175.510 -0.082 0.000 1.260 388 N CA -0.994 52.025 53.050 -0.053 0.000 0.910 388 N CB 0.857 39.350 38.487 0.009 0.000 1.257 388 N HN -0.252 nan 8.380 nan 0.000 0.569 389 K N -0.800 119.585 120.400 -0.025 0.000 2.498 389 K HA 0.310 4.628 4.320 -0.005 0.000 0.207 389 K C -1.120 175.507 176.600 0.045 0.000 1.033 389 K CA -0.344 55.936 56.287 -0.013 0.000 1.138 389 K CB -0.359 32.139 32.500 -0.003 0.000 0.860 389 K HN 0.522 nan 8.250 nan 0.000 0.490 390 D N 1.007 121.467 120.400 0.099 0.000 2.472 390 D HA -0.026 4.611 4.640 -0.005 0.000 0.237 390 D C 0.094 176.512 176.300 0.196 0.000 1.141 390 D CA 0.443 54.538 54.000 0.160 0.000 0.875 390 D CB 0.709 41.642 40.800 0.222 0.000 1.192 390 D HN 0.179 nan 8.370 nan 0.000 0.450 391 S N -0.005 115.774 115.700 0.131 0.000 2.501 391 S HA 0.715 5.182 4.470 -0.005 0.000 0.301 391 S C -0.509 174.140 174.600 0.082 0.000 1.096 391 S CA -0.903 57.377 58.200 0.134 0.000 1.063 391 S CB 1.618 64.886 63.200 0.114 0.000 1.042 391 S HN 0.150 nan 8.310 nan 0.000 0.494 392 V N 2.997 122.956 119.914 0.075 0.000 2.540 392 V HA 0.519 4.636 4.120 -0.005 0.000 0.302 392 V C -0.668 175.417 176.094 -0.015 0.000 1.035 392 V CA -0.795 61.501 62.300 -0.007 0.000 0.873 392 V CB 1.454 33.237 31.823 -0.067 0.000 0.992 392 V HN 0.918 nan 8.190 nan 0.000 0.428 393 L N 6.430 127.592 121.223 -0.101 0.000 2.289 393 L HA 0.688 5.025 4.340 -0.005 0.000 0.285 393 L C -0.662 176.115 176.870 -0.155 0.000 1.049 393 L CA 0.275 55.001 54.840 -0.191 0.000 0.804 393 L CB 1.019 42.836 42.059 -0.403 0.000 1.195 393 L HN 0.569 nan 8.230 nan 0.000 0.428 394 I N 5.810 126.303 120.570 -0.128 0.000 2.439 394 I HA 0.324 4.492 4.170 -0.005 0.000 0.285 394 I C -0.892 175.170 176.117 -0.092 0.000 1.021 394 I CA -0.826 60.418 61.300 -0.093 0.000 1.091 394 I CB 1.934 39.895 38.000 -0.065 0.000 1.242 394 I HN 0.241 nan 8.210 nan 0.000 0.439 395 V N 5.508 125.374 119.914 -0.080 0.000 2.334 395 V HA 0.793 4.910 4.120 -0.005 0.000 0.267 395 V C 0.506 176.585 176.094 -0.025 0.000 1.040 395 V CA -0.381 61.883 62.300 -0.059 0.000 0.866 395 V CB 0.472 32.262 31.823 -0.054 0.000 1.019 395 V HN 1.051 nan 8.190 nan 0.000 0.468 396 G N 3.998 112.789 108.800 -0.014 0.000 3.326 396 G HA2 0.340 4.297 3.960 -0.005 0.000 0.681 396 G HA3 0.340 4.297 3.960 -0.005 0.000 0.681 396 G C -0.251 174.655 174.900 0.010 0.000 1.255 396 G CA -0.282 44.821 45.100 0.006 0.000 0.976 396 G HN 1.307 nan 8.290 nan 0.000 0.563 397 A N 1.490 124.324 122.820 0.023 0.000 2.713 397 A HA 0.782 5.099 4.320 -0.005 0.000 0.296 397 A C 1.367 178.984 177.584 0.055 0.000 1.255 397 A CA 1.102 53.155 52.037 0.028 0.000 0.955 397 A CB -0.153 18.859 19.000 0.020 0.000 1.149 397 A HN 2.046 nan 8.150 nan 0.000 0.538 398 G N -0.047 108.796 108.800 0.071 0.000 2.508 398 G HA2 0.412 4.369 3.960 -0.005 0.000 0.278 398 G HA3 0.412 4.369 3.960 -0.005 0.000 0.278 398 G C -1.284 173.692 174.900 0.127 0.000 1.389 398 G CA -1.013 44.151 45.100 0.106 0.000 1.050 398 G HN 0.092 nan 8.290 nan 0.000 0.522 399 P HA -0.184 nan 4.420 nan 0.000 0.216 399 P C 2.332 179.749 177.300 0.194 0.000 1.154 399 P CA 2.607 65.840 63.100 0.221 0.000 0.865 399 P CB 0.056 31.812 31.700 0.093 0.000 0.789 400 S N -1.473 114.301 115.700 0.124 0.000 2.362 400 S HA -0.028 4.439 4.470 -0.005 0.000 0.221 400 S C 2.349 176.974 174.600 0.041 0.000 1.032 400 S CA 1.218 59.465 58.200 0.079 0.000 0.973 400 S CB -1.910 61.318 63.200 0.046 0.000 0.849 400 S HN 0.189 nan 8.310 nan 0.000 0.465 401 G N 2.043 110.863 108.800 0.033 0.000 2.418 401 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.217 401 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.217 401 G C 1.802 176.700 174.900 -0.002 0.000 1.158 401 G CA 1.354 46.457 45.100 0.004 0.000 0.771 401 G HN 0.762 nan 8.290 nan 0.000 0.545 402 S N 0.716 116.431 115.700 0.026 0.000 2.383 402 S HA -0.088 4.379 4.470 -0.005 0.000 0.227 402 S C 2.054 176.650 174.600 -0.006 0.000 1.026 402 S CA 1.752 59.959 58.200 0.011 0.000 0.981 402 S CB -0.157 63.067 63.200 0.040 0.000 0.818 402 S HN 0.394 nan 8.310 nan 0.000 0.472 403 E N 2.340 122.560 120.200 0.032 0.000 2.072 403 E HA 0.112 4.459 4.350 -0.005 0.000 0.190 403 E C 2.049 178.611 176.600 -0.062 0.000 0.982 403 E CA 1.243 57.658 56.400 0.026 0.000 0.803 403 E CB -0.831 28.935 29.700 0.111 0.000 0.755 403 E HN 0.562 nan 8.360 nan 0.000 0.453 404 A N 0.980 123.756 122.820 -0.073 0.000 1.902 404 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 404 A C 2.465 179.957 177.584 -0.153 0.000 1.181 404 A CA 2.147 54.102 52.037 -0.137 0.000 0.623 404 A CB -1.131 17.804 19.000 -0.107 0.000 0.818 404 A HN 0.399 nan 8.150 nan 0.000 0.443 405 A N -0.327 122.426 122.820 -0.112 0.000 1.883 405 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 405 A C 2.272 179.767 177.584 -0.148 0.000 1.186 405 A CA 1.873 53.843 52.037 -0.112 0.000 0.624 405 A CB -0.579 18.371 19.000 -0.082 0.000 0.822 405 A HN 0.558 nan 8.150 nan 0.000 0.444 406 R N -0.416 119.992 120.500 -0.154 0.000 2.080 406 R HA -0.136 4.201 4.340 -0.005 0.000 0.236 406 R C 1.963 178.076 176.300 -0.310 0.000 1.137 406 R CA 2.090 58.069 56.100 -0.202 0.000 0.943 406 R CB -0.470 29.733 30.300 -0.161 0.000 0.846 406 R HN 0.326 nan 8.270 nan 0.000 0.431 407 V N 1.269 120.979 119.914 -0.341 0.000 2.427 407 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 407 V C 2.380 178.225 176.094 -0.415 0.000 1.051 407 V CA 1.504 63.493 62.300 -0.519 0.000 1.048 407 V CB -0.381 31.115 31.823 -0.544 0.000 0.666 407 V HN 0.336 nan 8.190 nan 0.000 0.456 408 L N -1.111 119.952 121.223 -0.267 0.000 2.046 408 L HA -0.202 4.136 4.340 -0.005 0.000 0.208 408 L C 2.557 179.411 176.870 -0.027 0.000 1.077 408 L CA 1.748 56.509 54.840 -0.131 0.000 0.747 408 L CB -0.403 41.552 42.059 -0.174 0.000 0.896 408 L HN 0.302 nan 8.230 nan 0.000 0.432 409 M N -1.033 118.494 119.600 -0.122 0.000 2.117 409 M HA -0.185 4.292 4.480 -0.005 0.000 0.262 409 M C 2.155 178.349 176.300 -0.176 0.000 1.065 409 M CA 1.465 56.697 55.300 -0.113 0.000 1.114 409 M CB -0.363 32.157 32.600 -0.133 0.000 1.361 409 M HN 0.154 nan 8.290 nan 0.000 0.408 410 E N 0.069 120.068 120.200 -0.335 0.000 2.204 410 E HA -0.101 4.246 4.350 -0.005 0.000 0.195 410 E C 1.879 178.298 176.600 -0.301 0.000 0.990 410 E CA 1.105 57.229 56.400 -0.459 0.000 0.821 410 E CB -0.150 28.884 29.700 -1.110 0.000 0.750 410 E HN 0.412 nan 8.360 nan 0.000 0.477 411 S N -0.997 114.579 115.700 -0.206 0.000 2.593 411 S HA 0.162 4.629 4.470 -0.005 0.000 0.217 411 S C 1.346 175.890 174.600 -0.092 0.000 0.966 411 S CA 0.605 58.784 58.200 -0.034 0.000 0.914 411 S CB 0.702 63.983 63.200 0.134 0.000 0.776 411 S HN 0.455 nan 8.310 nan 0.000 0.523 412 G N 0.368 109.107 108.800 -0.102 0.000 2.159 412 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.227 412 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.227 412 G C -0.105 174.670 174.900 -0.208 0.000 0.986 412 G CA -0.399 44.604 45.100 -0.163 0.000 0.651 412 G HN 0.481 nan 8.290 nan 0.000 0.523 413 Y N 0.807 121.067 120.300 -0.068 0.000 2.298 413 Y HA 0.555 5.103 4.550 -0.004 0.000 0.329 413 Y C 1.405 177.285 175.900 -0.034 0.000 1.293 413 Y CA 0.313 58.387 58.100 -0.043 0.000 1.388 413 Y CB 0.908 39.341 38.460 -0.045 0.000 1.309 413 Y HN 0.031 nan 8.280 nan 0.000 0.544 414 T N 2.445 117.099 114.554 0.166 0.000 2.771 414 T HA 0.488 4.835 4.350 -0.005 0.000 0.291 414 T C -0.736 174.056 174.700 0.153 0.000 0.954 414 T CA -0.496 61.676 62.100 0.120 0.000 1.045 414 T CB 0.306 69.253 68.868 0.132 0.000 0.917 414 T HN 0.292 nan 8.240 nan 0.000 0.484 415 V N 4.211 124.178 119.914 0.088 0.000 2.735 415 V HA 0.392 4.509 4.120 -0.005 0.000 0.310 415 V C -0.524 175.589 176.094 0.032 0.000 1.061 415 V CA -0.929 61.416 62.300 0.076 0.000 0.913 415 V CB 1.968 33.788 31.823 -0.004 0.000 1.005 415 V HN 0.863 nan 8.190 nan 0.000 0.428 416 H N 4.310 123.368 119.070 -0.019 0.000 2.762 416 H HA 0.418 4.971 4.556 -0.005 0.000 0.310 416 H C -1.167 174.113 175.328 -0.081 0.000 1.004 416 H CA -0.586 55.452 56.048 -0.017 0.000 1.267 416 H CB 2.153 31.930 29.762 0.026 0.000 1.437 416 H HN 0.389 nan 8.280 nan 0.000 0.498 417 L N 3.342 124.561 121.223 -0.006 0.000 2.282 417 L HA 0.395 4.732 4.340 -0.005 0.000 0.288 417 L C -0.104 176.756 176.870 -0.018 0.000 1.033 417 L CA 0.030 54.853 54.840 -0.028 0.000 0.807 417 L CB 1.790 43.827 42.059 -0.038 0.000 1.209 417 L HN 0.501 nan 8.230 nan 0.000 0.423 418 T N 3.625 118.161 114.554 -0.029 0.000 2.903 418 T HA 0.611 4.958 4.350 -0.005 0.000 0.299 418 T C -1.834 172.861 174.700 -0.008 0.000 1.093 418 T CA -0.448 61.644 62.100 -0.012 0.000 1.002 418 T CB 1.123 69.980 68.868 -0.018 0.000 1.127 418 T HN 0.778 nan 8.240 nan 0.000 0.488 419 D N 0.052 120.456 120.400 0.007 0.000 2.623 419 D HA 0.253 4.891 4.640 -0.005 0.000 0.241 419 D C 1.038 177.351 176.300 0.022 0.000 1.241 419 D CA -0.157 53.852 54.000 0.014 0.000 0.788 419 D CB 2.208 43.019 40.800 0.019 0.000 1.413 419 D HN 0.612 nan 8.370 nan 0.000 0.429 420 T N -0.924 113.645 114.554 0.025 0.000 3.043 420 T HA 0.318 4.665 4.350 -0.005 0.000 0.263 420 T C 1.063 175.780 174.700 0.029 0.000 1.094 420 T CA 0.520 62.637 62.100 0.028 0.000 1.127 420 T CB 0.057 68.943 68.868 0.030 0.000 0.905 420 T HN 0.445 nan 8.240 nan 0.000 0.490 421 A N 1.494 124.332 122.820 0.030 0.000 2.386 421 A HA 0.308 4.625 4.320 -0.005 0.000 0.248 421 A C 1.250 178.850 177.584 0.027 0.000 1.082 421 A CA -0.423 51.633 52.037 0.031 0.000 0.789 421 A CB 0.279 19.301 19.000 0.037 0.000 1.025 421 A HN 0.461 nan 8.150 nan 0.000 0.490 422 E N 0.396 120.612 120.200 0.026 0.000 2.204 422 E HA -0.117 4.230 4.350 -0.005 0.000 0.194 422 E C 0.171 176.784 176.600 0.022 0.000 0.989 422 E CA 1.350 57.764 56.400 0.023 0.000 0.824 422 E CB -0.068 29.645 29.700 0.022 0.000 0.756 422 E HN 0.718 nan 8.360 nan 0.000 0.477 423 K N -0.114 120.301 120.400 0.025 0.000 2.509 423 K HA 0.439 4.756 4.320 -0.005 0.000 0.266 423 K C -0.587 176.031 176.600 0.030 0.000 0.987 423 K CA -0.819 55.483 56.287 0.025 0.000 0.868 423 K CB 1.496 34.013 32.500 0.027 0.000 1.421 423 K HN -0.193 nan 8.250 nan 0.000 0.444 424 I N 0.794 121.381 120.570 0.029 0.000 2.813 424 I HA 0.097 4.264 4.170 -0.005 0.000 0.287 424 I C 1.074 177.222 176.117 0.052 0.000 1.196 424 I CA 1.608 62.929 61.300 0.036 0.000 1.421 424 I CB 0.640 38.656 38.000 0.026 0.000 1.365 424 I HN 1.145 nan 8.210 nan 0.000 0.591 425 G N 2.842 111.680 108.800 0.064 0.000 2.624 425 G HA2 0.023 3.980 3.960 -0.005 0.000 0.190 425 G HA3 0.023 3.980 3.960 -0.005 0.000 0.190 425 G C 0.662 175.591 174.900 0.048 0.000 1.008 425 G CA 0.000 45.142 45.100 0.069 0.000 0.731 425 G HN 1.335 nan 8.290 nan 0.000 0.478 426 G N 1.204 110.042 108.800 0.063 0.000 2.614 426 G HA2 -0.270 3.688 3.960 -0.005 0.000 0.303 426 G HA3 -0.270 3.688 3.960 -0.005 0.000 0.303 426 G C 1.037 175.994 174.900 0.095 0.000 1.270 426 G CA 1.835 46.992 45.100 0.095 0.000 0.988 426 G HN 1.971 nan 8.290 nan 0.000 0.551 427 H N 0.592 119.697 119.070 0.057 0.000 2.518 427 H HA 0.070 4.624 4.556 -0.003 0.000 0.289 427 H C 2.606 177.987 175.328 0.089 0.000 1.051 427 H CA 1.721 57.814 56.048 0.075 0.000 1.280 427 H CB -0.237 29.576 29.762 0.084 0.000 1.380 427 H HN 0.513 nan 8.280 nan 0.000 0.566 428 L N 1.796 122.727 121.223 -0.488 0.000 2.265 428 L HA -0.121 4.216 4.340 -0.005 0.000 0.215 428 L C 1.671 178.479 176.870 -0.102 0.000 1.117 428 L CA 1.115 55.749 54.840 -0.344 0.000 0.782 428 L CB -0.697 41.215 42.059 -0.245 0.000 0.914 428 L HN 0.166 nan 8.230 nan 0.000 0.441 429 N N -0.725 117.949 118.700 -0.044 0.000 2.309 429 N HA -0.156 4.581 4.740 -0.005 0.000 0.182 429 N C 1.702 177.207 175.510 -0.007 0.000 1.018 429 N CA 1.097 54.144 53.050 -0.005 0.000 0.876 429 N CB -0.029 38.468 38.487 0.018 0.000 0.972 429 N HN 0.594 nan 8.380 nan 0.000 0.434 430 Q N 0.064 119.869 119.800 0.008 0.000 2.123 430 Q HA 0.066 4.403 4.340 -0.005 0.000 0.196 430 Q C 2.113 178.107 176.000 -0.010 0.000 0.958 430 Q CA 0.539 56.351 55.803 0.015 