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 1o94_1_A 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 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 R N 0.915 121.429 120.500 0.023 0.000 2.522 2 R HA 0.131 4.478 4.340 0.012 0.000 0.284 2 R C -0.481 175.906 176.300 0.146 0.000 1.032 2 R CA -0.052 56.119 56.100 0.118 0.000 1.049 2 R CB 0.344 30.677 30.300 0.056 0.000 0.956 2 R HN 0.721 nan 8.270 nan 0.000 0.422 3 D N 4.799 125.323 120.400 0.206 0.000 2.472 3 D HA -0.014 4.633 4.640 0.012 0.000 0.248 3 D C -1.380 174.865 176.300 -0.091 0.000 1.174 3 D CA -0.673 53.285 54.000 -0.071 0.000 0.883 3 D CB 1.676 42.221 40.800 -0.425 0.000 1.149 3 D HN 0.528 nan 8.370 nan 0.000 0.488 4 P HA -0.229 nan 4.420 nan 0.000 0.218 4 P C 1.367 178.664 177.300 -0.005 0.000 1.146 4 P CA 1.370 64.466 63.100 -0.007 0.000 0.813 4 P CB 0.058 31.752 31.700 -0.009 0.000 0.778 5 K N -2.185 118.167 120.400 -0.080 0.000 2.362 5 K HA -0.097 4.230 4.320 0.012 0.000 0.200 5 K C 1.688 178.356 176.600 0.113 0.000 1.046 5 K CA 1.456 57.727 56.287 -0.026 0.000 0.952 5 K CB -1.468 30.996 32.500 -0.061 0.000 0.753 5 K HN 0.764 nan 8.250 nan 0.000 0.466 6 H N -0.196 118.958 119.070 0.141 0.000 2.539 6 H HA 0.116 4.679 4.556 0.012 0.000 0.267 6 H C 1.163 176.649 175.328 0.262 0.000 0.982 6 H CA -0.038 56.135 56.048 0.208 0.000 1.146 6 H CB 0.208 30.175 29.762 0.342 0.000 1.382 6 H HN 0.218 nan 8.280 nan 0.000 0.577 7 D N 1.246 121.821 120.400 0.293 0.000 2.149 7 D HA -0.174 4.474 4.640 0.012 0.000 0.198 7 D C 2.051 178.477 176.300 0.210 0.000 0.990 7 D CA 0.695 54.861 54.000 0.276 0.000 0.839 7 D CB -0.139 40.746 40.800 0.142 0.000 0.948 7 D HN 0.434 nan 8.370 nan 0.000 0.460 8 I N 0.557 121.187 120.570 0.101 0.000 2.248 8 I HA -0.263 3.914 4.170 0.012 0.000 0.248 8 I C 1.823 177.865 176.117 -0.124 0.000 1.107 8 I CA 0.980 62.280 61.300 -0.001 0.000 1.373 8 I CB 0.082 38.069 38.000 -0.021 0.000 1.055 8 I HN -0.024 nan 8.210 nan 0.000 0.418 9 L N -0.461 120.626 121.223 -0.227 0.000 2.456 9 L HA -0.133 4.214 4.340 0.012 0.000 0.224 9 L C 1.133 177.373 176.870 -1.050 0.000 1.148 9 L CA 0.839 55.246 54.840 -0.721 0.000 0.825 9 L CB -0.445 41.064 42.059 -0.916 0.000 0.937 9 L HN 0.231 nan 8.230 nan 0.000 0.450 10 F N -0.816 119.054 119.950 -0.134 0.000 2.654 10 F HA 0.199 4.734 4.527 0.012 0.000 0.303 10 F C 0.915 176.689 175.800 -0.044 0.000 1.099 10 F CA -0.532 57.429 58.000 -0.065 0.000 1.270 10 F CB 0.265 39.270 39.000 0.009 0.000 1.024 10 F HN -0.036 nan 8.300 nan 0.000 0.548 11 E N 3.437 123.634 120.200 -0.004 0.000 2.331 11 E HA 0.161 4.518 4.350 0.012 0.000 0.272 11 E C -2.194 174.396 176.600 -0.017 0.000 1.036 11 E CA -2.019 54.385 56.400 0.008 0.000 0.864 11 E CB 0.562 30.256 29.700 -0.011 0.000 1.035 11 E HN -0.072 nan 8.360 nan 0.000 0.408 12 P HA 0.170 nan 4.420 nan 0.000 0.274 12 P C -0.649 176.652 177.300 0.002 0.000 1.246 12 P CA -0.041 63.068 63.100 0.014 0.000 0.795 12 P CB 1.072 32.789 31.700 0.029 0.000 1.006 13 I N -0.285 120.292 120.570 0.012 0.000 2.644 13 I HA 0.217 4.395 4.170 0.012 0.000 0.291 13 I C -0.899 175.231 176.117 0.023 0.000 1.180 13 I CA -0.993 60.313 61.300 0.009 0.000 1.040 13 I CB 2.373 40.371 38.000 -0.003 0.000 1.255 13 I HN 0.162 nan 8.210 nan 0.000 0.422 14 Q N 7.075 126.885 119.800 0.017 0.000 2.314 14 Q HA 0.509 4.857 4.340 0.012 0.000 0.258 14 Q C -1.027 174.983 176.000 0.018 0.000 0.954 14 Q CA -0.003 55.812 55.803 0.019 0.000 0.890 14 Q CB 0.912 29.657 28.738 0.012 0.000 1.210 14 Q HN 0.533 nan 8.270 nan 0.000 0.410 15 I N 2.119 122.702 120.570 0.022 0.000 2.495 15 I HA 0.764 4.941 4.170 0.012 0.000 0.277 15 I C 0.668 176.785 176.117 0.000 0.000 1.045 15 I CA -0.450 60.855 61.300 0.009 0.000 1.135 15 I