0.000 0.841 430 Q CB 0.190 28.965 28.738 0.061 0.000 0.915 430 Q HN 0.074 nan 8.270 nan 0.000 0.455 431 V N 1.242 121.157 119.914 0.002 0.000 2.332 431 V HA -0.275 3.842 4.120 -0.005 0.000 0.248 431 V C 2.176 178.156 176.094 -0.189 0.000 1.055 431 V CA 1.922 64.199 62.300 -0.039 0.000 1.038 431 V CB -0.819 31.022 31.823 0.031 0.000 0.651 431 V HN 0.382 nan 8.190 nan 0.000 0.450 432 A N -0.498 122.239 122.820 -0.139 0.000 2.216 432 A HA 0.122 4.439 4.320 -0.005 0.000 0.214 432 A C 2.128 179.604 177.584 -0.179 0.000 1.160 432 A CA 1.429 53.361 52.037 -0.175 0.000 0.725 432 A CB -0.425 18.533 19.000 -0.069 0.000 0.784 432 A HN 0.580 nan 8.150 nan 0.000 0.472 433 A N -0.833 121.904 122.820 -0.138 0.000 2.275 433 A HA 0.476 4.793 4.320 -0.005 0.000 0.212 433 A C 0.806 178.302 177.584 -0.148 0.000 1.201 433 A CA -0.261 51.705 52.037 -0.118 0.000 0.843 433 A CB -0.221 18.736 19.000 -0.071 0.000 0.873 433 A HN 0.421 nan 8.150 nan 0.000 0.492 434 L N 0.584 121.687 121.223 -0.200 0.000 2.452 434 L HA 0.218 4.555 4.340 -0.005 0.000 0.267 434 L C -2.215 174.505 176.870 -0.251 0.000 1.188 434 L CA -1.957 52.755 54.840 -0.213 0.000 0.821 434 L CB 0.255 42.168 42.059 -0.243 0.000 1.102 434 L HN 0.018 nan 8.230 nan 0.000 0.470 435 P HA 0.012 nan 4.420 nan 0.000 0.260 435 P C 0.649 177.766 177.300 -0.305 0.000 1.185 435 P CA 0.910 63.881 63.100 -0.216 0.000 0.763 435 P CB 0.508 32.106 31.700 -0.170 0.000 0.776 436 G N 2.913 111.533 108.800 -0.299 0.000 2.205 436 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.261 436 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.261 436 G C 0.569 175.190 174.900 -0.465 0.000 0.980 436 G CA -0.006 44.871 45.100 -0.371 0.000 0.632 436 G HN 0.511 nan 8.290 nan 0.000 0.533 437 L N 1.348 122.242 121.223 -0.549 0.000 2.653 437 L HA 0.300 4.638 4.340 -0.005 0.000 0.231 437 L C 2.614 179.187 176.870 -0.495 0.000 1.153 437 L CA 0.501 54.857 54.840 -0.807 0.000 0.933 437 L CB -0.280 41.065 42.059 -1.190 0.000 1.175 437 L HN 0.269 nan 8.230 nan 0.000 0.473 438 G N 0.484 109.097 108.800 -0.313 0.000 2.469 438 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.220 438 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.220 438 G C 1.316 176.070 174.900 -0.245 0.000 1.136 438 G CA 0.551 45.524 45.100 -0.212 0.000 0.759 438 G HN 0.463 nan 8.290 nan 0.000 0.562 439 E N -0.563 119.466 120.200 -0.285 0.000 2.418 439 E HA -0.076 4.272 4.350 -0.005 0.000 0.197 439 E C 1.913 178.262 176.600 -0.419 0.000 1.026 439 E CA 0.145 56.180 56.400 -0.608 0.000 0.862 439 E CB -0.088 29.375 29.700 -0.395 0.000 0.799 439 E HN 0.636 nan 8.360 nan 0.000 0.518 440 W N 0.975 122.039 121.300 -0.393 0.000 2.525 440 W HA -0.045 4.612 4.660 -0.006 0.000 0.259 440 W C 2.228 178.652 176.519 -0.158 0.000 1.253 440 W CA 0.334 57.530 57.345 -0.249 0.000 1.262 440 W CB -0.621 28.688 29.460 -0.251 0.000 1.122 440 W HN -0.030 nan 8.180 nan 0.000 0.607 441 S N -0.381 115.322 115.700 0.005 0.000 2.400 441 S HA -0.241 4.226 4.470 -0.005 0.000 0.232 441 S C 1.505 176.237 174.600 0.219 0.000 1.025 441 S CA 1.331 59.577 58.200 0.076 0.000 0.993 441 S CB -0.724 62.505 63.200 0.050 0.000 0.808 441 S HN 0.224 nan 8.310 nan 0.000 0.478 442 Y N 1.318 121.703 120.300 0.141 0.000 2.298 442 Y HA -0.177 4.370 4.550 -0.004 0.000 0.287 442 Y C 2.410 178.403 175.900 0.154 0.000 1.164 442 Y CA 0.618 58.796 58.100 0.131 0.000 1.229 442 Y CB -1.281 37.239 38.460 0.100 0.000 0.977 442 Y HN 0.487 nan 8.280 nan 0.000 0.538 443 H N 1.425 120.616 119.070 0.200 0.000 2.357 443 H HA -0.121 4.432 4.556 -0.004 0.000 0.301 443 H C 1.989 177.426 175.328 0.182 0.000 1.082 443 H CA 2.006 58.143 56.048 0.147 0.000 1.342 443 H CB 0.403 30.195 29.762 0.050 0.000 1.389 443 H HN 0.372 nan 8.280 nan 0.000 0.511 444 R N 0.334 121.014 120.500 0.299 0.000 2.210 444 R HA 0.021 4.358 4.340 -0.005 0.000 0.203 444 R C 1.537 177.928 176.300 0.151 0.000 1.010 444 R CA 1.187 57.411 56.100 0.206 0.000 1.008 444 R CB -0.324 30.076 30.300 0.167 0.000 0.923 444 R HN 0.153 nan 8.270 nan 0.000 0.469 445 D N 0.391 120.907 120.400 0.193 0.000 2.117 445 D HA -0.176 4.461 4.640 -0.005 0.000 0.198 445 D C 1.585 177.968 176.300 0.139 0.000 0.982 445 D CA 1.302 55.400 54.000 0.163 0.000 0.828 445 D CB -0.445 40.484 40.800 0.215 0.000 0.967 445 D HN 0.310 nan 8.370 nan 0.000 0.464 446 Y N 1.567 121.893 120.300 0.044 0.000 2.128 446 Y HA -0.215 4.332 4.550 -0.005 0.000 0.284 446 Y C 2.350 178.238 175.900 -0.020 0.000 1.154 446 Y CA 1.712 59.814 58.100 0.002 0.000 1.149 446 Y CB 0.051 38.498 38.460 -0.022 0.000 0.976 446 Y HN -0.187 nan 8.280 nan 0.000 0.505 447 R N 0.148 120.592 120.500 -0.092 0.000 2.115 447 R HA -0.158 4.180 4.340 -0.005 0.000 0.230 447 R C 2.353 178.565 176.300 -0.148 0.000 1.111 447 R CA 1.515 57.504 56.100 -0.186 0.000 0.976 447 R CB -0.260 30.012 30.300 -0.047 0.000 0.870 447 R HN 0.533 nan 8.270 nan 0.000 0.445 448 E N -0.173 119.987 120.200 -0.067 0.000 2.047 448 E HA -0.153 4.194 4.350 -0.005 0.000 0.191 448 E C 1.350 177.903 176.600 -0.079 0.000 0.987 448 E CA 1.583 57.956 56.400 -0.046 0.000 0.799 448 E CB 0.130 29.831 29.700 0.002 0.000 0.752 448 E HN 0.162 nan 8.360 nan 0.000 0.449 449 T N 1.123 115.623 114.554 -0.091 0.000 2.708 449 T HA -0.150 4.197 4.350 -0.005 0.000 0.266 449 T C 1.815 176.422 174.700 -0.155 0.000 1.037 449 T CA 1.260 63.303 62.100 -0.095 0.000 1.146 449 T CB -0.110 68.722 68.868 -0.061 0.000 0.865 449 T HN 0.177 nan 8.240 nan 0.000 0.435 450 Q N 0.345 119.975 119.800 -0.282 0.000 2.079 450 Q HA 0.086 4.423 4.340 -0.005 0.000 0.200 450 Q C 2.483 178.363 176.000 -0.200 0.000 0.974 450 Q CA 1.031 56.657 55.803 -0.296 0.000 0.840 450 Q CB -0.513 27.921 28.738 -0.506 0.000 0.898 450 Q HN 0.533 nan 8.270 nan 0.000 0.430 451 I N 0.640 121.102 120.570 -0.180 0.000 2.179 451 I HA -0.280 3.887 4.170 -0.005 0.000 0.242 451 I C 2.217 178.273 176.117 -0.102 0.000 1.088 451 I CA 1.368 62.589 61.300 -0.132 0.000 1.357 451 I CB -0.464 37.472 38.000 -0.107 0.000 1.051 451 I HN 0.172 nan 8.210 nan 0.000 0.409 452 T N 0.632 115.134 114.554 -0.087 0.000 2.665 452 T HA -0.287 4.061 4.350 -0.005 0.000 0.268 452 T C 1.910 176.572 174.700 -0.064 0.000 1.035 452 T CA 1.918 63.980 62.100 -0.064 0.000 1.151 452 T CB -0.261 68.577 68.868 -0.049 0.000 0.862 452 T HN 0.376 nan 8.240 nan 0.000 0.438 453 K N 0.810 121.166 120.400 -0.074 0.000 2.097 453 K HA 0.017 4.334 4.320 -0.005 0.000 0.205 453 K C 2.220 178.777 176.600 -0.071 0.000 1.050 453 K CA 1.047 57.295 56.287 -0.065 0.000 0.938 453 K CB -0.298 32.162 32.500 -0.067 0.000 0.718 453 K HN 0.303 nan 8.250 nan 0.000 0.442 454 L N 1.158 122.326 121.223 -0.091 0.000 2.201 454 L HA -0.105 4.232 4.340 -0.005 0.000 0.212 454 L C 2.309 179.131 176.870 -0.080 0.000 1.105 454 L CA 0.507 55.291 54.840 -0.094 0.000 0.775 454 L CB -0.236 41.749 42.059 -0.122 0.000 0.913 454 L HN 0.220 nan 8.230 nan 0.000 0.440 455 L N -0.305 120.872 121.223 -0.076 0.000 2.083 455 L HA -0.228 4.109 4.340 -0.005 0.000 0.209 455 L C 2.538 179.373 176.870 -0.058 0.000 1.083 455 L CA 1.336 56.134 54.840 -0.071 0.000 0.752 455 L CB -0.396 41.622 42.059 -0.068 0.000 0.899 455 L HN 0.230 nan 8.230 nan 0.000 0.433 456 K N 0.155 120.524 120.400 -0.051 0.000 2.209 456 K HA -0.172 4.145 4.320 -0.005 0.000 0.204 456 K C 1.886 178.462 176.600 -0.040 0.000 1.048 456 K CA 1.134 57.396 56.287 -0.041 0.000 0.940 456 K CB -0.027 32.452 32.500 -0.035 0.000 0.729 456 K HN 0.326 nan 8.250 nan 0.000 0.451 457 K N 0.206 120.578 120.400 -0.046 0.000 2.432 457 K HA -0.015 4.303 4.320 -0.005 0.000 0.196 457 K C 0.390 176.965 176.600 -0.043 0.000 1.038 457 K CA 0.300 56.561 56.287 -0.044 0.000 0.986 457 K CB 0.077 32.547 32.500 -0.050 0.000 0.782 457 K HN -0.012 nan 8.250 nan 0.000 0.485 458 N N 0.704 119.377 118.700 -0.045 0.000 2.571 458 N HA 0.078 4.815 4.740 -0.005 0.000 0.286 458 N C -0.156 175.330 175.510 -0.041 0.000 1.138 458 N CA -0.182 52.844 53.050 -0.040 0.000 0.859 458 N CB 1.150 39.613 38.487 -0.040 0.000 1.414 458 N HN -0.309 nan 8.380 nan 0.000 0.529 459 K N 1.260 121.641 120.400 -0.032 0.000 2.362 459 K HA 0.059 4.376 4.320 -0.005 0.000 0.200 459 K C 0.864 177.446 176.600 -0.030 0.000 1.046 459 K CA 0.704 56.972 56.287 -0.031 0.000 0.952 459 K CB 0.338 32.825 32.500 -0.021 0.000 0.753 459 K HN 0.585 nan 8.250 nan 0.000 0.466 460 E N 0.594 120.783 120.200 -0.017 0.000 2.208 460 E HA 0.007 4.354 4.350 -0.005 0.000 0.193 460 E C 0.262 176.834 176.600 -0.048 0.000 0.988 460 E CA 0.256 56.663 56.400 0.011 0.000 0.828 460 E CB 0.000 29.727 29.700 0.046 0.000 0.763 460 E HN 0.025 nan 8.360 nan 0.000 0.478 461 S N 1.009 116.651 115.700 -0.096 0.000 2.585 461 S HA 0.192 4.659 4.470 -0.005 0.000 0.273 461 S C 0.217 174.638 174.600 -0.297 0.000 1.339 461 S CA -0.119 57.961 58.200 -0.202 0.000 1.028 461 S CB 1.311 64.443 63.200 -0.112 0.000 0.906 461 S HN 0.132 nan 8.310 nan 0.000 0.528 462 Q N 0.850 120.383 119.800 -0.444 0.000 2.418 462 Q HA 0.607 4.944 4.340 -0.005 0.000 0.282 462 Q C -2.179 173.714 176.000 -0.177 0.000 1.044 462 Q CA -0.815 54.802 55.803 -0.310 0.000 0.813 462 Q CB 1.476 29.979 28.738 -0.393 0.000 1.428 462 Q HN 0.511 nan 8.270 nan 0.000 0.402 463 L N 2.340 123.509 121.223 -0.089 0.000 2.343 463 L HA 0.824 5.161 4.340 -0.005 0.000 0.278 463 L C -1.692 175.171 176.870 -0.012 0.000 0.996 463 L CA -0.073 54.740 54.840 -0.046 0.000 0.831 463 L CB 1.638 43.671 42.059 -0.044 0.000 1.232 463 L HN 0.648 nan 8.230 nan 0.000 0.413 464 A N 6.845 129.672 122.820 0.012 0.000 2.483 464 A HA 0.694 5.011 4.320 -0.005 0.000 0.308 464 A C -0.988 176.612 177.584 0.026 0.000 1.291 464 A CA -0.429 51.628 52.037 0.033 0.000 0.774 464 A CB 0.057 19.102 19.000 0.076 0.000 1.134 464 A HN 0.695 nan 8.150 nan 0.000 0.471 465 L N 0.807 122.042 121.223 0.020 0.000 2.365 465 L HA 0.733 5.070 4.340 -0.005 0.000 0.267 465 L C 1.503 178.387 176.870 0.023 0.000 1.033 465 L CA -0.127 54.724 54.840 0.019 0.000 0.802 465 L CB 1.151 43.219 42.059 0.015 0.000 1.267 465 L HN 1.003 nan 8.230 nan 0.000 0.457 466 G N 0.023 108.837 108.800 0.024 0.000 2.187 466 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.261 466 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.261 466 G C 0.269 175.185 174.900 0.027 0.000 1.000 466 G CA -0.078 45.036 45.100 0.024 0.000 0.718 466 G HN 0.474 nan 8.290 nan 0.000 0.519 467 Q N -0.121 119.697 119.800 0.030 0.000 2.316 467 Q HA 0.416 4.754 4.340 -0.005 0.000 0.215 467 Q C 0.880 176.900 176.000 0.033 0.000 1.020 467 Q CA -0.143 55.681 55.803 0.035 0.000 0.970 467 Q CB 0.596 29.360 28.738 0.043 0.000 1.187 467 Q HN 0.485 nan 8.270 nan 0.000 0.546 468 K N 1.242 121.663 120.400 0.035 0.000 2.202 468 K HA 0.310 4.627 4.320 -0.005 0.000 0.264 468 K C -2.186 174.434 176.600 0.033 0.000 1.010 468 K CA -1.557 54.750 56.287 0.033 0.000 0.940 468 K CB -0.341 32.178 32.500 0.032 0.000 0.983 468 K HN 0.294 nan 8.250 nan 0.000 0.475 469 P HA -0.026 nan 4.420 nan 0.000 0.264 469 P C -0.381 176.937 177.300 0.030 0.000 1.193 469 P CA 0.345 63.463 63.100 0.030 0.000 0.763 469 P CB 0.387 32.106 31.700 0.031 0.000 0.810 470 M N 2.494 122.109 119.600 0.024 0.000 2.239 470 M HA 0.124 4.601 4.480 -0.005 0.000 0.348 470 M C 0.955 177.269 176.300 0.023 0.000 1.239 470 M CA 0.582 55.895 55.300 0.021 0.000 1.114 470 M CB 0.114 32.711 32.600 -0.005 0.000 1.641 470 M HN 0.421 nan 8.290 nan 0.000 0.453 471 T N -0.650 113.920 114.554 0.027 0.000 2.937 471 T HA 0.694 5.042 4.350 -0.005 0.000 0.283 471 T C 1.094 175.807 174.700 0.021 0.000 1.012 471 T CA -0.372 61.744 62.100 0.026 0.000 0.997 471 T CB 1.369 70.254 68.868 0.027 0.000 1.136 471 T HN 0.596 nan 8.240 nan 0.000 0.551 472 A N 0.506 123.339 122.820 0.021 0.000 1.902 472 A HA -0.055 4.262 4.320 -0.005 0.000 0.217 472 A C 1.985 179.581 177.584 0.019 0.000 1.181 472 A CA 1.669 53.717 52.037 0.018 0.000 0.623 472 A CB -1.101 17.913 19.000 0.025 0.000 0.818 472 A HN 0.902 nan 8.150 nan 0.000 0.443 473 D N 0.291 120.706 120.400 0.024 0.000 2.117 473 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 473 D C 1.304 177.623 176.300 0.032 0.000 0.987 473 D CA 1.403 55.419 54.000 0.026 0.000 0.829 473 D CB -0.420 40.394 40.800 0.023 0.000 0.961 473 D HN 0.376 nan 8.370 nan 0.000 0.460 474 D N 0.390 120.814 120.400 0.040 0.000 2.123 474 D HA -0.114 4.524 4.640 -0.005 0.000 0.196 474 D C 2.326 178.682 176.300 0.093 0.000 0.992 474 D CA 0.521 54.563 54.000 0.070 0.000 0.833 474 D CB -0.259 40.584 40.800 0.072 0.000 0.954 474 D HN 0.090 nan 8.370 nan 0.000 0.455 475 V N 1.067 121.001 119.914 0.034 0.000 2.307 475 V HA -0.192 3.926 4.120 -0.005 0.000 0.245 475 V C 2.702 178.790 176.094 -0.009 0.000 1.045 475 V CA 1.026 63.318 62.300 -0.014 0.000 1.024 475 V CB -0.477 31.298 31.823 -0.080 0.000 0.651 475 V HN 0.183 nan 8.190 nan 0.000 0.449 476 L N -0.470 120.746 121.223 -0.011 0.000 2.079 476 L HA -0.239 4.099 4.340 -0.005 0.000 0.210 476 L C 2.341 179.219 176.870 0.013 0.000 1.081 476 L CA 1.681 56.517 54.840 -0.007 0.000 0.752 476 L CB -0.384 41.691 42.059 0.027 0.000 0.896 476 L HN 0.408 nan 8.230 nan 0.000 0.433 477 Q N -2.226 117.592 119.800 0.030 0.000 2.280 477 Q HA -0.050 4.288 4.340 -0.005 0.000 0.201 477 Q C 1.393 177.397 176.000 0.006 0.000 0.890 477 Q CA -0.075 55.736 55.803 0.013 0.000 0.947 477 Q CB 0.273 29.013 28.738 0.002 0.000 1.081 477 Q HN 0.390 nan 8.270 nan 0.000 0.502 478 Y N 0.492 120.748 120.300 -0.073 0.000 2.224 478 Y HA -0.141 4.407 4.550 -0.004 0.000 0.289 478 Y C 1.654 177.483 175.900 -0.118 0.000 1.146 478 Y CA 2.091 60.134 58.100 -0.095 0.000 1.182 478 Y CB 0.153 38.546 38.460 -0.111 0.000 0.983 478 Y HN 0.242 nan 8.280 nan 0.000 0.524 479 G N -1.021 107.795 108.800 0.026 0.000 2.179 479 G HA2 -0.170 3.788 3.960 -0.005 0.000 0.220 479 G HA3 -0.170 3.788 3.960 -0.005 0.000 0.220 479 G C 0.201 175.104 174.900 0.005 0.000 0.990 479 G CA -0.040 45.039 45.100 -0.034 0.000 0.646 479 G HN 0.747 nan 8.290 nan 0.000 0.517 480 A N 0.183 123.044 122.820 0.068 0.000 2.340 480 A HA 0.622 4.939 4.320 -0.005 0.000 0.268 480 A C 1.132 178.701 177.584 -0.025 0.000 1.100 480 A CA 0.562 52.607 52.037 0.013 0.000 0.803 480 A CB 0.436 19.423 19.000 -0.022 0.000 1.043 480 A HN 0.171 nan 8.150 nan 0.000 0.488 481 D N 0.569 120.962 120.400 -0.012 0.000 2.123 481 D HA -0.010 4.627 4.640 -0.005 0.000 0.200 481 D C 0.157 176.425 176.300 -0.053 0.000 0.976 481 D CA 1.372 55.365 54.000 -0.012 0.000 0.831 481 D CB 0.251 41.069 40.800 0.029 0.000 0.974 481 D HN 0.509 nan 8.370 nan 0.000 0.469 482 K N 0.191 120.550 120.400 -0.069 0.000 2.426 482 K HA 0.531 4.848 4.320 -0.005 0.000 0.251 482 K C -1.151 175.345 176.600 -0.173 0.000 0.941 482 K CA -0.607 55.603 56.287 -0.129 0.000 0.808 482 K CB 3.556 36.047 32.500 -0.016 0.000 1.265 482 K HN -0.262 nan 8.250 nan 0.000 0.432 483 V N 3.160 122.904 119.914 -0.284 0.000 2.735 483 V HA 0.527 4.644 4.120 -0.005 0.000 0.310 483 V C -0.696 175.283 176.094 -0.192 0.000 1.061 483 V CA -0.840 61.312 62.300 -0.248 0.000 0.913 483 V CB 1.832 33.467 31.823 -0.313 0.000 1.005 483 V HN 0.630 nan 8.190 nan 0.000 0.428 484 I N 4.879 125.390 120.570 -0.099 0.000 2.439 484 I HA 0.413 4.580 4.170 -0.005 0.000 0.285 484 I C -0.872 175.228 176.117 -0.028 0.000 1.021 484 I CA -0.475 60.813 61.300 -0.021 0.000 1.091 484 I CB 1.744 39.744 38.000 -0.001 0.000 1.242 484 I HN 0.347 nan 8.210 nan 0.000 0.439 485 I N 5.857 126.431 120.570 0.007 0.000 2.312 485 I HA 0.323 4.490 4.170 -0.005 0.000 0.291 485 I C 0.768 176.868 176.117 -0.028 0.000 1.031 485 I CA -0.042 61.269 61.300 0.018 0.000 1.293 485 I CB 1.059 39.139 38.000 0.134 0.000 1.403 485 I HN 0.641 nan 8.210 nan 0.000 0.484 486 A N 4.117 126.925 122.820 -0.021 0.000 3.129 486 A HA 0.281 4.598 4.320 -0.005 0.000 0.282 486 A C 1.046 178.625 177.584 -0.009 0.000 0.948 486 A CA -0.306 51.717 52.037 -0.024 0.000 1.027 486 A CB -0.406 18.585 19.000 -0.015 0.000 1.123 486 A HN 0.712 nan 8.150 nan 0.000 0.485 487 T N -2.605 111.946 114.554 -0.007 0.000 3.215 487 T HA 0.419 4.766 4.350 -0.005 0.000 0.254 487 T C 1.262 175.959 174.700 -0.006 0.000 1.149 487 T CA 0.876 62.980 62.100 0.006 0.000 1.042 487 T CB -0.512 68.372 68.868 0.026 0.000 0.966 487 T HN 2.016 nan 8.240 nan 0.000 0.534 488 G N 0.982 109.765 108.800 -0.028 0.000 2.645 488 G HA2 0.276 4.233 3.960 -0.005 0.000 0.239 488 G HA3 0.276 4.233 3.960 -0.005 0.000 0.239 488 G C -0.221 174.609 174.900 -0.116 0.000 1.331 488 G CA -0.381 44.680 45.100 -0.064 0.000 0.890 488 G HN 1.422 nan 8.290 nan 0.000 0.572 489 A N -0.735 121.969 122.820 -0.193 0.000 2.569 489 A HA 0.974 5.292 4.320 -0.005 0.000 0.290 489 A C -0.118 177.256 177.584 -0.349 0.000 1.136 489 A CA -0.274 51.586 52.037 -0.296 0.000 0.710 489 A CB 1.676 20.453 19.000 -0.372 0.000 1.303 489 A HN 1.089 nan 8.150 nan 0.000 0.413 490 R N -0.747 119.427 120.500 -0.544 0.000 2.808 490 R HA 0.356 4.693 4.340 -0.005 0.000 0.272 490 R C -1.689 174.262 176.300 -0.582 0.000 0.995 490 R CA -0.433 55.413 56.100 -0.423 0.000 0.917 490 R CB 1.321 31.479 30.300 -0.237 0.000 1.217 490 R HN 0.744 nan 8.270 nan 0.000 0.471 491 W N 1.386 122.564 121.300 -0.203 0.000 2.170 491 W HA 0.152 4.807 4.660 -0.009 0.000 0.336 491 W C 0.663 177.188 176.519 0.010 0.000 1.283 491 W CA 0.100 57.380 57.345 -0.109 0.000 1.224 491 W CB 0.313 29.733 29.460 -0.067 0.000 1.132 491 W HN 0.280 nan 8.180 nan 0.000 0.571 492 N N 0.900 119.778 118.700 0.298 0.000 2.441 492 N HA 0.010 4.748 4.740 -0.005 0.000 0.251 492 N C 0.948 176.603 175.510 0.240 0.000 1.242 492 N CA 0.555 53.800 53.050 0.326 0.000 0.898 492 N CB 0.769 39.409 38.487 0.255 0.000 1.100 492 N HN 0.482 nan 8.380 nan 0.000 0.443 493 T N -3.681 110.983 114.554 0.183 0.000 3.044 493 T HA 0.057 4.404 4.350 -0.005 0.000 0.260 493 T C 0.282 175.030 174.700 0.079 0.000 1.019 493 T CA -0.240 61.932 62.100 0.120 0.000 0.921 493 T CB 0.048 68.980 68.868 0.108 0.000 1.053 493 T HN 0.489 nan 8.240 nan 0.000 0.533 494 D N 0.453 120.900 120.400 0.078 0.000 2.501 494 D HA 0.313 4.951 4.640 -0.005 0.000 0.224 494 D C 1.540 177.879 176.300 0.066 0.000 1.202 494 D CA 0.078 54.114 54.000 0.058 0.000 0.829 494 D CB -0.285 40.540 40.800 0.042 0.000 1.023 494 D HN 0.445 nan 8.370 nan 0.000 0.499 495 G N 0.273 109.122 108.800 0.082 0.000 2.179 495 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.260 495 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.260 495 G C 0.517 175.501 174.900 0.140 0.000 0.977 495 G CA 0.349 45.503 45.100 0.091 0.000 0.641 495 G HN 0.435 nan 8.290 nan 0.000 0.533 496 T N 1.430 116.060 114.554 0.128 0.000 2.905 496 T HA 0.401 4.748 4.350 -0.005 0.000 0.299 496 T C 0.491 175.285 174.700 0.158 0.000 1.024 496 T CA 1.124 63.304 62.100 0.134 0.000 1.151 496 T CB 0.391 69.324 68.868 0.109 0.000 0.987 496 T HN 1.130 nan 8.240 nan 0.000 0.535 497 N N 0.046 118.833 118.700 0.146 0.000 2.732 497 N HA 0.330 5.067 4.740 -0.005 0.000 0.259 497 N C 1.063 176.578 175.510 0.008 0.000 1.402 497 N CA -0.876 52.235 53.050 0.102 0.000 0.829 497 N CB 0.339 38.913 38.487 0.145 0.000 1.495 497 N HN 0.512 nan 8.380 nan 0.000 0.511 498 C N -0.981 118.295 119.300 -0.040 0.000 2.432 498 C HA 0.148 4.605 4.460 -0.005 0.000 0.282 498 C C 1.928 176.679 174.990 -0.399 0.000 1.388 498 C CA 0.078 59.052 59.018 -0.073 0.000 1.777 498 C CB -1.749 25.992 27.740 0.002 0.000 1.882 498 C HN 0.687 nan 8.230 nan 0.000 0.520 499 L N 2.338 123.321 121.223 -0.401 0.000 2.044 499 L HA -0.020 4.317 4.340 -0.005 0.000 0.205 499 L C 3.021 179.641 176.870 -0.417 0.000 1.075 499 L CA 2.474 57.063 54.840 -0.419 0.000 0.747 499 L CB -0.883 40.866 42.059 -0.517 0.000 0.903 499 L HN 0.628 nan 8.230 nan 0.000 0.435 500 T N -6.815 107.545 114.554 -0.323 0.000 2.990 500 T HA 0.055 4.402 4.350 -0.005 0.000 0.249 500 T C 0.712 175.319 174.700 -0.155 0.000 1.039 500 T CA 0.200 62.188 62.100 -0.186 0.000 1.036 500 T CB 0.004 68.879 68.868 0.012 0.000 0.994 500 T HN 0.301 nan 8.240 nan 0.000 0.489 501 H N 0.666 119.757 119.070 0.036 0.000 3.211 501 H HA -0.088 4.463 4.556 -0.008 0.000 0.240 501 H C -0.909 174.444 175.328 0.043 0.000 1.148 501 H CA 1.217 57.285 56.048 0.033 0.000 1.160 501 H CB -1.987 27.788 29.762 0.021 0.000 1.232 501 H HN 0.494 nan 8.280 nan 0.000 0.321 502 D N -0.277 120.199 120.400 0.127 0.000 2.493 502 D HA 0.425 5.062 4.640 -0.005 0.000 0.239 502 D C -2.167 174.192 176.300 0.098 0.000 1.049 502 D CA -1.680 52.380 54.000 0.101 0.000 1.008 502 D CB 1.852 42.702 40.800 0.082 0.000 1.398 502 D HN -0.061 nan 8.370 nan 0.000 0.513 503 P HA 0.299 nan 4.420 nan 0.000 0.274 503 P C -0.434 176.911 177.300 0.076 0.000 1.256 503 P CA -0.218 62.926 63.100 0.074 0.000 0.795 503 P CB 0.798 32.529 31.700 0.053 0.000 1.038 504 I N 1.795 122.404 120.570 0.065 0.000 2.354 504 I HA 0.281 4.448 4.170 -0.005 0.000 0.292 504 I C -2.195 173.946 176.117 0.041 0.000 0.989 504 I CA -2.739 58.589 61.300 0.048 0.000 1.188 504 I CB 1.640 39.644 38.000 0.006 0.000 1.342 504 I HN 0.116 nan 8.210 nan 0.000 0.457 505 P HA 0.062 nan 4.420 nan 0.000 0.262 505 P C 0.749 178.086 177.300 0.061 0.000 1.199 505 P CA 0.735 63.865 63.100 0.050 0.000 0.763 505 P CB 0.498 32.228 31.700 0.051 0.000 0.790 506 G N 2.427 111.265 108.800 0.063 0.000 2.194 506 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.236 506 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.236 506 G C 0.344 175.286 174.900 0.070 0.000 0.987 506 G CA -0.095 45.052 45.100 0.078 0.000 0.635 506 G HN 0.831 nan 8.290 nan 0.000 0.520 507 A N 0.390 123.241 122.820 0.051 0.000 2.354 507 A HA 0.598 4.915 4.320 -0.005 0.000 0.281 507 A C -0.094 177.516 177.584 0.042 0.000 1.174 507 A CA 0.634 52.694 52.037 0.038 0.000 0.828 507 A CB 0.666 19.682 19.000 0.026 0.000 1.099 507 A HN 0.634 nan 8.150 nan 0.000 0.516 508 D N 2.021 122.446 120.400 0.042 0.000 2.333 508 D HA 0.316 4.953 4.640 -0.005 0.000 0.225 508 D C 0.405 176.728 176.300 0.039 0.000 1.345 508 D CA 0.240 54.265 54.000 0.042 0.000 0.971 508 D CB 0.996 41.822 40.800 0.044 0.000 1.451 508 D HN 0.445 nan 8.370 nan 0.000 0.561 509 A N 2.268 125.111 122.820 0.038 0.000 2.248 509 A HA -0.024 4.293 4.320 -0.005 0.000 0.210 509 A C 1.741 179.345 177.584 0.033 0.000 1.174 509 A CA 1.403 53.459 52.037 0.032 0.000 0.750 509 A CB -0.267 18.757 19.000 0.039 0.000 0.780 509 A HN 0.482 nan 8.150 nan 0.000 0.478 510 S N -0.882 114.840 115.700 0.036 0.000 2.524 510 S HA 0.261 4.728 4.470 -0.005 0.000 0.216 510 S C 0.598 175.218 174.600 0.034 0.000 0.987 510 S CA -0.358 57.863 58.200 0.034 0.000 0.909 510 S CB -0.489 62.731 63.200 0.033 0.000 0.781 510 S HN 0.389 nan 8.310 nan 0.000 0.521 511 L N 2.456 123.702 121.223 0.039 0.000 2.467 511 L HA 0.237 4.575 4.340 -0.005 0.000 0.270 511 L C -0.945 175.952 176.870 0.045 0.000 1.205 511 L CA -1.741 53.126 54.840 0.045 0.000 0.828 511 L CB 0.253 42.347 42.059 0.059 0.000 1.101 511 L HN 0.045 nan 8.230 nan 0.000 0.479 512 P HA -0.159 nan 4.420 nan 0.000 0.220 512 P C 0.344 177.680 177.300 0.060 0.000 1.148 512 P CA 1.159 64.285 63.100 0.044 0.000 0.803 512 P CB 0.038 31.760 31.700 0.037 0.000 0.782 513 D N -1.703 118.752 120.400 0.092 0.000 2.342 513 D HA 0.032 4.670 4.640 -0.005 0.000 0.221 513 D C 0.395 176.773 176.300 0.130 0.000 1.101 513 D CA 0.004 54.094 54.000 0.150 0.000 0.837 513 D CB -0.234 40.711 40.800 0.241 0.000 0.938 513 D HN 0.227 nan 8.370 nan 0.000 0.508 514 Q N -0.141 119.694 119.800 0.057 0.000 2.375 514 Q HA 0.681 5.019 4.340 -0.005 0.000 0.271 514 Q C -1.145 174.841 176.000 -0.024 0.000 1.074 514 Q CA -0.909 54.888 55.803 -0.011 0.000 0.808 514 Q CB 2.690 31.429 28.738 0.002 0.000 1.327 514 Q HN 0.024 nan 8.270 nan 0.000 0.441 515 L N 0.233 121.418 121.223 -0.063 0.000 2.359 515 L HA 0.634 4.971 4.340 -0.005 0.000 0.256 515 L C -0.147 176.680 176.870 -0.072 0.000 1.026 515 L CA -0.661 54.144 54.840 -0.058 0.000 0.828 515 L CB 2.317 44.329 42.059 -0.079 0.000 1.406 515 L HN 0.739 nan 8.230 nan 0.000 0.413 516 T N -3.339 111.182 114.554 -0.055 0.000 2.949 516 T