CB 0.908 38.920 38.000 0.020 0.000 1.241 15 I HN 0.772 nan 8.210 nan 0.000 0.469 16 G N 7.445 116.238 108.800 -0.012 0.000 2.651 16 G HA2 -0.289 3.678 3.960 0.012 0.000 0.315 16 G HA3 -0.289 3.678 3.960 0.012 0.000 0.315 16 G C -1.396 173.502 174.900 -0.003 0.000 1.258 16 G CA 0.435 45.527 45.100 -0.014 0.000 1.002 16 G HN 0.598 nan 8.290 nan 0.000 0.551 17 P HA 0.197 nan 4.420 nan 0.000 0.245 17 P C 0.285 177.592 177.300 0.011 0.000 1.212 17 P CA 1.030 64.132 63.100 0.004 0.000 0.774 17 P CB 0.242 31.944 31.700 0.003 0.000 0.999 18 K N -0.450 119.962 120.400 0.020 0.000 2.350 18 K HA 0.514 4.842 4.320 0.012 0.000 0.241 18 K C -0.271 176.351 176.600 0.037 0.000 0.994 18 K CA -0.412 55.894 56.287 0.032 0.000 0.839 18 K CB 1.535 34.067 32.500 0.052 0.000 1.244 18 K HN -0.276 nan 8.250 nan 0.000 0.443 19 T N 1.762 116.341 114.554 0.042 0.000 2.786 19 T HA 0.421 4.778 4.350 0.012 0.000 0.283 19 T C 0.112 174.853 174.700 0.069 0.000 0.992 19 T CA -0.645 61.482 62.100 0.046 0.000 0.954 19 T CB 0.598 69.486 68.868 0.034 0.000 0.934 19 T HN 0.228 nan 8.240 nan 0.000 0.440 20 L N 4.189 125.461 121.223 0.083 0.000 2.360 20 L HA 0.355 4.702 4.340 0.012 0.000 0.276 20 L C 2.137 179.054 176.870 0.078 0.000 1.121 20 L CA -0.520 54.385 54.840 0.107 0.000 0.845 20 L CB 0.744 42.889 42.059 0.143 0.000 1.143 20 L HN 0.708 nan 8.230 nan 0.000 0.452 21 R N 1.986 122.538 120.500 0.087 0.000 2.148 21 R HA -0.057 4.290 4.340 0.012 0.000 0.227 21 R C 0.099 176.441 176.300 0.070 0.000 1.103 21 R CA 1.172 57.320 56.100 0.080 0.000 0.983 21 R CB -0.222 30.136 30.300 0.096 0.000 0.874 21 R HN 0.846 nan 8.270 nan 0.000 0.451 22 N N -1.771 116.954 118.700 0.042 0.000 3.344 22 N HA 0.209 4.957 4.740 0.012 0.000 0.296 22 N C -0.604 174.815 175.510 -0.153 0.000 1.571 22 N CA -1.102 51.901 53.050 -0.078 0.000 0.844 22 N CB 0.582 39.014 38.487 -0.091 0.000 1.718 22 N HN -0.245 nan 8.380 nan 0.000 0.589 23 R N -0.686 119.555 120.500 -0.433 0.000 2.388 23 R HA 0.346 4.694 4.340 0.012 0.000 0.247 23 R C -0.645 175.453 176.300 -0.335 0.000 0.931 23 R CA -0.173 55.700 56.100 -0.379 0.000 1.082 23 R CB -1.120 28.894 30.300 -0.476 0.000 1.135 23 R HN 0.526 nan 8.270 nan 0.000 0.525 24 F N 0.547 120.437 119.950 -0.099 0.000 2.391 24 F HA 0.248 4.782 4.527 0.012 0.000 0.359 24 F C -0.019 175.968 175.800 0.311 0.000 1.122 24 F CA -1.095 56.861 58.000 -0.074 0.000 1.120 24 F CB 0.744 39.403 39.000 -0.568 0.000 1.142 24 F HN -0.095 nan 8.300 nan 0.000 0.483 25 Y N 3.984 124.619 120.300 0.557 0.000 2.326 25 Y HA 0.219 4.776 4.550 0.012 0.000 0.329 25 Y C -0.452 175.742 175.900 0.489 0.000 0.973 25 Y CA -0.974 57.414 58.100 0.480 0.000 1.162 25 Y CB 1.155 39.792 38.460 0.294 0.000 1.147 25 Y HN 0.483 nan 8.280 nan 0.000 0.456 26 Q N 7.133 127.030 119.800 0.162 0.000 2.369 26 Q HA 0.333 4.680 4.340 0.012 0.000 0.247 26 Q C -0.316 175.696 176.000 0.020 0.000 1.083 26 Q CA -0.444 55.320 55.803 -0.064 0.000 0.905 26 Q CB 0.449 28.980 28.738 -0.344 0.000 1.305 26 Q HN 0.748 nan 8.270 nan 0.000 0.465 27 V N 2.713 122.804 119.914 0.296 0.000 3.287 27 V HA 0.302 4.429 4.120 0.012 0.000 0.306 27 V C -2.354 173.773 176.094 0.056 0.000 1.103 27 V CA -1.526 60.965 62.300 0.320 0.000 1.159 27 V CB -0.174 31.827 31.823 0.296 0.000 1.036 27 V HN 0.653 nan 8.190 nan 0.000 0.487 28 P HA 0.295 nan 4.420 nan 0.000 0.264 28 P C -1.105 176.077 177.300 -0.198 0.000 1.193 28 P CA 0.764 63.695 63.100 -0.282 0.000 0.763 28 P CB -0.039 31.349 31.700 -0.521 0.000 0.810 29 H N 0.296 119.212 119.070 -0.256 0.000 3.038 29 H HA 0.446 5.009 4.556 0.012 0.000 0.362 29 H C -0.527 174.626 175.328 -0.292 0.000 1.167 29 H CA -1.257 54.621 56.048 -0.285 0.000 1.197 29 H CB -0.157 29.495 29.762 -0.183 0.000 1.840 29 