HA 0.526 4.874 4.350 -0.005 0.000 0.287 516 T C -2.342 172.274 174.700 -0.140 0.000 1.034 516 T CA -2.042 60.021 62.100 -0.062 0.000 1.018 516 T CB 1.918 70.809 68.868 0.037 0.000 1.135 516 T HN 0.285 nan 8.240 nan 0.000 0.532 517 P HA -0.078 nan 4.420 nan 0.000 0.216 517 P C 1.156 178.363 177.300 -0.155 0.000 1.153 517 P CA 1.135 64.023 63.100 -0.352 0.000 0.858 517 P CB 0.051 31.274 31.700 -0.794 0.000 0.789 518 E N -0.583 119.590 120.200 -0.045 0.000 2.077 518 E HA -0.201 4.147 4.350 -0.005 0.000 0.193 518 E C 2.160 178.758 176.600 -0.003 0.000 0.989 518 E CA 1.161 57.574 56.400 0.022 0.000 0.800 518 E CB -0.671 29.080 29.700 0.085 0.000 0.746 518 E HN 0.379 nan 8.360 nan 0.000 0.452 519 Q N -0.052 119.739 119.800 -0.015 0.000 2.119 519 Q HA -0.109 4.228 4.340 -0.005 0.000 0.201 519 Q C 2.221 178.197 176.000 -0.040 0.000 0.972 519 Q CA 1.210 57.002 55.803 -0.018 0.000 0.847 519 Q CB 0.067 28.795 28.738 -0.016 0.000 0.903 519 Q HN 0.170 nan 8.270 nan 0.000 0.433 520 V N 0.602 120.472 119.914 -0.073 0.000 2.358 520 V HA -0.249 3.869 4.120 -0.005 0.000 0.246 520 V C 2.088 178.138 176.094 -0.073 0.000 1.047 520 V CA 1.629 63.874 62.300 -0.092 0.000 1.035 520 V CB -0.375 31.364 31.823 -0.139 0.000 0.658 520 V HN 0.417 nan 8.190 nan 0.000 0.452 521 M N -0.447 119.114 119.600 -0.065 0.000 2.319 521 M HA -0.129 4.348 4.480 -0.005 0.000 0.265 521 M C 1.810 178.095 176.300 -0.025 0.000 1.068 521 M CA 1.379 56.651 55.300 -0.047 0.000 1.118 521 M CB -0.508 32.071 32.600 -0.037 0.000 1.395 521 M HN 0.297 nan 8.290 nan 0.000 0.435 522 D N 0.353 120.744 120.400 -0.015 0.000 2.178 522 D HA -0.041 4.596 4.640 -0.005 0.000 0.202 522 D C 1.478 177.774 176.300 -0.007 0.000 0.974 522 D CA 1.494 55.492 54.000 -0.003 0.000 0.841 522 D CB -0.259 40.544 40.800 0.005 0.000 0.953 522 D HN 0.508 nan 8.370 nan 0.000 0.478 523 G N 0.697 109.488 108.800 -0.015 0.000 2.198 523 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.260 523 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.260 523 G C 1.190 176.089 174.900 -0.002 0.000 1.025 523 G CA 0.671 45.764 45.100 -0.011 0.000 0.769 523 G HN 0.206 nan 8.290 nan 0.000 0.507 524 K N -0.115 120.285 120.400 -0.000 0.000 2.190 524 K HA 0.154 4.471 4.320 -0.005 0.000 0.202 524 K C 1.407 178.011 176.600 0.007 0.000 1.045 524 K CA 0.480 56.770 56.287 0.006 0.000 0.976 524 K CB -0.018 32.487 32.500 0.008 0.000 0.849 524 K HN 0.459 nan 8.250 nan 0.000 0.468 525 K N 2.102 122.504 120.400 0.004 0.000 2.401 525 K HA -0.034 4.283 4.320 -0.005 0.000 0.278 525 K C -0.329 176.276 176.600 0.008 0.000 1.018 525 K CA 0.076 56.367 56.287 0.006 0.000 0.981 525 K CB 0.579 33.080 32.500 0.002 0.000 0.933 525 K HN -0.298 nan 8.250 nan 0.000 0.477 526 K N 3.358 123.768 120.400 0.018 0.000 2.326 526 K HA 0.245 4.562 4.320 -0.005 0.000 0.275 526 K C -0.631 175.990 176.600 0.034 0.000 1.018 526 K CA 0.132 56.437 56.287 0.030 0.000 0.962 526 K CB 0.509 33.029 32.500 0.033 0.000 0.953 526 K HN 0.427 nan 8.250 nan 0.000 0.475 527 I N 2.786 123.392 120.570 0.060 0.000 2.436 527 I HA 0.332 4.499 4.170 -0.005 0.000 0.289 527 I C 0.781 176.999 176.117 0.169 0.000 1.010 527 I CA -1.008 60.327 61.300 0.058 0.000 1.098 527 I CB 2.029 39.991 38.000 -0.063 0.000 1.266 527 I HN 0.656 nan 8.210 nan 0.000 0.434 528 G N 3.508 112.388 108.800 0.135 0.000 2.653 528 G HA2 0.092 4.050 3.960 -0.005 0.000 0.265 528 G HA3 0.092 4.050 3.960 -0.005 0.000 0.265 528 G C 0.695 175.737 174.900 0.237 0.000 1.237 528 G CA -0.153 45.036 45.100 0.148 0.000 0.946 528 G HN 0.643 nan 8.290 nan 0.000 0.522 529 K N -0.263 120.217 120.400 0.134 0.000 1.985 529 K HA -0.054 4.263 4.320 -0.005 0.000 0.210 529 K C 1.343 178.035 176.600 0.153 0.000 1.047 529 K CA 1.075 57.421 56.287 0.098 0.000 0.932 529 K CB -0.178 32.334 32.500 0.020 0.000 0.716 529 K HN 0.436 nan 8.250 nan 0.000 0.439 530 R N 0.890 121.460 120.500 0.118 0.000 2.220 530 R HA 0.253 4.590 4.340 -0.005 0.000 0.340 530 R C -1.014 175.364 176.300 0.130 0.000 1.076 530 R CA -0.415 55.752 56.100 0.111 0.000 0.920 530 R CB 1.249 31.605 30.300 0.093 0.000 1.062 530 R HN -0.060 nan 8.270 nan 0.000 0.469 531 V N 4.276 124.242 119.914 0.087 0.000 2.435 531 V HA 0.320 4.438 4.120 -0.005 0.000 0.290 531 V C 0.022 176.101 176.094 -0.024 0.000 1.030 531 V CA -0.806 61.502 62.300 0.013 0.000 0.881 531 V CB 2.027 33.810 31.823 -0.067 0.000 0.983 531 V HN 0.411 nan 8.190 nan 0.000 0.445 532 V N 6.146 126.005 119.914 -0.092 0.000 2.448 532 V HA 0.498 4.615 4.120 -0.005 0.000 0.295 532 V C -0.202 175.775 176.094 -0.195 0.000 1.025 532 V CA -0.420 61.803 62.300 -0.128 0.000 0.859 532 V CB 1.838 33.577 31.823 -0.142 0.000 0.988 532 V HN 0.671 nan 8.190 nan 0.000 0.431 533 I N 5.682 126.161 120.570 -0.152 0.000 2.312 533 I HA 0.327 4.494 4.170 -0.005 0.000 0.290 533 I C -0.595 175.438 176.117 -0.139 0.000 1.008 533 I CA -0.629 60.575 61.300 -0.161 0.000 1.226 533 I CB 1.582 39.496 38.000 -0.143 0.000 1.371 533 I HN 0.381 nan 8.210 nan 0.000 0.468 534 L N 7.652 128.785 121.223 -0.150 0.000 2.255 534 L HA 0.408 4.746 4.340 -0.005 0.000 0.289 534 L C -0.456 176.401 176.870 -0.021 0.000 1.046 534 L CA 0.170 54.945 54.840 -0.109 0.000 0.816 534 L CB 0.579 42.533 42.059 -0.174 0.000 1.197 534 L HN 0.537 nan 8.230 nan 0.000 0.427 535 N N 3.675 122.401 118.700 0.044 0.000 2.314 535 N HA 0.766 5.503 4.740 -0.005 0.000 0.304 535 N C -0.373 175.231 175.510 0.158 0.000 1.073 535 N CA 0.125 53.218 53.050 0.071 0.000 0.822 535 N CB 2.032 40.526 38.487 0.011 0.000 1.280 535 N HN 0.621 nan 8.380 nan 0.000 0.489 536 A N 2.258 125.156 122.820 0.130 0.000 2.596 536 A HA 0.213 4.530 4.320 -0.005 0.000 0.276 536 A C -0.632 176.994 177.584 0.070 0.000 0.962 536 A CA -0.371 51.700 52.037 0.057 0.000 1.010 536 A CB -0.407 18.614 19.000 0.035 0.000 1.220 536 A HN 0.710 nan 8.150 nan 0.000 0.549 537 D N -0.363 120.099 120.400 0.104 0.000 2.362 537 D HA 0.463 5.100 4.640 -0.005 0.000 0.247 537 D C 0.996 177.366 176.300 0.116 0.000 1.050 537 D CA 0.382 54.462 54.000 0.132 0.000 0.839 537 D CB 1.623 42.557 40.800 0.225 0.000 1.283 537 D HN 0.029 nan 8.370 nan 0.000 0.477 538 T N 0.333 114.975 114.554 0.148 0.000 3.206 538 T HA 0.140 4.488 4.350 -0.005 0.000 0.253 538 T C 0.582 175.453 174.700 0.284 0.000 1.042 538 T CA -0.194 62.017 62.100 0.184 0.000 0.931 538 T CB -0.503 68.490 68.868 0.209 0.000 1.029 538 T HN 0.489 nan 8.240 nan 0.000 0.564 539 Y N 0.448 120.805 120.300 0.095 0.000 3.288 539 Y HA 0.420 4.967 4.550 -0.005 0.000 0.346 539 Y C 1.264 177.230 175.900 0.109 0.000 1.333 539 Y CA -1.265 56.930 58.100 0.159 0.000 0.853 539 Y CB 0.624 39.158 38.460 0.124 0.000 1.155 539 Y HN 0.096 nan 8.280 nan 0.000 0.862 540 F N -0.614 119.375 119.950 0.064 0.000 2.569 540 F HA 0.086 4.611 4.527 -0.003 0.000 0.295 540 F C 1.786 177.504 175.800 -0.136 0.000 1.115 540 F CA 0.333 58.272 58.000 -0.102 0.000 1.450 540 F CB -0.556 38.236 39.000 -0.347 0.000 1.107 540 F HN 0.271 nan 8.300 nan 0.000 0.563 541 M N 2.407 121.577 119.600 -0.718 0.000 2.082 541 M HA -0.079 4.399 4.480 -0.005 0.000 0.258 541 M C 2.432 178.539 176.300 -0.321 0.000 1.071 541 M CA 2.183 57.168 55.300 -0.524 0.000 1.103 541 M CB -1.049 31.117 32.600 -0.724 0.000 1.307 541 M HN 0.285 nan 8.290 nan 0.000 0.409 542 A N -0.165 122.500 122.820 -0.259 0.000 1.883 542 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 542 A C -0.178 177.325 177.584 -0.135 0.000 1.186 542 A CA 1.875 53.798 52.037 -0.189 0.000 0.624 542 A CB -2.283 16.640 19.000 -0.128 0.000 0.822 542 A HN 0.478 nan 8.150 nan 0.000 0.444 543 P HA -0.074 nan 4.420 nan 0.000 0.216 543 P C 1.721 178.970 177.300 -0.085 0.000 1.153 543 P CA 1.788 64.844 63.100 -0.074 0.000 0.848 543 P CB -0.118 31.559 31.700 -0.038 0.000 0.787 544 S N -0.443 115.209 115.700 -0.080 0.000 2.356 544 S HA -0.101 4.366 4.470 -0.005 0.000 0.223 544 S C 1.898 176.423 174.600 -0.124 0.000 1.032 544 S CA 1.105 59.243 58.200 -0.103 0.000 1.005 544 S CB -1.226 61.934 63.200 -0.068 0.000 0.867 544 S HN 0.100 nan 8.310 nan 0.000 0.449 545 L N 1.116 122.252 121.223 -0.146 0.000 2.083 545 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 545 L C 2.824 179.611 176.870 -0.138 0.000 1.083 545 L CA 1.140 55.883 54.840 -0.162 0.000 0.752 545 L CB -0.758 41.174 42.059 -0.212 0.000 0.899 545 L HN 0.338 nan 8.230 nan 0.000 0.433 546 A N -0.063 122.682 122.820 -0.124 0.000 1.877 546 A HA -0.278 4.039 4.320 -0.005 0.000 0.216 546 A C 2.264 179.801 177.584 -0.079 0.000 1.186 546 A CA 1.981 53.959 52.037 -0.098 0.000 0.620 546 A CB -0.548 18.400 19.000 -0.087 0.000 0.822 546 A HN 0.492 nan 8.150 nan 0.000 0.443 547 E N -0.084 120.066 120.200 -0.083 0.000 2.031 547 E HA -0.267 4.081 4.350 -0.005 0.000 0.193 547 E C 2.117 178.677 176.600 -0.067 0.000 0.994 547 E CA 1.603 57.959 56.400 -0.074 0.000 0.800 547 E CB -0.199 29.450 29.700 -0.086 0.000 0.752 547 E HN 0.606 nan 8.360 nan 0.000 0.447 548 K N 0.395 120.745 120.400 -0.084 0.000 2.044 548 K HA -0.190 4.127 4.320 -0.005 0.000 0.210 548 K C 2.284 178.859 176.600 -0.042 0.000 1.049 548 K CA 1.685 57.927 56.287 -0.074 0.000 0.927 548 K CB -0.183 32.259 32.500 -0.097 0.000 0.713 548 K HN 0.212 nan 8.250 nan 0.000 0.443 549 L N 0.224 121.410 121.223 -0.062 0.000 2.109 549 L HA -0.095 4.242 4.340 -0.005 0.000 0.207 549 L C 2.669 179.597 176.870 0.097 0.000 1.086 549 L CA 1.004 55.826 54.840 -0.031 0.000 0.760 549 L CB -0.488 41.458 42.059 -0.188 0.000 0.910 549 L HN 0.294 nan 8.230 nan 0.000 0.437 550 A N 0.439 123.279 122.820 0.033 0.000 1.898 550 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 550 A C 2.399 180.005 177.584 0.038 0.000 1.181 550 A CA 2.166 54.230 52.037 0.044 0.000 0.620 550 A CB -1.014 17.989 19.000 0.005 0.000 0.819 550 A HN 0.499 nan 8.150 nan 0.000 0.442 551 T N -2.000 112.562 114.554 0.014 0.000 2.977 551 T HA 0.164 4.511 4.350 -0.005 0.000 0.271 551 T C 1.463 176.173 174.700 0.016 0.000 1.105 551 T CA 1.169 63.271 62.100 0.004 0.000 1.116 551 T CB -0.286 68.572 68.868 -0.016 0.000 0.878 551 T HN 0.564 nan 8.240 nan 0.000 0.509 552 A N 0.464 123.318 122.820 0.057 0.000 2.337 552 A HA 0.653 4.970 4.320 -0.005 0.000 0.227 552 A C 1.958 179.530 177.584 -0.019 0.000 1.259 552 A CA 0.355 52.429 52.037 0.061 0.000 0.870 552 A CB -0.896 18.195 19.000 0.152 0.000 0.927 552 A HN 1.089 nan 8.150 nan 0.000 0.497 553 G N -1.181 107.605 108.800 -0.023 0.000 2.194 553 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.236 553 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.236 553 G C 0.180 174.994 174.900 -0.143 0.000 0.987 553 G CA 0.176 45.215 45.100 -0.103 0.000 0.635 553 G HN 0.676 nan 8.290 nan 0.000 0.520 554 H N 1.056 120.118 119.070 -0.013 0.000 2.615 554 H HA 0.344 4.898 4.556 -0.004 0.000 0.363 554 H C 0.068 175.391 175.328 -0.007 0.000 1.148 554 H CA 0.264 56.306 56.048 -0.011 0.000 1.401 554 H CB 0.736 30.488 29.762 -0.017 0.000 1.461 554 H HN 0.401 nan 8.280 nan 0.000 0.588 555 E N 1.848 122.119 120.200 0.118 0.000 2.044 555 E HA 0.244 4.591 4.350 -0.005 0.000 0.282 555 E C -0.737 175.902 176.600 0.064 0.000 1.031 555 E CA -0.450 55.990 56.400 0.067 0.000 0.824 555 E CB 1.073 30.799 29.700 0.043 0.000 1.076 555 E HN 0.186 nan 8.360 nan 0.000 0.395 556 V N 3.361 123.300 119.914 0.043 0.000 2.435 556 V HA 0.333 4.450 4.120 -0.005 0.000 0.290 556 V C 0.124 176.216 176.094 -0.003 0.000 1.030 556 V CA -0.534 61.772 62.300 0.009 0.000 0.881 556 V CB 1.861 33.677 31.823 -0.013 0.000 0.983 556 V HN 0.617 nan 8.190 nan 0.000 0.445 557 T N 5.906 120.450 114.554 -0.017 0.000 2.841 557 T HA 0.612 4.959 4.350 -0.005 0.000 0.285 557 T C -0.394 174.278 174.700 -0.047 0.000 0.991 557 T CA -0.203 61.883 62.100 -0.023 0.000 0.966 557 T CB 1.102 69.961 68.868 -0.015 0.000 0.962 557 T HN 0.401 nan 8.240 nan 0.000 0.438 558 I N 3.234 123.777 120.570 -0.045 0.000 2.330 558 I HA 0.375 4.542 4.170 -0.005 0.000 0.289 558 I C -0.336 175.754 176.117 -0.044 0.000 1.001 558 I CA -0.956 60.313 61.300 -0.053 0.000 1.193 558 