H HN 0.523 nan 8.280 nan 0.000 0.540 30 C N 3.022 122.149 119.300 -0.289 0.000 2.665 30 C HA 0.406 4.874 4.460 0.012 0.000 0.416 30 C C 1.459 176.407 174.990 -0.071 0.000 1.305 30 C CA 0.277 59.119 59.018 -0.293 0.000 1.903 30 C CB -1.291 26.003 27.740 -0.743 0.000 2.704 30 C HN 1.048 nan 8.230 nan 0.000 0.629 31 I N -0.677 119.811 120.570 -0.138 0.000 4.620 31 I HA 0.452 4.629 4.170 0.012 0.000 0.347 31 I C 1.111 177.157 176.117 -0.118 0.000 1.302 31 I CA 0.365 61.569 61.300 -0.161 0.000 1.277 31 I CB -0.356 37.369 38.000 -0.459 0.000 1.566 31 I HN 1.215 nan 8.210 nan 0.000 0.547 32 G N 2.112 110.890 108.800 -0.036 0.000 2.160 32 G HA2 -0.214 3.753 3.960 0.012 0.000 0.244 32 G HA3 -0.214 3.753 3.960 0.012 0.000 0.244 32 G C 0.596 175.433 174.900 -0.105 0.000 1.022 32 G CA 0.534 45.658 45.100 0.040 0.000 0.741 32 G HN 0.880 nan 8.290 nan 0.000 0.508 33 A N -1.201 121.404 122.820 -0.358 0.000 1.975 33 A HA 0.707 5.035 4.320 0.012 0.000 0.197 33 A C 2.553 179.982 177.584 -0.258 0.000 1.537 33 A CA 1.801 53.592 52.037 -0.412 0.000 0.972 33 A CB -0.429 18.016 19.000 -0.926 0.000 1.019 33 A HN 2.436 nan 8.150 nan 0.000 0.488 34 G N 0.035 108.680 108.800 -0.259 0.000 2.602 34 G HA2 -0.317 3.650 3.960 0.012 0.000 0.306 34 G HA3 -0.317 3.650 3.960 0.012 0.000 0.306 34 G C 0.836 175.614 174.900 -0.204 0.000 1.301 34 G CA 0.723 45.687 45.100 -0.226 0.000 0.974 34 G HN 0.954 nan 8.290 nan 0.000 0.547 35 S N 0.760 116.340 115.700 -0.201 0.000 2.605 35 S HA 0.202 4.679 4.470 0.012 0.000 0.217 35 S C 1.126 175.647 174.600 -0.132 0.000 0.958 35 S CA 1.067 59.174 58.200 -0.154 0.000 0.919 35 S CB 0.193 63.290 63.200 -0.172 0.000 0.780 35 S HN 0.518 nan 8.310 nan 0.000 0.507 36 D N 1.837 122.147 120.400 -0.149 0.000 2.355 36 D HA 0.098 4.745 4.640 0.012 0.000 0.206 36 D C 0.362 176.621 176.300 -0.069 0.000 1.010 36 D CA 0.675 54.605 54.000 -0.116 0.000 0.875 36 D CB 0.302 41.031 40.800 -0.118 0.000 0.966 36 D HN 0.277 nan 8.370 nan 0.000 0.512 37 K N 1.244 121.594 120.400 -0.083 0.000 2.687 37 K HA 0.201 4.528 4.320 0.012 0.000 0.197 37 K C -2.188 174.339 176.600 -0.121 0.000 1.049 37 K CA -1.281 54.977 56.287 -0.049 0.000 1.030 37 K CB 2.519 35.056 32.500 0.063 0.000 1.261 37 K HN -0.096 nan 8.250 nan 0.000 0.565 38 P HA -0.145 nan 4.420 nan 0.000 0.221 38 P C 1.352 178.480 177.300 -0.285 0.000 1.150 38 P CA 1.000 63.997 63.100 -0.172 0.000 0.800 38 P CB 0.344 31.969 31.700 -0.124 0.000 0.787 39 G N 0.026 108.499 108.800 -0.545 0.000 2.459 39 G HA2 -0.284 3.684 3.960 0.012 0.000 0.217 39 G HA3 -0.284 3.684 3.960 0.012 0.000 0.217 39 G C 1.525 176.081 174.900 -0.574 0.000 1.183 39 G CA 0.359 44.701 45.100 -1.262 0.000 0.776 39 G HN 0.276 nan 8.290 nan 0.000 0.552 40 F N 0.930 120.616 119.950 -0.441 0.000 2.095 40 F HA -0.173 4.361 4.527 0.012 0.000 0.298 40 F C 2.900 178.653 175.800 -0.080 0.000 1.104 40 F CA 1.750 59.678 58.000 -0.121 0.000 1.232 40 F CB 0.070 39.014 39.000 -0.094 0.000 0.987 40 F HN 0.271 nan 8.300 nan 0.000 0.475 41 Q N 1.192 120.919 119.800 -0.122 0.000 2.050 41 Q HA -0.217 4.131 4.340 0.012 0.000 0.202 41 Q C 2.291 178.258 176.000 -0.055 0.000 0.980 41 Q CA 2.816 58.499 55.803 -0.199 0.000 0.840 41 Q CB -0.453 28.159 28.738 -0.210 0.000 0.898 41 Q HN 0.488 nan 8.270 nan 0.000 0.424 42 S N -0.648 115.018 115.700 -0.057 0.000 2.387 42 S HA 0.021 4.499 4.470 0.012 0.000 0.226 42 S C 2.085 176.719 174.600 0.057 0.000 1.026 42 S CA 0.767 58.954 58.200 -0.022 0.000 0.972 42 S CB -0.589 62.583 63.200 -0.047 0.000 0.814 42 S HN 0.463 nan 8.310 nan 0.000 0.477 43 A N 1.784 124.675 122.820 0.118 0.000 1.873 43 A HA -0.061 4.266 4.320 0.012 0.000 0.215 43 A C 2.111 179.796 177.584 0.168 0.000 1.186 43 A CA 1.771 53.916 52.037 0.181 