I CB 1.485 39.457 38.000 -0.047 0.000 1.345 558 I HN 0.242 nan 8.210 nan 0.000 0.461 559 V N 5.434 125.315 119.914 -0.055 0.000 2.333 559 V HA 0.239 4.356 4.120 -0.005 0.000 0.274 559 V C 0.214 176.316 176.094 0.013 0.000 1.028 559 V CA -0.144 62.130 62.300 -0.044 0.000 0.851 559 V CB 1.289 33.056 31.823 -0.093 0.000 1.000 559 V HN 0.760 nan 8.190 nan 0.000 0.456 560 S N 3.371 119.101 115.700 0.051 0.000 2.498 560 S HA 0.586 5.053 4.470 -0.005 0.000 0.317 560 S C 0.989 175.642 174.600 0.089 0.000 1.090 560 S CA 0.027 58.274 58.200 0.079 0.000 1.089 560 S CB 1.500 64.730 63.200 0.049 0.000 0.997 560 S HN 0.907 nan 8.310 nan 0.000 0.470 561 G N 2.755 111.615 108.800 0.100 0.000 3.042 561 G HA2 0.312 4.269 3.960 -0.005 0.000 0.212 561 G HA3 0.312 4.269 3.960 -0.005 0.000 0.212 561 G C 0.362 175.177 174.900 -0.140 0.000 1.166 561 G CA 0.617 45.674 45.100 -0.072 0.000 0.767 561 G HN 0.905 nan 8.290 nan 0.000 0.546 562 V N -4.373 115.520 119.914 -0.036 0.000 3.126 562 V HA 0.504 4.621 4.120 -0.005 0.000 0.314 562 V C -0.221 175.947 176.094 0.124 0.000 1.138 562 V CA -1.632 60.683 62.300 0.024 0.000 1.034 562 V CB 1.502 33.340 31.823 0.024 0.000 1.075 562 V HN 0.202 nan 8.190 nan 0.000 0.442 563 H N 2.044 121.160 119.070 0.077 0.000 3.145 563 H HA 0.203 4.756 4.556 -0.005 0.000 0.263 563 H C -0.165 175.238 175.328 0.126 0.000 1.057 563 H CA -0.461 55.655 56.048 0.114 0.000 1.477 563 H CB 0.921 30.759 29.762 0.127 0.000 1.529 563 H HN 0.716 nan 8.280 nan 0.000 0.508 564 L N 5.424 126.567 121.223 -0.132 0.000 2.601 564 L HA -0.041 4.296 4.340 -0.005 0.000 0.277 564 L C 0.959 177.738 176.870 -0.151 0.000 1.219 564 L CA 1.239 56.014 54.840 -0.109 0.000 0.915 564 L CB -0.166 41.852 42.059 -0.068 0.000 1.160 564 L HN 0.899 nan 8.230 nan 0.000 0.494 565 A N 3.161 125.974 122.820 -0.012 0.000 2.799 565 A HA -0.337 3.980 4.320 -0.005 0.000 0.287 565 A C 1.626 179.232 177.584 0.036 0.000 1.484 565 A CA 1.279 53.362 52.037 0.076 0.000 0.813 565 A CB -2.499 16.536 19.000 0.057 0.000 1.009 565 A HN 1.053 nan 8.150 nan 0.000 0.545 566 N N -1.151 117.553 118.700 0.007 0.000 2.094 566 N HA -0.207 4.530 4.740 -0.005 0.000 0.191 566 N C 1.309 176.783 175.510 -0.061 0.000 1.023 566 N CA 2.446 55.543 53.050 0.079 0.000 0.857 566 N CB -0.346 38.347 38.487 0.343 0.000 1.013 566 N HN 0.755 nan 8.380 nan 0.000 0.426 567 Y N 0.205 120.500 120.300 -0.007 0.000 2.421 567 Y HA 0.004 4.553 4.550 -0.003 0.000 0.292 567 Y C 1.818 177.669 175.900 -0.081 0.000 1.136 567 Y CA 1.053 59.151 58.100 -0.005 0.000 1.255 567 Y CB -0.016 38.387 38.460 -0.094 0.000 0.991 567 Y HN 0.186 nan 8.280 nan 0.000 0.552 568 M N -1.298 118.325 119.600 0.038 0.000 2.557 568 M HA -0.177 4.300 4.480 -0.005 0.000 0.259 568 M C 1.548 177.812 176.300 -0.060 0.000 1.086 568 M CA 0.660 56.017 55.300 0.094 0.000 1.096 568 M CB -0.203 32.540 32.600 0.238 0.000 1.424 568 M HN 0.304 nan 8.290 nan 0.000 0.488 569 H N -0.232 118.642 119.070 -0.327 0.000 2.357 569 H HA -0.069 4.484 4.556 -0.005 0.000 0.301 569 H C 1.830 176.948 175.328 -0.349 0.000 1.082 569 H CA 1.654 57.430 56.048 -0.455 0.000 1.342 569 H CB -0.355 28.911 29.762 -0.826 0.000 1.389 569 H HN 0.442 nan 8.280 nan 0.000 0.511 570 F N 0.517 120.441 119.950 -0.042 0.000 2.259 570 F HA -0.105 4.419 4.527 -0.006 0.000 0.298 570 F C 2.608 178.330 175.800 -0.130 0.000 1.088 570 F CA 1.130 59.034 58.000 -0.159 0.000 1.358 570 F CB -0.280 38.439 39.000 -0.469 0.000 1.040 570 F HN 0.127 nan 8.300 nan 0.000 0.505 571 T N -1.861 112.699 114.554 0.010 0.000 3.148 571 T HA 0.123 4.471 4.350 -0.005 0.000 0.253 571 T C 0.989 175.699 174.700 0.017 0.000 1.134 571 T CA 0.222 62.355 62.100 0.056 0.000 1.051 571 T CB -0.566 68.410 68.868 0.180 0.000 0.959 571 T HN 0.360 nan 8.240 nan 0.000 0.525 572 L N -0.786 120.440 121.223 0.005 0.000 4.560 572 L HA -0.226 4.111 4.340 -0.005 0.000 0.415 572 L C 1.173 178.083 176.870 0.067 0.000 1.123 572 L CA 1.149 55.968 54.840 -0.035 0.000 0.991 572 L CB -2.260 39.632 42.059 -0.279 0.000 2.127 572 L HN 0.371 nan 8.230 nan 0.000 0.765 573 E N -0.953 119.342 120.200 0.159 0.000 2.400 573 E HA -0.064 4.284 4.350 -0.005 0.000 0.195 573 E C 1.633 178.372 176.600 0.233 0.000 1.012 573 E CA 0.510 57.083 56.400 0.287 0.000 0.875 573 E CB 0.070 29.956 29.700 0.311 0.000 0.859 573 E HN 0.585 nan 8.360 nan 0.000 0.498 574 Y N 2.210 122.518 120.300 0.013 0.000 2.069 574 Y HA -0.234 4.313 4.550 -0.005 0.000 0.278 574 Y C -0.922 174.947 175.900 -0.051 0.000 1.175 574 Y CA 2.166 60.218 58.100 -0.079 0.000 1.134 574 Y CB -0.937 37.360 38.460 -0.272 0.000 0.965 574 Y HN 0.063 nan 8.280 nan 0.000 0.498 575 P HA -0.180 nan 4.420 nan 0.000 0.213 575 P C 1.101 178.296 177.300 -0.176 0.000 1.170 575 P CA 2.276 65.385 63.100 0.016 0.000 0.902 575 P CB -0.047 31.680 31.700 0.044 0.000 0.789 576 N N -1.364 117.145 118.700 -0.319 0.000 2.289 576 N HA -0.126 4.611 4.740 -0.005 0.000 0.184 576 N C 1.610 176.906 175.510 -0.358 0.000 1.016 576 N CA 1.009 53.680 53.050 -0.630 0.000 0.872 576 N CB -0.722 36.813 38.487 -1.587 0.000 0.973 576 N HN 0.107 nan 8.380 nan 0.000 0.433 577 M N 0.202 119.761 119.600 -0.068 0.000 2.099 577 M HA 0.030 4.507 4.480 -0.005 0.000 0.262 577 M C 1.719 177.939 176.300 -0.134 0.000 1.067 577 M CA 1.220 56.556 55.300 0.059 0.000 1.124 577 M CB -0.153 32.461 32.600 0.023 0.000 1.353 577 M HN -0.053 nan 8.290 nan 0.000 0.410 578 M N -0.447 118.975 119.600 -0.296 0.000 2.117 578 M HA -0.146 4.331 4.480 -0.005 0.000 0.262 578 M C 2.196 178.417 176.300 -0.132 0.000 1.065 578 M CA 1.710 56.839 55.300 -0.285 0.000 1.114 578 M CB -1.230 31.119 32.600 -0.418 0.000 1.361 578 M HN 0.302 nan 8.290 nan 0.000 0.408 579 R N -0.584 119.837 120.500 -0.132 0.000 2.081 579 R HA -0.163 4.174 4.340 -0.005 0.000 0.235 579 R C 2.308 178.589 176.300 -0.033 0.000 1.131 579 R CA 1.337 57.391 56.100 -0.077 0.000 0.960 579 R CB -0.389 29.839 30.300 -0.121 0.000 0.856 579 R HN 0.169 nan 8.270 nan 0.000 0.436 580 R N 1.413 121.880 120.500 -0.054 0.000 2.073 580 R HA -0.065 4.272 4.340 -0.005 0.000 0.234 580 R C 2.003 178.275 176.300 -0.048 0.000 1.134 580 R CA 1.505 57.589 56.100 -0.028 0.000 0.952 580 R CB -0.698 29.624 30.300 0.037 0.000 0.850 580 R HN 0.193 nan 8.270 nan 0.000 0.433 581 L N -0.196 120.997 121.223 -0.050 0.000 2.083 581 L HA -0.198 4.139 4.340 -0.005 0.000 0.209 581 L C 2.677 179.506 176.870 -0.068 0.000 1.083 581 L CA 1.692 56.496 54.840 -0.061 0.000 0.752 581 L CB -0.810 41.210 42.059 -0.064 0.000 0.899 581 L HN 0.454 nan 8.230 nan 0.000 0.433 582 H N 0.962 119.957 119.070 -0.125 0.000 2.357 582 H HA -0.152 4.401 4.556 -0.005 0.000 0.301 582 H C 1.912 177.097 175.328 -0.237 0.000 1.082 582 H CA 1.793 57.761 56.048 -0.133 0.000 1.342 582 H CB 0.281 29.985 29.762 -0.095 0.000 1.389 582 H HN 0.443 nan 8.280 nan 0.000 0.511 583 E N 0.498 120.568 120.200 -0.216 0.000 2.160 583 E HA -0.133 4.214 4.350 -0.005 0.000 0.195 583 E C 2.120 178.405 176.600 -0.525 0.000 0.991 583 E CA 0.816 57.022 56.400 -0.323 0.000 0.810 583 E CB 0.026 29.643 29.700 -0.138 0.000 0.742 583 E HN 0.471 nan 8.360 nan 0.000 0.466 584 L N 0.586 121.597 121.223 -0.353 0.000 2.612 584 L HA 0.052 4.389 4.340 -0.005 0.000 0.230 584 L C -0.125 176.624 176.870 -0.203 0.000 1.140 584 L CA -0.060 54.635 54.840 -0.242 0.000 0.896 584 L CB -0.446 41.549 42.059 -0.107 0.000 1.065 584 L HN 0.250 nan 8.230 nan 0.000 0.447 585 H N -1.733 117.258 119.070 -0.130 0.000 2.791 585 H HA -0.116 4.437 4.556 -0.005 0.000 0.302 585 H C 0.055 175.339 175.328 -0.074 0.000 1.198 585 H CA 0.182 56.155 56.048 -0.125 0.000 1.145 585 H CB -2.085 27.617 29.762 -0.099 0.000 1.385 585 H HN 0.082 nan 8.280 nan 0.000 0.409 586 V N 1.021 120.922 119.914 -0.021 0.000 2.455 586 V HA 0.059 4.176 4.120 -0.005 0.000 0.273 586 V C 1.080 177.175 176.094 0.002 0.000 1.045 586 V CA 0.014 62.309 62.300 -0.008 0.000 0.976 586 V CB 1.773 33.577 31.823 -0.033 0.000 0.993 586 V HN 0.316 nan 8.190 nan 0.000 0.475 587 E N 4.171 124.376 120.200 0.008 0.000 2.301 587 E HA 0.341 4.688 4.350 -0.005 0.000 0.275 587 E C -0.582 176.018 176.600 -0.000 0.000 1.030 587 E CA -0.463 55.944 56.400 0.011 0.000 0.852 587 E CB 0.929 30.635 29.700 0.009 0.000 1.060 587 E HN 0.749 nan 8.360 nan 0.000 0.401 588 E N 3.447 123.653 120.200 0.010 0.000 2.199 588 E HA 0.375 4.722 4.350 -0.005 0.000 0.269 588 E C -0.820 175.786 176.600 0.011 0.000 0.899 588 E CA -0.616 55.789 56.400 0.009 0.000 0.772 588 E CB 1.845 31.559 29.700 0.023 0.000 1.155 588 E HN 0.378 nan 8.360 nan 0.000 0.408 589 L N 2.860 124.081 121.223 -0.002 0.000 2.457 589 L HA 0.397 4.734 4.340 -0.005 0.000 0.252 589 L C 0.158 177.076 176.870 0.079 0.000 1.132 589 L CA -0.492 54.336 54.840 -0.020 0.000 0.938 589 L CB 1.008 42.971 42.059 -0.160 0.000 1.246 589 L HN 0.637 nan 8.230 nan 0.000 0.476 590 G N -0.158 108.727 108.800 0.141 0.000 2.599 590 G HA2 0.227 4.184 3.960 -0.005 0.000 0.264 590 G HA3 0.227 4.184 3.960 -0.005 0.000 0.264 590 G C 0.022 175.052 174.900 0.217 0.000 1.200 590 G CA -0.185 45.014 45.100 0.164 0.000 0.896 590 G HN 0.692 nan 8.290 nan 0.000 0.536 591 D N -1.069 119.389 120.400 0.097 0.000 2.837 591 D HA -0.139 4.499 4.640 -0.005 0.000 0.230 591 D C -0.048 176.067 176.300 -0.308 0.000 1.152 591 D CA 1.521 55.468 54.000 -0.089 0.000 0.736 591 D CB -1.390 39.417 40.800 0.012 0.000 1.084 591 D HN 0.600 nan 8.370 nan 0.000 0.429 592 H N -1.732 117.243 119.070 -0.159 0.000 2.806 592 H HA 0.666 5.219 4.556 -0.006 0.000 0.367 592 H C -0.654 174.541 175.328 -0.221 0.000 1.136 592 H CA -0.648 55.250 56.048 -0.249 0.000 1.178 592 H CB 1.424 31.078 29.762 -0.180 0.000 1.718 592 H HN -0.045 nan 8.280 nan 0.000 0.540 593 F N 0.378 119.928 119.950 -0.665 0.000 2.790 593 F HA 0.589 5.111 4.527 -0.009 0.000 0.337 593 F C -0.961 174.482 175.800 -0.595 0.000 1.163 593 F CA -1.335 56.311 58.000 -0.590 0.000 0.997 593 F CB 1.460 40.155 39.000 -0.508 0.000 1.437 593 F HN 0.600 nan 8.300 nan 0.000 0.512 594 C N 1.760 120.447 119.300 -1.022 0.000 2.345 594 C HA 0.563 5.020 4.460 -0.005 0.000 0.323 594 C C 0.979 175.898 174.990 -0.120 0.000 1.276 594 C CA 0.330 59.036 59.018 -0.519 0.000 1.543 594 C CB -0.126 27.253 27.740 -0.602 0.000 2.211 594 C HN 0.817 nan 8.230 nan 0.000 0.493 595 S N 4.551 120.322 115.700 0.119 0.000 2.456 595 S HA 0.173 4.640 4.470 -0.005 0.000 0.224 595 S C 0.448 175.052 174.600 0.006 0.000 1.035 595 S CA -0.041 58.236 58.200 0.128 0.000 0.940 595 S CB -0.030 63.254 63.200 0.140 0.000 0.799 595 S HN 0.946 nan 8.310 nan 0.000 0.508 596 R N -0.292 120.175 120.500 -0.055 0.000 2.664 596 R HA 0.681 5.018 4.340 -0.005 0.000 0.266 596 R C -2.079 174.244 176.300 0.038 0.000 1.046 596 R CA -0.914 55.183 56.100 -0.006 0.000 0.885 596 R CB 0.681 31.003 30.300 0.036 0.000 1.254 596 R HN 0.205 nan 8.270 nan 0.000 0.465 597 I N 0.868 121.513 120.570 0.125 0.000 2.608 597 I HA 0.469 4.637 4.170 -0.005 0.000 0.295 597 I C -0.299 175.971 176.117 0.256 0.000 1.049 597 I CA -0.865 60.565 61.300 0.216 0.000 1.063 597 I CB 2.432 40.523 38.000 0.152 0.000 1.248 597 I HN 0.647 nan 8.210 nan 0.000 0.424 598 E N 4.484 124.864 120.200 0.301 0.000 2.423 598 E HA 0.453 4.800 4.350 -0.005 0.000 0.269 598 E C -2.642 174.025 176.600 0.113 0.000 0.948 598 E CA -2.072 54.434 56.400 0.176 0.000 0.802 598 E CB 2.009 31.779 29.700 0.116 0.000 1.339 598 E HN 0.256 nan 8.360 nan 0.000 0.445 599 P HA 0.083 nan 4.420 nan 0.000 0.271 599 P C 0.222 177.405 177.300 -0.195 0.000 1.226 599 P CA 0.832 63.917 63.100 -0.025 0.000 0.765 599 P CB 0.413 32.096 31.700 -0.027 0.000 0.835 600 G N 2.502 111.049 108.800 -0.423 0.000 2.168 600 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.263 600 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.263 600 G C 0.085 174.338 174.900 -1.079 0.000 0.977 600 G CA 0.318 44.926 45.100 -0.820 0.000 0.659 600 G HN 0.822 nan 8.290 nan 0.000 0.533 601 R N -1.251 118.768 120.500 -0.802 0.000 2.664 601 R HA 0.697 5.035 4.340 -0.005 0.000 0.266 601 R C -0.688 175.860 176.300 0.415 0.000 1.046 601 R CA -0.668 55.325 56.100 -0.179 0.000 0.885 601 R CB 0.750 31.035 30.300 -0.024 0.000 1.254 601 R HN 0.811 nan 8.270 nan 0.000 0.465 602 M N -0.233 119.697 119.600 0.550 0.000 2.484 602 M HA 0.499 4.976 4.480 -0.005 0.000 0.289 602 M C -1.253 175.102 176.300 0.091 0.000 1.206 602 M CA -0.849 54.681 55.300 0.384 0.000 0.892 602 M CB 2.769 35.531 32.600 0.270 0.000 1.712 602 M HN 0.735 nan 8.290 nan 0.000 0.462 603 E N 3.960 123.926 120.200 -0.390 0.000 2.146 603 E HA 0.606 4.953 4.350 -0.005 0.000 0.282 603 E C -1.233 175.188 176.600 -0.299 0.000 0.989 603 E CA -0.688 55.240 56.400 -0.787 0.000 0.799 603 E CB 1.107 29.995 29.700 -1.354 0.000 1.088 603 E HN 0.736 nan 8.360 nan 0.000 0.397 604 I N 1.681 122.131 120.570 -0.200 0.000 2.863 604 I HA 0.660 4.827 4.170 -0.005 0.000 0.311 604 I C -1.128 174.955 176.117 -0.056 0.000 1.026 604 I CA -1.132 60.085 61.300 -0.137 0.000 1.077 604 I CB 1.415 39.331 38.000 -0.140 0.000 1.262 604 I HN 0.500 nan 8.210 nan 0.000 0.461 605 Y N 0.919 121.140 120.300 -0.132 0.000 2.571 605 Y HA 0.487 5.033 4.550 -0.007 0.000 0.341 605 Y C -1.111 174.672 175.900 -0.196 0.000 1.076 605 Y CA -1.313 56.615 58.100 -0.286 0.000 1.029 605 Y CB 0.731 38.749 38.460 -0.737 0.000 1.308 605 Y HN 0.680 nan 8.280 nan 0.000 0.461 606 N N 3.139 121.710 118.700 -0.215 0.000 2.458 606 N HA 0.102 4.839 4.740 -0.005 0.000 0.270 606 N C 0.989 176.348 175.510 -0.252 0.000 1.102 606 N CA -0.046 52.689 53.050 -0.525 0.000 0.967 606 N CB 1.051 39.341 38.487 -0.329 0.000 1.078 606 N HN 1.006 nan 8.380 nan 0.000 0.471 607 I N 0.452 120.744 120.570 -0.463 0.000 2.916 607 I HA -0.004 4.163 4.170 -0.005 0.000 0.267 607 I C 0.179 175.982 176.117 -0.523 0.000 1.263 607 I CA 0.641 61.656 61.300 -0.476 0.000 1.471 607 I CB -0.187 37.348 38.000 -0.776 0.000 1.089 607 I HN 0.411 nan 8.210 nan 0.000 0.468 608 W N 1.239 122.517 121.300 -0.035 0.000 2.862 608 W HA 0.487 5.147 4.660 -0.002 0.000 0.426 608 W C 1.908 178.419 176.519 -0.014 0.000 0.950 608 W CA -0.443 56.889 57.345 -0.021 0.000 2.150 608 W CB 0.667 30.107 29.460 -0.033 0.000 1.161 608 W HN 0.038 nan 8.180 nan 0.000 0.696 609 G N -0.247 108.633 108.800 0.133 0.000 2.712 609 G HA2 -0.098 3.860 3.960 -0.005 0.000 0.212 609 G HA3 -0.098 3.860 3.960 -0.005 0.000 0.212 609 G C 0.434 175.388 174.900 0.090 0.000 1.142 609 G CA 0.061 45.217 45.100 0.093 0.000 0.789 609 G HN 0.059 nan 8.290 nan 0.000 0.535 610 D N 0.721 121.180 120.400 0.099 0.000 2.357 610 D HA 0.287 4.924 4.640 -0.005 0.000 0.242 610 D C 0.917 177.267 176.300 0.082 0.000 1.153 610 D CA 0.112 54.159 54.000 0.078 0.000 0.918 610 D CB 1.361 42.206 40.800 0.075 0.000 1.181 610 D HN 0.078 nan 8.370 nan 0.000 0.435 611 G N -0.331 108.505 108.800 0.059 0.000 2.491 611 G HA2 0.112 4.069 3.960 -0.005 0.000 0.238 611 G HA3 0.112 4.069 3.960 -0.005 0.000 0.238 611 G C 1.143 176.074 174.900 0.050 0.000 1.277 611 G CA -0.137 44.992 45.100 0.049 0.000 0.851 611 G HN 0.390 nan 8.290 nan 0.000 0.573 612 S N 0.929 116.652 115.700 0.038 0.000 2.428 612 S HA -0.000 4.467 4.470 -0.005 0.000 0.230 612 S C 0.945 175.559 174.600 0.023 0.000 1.014 612 S CA 0.659 58.875 58.200 0.027 0.000 0.957 612 S CB 0.001 63.206 63.200 0.007 0.000 0.784 612 S HN 0.536 nan 8.310 nan 0.000 0.499 613 K N 1.733 122.147 120.400 0.023 0.000 2.234 613 K HA 0.319 4.636 4.320 -0.005 0.000 0.282 613 K C -0.200 176.417 176.600 0.027 0.000 1.039 613 K CA -0.409 55.890 56.287 0.021 0.000 0.928 613 K CB 1.017 33.528 32.500 0.018 0.000 1.039 613 K HN 0.201 nan 8.250 nan 0.000 0.470 614 R N 2.176 122.695 120.500 0.031 0.000 2.294 614 R HA 0.241 4.578 4.340 -0.005 0.000 0.319 614 R C -1.151 175.177 176.300 0.047 0.000 0.984 614 R CA -0.152 55.972 56.100 0.040 0.000 0.861 614 R CB 1.070 31.397 30.300 0.045 0.000 1.104 614 R HN 0.542 nan 8.270 nan 0.000 0.451 615 T N 4.139 118.723 114.554 0.049 0.000 2.921 615 T HA 0.123 4.470 4.350 -0.005 0.000 0.297 615 T C -1.300 173.446 174.700 0.078 0.000 1.013 615 T CA -0.465 61.671 62.100 0.061 0.000 0.990 615 T CB 0.879 69.766 68.868 0.031 0.000 1.023 615 T HN 0.510 nan 8.240 nan 0.000 0.447 616 Y N 3.519 123.824 120.300 0.007 0.000 2.537 616 Y HA 0.205 4.752 4.550 -0.005 0.000 0.339 616 Y C 1.164 177.068 175.900 0.006 0.000 1.066 616 Y CA 0.136 58.239 58.100 0.006 0.000 1.357 616 Y CB 0.229 38.693 38.460 0.005 0.000 1.175 616 Y HN 0.545 nan 8.280 nan 0.000 0.525 617 R N 4.626 124.789 120.500 -0.562 0.000 2.613 617 R HA 0.292 4.629 4.340 -0.005 0.000 0.361 617 R C 0.473 176.449 176.300 -0.541 0.000 1.072 617 R CA 0.195 56.052 56.100 -0.405 0.000 1.089 617 R CB 0.414 30.593 30.300 -0.201 0.000 1.343 617 R HN 0.979 nan 8.270 nan 0.000 0.571 618 G N 2.841 110.951 108.800 -1.150 0.000 2.828 618 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.463 618 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.463 618 G C -2.584 172.115 174.900 -0.335 0.000 1.394 618 G CA -1.076 43.634 45.100 -0.651 0.000 0.862 618 G HN 0.088 nan 8.290 nan 0.000 0.540 619 P HA 0.405 nan 4.420 nan 0.000 0.272 619 P C 1.152 178.422 177.300 -0.050 0.000 1.223 619 P CA 1.602 64.680 63.100 -0.036 0.000 0.784 619 P CB 0.867 32.577 31.700 0.016 0.000 0.923 620 G N 0.626 109.406 108.800 -0.033 0.000 2.253 620 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.251 620 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.251 620 G C -0.125 174.750 174.900 -0.042 0.000 0.998 620 G CA 0.155 45.237 45.100 -0.031 0.000 0.621 620 G HN 0.597 nan 8.290 nan 0.000 0.524 621 V N 1.256 121.129 119.914 -0.068 0.000 2.513 621 V HA 0.722 4.839 4.120 -0.005 0.000 0.299 621 V C 0.800 176.852 176.094 -0.070 0.000 1.035 621 V CA -0.012 62.245 62.300 -0.073 0.000 0.889 621 V CB 1.699 33.462 31.823 -0.099 0.000 0.988 621 V HN 0.606 nan 8.190 nan 0.000 0.440 622 S N 5.827 121.500 115.700 -0.045 0.000 2.562 622 S HA 0.243 4.710 4.470 -0.005 0.000 0.281 622 S C -1.048 173.532 174.600 -0.032 0.000 1.333 622 S CA -0.841 57.342 58.200 -0.028 0.000 1.052 622 S CB 0.952 64.143 63.200 -0.015 0.000 0.884 622 S HN 0.721 nan 8.310 nan 0.000 0.506 623 P HA 0.091 nan 4.420 nan 0.000 0.245 623 P C -0.261 177.045 177.300 0.011 0.000 1.212 623 P CA 0.344 63.442 63.100 -0.004 0.000 0.774 623 P CB 0.134 31.856 31.700 0.036 0.000 0.999 624 R N -0.113 120.394 120.500 0.011 0.000 2.807 624 R HA 0.348 4.685 4.340 -0.005 0.000 0.276 624 R C -0.410 175.898 176.300 0.014 0.000 0.979 624 R CA -0.976 55.136 56.100 0.020 0.000 0.928 624 R CB 1.065 31.386 30.300 0.034 0.000 1.191 624 R HN -0.104 nan 8.270 nan 0.000 0.471 625 D N 1.306 121.718 120.400 0.019 0.000 2.423 625 D HA 0.079 4.716 4.640 -0.005 0.000 0.238 625 D C 0.077 176.390 176.300 0.023 0.000 1.142 625 D CA 0.397 54.407 54.000 0.018 0.000 0.884 625 D CB 0.778 41.592 40.800 0.023 0.000 1.199 625 D HN 0.548 nan 8.370 nan 0.000 0.438 626 A N 2.487 125.318 122.820 0.018 0.000 2.483 626 A HA 0.002 4.319 4.320 -0.005 0.000 0.238 626 A C 0.673 178.283 177.584 0.043 0.000 1.070 626 A CA -0.245 51.805 52.037 0.021 0.000 0.770 626 A CB 0.094 19.100 19.000 0.010 0.000 1.008 626 A HN 0.496 nan 8.150 nan 0.000 0.497 627 N N 0.980 119.712 118.700 0.053 0.000 2.442 627 N HA 0.144 4.882 4.740 -0.005 0.000 0.265 627 N C 0.557 176.161 175.510 0.156 0.000 1.138 627 N CA 0.764 53.860 53.050 0.077 0.000 0.956 627 N CB 0.688 39.193 38.487 0.030 0.000 1.067 627 N HN 0.652 nan 8.380 nan 0.000 0.474 628 T N -0.952 113.685 114.554 0.138 0.000 3.296 628 T HA 0.080 4.427 4.350 -0.005 0.000 0.285 628 T C 1.006 175.816 174.700 0.183 0.000 1.014 628 T CA -0.211 62.002 62.100 0.188 0.000 0.920 628 T CB -0.655 68.277 68.868 0.107 0.000 1.143 628 T HN 0.340 nan 8.240 nan 0.000 0.522 629 S N -0.083 115.685 115.700 0.112 0.000 2.603 629 S HA 0.084 4.552 4.470 -0.005 0.000 0.220 629 S C 0.329 174.958 174.600 0.049 0.000 0.967 629 S CA -0.379 57.859 58.200 0.062 0.000 0.920 629 S CB -0.889 62.324 63.200 0.022 0.000 0.773 629 S HN 0.695 nan 8.310 nan 0.000 0.529 630 H N 3.333 122.443 119.070 0.066 0.000 3.034 630 H HA 0.403 4.956 4.556 -0.006 0.000 0.324 630 H C 0.748 176.067 175.328 -0.014 0.000 1.015 630 H CA 0.714 56.769 56.048 0.011 0.000 1.429 630 H CB 0.308 30.033 29.762 -0.061 0.000 1.429 630 H HN 0.577 nan 8.280 nan 0.000 0.585 631 R N 1.629 122.145 120.500 0.026 0.000 2.734 631 R HA 0.446 4.783 4.340 -0.005 0.000 0.271 631 R C -1.855 174.413 176.300 -0.052 0.000 1.021 631 R CA -1.162 54.971 56.100 0.054 0.000 0.893 631 R CB 1.265 31.620 30.300 0.092 0.000 1.244 631 R HN 0.420 nan 8.270 nan 0.000 0.464 632 W N 2.404 123.745 121.300 0.068 0.000 2.469 632 W HA 0.601 5.256 4.660 -0.008 0.000 0.320 632 W C 0.116 176.656 176.519 0.033 0.000 1.086 632 W CA -0.632 56.745 57.345 0.052 0.000 1.211 632 W CB 1.449 30.930 29.460 0.035 0.000 1.298 632 W HN 0.578 nan 8.180 nan 0.000 0.525 633 I N -0.942 119.794 120.570 0.275 0.000 2.689 633 I HA 0.614 4.781 4.170 -0.005 0.000 0.299 633 I C -0.389 175.848 176.117 0.200 0.000 1.059 633 I CA -1.220 60.189 61.300 0.182 0.000 1.055 633 I CB 2.090 40.155 38.000 0.108 0.000 1.243 633 I HN 0.354 nan 8.210 nan 0.000 0.425 634 E N 3.743 124.011 120.200 0.113 0.000 2.250 634 E HA 0.680 5.027 4.350 -0.005 0.000 0.265 634 E C -1.440 175.224 176.600 0.108 0.000 1.033 634 E CA -0.605 55.795 56.400 0.000 0.000 0.888 634 E CB 2.075 31.743 29.700 -0.053 0.000 1.151 634 E HN 0.585 nan 8.360 nan 0.000 0.412 635 F N -1.611 118.354 119.950 0.025 0.000 2.693 635 F HA 0.381 4.905 4.527 -0.006 0.000 0.309 635 F C -0.376 175.432 175.800 0.013 0.000 1.129 635 F CA -0.967 57.041 58.000 0.014 0.000 0.948 635 F CB 0.806 39.809 39.000 0.006 0.000 1.315 635 F HN 0.178 nan 8.300 nan 0.000 0.447 636 D N 0.397 120.964 120.400 0.278 0.000 2.338 636 D HA 0.171 4.808 4.640 -0.005 0.000 0.224 636 D C -0.086 176.404 176.300 0.318 0.000 0.967 636 D CA 1.022 55.130 54.000 0.180 0.000 0.896 636 D CB 0.564 41.435 40.800 0.119 0.000 1.028 636 D HN 0.387 nan 8.370 nan 0.000 0.493 637 S N 0.041 115.940 115.700 0.331 0.000 2.541 637 S HA 0.523 4.990 4.470 -0.005 0.000 0.280 637 S C -1.188 173.370 174.600 -0.069 0.000 1.112 637 S CA -0.701 57.604 58.200 0.175 0.000 0.925 637 S CB 2.576 65.803 63.200 0.045 0.000 1.067 637 S HN 0.059 nan 8.310 nan 0.000 0.479 638 L N 3.622 124.652 121.223 -0.322 0.000 2.325 638 L HA 0.686 5.023 4.340 -0.005 0.000 0.281 638 L C -1.263 175.417 176.870 -0.316 0.000 1.004 638 L CA -0.458 54.017 54.840 -0.608 0.000 0.823 638 L CB 1.266 42.671 42.059 -1.090 0.000 1.236 638 L HN 0.456 nan 8.230 nan 0.000 0.415 639 V N 6.566 126.319 119.914 -0.267 0.000 2.383 639 V HA 0.370 4.487 4.120 -0.005 0.000 0.275 639 V C 0.161 176.136 176.094 -0.199 0.000 1.036 639 V CA -0.491 61.682 62.300 -0.210 0.000 0.889 639 V CB 1.301 32.997 31.823 -0.211 0.000 0.985 639 V HN 0.599 nan 8.190 nan 0.000 0.459 640 L N 5.700 126.830 121.223 -0.155 0.000 2.257 640 L HA 0.483 4.820 4.340 -0.005 0.000 0.290 640 L C -0.214 176.595 176.870 -0.103 0.000 1.044 640 L CA -0.342 54.438 54.840 -0.101 0.000 0.810 640 L CB 1.409 43.446 42.059 -0.037 0.000 1.193 640 L HN 0.430 nan 8.230 nan 0.000 0.425 641 V N 1.472 121.334 119.914 -0.087 0.000 2.562 641 V HA 0.045 4.162 4.120 -0.005 0.000 0.274 641 V C 1.048 177.219 176.094 0.128 0.000 1.075 641 V CA 0.031 62.253 62.300 -0.130 0.000 1.204 641 V CB 0.510 32.145 31.823 -0.313 0.000 1.478 641 V HN 0.931 nan 8.190 nan 0.000 0.622 642 T N -2.370 112.325 114.554 0.235 0.000 3.057 642 T HA 0.538 4.886 4.350 -0.005 0.000 0.254 642 T C 0.865 175.722 174.700 0.263 0.000 1.094 642 T CA 0.700 62.953 62.100 0.256 0.000 1.088 642 T CB 0.887 69.899 68.868 0.241 0.000 0.934 642 T HN 1.048 nan 8.240 nan 0.000 0.497 643 G N 0.072 109.084 108.800 0.353 0.000 2.337 643 G HA2 0.459 4.416 3.960 -0.005 0.000 0.298 643 G HA3 0.459 4.416 3.960 -0.005 0.000 0.298 643 G C -1.932 172.882 174.900 -0.144 0.000 1.335 643 G CA -1.239 43.924 45.100 0.106 0.000 0.875 643 G HN 0.342 nan 8.290 nan 0.000 0.579 644 R N -0.290 119.983 120.500 -0.378 0.000 