0.000 0.616 43 A CB -1.349 17.815 19.000 0.273 0.000 0.823 43 A HN 0.694 nan 8.150 nan 0.000 0.442 44 H N -0.086 119.068 119.070 0.139 0.000 2.321 44 H HA -0.072 4.491 4.556 0.012 0.000 0.300 44 H C 2.249 177.581 175.328 0.006 0.000 1.087 44 H CA 2.082 58.197 56.048 0.112 0.000 1.319 44 H CB 0.056 29.939 29.762 0.200 0.000 1.379 44 H HN 0.259 nan 8.280 nan 0.000 0.501 45 R N 0.062 120.530 120.500 -0.053 0.000 2.092 45 R HA -0.057 4.291 4.340 0.012 0.000 0.231 45 R C 2.590 178.830 176.300 -0.101 0.000 1.119 45 R CA 1.240 57.252 56.100 -0.146 0.000 0.970 45 R CB -1.002 29.238 30.300 -0.099 0.000 0.864 45 R HN 0.570 nan 8.270 nan 0.000 0.440 46 S N 1.222 116.906 115.700 -0.026 0.000 2.406 46 S HA -0.103 4.375 4.470 0.012 0.000 0.228 46 S C 2.273 176.795 174.600 -0.130 0.000 1.020 46 S CA 1.080 59.290 58.200 0.017 0.000 0.965 46 S CB -0.913 62.386 63.200 0.164 0.000 0.798 46 S HN 0.205 nan 8.310 nan 0.000 0.488 47 V N 0.728 120.572 119.914 -0.117 0.000 2.392 47 V HA -0.152 3.976 4.120 0.012 0.000 0.249 47 V C 2.204 178.231 176.094 -0.112 0.000 1.059 47 V CA 1.936 64.158 62.300 -0.130 0.000 1.051 47 V CB -1.068 30.654 31.823 -0.168 0.000 0.658 47 V HN 0.416 nan 8.190 nan 0.000 0.455 48 K N 1.143 121.464 120.400 -0.133 0.000 2.155 48 K HA 0.141 4.468 4.320 0.012 0.000 0.203 48 K C 2.447 179.079 176.600 0.054 0.000 1.052 48 K CA 1.337 57.598 56.287 -0.043 0.000 0.948 48 K CB -0.483 31.831 32.500 -0.309 0.000 0.728 48 K HN 0.593 nan 8.250 nan 0.000 0.448 49 A N 1.635 124.444 122.820 -0.019 0.000 1.898 49 A HA -0.210 4.117 4.320 0.012 0.000 0.216 49 A C 2.071 179.633 177.584 -0.037 0.000 1.181 49 A CA 1.431 53.503 52.037 0.060 0.000 0.620 49 A CB -0.386 18.700 19.000 0.144 0.000 0.819 49 A HN 0.344 nan 8.150 nan 0.000 0.442 50 E N -0.461 119.552 120.200 -0.312 0.000 2.118 50 E HA -0.152 4.206 4.350 0.012 0.000 0.195 50 E C 1.825 178.114 176.600 -0.518 0.000 0.992 50 E CA 0.966 57.110 56.400 -0.425 0.000 0.804 50 E CB -0.345 28.970 29.700 -0.642 0.000 0.741 50 E HN 0.541 nan 8.360 nan 0.000 0.458 51 G N -0.821 107.473 108.800 -0.843 0.000 2.776 51 G HA2 0.054 4.021 3.960 0.012 0.000 0.209 51 G HA3 0.054 4.021 3.960 0.012 0.000 0.209 51 G C 0.997 175.566 174.900 -0.552 0.000 1.145 51 G CA 0.495 44.775 45.100 -1.366 0.000 0.791 51 G HN 0.508 nan 8.290 nan 0.000 0.530 52 G N -1.746 106.897 108.800 -0.263 0.000 2.195 52 G HA2 -0.225 3.742 3.960 0.012 0.000 0.224 52 G HA3 -0.225 3.742 3.960 0.012 0.000 0.224 52 G C 0.204 175.054 174.900 -0.082 0.000 0.990 52 G CA -0.332 44.690 45.100 -0.131 0.000 0.639 52 G HN 0.282 nan 8.290 nan 0.000 0.514 53 W N 0.831 122.112 121.300 -0.032 0.000 2.264 53 W HA 0.515 5.182 4.660 0.012 0.000 0.331 53 W C 1.426 177.981 176.519 0.060 0.000 1.364 53 W CA 0.378 57.746 57.345 0.039 0.000 1.253 53 W CB 0.686 30.134 29.460 -0.021 0.000 1.215 53 W HN 0.340 nan 8.180 nan 0.000 0.561 54 A N 3.186 126.167 122.820 0.268 0.000 2.014 54 A HA 0.410 4.737 4.320 0.012 0.000 0.218 54 A C 0.890 178.564 177.584 0.150 0.000 1.163 54 A CA 1.333 53.485 52.037 0.192 0.000 0.652 54 A CB -0.252 18.859 19.000 0.185 0.000 0.808 54 A HN 0.670 nan 8.150 nan 0.000 0.449 55 A N -0.814 122.058 122.820 0.087 0.000 2.520 55 A HA 0.624 4.951 4.320 0.012 0.000 0.298 55 A C -1.493 175.981 177.584 -0.184 0.000 1.051 55 A CA -0.416 51.566 52.037 -0.091 0.000 0.690 55 A CB 1.057 19.884 19.000 -0.289 0.000 1.281 55 A HN 0.153 nan 8.150 nan 0.000 0.402 56 L N 2.438 123.587 121.223 -0.124 0.000 2.385 56 L HA 0.538 4.885 4.340 0.012 0.000 0.273 56 L C -0.614 176.196 176.870 -0.100 0.000 0.990 56 L CA -0.481 54.274 54.840 -0.142 0.000 0.821 56 L CB 1.761 43.761 42.059 -0.099 0.000 1.279 56 L HN 0.773 nan 8.230 nan 0.000 0.412 57 N N 0.652 119.265 118.700 -0.145 0.000 2.319 57 N HA 0.448 5.195 4.740 0.012 0.000 0.305 57 N C -0.011 175.399 175.510 -0.167 0.000 1.103 57 N CA -0.278 52.716 53.050 -0.094 0.000 0.815 57 N CB 2.715 41.142 38.487 -0.101 0.000 1.288 57 N HN 0.669 nan 8.380 nan 0.000 0.493 58 T N -1.516 112.962 114.554 -0.127 0.000 2.701 58 T HA 0.056 4.413 4.350 0.012 0.000 0.303 58 T C 0.750 175.283 174.700 -0.279 0.000 1.030 58 T CA -0.454 61.534 62.100 -0.187 0.000 1.010 58 T CB 0.566 69.335 68.868 -0.165 0.000 1.007 58 T HN 0.496 nan 8.240 nan 0.000 0.532 59 E N 0.775 120.809 120.200 -0.277 0.000 2.620 59 E HA 0.080 4.437 4.350 0.012 0.000 0.255 59 E C 0.009 176.504 176.600 -0.176 0.000 1.346 59 E CA -0.887 55.365 56.400 -0.247 0.000 1.013 59 E CB -0.009 29.581 29.700 -0.183 0.000 1.131 59 E HN 0.865 nan 8.360 nan 0.000 0.608 60 Y N -1.639 118.379 120.300 -0.471 0.000 2.895 60 Y HA 0.097 4.654 4.550 0.012 0.000 0.334 60 Y C -0.156 175.611 175.900 -0.221 0.000 1.261 60 Y CA -1.082 56.771 58.100 -0.412 0.000 1.560 60 Y CB 0.228 38.301 38.460 -0.646 0.000 1.253 60 Y HN 0.348 nan 8.280 nan 0.000 0.582 61 C N 6.331 125.613 119.300 -0.030 0.000 2.386 61 C HA 0.382 4.849 4.460 0.012 0.000 0.318 61 C C 0.268 175.337 174.990 0.132 0.000 1.128 61 C CA -0.575 58.405 59.018 -0.063 0.000 1.438 61 C CB -0.416 27.259 27.740 -0.109 0.000 1.987 61 C HN 1.028 nan 8.230 nan 0.000 0.426 62 S N 4.081 119.894 115.700 0.190 0.000 2.552 62 S HA 0.124 4.601 4.470 0.012 0.000 0.289 62 S C 1.255 176.002 174.600 0.245 0.000 1.304 62 S CA -0.012 58.380 58.200 0.320 0.000 1.063 62 S CB 0.239 63.713 63.200 0.458 0.000 0.848 62 S HN 0.857 nan 8.310 nan 0.000 0.499 63 I N 1.730 122.353 120.570 0.087 0.000 3.728 63 I HA 0.361 4.538 4.170 0.012 0.000 0.307 63 I C 0.563 176.633 176.117 -0.078 0.000 1.276 63 I CA 0.016 61.337 61.300 0.035 0.000 1.285 63 I CB -0.119 37.807 38.000 -0.124 0.000 1.038 63 I HN 0.528 nan 8.210 nan 0.000 0.445 64 N N 0.726 119.269 118.700 -0.261 0.000 3.049 64 N HA 0.199 4.947 4.740 0.012 0.000 0.244 64 N C -2.628 172.206 175.510 -1.126 0.000 1.203 64 N CA -0.801 51.719 53.050 -0.884 0.000 0.945 64 N CB 1.986 39.779 38.487 -1.156 0.000 1.616 64 N HN -0.363 nan 8.380 nan 0.000 0.505 65 P HA -0.124 nan 4.420 nan 0.000 0.220 65 P C 0.656 177.577 177.300 -0.631 0.000 1.144 65 P CA 1.325 63.584 63.100 -1.400 0.000 0.800 65 P CB 0.055 31.003 31.700 -1.253 0.000 0.772 66 E N -1.239 118.649 120.200 -0.521 0.000 2.512 66 E HA 0.011 4.368 4.350 0.012 0.000 0.195 66 E C 0.258 176.570 176.600 -0.481 0.000 1.083 66 E CA 0.185 56.384 56.400 -0.335 0.000 0.873 66 E CB -0.257 29.357 29.700 -0.144 0.000 0.897 66 E HN -0.043 nan 8.360 nan 0.000 0.514 67 S N 1.060 116.406 115.700 -0.590 0.000 2.130 67 S HA 0.150 4.627 4.470 0.012 0.000 0.165 67 S C -1.525 172.876 174.600 -0.333 0.000 1.677 67 S CA -0.849 56.870 58.200 -0.802 0.000 1.227 67 S CB 0.505 62.849 63.200 -1.427 0.000 1.115 67 S HN 0.308 nan 8.310 nan 0.000 0.452 68 D N 1.700 122.056 120.400 -0.074 0.000 2.408 68 D HA 0.374 5.021 4.640 0.012 0.000 0.243 68 D C 0.327 176.781 176.300 0.256 0.000 1.075 68 D CA -0.472 53.647 54.000 0.198 0.000 0.832 68 D CB 1.727 42.623 40.800 0.160 0.000 1.162 68 D HN 0.217 nan 8.370 nan 0.000 0.515 69 D N 1.862 122.480 120.400 0.363 0.000 2.340 69 D HA 0.038 4.685 4.640 0.012 0.000 0.220 69 D C -0.117 176.271 176.300 0.148 0.000 1.039 69 D CA 0.269 54.474 54.000 0.342 0.000 0.866 69 D CB 0.137 41.152 40.800 0.358 0.000 0.913 69 D HN 0.403 nan 8.370 nan 0.000 0.523 70 T N -0.117 114.499 114.554 0.103 0.000 2.819 70 T HA -0.138 4.219 4.350 0.012 0.000 0.282 70 T C 1.244 176.018 174.700 0.124 0.000 1.013 70 T CA 0.559 62.698 62.100 0.066 0.000 1.159 70 T CB 0.217 69.129 68.868 0.073 0.000 1.007 70 T HN 0.448 nan 8.240 nan 0.000 0.514 71 H N 1.427 120.472 119.070 -0.041 0.000 2.555 71 H HA 0.201 4.764 4.556 0.012 0.000 0.269 71 H C 0.901 176.158 175.328 -0.117 0.000 0.988 71 H CA -0.136 55.867 56.048 -0.074 0.000 1.178 71 H CB 0.242 29.946 29.762 -0.096 0.000 1.373 71 H HN 0.368 nan 8.280 nan 0.000 0.588 72 R N 0.717 120.891 120.500 -0.544 0.000 2.560 72 R HA 0.294 4.641 4.340 0.012 0.000 0.270 72 R C -0.978 175.221 176.300 -0.168 0.000 1.074 72 R CA -1.042 54.733 56.100 -0.541 0.000 1.140 72 R CB 1.103 30.938 30.300 -0.775 0.000 1.073 72 R HN 0.156 nan 8.270 nan 0.000 0.527 73 L N 1.651 122.831 121.223 -0.071 0.000 2.262 73 L HA 0.272 4.619 4.340 0.012 0.000 0.288 73 L C -0.310 176.627 176.870 0.111 0.000 1.035 73 L CA 0.209 55.055 54.840 0.009 0.000 0.820 73 L CB 1.141 43.202 42.059 0.003 0.000 1.204 73 L HN 0.749 nan 8.230 nan 0.000 0.424 74 S N 4.233 119.821 115.700 -0.186 0.000 2.718 74 S HA 0.939 5.417 4.470 0.012 0.000 0.300 74 S C 0.177 174.531 174.600 -0.410 0.000 1.117 74 S CA -0.344 57.478 58.200 -0.631 0.000 1.002 74 S CB 1.382 63.789 63.200 -1.321 0.000 1.092 74 S HN 0.995 nan 8.310 nan 0.000 0.542 75 A N 1.153 123.723 122.820 -0.417 0.000 2.346 75 A HA 0.695 5.022 4.320 0.012 0.000 0.252 75 A C 0.288 177.669 177.584 -0.337 0.000 1.089 75 A CA -0.580 51.272 52.037 -0.309 0.000 0.797 75 A CB 0.118 18.975 19.000 -0.238 0.000 1.047 75 A HN 0.883 nan 8.150 nan 0.000 0.494 76 R N -0.933 119.349 120.500 -0.364 0.000 2.771 76 R HA 0.593 4.941 4.340 0.012 0.000 0.274 76 R C -1.581 174.530 176.300 -0.314 0.000 0.987 76 R CA -0.683 55.115 56.100 -0.504 0.000 0.908 76 R CB 1.812 31.427 30.300 -1.141 0.000 1.213 76 R HN 0.488 nan 8.270 nan 0.000 0.468 77 I N 1.581 122.054 120.570 -0.161 0.000 2.931 77 I HA 0.232 4.409 4.170 0.012 0.000 0.322 77 I C -0.750 175.470 176.117 0.172 0.000 1.446 77 I CA -0.325 60.980 61.300 0.008 0.000 0.825 77 I CB 0.441 38.461 38.000 0.032 0.000 2.195 77 I HN 0.714 nan 8.210 nan 0.000 0.608 78 W N 1.486 122.770 121.300 -0.027 0.000 2.640 78 W HA 0.229 4.896 4.660 0.012 0.000 0.268 78 W C 0.576 177.081 176.519 -0.024 0.000 1.263 78 W CA 0.316 57.625 57.345 -0.059 0.000 1.344 78 W CB -0.429 28.987 29.460 -0.072 0.000 1.093 78 W HN 0.466 nan 8.180 nan 0.000 0.603 79 D N -2.895 117.637 120.400 0.220 0.000 2.946 79 D HA 0.058 4.705 4.640 0.012 0.000 0.337 79 D C 0.449 176.799 176.300 0.084 0.000 1.332 79 D CA -0.445 53.642 54.000 0.144 0.000 0.935 79 D CB 0.609 41.509 40.800 0.167 0.000 1.440 79 D HN -0.230 nan 8.370 nan 0.000 0.540 80 E N -0.219 120.008 120.200 0.045 0.000 2.150 80 E HA 0.110 4.467 4.350 0.012 0.000 0.193 80 E C 2.038 178.600 176.600 -0.064 0.000 0.985 80 E CA 1.420 57.820 56.400 -0.001 0.000 0.814 80 E CB -0.541 29.152 29.700 -0.011 0.000 0.752 80 E HN 0.549 nan 8.360 nan 0.000 0.466 81 G N 1.537 110.257 108.800 -0.134 0.000 2.476 81 G HA2 -0.326 3.641 3.960 0.012 0.000 0.218 81 G HA3 -0.326 3.641 3.960 0.012 0.000 0.218 81 G C 1.196 175.972 174.900 -0.207 0.000 1.164 81 G CA 1.270 46.123 45.100 -0.413 0.000 0.768 81 G HN 0.166 nan 8.290 nan 0.000 0.560 82 D N 0.031 120.440 120.400 0.015 0.000 2.144 82 D HA -0.064 4.583 4.640 0.012 0.000 0.200 82 D C 2.785 179.092 176.300 0.012 0.000 0.978 82 D CA 0.648 54.667 54.000 0.031 0.000 0.833 82 D CB -0.254 40.550 40.800 0.006 0.000 0.961 82 D HN 0.216 nan 8.370 nan 0.000 0.470 83 V N 1.321 121.244 119.914 0.015 0.000 2.343 83 V HA -0.231 3.896 4.120 0.012 0.000 0.247 83 V C 2.604 178.689 176.094 -0.015 0.000 1.051 83 V CA 1.586 63.902 62.300 0.026 0.000 1.036 83 V CB -0.467 31.374 31.823 0.029 0.000 0.654 83 V HN 0.160 nan 8.190 nan 0.000 0.451 84 R N 0.317 120.788 120.500 -0.049 0.000 2.073 84 R HA -0.193 4.154 4.340 0.012 0.000 0.234 84 R C 