2.888 644 R HA 0.680 5.017 4.340 -0.005 0.000 0.266 644 R C -0.808 175.339 176.300 -0.255 0.000 1.020 644 R CA -1.029 54.739 56.100 -0.553 0.000 0.963 644 R CB 2.141 31.890 30.300 -0.919 0.000 1.197 644 R HN 0.870 nan 8.270 nan 0.000 0.481 645 H N -1.658 117.287 119.070 -0.208 0.000 2.851 645 H HA 0.396 4.968 4.556 0.027 0.000 0.372 645 H C -1.163 174.092 175.328 -0.121 0.000 1.158 645 H CA -0.851 55.124 56.048 -0.121 0.000 1.159 645 H CB 1.549 31.276 29.762 -0.060 0.000 1.757 645 H HN 0.345 nan 8.280 nan 0.000 0.546 646 S N 1.383 117.091 115.700 0.013 0.000 2.549 646 S HA -0.016 4.451 4.470 -0.005 0.000 0.283 646 S C 0.464 175.112 174.600 0.079 0.000 1.320 646 S CA -0.303 57.883 58.200 -0.024 0.000 1.058 646 S CB 0.586 63.771 63.200 -0.025 0.000 0.882 646 S HN 0.637 nan 8.310 nan 0.000 0.498 647 E N 1.693 121.906 120.200 0.022 0.000 1.986 647 E HA 0.225 4.572 4.350 -0.005 0.000 0.264 647 E C -0.059 176.583 176.600 0.071 0.000 1.023 647 E CA -0.764 55.681 56.400 0.075 0.000 0.834 647 E CB -0.663 29.058 29.700 0.034 0.000 1.111 647 E HN 0.654 nan 8.360 nan 0.000 0.417 648 C N 1.958 121.323 119.300 0.108 0.000 2.741 648 C HA 0.419 4.876 4.460 -0.005 0.000 0.267 648 C C 1.368 176.483 174.990 0.210 0.000 1.549 648 C CA -0.328 58.786 59.018 0.159 0.000 1.772 648 C CB -0.995 26.834 27.740 0.148 0.000 2.962 648 C HN 0.529 nan 8.230 nan 0.000 0.514 649 T N 1.394 116.034 114.554 0.143 0.000 2.674 649 T HA -0.153 4.194 4.350 -0.005 0.000 0.265 649 T C 1.876 176.646 174.700 0.117 0.000 1.039 649 T CA 1.651 63.820 62.100 0.114 0.000 1.150 649 T CB -0.200 68.717 68.868 0.081 0.000 0.864 649 T HN 0.625 nan 8.240 nan 0.000 0.427 650 L N 0.175 121.471 121.223 0.122 0.000 2.012 650 L HA -0.134 4.203 4.340 -0.005 0.000 0.210 650 L C 2.507 179.462 176.870 0.142 0.000 1.073 650 L CA 1.792 56.695 54.840 0.106 0.000 0.748 650 L CB -0.432 41.685 42.059 0.096 0.000 0.891 650 L HN 0.583 nan 8.230 nan 0.000 0.431 651 W N 1.332 122.647 121.300 0.025 0.000 2.333 651 W HA -0.286 4.367 4.660 -0.012 0.000 0.316 651 W C 2.023 178.584 176.519 0.070 0.000 1.215 651 W CA 2.146 59.516 57.345 0.041 0.000 1.278 651 W CB -0.665 28.817 29.460 0.037 0.000 1.154 651 W HN 0.324 nan 8.180 nan 0.000 0.486 652 N N 0.271 119.016 118.700 0.075 0.000 2.104 652 N HA -0.237 4.500 4.740 -0.005 0.000 0.190 652 N C 1.678 177.129 175.510 -0.098 0.000 1.024 652 N CA 2.017 55.039 53.050 -0.047 0.000 0.853 652 N CB -0.408 38.126 38.487 0.079 0.000 1.008 652 N HN 0.304 nan 8.380 nan 0.000 0.424 653 E N 0.805 120.985 120.200 -0.033 0.000 2.051 653 E HA -0.145 4.202 4.350 -0.005 0.000 0.192 653 E C 2.077 178.657 176.600 -0.034 0.000 0.991 653 E CA 0.775 57.160 56.400 -0.024 0.000 0.799 653 E CB -0.106 29.599 29.700 0.009 0.000 0.748 653 E HN 0.339 nan 8.360 nan 0.000 0.449 654 L N 1.000 122.204 121.223 -0.033 0.000 2.079 654 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 654 L C 2.446 179.378 176.870 0.103 0.000 1.081 654 L CA 0.975 55.854 54.840 0.065 0.000 0.752 654 L CB -0.338 41.713 42.059 -0.014 0.000 0.896 654 L HN 0.016 nan 8.230 nan 0.000 0.433 655 K N 0.042 120.311 120.400 -0.219 0.000 2.097 655 K HA -0.056 4.262 4.320 -0.005 0.000 0.205 655 K C 2.177 178.618 176.600 -0.265 0.000 1.050 655 K CA 1.381 57.473 56.287 -0.326 0.000 0.938 655 K CB -0.429 31.738 32.500 -0.555 0.000 0.718 655 K HN 0.278 nan 8.250 nan 0.000 0.442 656 A N 1.325 124.038 122.820 -0.178 0.000 1.972 656 A HA -0.130 4.187 4.320 -0.005 0.000 0.219 656 A C 1.619 179.116 177.584 -0.145 0.000 1.169 656 A CA 1.102 53.056 52.037 -0.138 0.000 0.635 656 A CB -0.222 18.727 19.000 -0.084 0.000 0.810 656 A HN 0.242 nan 8.150 nan 0.000 0.446 657 R N -0.473 119.960 120.500 -0.112 0.000 2.721 657 R HA 0.166 4.504 4.340 -0.005 0.000 0.296 657 R C 1.049 177.205 176.300 -0.240 0.000 1.174 657 R CA 0.160 56.204 56.100 -0.093 0.000 1.129 657 R CB 0.008 30.319 30.300 0.018 0.000 1.316 657 R HN 0.697 nan 8.270 nan 0.000 0.571 658 E N 1.149 121.013 120.200 -0.559 0.000 2.204 658 E HA -0.179 4.168 4.350 -0.005 0.000 0.195 658 E C 1.487 177.563 176.600 -0.873 0.000 0.990 658 E CA 1.604 57.202 56.400 -1.338 0.000 0.821 658 E CB 0.219 29.179 29.700 -1.233 0.000 0.750 658 E HN 0.335 nan 8.360 nan 0.000 0.477 659 S N -0.001 115.440 115.700 -0.431 0.000 2.469 659 S HA -0.137 4.330 4.470 -0.005 0.000 0.238 659 S C 1.461 175.978 174.600 -0.139 0.000 0.998 659 S CA 0.995 59.048 58.200 -0.245 0.000 0.957 659 S CB -0.123 62.982 63.200 -0.159 0.000 0.764 659 S HN 0.311 nan 8.310 nan 0.000 0.514 660 E N -0.311 119.831 120.200 -0.096 0.000 2.478 660 E HA 0.027 4.374 4.350 -0.005 0.000 0.194 660 E C 1.057 177.770 176.600 0.189 0.000 1.045 660 E CA 0.107 56.535 56.400 0.046 0.000 0.868 660 E CB -0.059 29.684 29.700 0.071 0.000 0.885 660 E HN 0.599 nan 8.360 nan 0.000 0.505 661 W N 1.436 122.704 121.300 -0.054 0.000 2.332 661 W HA -0.117 4.538 4.660 -0.008 0.000 0.321 661 W C 2.564 179.061 176.519 -0.037 0.000 1.219 661 W CA 0.963 58.276 57.345 -0.054 0.000 1.277 661 W CB -1.341 28.077 29.460 -0.070 0.000 1.161 661 W HN 0.089 nan 8.180 nan 0.000 0.476 662 A N 1.166 124.105 122.820 0.198 0.000 1.892 662 A HA -0.299 4.018 4.320 -0.005 0.000 0.218 662 A C 1.916 179.544 177.584 0.074 0.000 1.188 662 A CA 2.636 54.738 52.037 0.108 0.000 0.631 662 A CB -1.208 17.828 19.000 0.060 0.000 0.822 662 A HN 0.567 nan 8.150 nan 0.000 0.447 663 E N -0.757 119.480 120.200 0.061 0.000 2.265 663 E HA -0.154 4.193 4.350 -0.005 0.000 0.196 663 E C 0.720 177.345 176.600 0.040 0.000 0.996 663 E CA 1.168 57.593 56.400 0.041 0.000 0.832 663 E CB -0.394 29.323 29.700 0.029 0.000 0.756 663 E HN 0.602 nan 8.360 nan 0.000 0.491 664 N N 1.194 119.928 118.700 0.057 0.000 2.268 664 N HA -0.012 4.725 4.740 -0.005 0.000 0.204 664 N C -0.606 174.919 175.510 0.025 0.000 1.124 664 N CA 0.317 53.390 53.050 0.037 0.000 0.838 664 N CB 0.429 38.941 38.487 0.041 0.000 0.994 664 N HN 0.129 nan 8.380 nan 0.000 0.489 665 D N 0.790 121.212 120.400 0.036 0.000 2.772 665 D HA -0.183 4.454 4.640 -0.005 0.000 0.233 665 D C -0.220 176.090 176.300 0.015 0.000 1.143 665 D CA 0.700 54.717 54.000 0.028 0.000 0.700 665 D CB -1.292 39.517 40.800 0.015 0.000 1.076 665 D HN 0.416 nan 8.370 nan 0.000 0.430 666 I N 0.669 121.251 120.570 0.020 0.000 2.297 666 I HA 0.065 4.233 4.170 -0.005 0.000 0.291 666 I C 1.633 177.754 176.117 0.007 0.000 1.033 666 I CA -0.373 60.898 61.300 -0.050 0.000 1.253 666 I CB 1.173 39.067 38.000 -0.177 0.000 1.396 666 I HN -0.226 nan 8.210 nan 0.000 0.476 667 K N 4.049 124.443 120.400 -0.010 0.000 2.228 667 K HA 0.161 4.478 4.320 -0.005 0.000 0.202 667 K C 0.791 177.416 176.600 0.042 0.000 1.051 667 K CA 0.263 56.577 56.287 0.045 0.000 0.960 667 K CB 0.196 32.730 32.500 0.055 0.000 0.743 667 K HN 0.821 nan 8.250 nan 0.000 0.458 668 G N 0.044 108.761 108.800 -0.138 0.000 2.519 668 G HA2 0.466 4.423 3.960 -0.005 0.000 0.292 668 G HA3 0.466 4.423 3.960 -0.005 0.000 0.292 668 G C -1.746 172.647 174.900 -0.846 0.000 1.507 668 G CA -0.852 44.052 45.100 -0.326 0.000 0.806 668 G HN -0.026 nan 8.290 nan 0.000 0.523 669 I N 0.668 120.635 120.570 -1.005 0.000 2.533 669 I HA 0.446 4.613 4.170 -0.005 0.000 0.290 669 I C -1.258 174.538 176.117 -0.535 0.000 1.056 669 I CA -0.858 59.928 61.300 -0.857 0.000 1.057 669 I CB 2.239 39.707 38.000 -0.886 0.000 1.240 669 I HN 0.411 nan 8.210 nan 0.000 0.423 670 Y N 5.363 125.749 120.300 0.145 0.000 2.446 670 Y HA 0.567 5.114 4.550 -0.005 0.000 0.345 670 Y C -0.503 175.343 175.900 -0.091 0.000 0.984 670 Y CA -1.244 56.910 58.100 0.088 0.000 1.058 670 Y CB 1.708 40.164 38.460 -0.007 0.000 1.220 670 Y HN 0.339 nan 8.280 nan 0.000 0.455 671 L N 5.703 126.764 121.223 -0.271 0.000 2.287 671 L HA 0.707 5.044 4.340 -0.005 0.000 0.287 671 L C -0.571 176.131 176.870 -0.280 0.000 1.022 671 L CA -0.594 53.909 54.840 -0.562 0.000 0.814 671 L CB 0.257 41.477 42.059 -1.397 0.000 1.217 671 L HN 0.651 nan 8.230 nan 0.000 0.420 672 I N 2.063 122.527 120.570 -0.176 0.000 3.206 672 I HA 1.017 5.184 4.170 -0.005 0.000 0.313 672 I C 0.722 176.790 176.117 -0.082 0.000 1.103 672 I CA -0.329 60.909 61.300 -0.104 0.000 0.985 672 I CB 1.639 39.602 38.000 -0.063 0.000 1.240 672 I HN 0.831 nan 8.210 nan 0.000 0.464 673 G N 2.240 111.018 108.800 -0.037 0.000 2.564 673 G HA2 -0.274 3.684 3.960 -0.005 0.000 0.273 673 G HA3 -0.274 3.684 3.960 -0.005 0.000 0.273 673 G C 0.247 175.118 174.900 -0.049 0.000 1.242 673 G CA 0.686 45.776 45.100 -0.016 0.000 0.951 673 G HN 0.851 nan 8.290 nan 0.000 0.564 674 D N 0.619 120.982 120.400 -0.062 0.000 2.263 674 D HA 0.072 4.709 4.640 -0.005 0.000 0.208 674 D C 2.660 178.890 176.300 -0.117 0.000 0.971 674 D CA 1.720 55.653 54.000 -0.110 0.000 0.867 674 D CB -0.570 40.127 40.800 -0.171 0.000 0.929 674 D HN 0.794 nan 8.370 nan 0.000 0.492 675 A N 0.709 123.466 122.820 -0.105 0.000 2.015 675 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 675 A C 2.090 179.580 177.584 -0.157 0.000 1.163 675 A CA 1.231 53.200 52.037 -0.112 0.000 0.646 675 A CB -0.280 18.659 19.000 -0.102 0.000 0.806 675 A HN 0.216 nan 8.150 nan 0.000 0.448 676 E N -0.750 119.349 120.200 -0.169 0.000 2.060 676 E HA 0.295 4.642 4.350 -0.005 0.000 0.189 676 E C 0.269 176.803 176.600 -0.111 0.000 0.974 676 E CA 0.790 57.079 56.400 -0.185 0.000 0.808 676 E CB 0.114 29.714 29.700 -0.166 0.000 0.768 676 E HN 0.513 nan 8.360 nan 0.000 0.453 677 A N 0.840 123.607 122.820 -0.089 0.000 2.560 677 A HA 0.400 4.717 4.320 -0.005 0.000 0.300 677 A C -2.861 174.670 177.584 -0.089 0.000 1.062 677 A CA -1.191 50.801 52.037 -0.075 0.000 0.767 677 A CB 1.068 20.038 19.000 -0.051 0.000 1.288 677 A HN -0.078 nan 8.150 nan 0.000 0.396 678 P HA 0.208 nan 4.420 nan 0.000 0.261 678 P C -0.409 176.825 177.300 -0.110 0.000 1.183 678 P CA 0.458 63.458 63.100 -0.166 0.000 0.761 678 P CB 0.373 31.929 31.700 -0.240 0.000 0.785 679 R N 2.482 122.933 120.500 -0.081 0.000 2.950 679 R HA 0.546 4.883 4.340 -0.005 0.000 0.253 679 R C -0.061 176.245 176.300 0.010 0.000 1.168 679 R CA -1.294 54.791 56.100 -0.026 0.000 1.014 679 R CB 0.417 30.725 30.300 0.013 0.000 1.228 679 R HN 0.323 nan 8.270 nan 0.000 0.487 680 L N 1.316 122.565 121.223 0.044 0.000 2.417 680 L HA 0.230 4.568 4.340 -0.005 0.000 0.268 680 L C 2.050 178.987 176.870 0.113 0.000 1.158 680 L CA -0.173 54.735 54.840 0.113 0.000 0.819 680 L CB 0.410 42.519 42.059 0.083 0.000 1.112 680 L HN 0.520 nan 8.230 nan 0.000 0.458 681 I N 1.630 122.285 120.570 0.142 0.000 2.236 681 I HA -0.357 3.811 4.170 -0.005 0.000 0.249 681 I C 2.496 178.632 176.117 0.033 0.000 1.102 681 I CA 1.614 62.956 61.300 0.071 0.000 1.365 681 I CB -0.326 37.647 38.000 -0.044 0.000 1.051 681 I HN 0.868 nan 8.210 nan 0.000 0.420 682 A N 0.345 123.191 122.820 0.042 0.000 1.902 682 A HA -0.225 4.093 4.320 -0.005 0.000 0.217 682 A C 1.975 179.640 177.584 0.136 0.000 1.181 682 A CA 2.048 54.128 52.037 0.072 0.000 0.623 682 A CB -0.459 18.569 19.000 0.048 0.000 0.818 682 A HN 0.366 nan 8.150 nan 0.000 0.443 683 D N -0.299 120.172 120.400 0.120 0.000 2.234 683 D HA 0.108 4.745 4.640 -0.005 0.000 0.205 683 D C 2.193 178.628 176.300 0.226 0.000 0.962 683 D CA 1.110 55.216 54.000 0.177 0.000 0.855 683 D CB -0.265 40.589 40.800 0.090 0.000 0.951 683 D HN 0.412 nan 8.370 nan 0.000 0.500 684 A N 0.687 123.596 122.820 0.149 0.000 1.877 684 A HA -0.162 4.156 4.320 -0.005 0.000 0.216 684 A C 2.355 180.032 177.584 0.155 0.000 1.186 684 A CA 1.968 54.080 52.037 0.124 0.000 0.620 684 A CB -0.952 18.110 19.000 0.103 0.000 0.822 684 A HN 0.172 nan 8.150 nan 0.000 0.443 685 T N -0.632 114.035 114.554 0.189 0.000 2.720 685 T HA -0.163 4.184 4.350 -0.005 0.000 0.268 685 T C 1.597 176.440 174.700 0.238 0.000 1.037 685 T CA 1.635 63.876 62.100 0.235 0.000 1.144 685 T CB -0.426 68.632 68.868 0.318 0.000 0.864 685 T HN 0.515 nan 8.240 nan 0.000 0.444 686 F N 2.664 122.697 119.950 0.138 0.000 2.134 686 F HA -0.185 4.339 4.527 -0.006 0.000 0.299 686 F C 2.599 178.506 175.800 0.178 0.000 1.097 686 F CA 1.835 59.936 