2.181 178.442 176.300 -0.064 0.000 1.134 84 R CA 2.163 58.223 56.100 -0.066 0.000 0.952 84 R CB -0.317 29.925 30.300 -0.096 0.000 0.850 84 R HN 0.501 nan 8.270 nan 0.000 0.433 85 N N 0.664 119.329 118.700 -0.057 0.000 2.084 85 N HA -0.123 4.625 4.740 0.012 0.000 0.190 85 N C 1.804 177.281 175.510 -0.055 0.000 1.030 85 N CA 1.278 54.300 53.050 -0.048 0.000 0.849 85 N CB -0.215 38.263 38.487 -0.015 0.000 1.012 85 N HN 0.230 nan 8.380 nan 0.000 0.423 86 L N 0.490 121.697 121.223 -0.027 0.000 2.156 86 L HA -0.034 4.314 4.340 0.012 0.000 0.208 86 L C 2.214 179.004 176.870 -0.133 0.000 1.095 86 L CA 0.756 55.591 54.840 -0.009 0.000 0.770 86 L CB -0.251 41.906 42.059 0.164 0.000 0.914 86 L HN 0.163 nan 8.230 nan 0.000 0.439 87 K N 0.675 120.991 120.400 -0.139 0.000 2.211 87 K HA -0.200 4.127 4.320 0.012 0.000 0.204 87 K C 2.101 178.598 176.600 -0.171 0.000 1.047 87 K CA 1.154 57.325 56.287 -0.195 0.000 0.935 87 K CB -0.041 32.386 32.500 -0.122 0.000 0.728 87 K HN 0.284 nan 8.250 nan 0.000 0.452 88 A N 1.373 124.119 122.820 -0.123 0.000 1.917 88 A HA -0.227 4.100 4.320 0.012 0.000 0.219 88 A C 2.126 179.637 177.584 -0.121 0.000 1.182 88 A CA 1.767 53.743 52.037 -0.102 0.000 0.633 88 A CB -0.553 18.395 19.000 -0.086 0.000 0.819 88 A HN 0.462 nan 8.150 nan 0.000 0.448 89 M N 0.511 120.021 119.600 -0.150 0.000 2.123 89 M HA -0.115 4.372 4.480 0.012 0.000 0.263 89 M C 2.319 178.460 176.300 -0.265 0.000 1.069 89 M CA 2.561 57.767 55.300 -0.155 0.000 1.133 89 M CB -1.131 31.400 32.600 -0.115 0.000 1.356 89 M HN 0.623 nan 8.290 nan 0.000 0.415 90 T N -1.539 112.756 114.554 -0.432 0.000 2.788 90 T HA -0.142 4.215 4.350 0.012 0.000 0.268 90 T C 1.428 175.739 174.700 -0.648 0.000 1.044 90 T CA 1.674 63.368 62.100 -0.676 0.000 1.139 90 T CB -0.625 67.730 68.868 -0.854 0.000 0.867 90 T HN 0.282 nan 8.240 nan 0.000 0.454 91 D N 1.090 121.292 120.400 -0.330 0.000 2.117 91 D HA -0.036 4.611 4.640 0.012 0.000 0.197 91 D C 2.226 178.463 176.300 -0.105 0.000 0.987 91 D CA 1.207 55.116 54.000 -0.151 0.000 0.829 91 D CB -0.348 40.404 40.800 -0.080 0.000 0.961 91 D HN 0.467 nan 8.370 nan 0.000 0.460 92 E N 0.089 120.235 120.200 -0.090 0.000 2.107 92 E HA -0.065 4.292 4.350 0.012 0.000 0.191 92 E C 2.089 178.740 176.600 0.085 0.000 0.982 92 E CA 0.260 56.670 56.400 0.018 0.000 0.809 92 E CB -0.088 29.650 29.700 0.063 0.000 0.756 92 E HN -0.012 nan 8.360 nan 0.000 0.459 93 V N 0.348 120.252 119.914 -0.016 0.000 2.343 93 V HA -0.286 3.841 4.120 0.012 0.000 0.247 93 V C 1.793 177.950 176.094 0.105 0.000 1.051 93 V CA 2.287 64.609 62.300 0.037 0.000 1.036 93 V CB -0.592 31.177 31.823 -0.090 0.000 0.654 93 V HN 0.448 nan 8.190 nan 0.000 0.451 94 H N -0.227 118.850 119.070 0.011 0.000 2.421 94 H HA -0.193 4.370 4.556 0.012 0.000 0.298 94 H C 2.363 177.662 175.328 -0.048 0.000 1.087 94 H CA 1.456 57.496 56.048 -0.012 0.000 1.330 94 H CB 0.034 29.771 29.762 -0.042 0.000 1.388 94 H HN 0.340 nan 8.280 nan 0.000 0.526 95 K N 0.842 121.242 120.400 0.000 0.000 2.211 95 K HA -0.183 4.144 4.320 0.012 0.000 0.204 95 K C 0.381 176.737 176.600 -0.406 0.000 1.047 95 K CA 1.385 57.525 56.287 -0.245 0.000 0.935 95 K CB 0.092 32.345 32.500 -0.411 0.000 0.728 95 K HN 0.398 nan 8.250 nan 0.000 0.452 96 Y N -0.736 119.607 120.300 0.071 0.000 2.507 96 Y HA 0.271 4.828 4.550 0.012 0.000 0.254 96 Y C 1.151 177.090 175.900 0.064 0.000 1.171 96 Y CA 0.126 58.264 58.100 0.063 0.000 1.238 96 Y CB 1.141 39.636 38.460 0.058 0.000 1.148 96 Y HN 0.258 nan 8.280 nan 0.000 0.525 97 G N 0.125 109.013 108.800 0.147 0.000 2.141 97 G HA2 -0.154 3.814 3.960 0.012 0.000 0.242 97 G HA3 -0.154 3.814 3.960 0.012 0.000 0.242 97 G C 0.267 175.249 174.900 0.137 0.000 0.982 97 G CA -0.004 45.166 45.100 0.116 