58.000 0.167 0.000 1.264 686 F CB -0.915 38.164 39.000 0.132 0.000 1.001 686 F HN 0.239 nan 8.300 nan 0.000 0.479 687 T N -1.989 112.573 114.554 0.013 0.000 2.746 687 T HA -0.090 4.257 4.350 -0.005 0.000 0.267 687 T C 2.314 176.920 174.700 -0.156 0.000 1.039 687 T CA 1.246 63.275 62.100 -0.118 0.000 1.142 687 T CB -1.646 67.237 68.868 0.026 0.000 0.866 687 T HN 0.336 nan 8.240 nan 0.000 0.444 688 G N 0.334 109.094 108.800 -0.066 0.000 2.418 688 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.217 688 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.217 688 G C 1.396 176.212 174.900 -0.140 0.000 1.158 688 G CA 0.989 46.043 45.100 -0.076 0.000 0.771 688 G HN 0.734 nan 8.290 nan 0.000 0.545 689 H N 0.008 118.950 119.070 -0.213 0.000 2.387 689 H HA 0.056 4.609 4.556 -0.005 0.000 0.299 689 H C 2.593 177.616 175.328 -0.507 0.000 1.090 689 H CA 1.667 57.532 56.048 -0.305 0.000 1.332 689 H CB 0.022 29.645 29.762 -0.232 0.000 1.386 689 H HN 0.271 nan 8.280 nan 0.000 0.516 690 R N 0.336 120.606 120.500 -0.383 0.000 2.062 690 R HA -0.106 4.232 4.340 -0.005 0.000 0.229 690 R C 2.319 178.477 176.300 -0.238 0.000 1.128 690 R CA 1.560 57.466 56.100 -0.322 0.000 0.960 690 R CB -0.237 29.859 30.300 -0.340 0.000 0.855 690 R HN 0.400 nan 8.270 nan 0.000 0.432 691 V N -1.251 118.522 119.914 -0.236 0.000 2.407 691 V HA -0.093 4.024 4.120 -0.005 0.000 0.248 691 V C 2.369 178.305 176.094 -0.263 0.000 1.055 691 V CA 1.643 63.801 62.300 -0.236 0.000 1.049 691 V CB -1.239 30.459 31.823 -0.209 0.000 0.662 691 V HN 0.351 nan 8.190 nan 0.000 0.455 692 A N 0.923 123.569 122.820 -0.290 0.000 1.865 692 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 692 A C 2.410 179.812 177.584 -0.305 0.000 1.191 692 A CA 2.034 53.877 52.037 -0.324 0.000 0.623 692 A CB -0.624 18.154 19.000 -0.370 0.000 0.826 692 A HN 0.498 nan 8.150 nan 0.000 0.444 693 R N -0.107 120.181 120.500 -0.352 0.000 2.152 693 R HA -0.068 4.269 4.340 -0.005 0.000 0.232 693 R C 0.532 176.770 176.300 -0.103 0.000 1.117 693 R CA 1.374 57.313 56.100 -0.269 0.000 0.981 693 R CB -0.269 29.730 30.300 -0.501 0.000 0.870 693 R HN 0.702 nan 8.270 nan 0.000 0.451 694 E N -0.024 120.111 120.200 -0.108 0.000 2.569 694 E HA 0.056 4.403 4.350 -0.005 0.000 0.205 694 E C 0.864 177.388 176.600 -0.128 0.000 1.006 694 E CA -0.301 56.066 56.400 -0.056 0.000 0.985 694 E CB 0.215 29.914 29.700 -0.003 0.000 1.060 694 E HN 0.030 nan 8.360 nan 0.000 0.460 695 I N 1.587 122.054 120.570 -0.173 0.000 2.423 695 I HA -0.242 3.925 4.170 -0.005 0.000 0.254 695 I C 1.575 177.634 176.117 -0.096 0.000 1.151 695 I CA 1.506 62.680 61.300 -0.210 0.000 1.421 695 I CB 0.303 38.113 38.000 -0.315 0.000 1.079 695 I HN 0.008 nan 8.210 nan 0.000 0.431 696 E N 0.703 120.891 120.200 -0.021 0.000 2.479 696 E HA 0.053 4.400 4.350 -0.005 0.000 0.193 696 E C 0.486 177.102 176.600 0.026 0.000 1.049 696 E CA 0.072 56.495 56.400 0.038 0.000 0.870 696 E CB -0.159 29.591 29.700 0.084 0.000 0.944 696 E HN 0.526 nan 8.360 nan 0.000 0.492 697 E N 0.334 120.530 120.200 -0.006 0.000 2.369 697 E HA 0.202 4.549 4.350 -0.005 0.000 0.255 697 E C 1.156 177.763 176.600 0.012 0.000 1.172 697 E CA 0.086 56.489 56.400 0.005 0.000 0.932 697 E CB 0.679 30.376 29.700 -0.005 0.000 1.040 697 E HN -0.024 nan 8.360 nan 0.000 0.454 698 A N 1.726 124.562 122.820 0.026 0.000 1.883 698 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 698 A C 1.100 178.715 177.584 0.052 0.000 1.186 698 A CA 1.777 53.840 52.037 0.043 0.000 0.624 698 A CB -0.154 18.871 19.000 0.040 0.000 0.822 698 A HN 0.457 nan 8.150 nan 0.000 0.444 699 N N -1.451 117.265 118.700 0.027 0.000 2.690 699 N HA 0.339 5.076 4.740 -0.005 0.000 0.255 699 N C -2.708 172.766 175.510 -0.059 0.000 1.195 699 N CA -1.951 51.119 53.050 0.032 0.000 0.790 699 N CB 1.168 39.694 38.487 0.065 0.000 1.216 699 N HN -0.144 nan 8.380 nan 0.000 0.528 700 P HA -0.114 nan 4.420 nan 0.000 0.226 700 P C 1.019 178.132 177.300 -0.312 0.000 1.146 700 P CA 0.833 63.692 63.100 -0.401 0.000 0.773 700 P CB 0.487 31.648 31.700 -0.898 0.000 0.772 701 Q N -0.575 119.139 119.800 -0.143 0.000 2.230 701 Q HA -0.035 4.302 4.340 -0.005 0.000 0.202 701 Q C 0.439 176.443 176.000 0.006 0.000 0.963 701 Q CA 1.147 56.950 55.803 -0.001 0.000 0.866 701 Q CB -0.039 28.790 28.738 0.153 0.000 0.931 701 Q HN 0.104 nan 8.270 nan 0.000 0.452 702 I N 0.966 121.543 120.570 0.012 0.000 2.433 702 I HA 0.455 4.622 4.170 -0.005 0.000 0.292 702 I C -0.312 175.827 176.117 0.036 0.000 1.001 702 I CA -1.287 60.034 61.300 0.035 0.000 1.119 702 I CB 0.777 38.802 38.000 0.042 0.000 1.289 702 I HN 0.048 nan 8.210 nan 0.000 0.438 703 A N 7.249 130.113 122.820 0.074 0.000 2.498 703 A HA 0.357 4.674 4.320 -0.005 0.000 0.239 703 A C 0.423 178.053 177.584 0.077 0.000 1.068 703 A CA -0.208 51.894 52.037 0.108 0.000 0.766 703 A CB -0.005 19.112 19.000 0.195 0.000 1.003 703 A HN 0.715 nan 8.150 nan 0.000 0.497 704 I N 0.457 121.076 120.570 0.081 0.000 2.823 704 I HA 0.442 4.609 4.170 -0.005 0.000 0.290 704 I C -1.901 174.226 176.117 0.017 0.000 1.091 704 I CA -1.974 59.351 61.300 0.042 0.000 1.365 704 I CB 0.234 38.265 38.000 0.051 0.000 1.427 704 I HN 0.429 nan 8.210 nan 0.000 0.583 705 P HA 0.076 nan 4.420 nan 0.000 0.268 705 P C -1.379 175.846 177.300 -0.126 0.000 1.208 705 P CA 0.362 63.353 63.100 -0.181 0.000 0.777 705 P CB 0.201 31.790 31.700 -0.186 0.000 0.875 706 Y N -1.814 118.446 120.300 -0.068 0.000 2.567 706 Y HA 0.549 5.096 4.550 -0.005 0.000 0.333 706 Y C 0.387 176.230 175.900 -0.094 0.000 1.106 706 Y CA -1.657 56.374 58.100 -0.115 0.000 1.157 706 Y CB 1.073 39.437 38.460 -0.160 0.000 1.277 706 Y HN 0.100 nan 8.280 nan 0.000 0.490 707 K N 2.685 123.150 120.400 0.108 0.000 2.416 707 K HA 0.171 4.488 4.320 -0.005 0.000 0.283 707 K C -0.561 176.175 176.600 0.228 0.000 1.037 707 K CA 0.028 56.354 56.287 0.066 0.000 0.995 707 K CB 0.414 32.849 32.500 -0.109 0.000 0.938 707 K HN 0.660 nan 8.250 nan 0.000 0.475 708 R N 2.417 123.018 120.500 0.169 0.000 2.368 708 R HA 0.114 4.452 4.340 -0.005 0.000 0.302 708 R C -0.229 176.173 176.300 0.170 0.000 1.002 708 R CA -0.392 55.823 56.100 0.191 0.000 0.929 708 R CB 1.066 31.427 30.300 0.101 0.000 1.073 708 R HN 0.540 nan 8.270 nan 0.000 0.464 709 E N 2.318 122.614 120.200 0.160 0.000 2.490 709 E HA 0.132 4.479 4.350 -0.005 0.000 0.232 709 E C -0.784 175.860 176.600 0.074 0.000 1.091 709 E CA -0.118 56.352 56.400 0.116 0.000 1.050 709 E CB 1.209 30.965 29.700 0.093 0.000 1.342 709 E HN 0.418 nan 8.360 nan 0.000 0.454 710 T N 1.484 116.079 114.554 0.069 0.000 2.863 710 T HA 0.308 4.656 4.350 -0.005 0.000 0.285 710 T C 0.315 175.047 174.700 0.053 0.000 1.009 710 T CA -0.609 61.523 62.100 0.052 0.000 0.989 710 T CB 1.782 70.680 68.868 0.050 0.000 1.004 710 T HN 0.329 nan 8.240 nan 0.000 0.455 711 I N 2.379 122.981 120.570 0.052 0.000 2.872 711 I HA 0.334 4.501 4.170 -0.005 0.000 0.291 711 I C 0.178 176.338 176.117 0.070 0.000 1.216 711 I CA -0.100 61.237 61.300 0.063 0.000 1.424 711 I CB 0.328 38.376 38.000 0.079 0.000 1.351 711 I HN 0.713 nan 8.210 nan 0.000 0.592 712 A N 8.688 131.539 122.820 0.052 0.000 2.258 712 A HA 0.186 4.503 4.320 -0.005 0.000 0.316 712 A C -0.450 177.163 177.584 0.050 0.000 1.279 712 A CA -0.643 51.423 52.037 0.048 0.000 0.876 712 A CB 0.320 19.321 19.000 0.001 0.000 1.170 712 A HN 0.906 nan 8.150 nan 0.000 0.520 713 W N 3.212 124.454 121.300 -0.097 0.000 2.385 713 W HA 0.312 4.970 4.660 -0.004 0.000 0.336 713 W C 0.750 177.064 176.519 -0.342 0.000 1.351 713 W CA 1.824 59.083 57.345 -0.144 0.000 1.295 713 W CB 0.336 29.756 29.460 -0.067 0.000 1.239 713 W HN 1.374 nan 8.180 nan 0.000 0.565 714 G N 3.420 111.390 108.800 -1.383 0.000 2.231 714 G HA2 -0.224 3.734 3.960 -0.005 0.000 0.206 714 G HA3 -0.224 3.734 3.960 -0.005 0.000 0.206 714 G C -0.148 174.006 174.900 -1.243 0.000 0.996 714 G CA 0.027 43.941 45.100 -1.977 0.000 0.645 714 G HN 0.539 nan 8.290 nan 0.000 0.498 715 T N 4.001 118.172 114.554 -0.638 0.000 2.833 715 T HA 0.600 4.947 4.350 -0.005 0.000 0.297 715 T C -2.452 172.171 174.700 -0.128 0.000 1.015 715 T CA -0.767 61.159 62.100 -0.291 0.000 0.963 715 T CB 2.840 71.609 68.868 -0.166 0.000 0.955 715 T HN 0.239 nan 8.240 nan 0.000 0.449 716 P HA 0.155 nan 4.420 nan 0.000 0.278 716 P C 0.623 177.962 177.300 0.064 0.000 1.238 716 P CA -0.413 62.726 63.100 0.066 0.000 0.794 716 P CB 1.109 32.864 31.700 0.090 0.000 0.955 717 H N 2.607 121.690 119.070 0.021 0.000 2.389 717 H HA -0.007 4.546 4.556 -0.005 0.000 0.299 717 H C 0.350 175.684 175.328 0.011 0.000 1.081 717 H CA 0.668 56.721 56.048 0.009 0.000 1.345 717 H CB 0.246 30.016 29.762 0.013 0.000 1.393 717 H HN 0.232 nan 8.280 nan 0.000 0.520 718 M N 3.598 123.211 119.600 0.021 0.000 2.194 718 M HA 0.209 4.686 4.480 -0.005 0.000 0.347 718 M C -2.372 173.902 176.300 -0.044 0.000 1.439 718 M CA -2.346 52.940 55.300 -0.023 0.000 1.131 718 M CB 0.887 33.523 32.600 0.059 0.000 1.733 718 M HN -0.079 nan 8.290 nan 0.000 0.467 719 P HA 0.161 nan 4.420 nan 0.000 0.263 719 P C 0.611 177.897 177.300 -0.022 0.000 1.195 719 P CA 0.902 63.970 63.100 -0.052 0.000 0.762 719 P CB 0.377 32.041 31.700 -0.060 0.000 0.799 720 G N 2.179 110.972 108.800 -0.013 0.000 2.176 720 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.253 720 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.253 720 G C 0.527 175.429 174.900 0.003 0.000 0.979 720 G CA -0.103 44.995 45.100 -0.004 0.000 0.641 720 G HN 0.885 nan 8.290 nan 0.000 0.530 721 G N -0.546 108.261 108.800 0.012 0.000 2.616 721 G HA2 0.448 4.406 3.960 -0.005 0.000 0.268 721 G HA3 0.448 4.406 3.960 -0.005 0.000 0.268 721 G C -0.151 174.760 174.900 0.018 0.000 1.213 721 G CA 0.145 45.256 45.100 0.018 0.000 0.926 721 G HN 0.439 nan 8.290 nan 0.000 0.523 722 N N -0.328 118.363 118.700 -0.014 0.000 2.419 722 N HA 0.256 4.993 4.740 -0.005 0.000 0.277 722 N C 0.650 176.107 175.510 -0.089 0.000 1.006 722 N CA -1.092 51.905 53.050 -0.088 0.000 0.923 722 N CB 1.198 39.603 38.487 -0.138 0.000 1.140 722 N HN 0.360 nan 8.380 nan 0.000 0.488 723 F N 1.839 121.701 119.950 -0.147 0.000 2.664 723 F HA 0.427 4.951 4.527 -0.005 0.000 0.296 723 F C 0.507 176.190 175.800 -0.196 0.000 1.125 723 F CA -0.254 57.624 58.000 -0.204 0.000 1.444 723 F CB -0.040 38.726 39.000 -0.390 0.000 1.114 723 F HN 0.106 nan 8.300 nan 0.000 0.576 724 K N 1.716 121.553 120.400 -0.939 0.000 2.219 724 K HA 0.292 4.609 4.320 -0.005 0.000 0.258 724 K C 0.004 176.490 176.600 -0.189 0.000 1.008 724 K CA -0.509 55.447 56.287 -0.552 0.000 0.928 724 K CB 1.028 33.157 32.500 -0.617 0.000 0.983 724 K HN 0.139 nan 8.250 nan 0.000 0.484 725 I N 2.525 123.049 120.570 -0.078 0.000 2.598 725 I HA -0.072 4.096 4.170 -0.005 0.000 0.284 725 I C 0.085 176.024 176.117 -0.297 0.000 1.140 725 I CA 0.825 62.008 61.300 -0.195 0.000 1.420 725 I CB 0.131 37.996 38.000 -0.224 0.000 1.387 725 I HN 0.445 nan 8.210 nan 0.000 0.553 726 E N 6.432 126.432 120.200 -0.333 0.000 2.279 726 E HA 0.317 4.664 4.350 -0.005 0.000 0.252 726 E C -1.522 174.934 176.600 -0.240 0.000 0.894 726 E CA -0.709 55.548 56.400 -0.237 0.000 0.785 726 E CB 1.462 31.085 29.700 -0.129 0.000 1.237 726 E HN 0.327 nan 8.360 nan 0.000 0.418 727 Y N 1.519 121.819 120.300 -0.000 0.000 2.304 727 Y HA 0.169 4.716 4.550 -0.005 0.000 0.328 727 Y C 0.714 176.613 175.900 -0.002 0.000 1.123 727 Y CA -0.575 57.526 58.100 0.001 0.000 1.218 727 Y CB 0.847 39.307 38.460 0.001 0.000 1.207 727 Y HN 0.167 nan 8.280 nan 0.000 0.495 728 K N 4.078 124.581 120.400 0.172 0.000 2.183 728 K HA 0.361 4.678 4.320 -0.005 0.000 0.272 728 K C -0.562 176.082 176.600 0.075 0.000 1.113 728 K CA -0.261 56.080 56.287 0.090 0.000 0.949 728 K CB -0.080 32.458 32.500 0.062 0.000 1.365 728 K HN 0.519 nan 8.250 nan 0.000 0.420 729 V N 0.000 119.953 119.914 0.064 0.000 2.409 729 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 729 V CA 0.000 62.323 62.300 0.038 0.000 1.235 729 V CB 0.000 31.846 31.823 0.038 0.000 1.184 729 V HN 0.000 nan 8.190 nan 0.000 0.556