0.000 0.662 97 G HN 0.623 nan 8.290 nan 0.000 0.527 98 A N -0.483 122.443 122.820 0.177 0.000 2.269 98 A HA 0.879 5.206 4.320 0.012 0.000 0.319 98 A C 0.539 178.242 177.584 0.197 0.000 1.110 98 A CA -0.586 51.550 52.037 0.166 0.000 0.847 98 A CB 0.793 19.887 19.000 0.157 0.000 1.161 98 A HN 0.751 nan 8.150 nan 0.000 0.497 99 L N 0.441 121.760 121.223 0.161 0.000 2.399 99 L HA 0.564 4.912 4.340 0.012 0.000 0.266 99 L C 0.581 177.541 176.870 0.150 0.000 1.114 99 L CA -0.378 54.573 54.840 0.185 0.000 0.804 99 L CB 1.275 43.424 42.059 0.151 0.000 1.146 99 L HN 0.759 nan 8.230 nan 0.000 0.451 100 A N 1.110 124.043 122.820 0.188 0.000 2.331 100 A HA 0.795 5.123 4.320 0.012 0.000 0.320 100 A C -0.141 177.669 177.584 0.376 0.000 1.138 100 A CA -0.293 51.837 52.037 0.155 0.000 0.790 100 A CB 1.439 20.384 19.000 -0.093 0.000 1.206 100 A HN 0.764 nan 8.150 nan 0.000 0.470 101 G N -0.320 108.698 108.800 0.364 0.000 2.481 101 G HA2 0.613 4.580 3.960 0.012 0.000 0.315 101 G HA3 0.613 4.580 3.960 0.012 0.000 0.315 101 G C -1.399 173.499 174.900 -0.002 0.000 1.231 101 G CA -0.533 44.750 45.100 0.305 0.000 0.968 101 G HN 1.364 nan 8.290 nan 0.000 0.482 102 V N 0.108 119.834 119.914 -0.314 0.000 2.823 102 V HA 0.682 4.809 4.120 0.012 0.000 0.312 102 V C -0.805 175.194 176.094 -0.158 0.000 1.072 102 V CA -0.916 61.023 62.300 -0.602 0.000 0.937 102 V CB 1.973 33.001 31.823 -1.325 0.000 1.013 102 V HN 0.806 nan 8.190 nan 0.000 0.430 103 E N 5.741 125.828 120.200 -0.189 0.000 2.070 103 E HA 0.384 4.742 4.350 0.012 0.000 0.261 103 E C -1.010 175.637 176.600 0.078 0.000 0.926 103 E CA -0.545 55.782 56.400 -0.122 0.000 0.760 103 E CB 0.850 30.290 29.700 -0.433 0.000 1.133 103 E HN 0.701 nan 8.360 nan 0.000 0.420 104 L N 4.842 126.205 121.223 0.234 0.000 2.418 104 L HA 0.179 4.526 4.340 0.012 0.000 0.274 104 L C -0.332 176.839 176.870 0.501 0.000 1.135 104 L CA -0.114 54.914 54.840 0.312 0.000 0.870 104 L CB 0.061 42.340 42.059 0.368 0.000 1.154 104 L HN 0.541 nan 8.230 nan 0.000 0.462 105 W N 6.052 127.448 121.300 0.159 0.000 2.656 105 W HA 0.442 5.108 4.660 0.011 0.000 0.327 105 W C -1.580 174.970 176.519 0.052 0.000 1.041 105 W CA -1.016 56.430 57.345 0.169 0.000 1.229 105 W CB 1.020 30.560 29.460 0.132 0.000 1.397 105 W HN 0.272 nan 8.180 nan 0.000 0.479 106 Y N 5.073 124.995 120.300 -0.630 0.000 2.354 106 Y HA 0.499 5.055 4.550 0.011 0.000 0.330 106 Y C 0.664 175.994 175.900 -0.951 0.000 1.011 106 Y CA -0.373 57.193 58.100 -0.891 0.000 1.099 106 Y CB 2.188 40.395 38.460 -0.421 0.000 1.179 106 Y HN 0.624 nan 8.280 nan 0.000 0.442 107 G N 2.824 110.769 108.800 -1.425 0.000 2.939 107 G HA2 0.381 4.348 3.960 0.012 0.000 0.210 107 G HA3 0.381 4.348 3.960 0.012 0.000 0.210 107 G C 0.844 175.720 174.900 -0.040 0.000 1.160 107 G CA 0.384 45.239 45.100 -0.408 0.000 0.770 107 G HN 1.376 nan 8.290 nan 0.000 0.543 108 G N 0.290 108.967 108.800 -0.205 0.000 2.582 108 G HA2 -0.004 3.963 3.960 0.012 0.000 0.288 108 G HA3 -0.004 3.963 3.960 0.012 0.000 0.288 108 G C 1.400 176.216 174.900 -0.140 0.000 1.247 108 G CA 0.923 45.997 45.100 -0.042 0.000 0.972 108 G HN 1.196 nan 8.290 nan 0.000 0.557 109 A N -1.468 121.224 122.820 -0.214 0.000 2.168 109 A HA 0.162 4.489 4.320 0.012 0.000 0.215 109 A C 1.847 179.473 177.584 0.070 0.000 1.152 109 A CA 1.946 53.846 52.037 -0.228 0.000 0.716 109 A CB -0.548 18.053 19.000 -0.665 0.000 0.794 109 A HN 0.742 nan 8.150 nan 0.000 0.465 110 H N 0.255 119.494 119.070 0.282 0.000 2.489 110 H HA 0.120 4.683 4.556 0.011 0.000 0.293 110 H C 1.168 176.773 175.328 0.462 0.000 1.066 110 H CA 0.479 56.808 56.048 0.468 0.000 1.305 110 H CB -0.435 29.694 29.762 0.613 0.000 1.386 110 H HN 0.458 nan 8.280 nan 0.000 0.551 111 A N 2.882 125.935 122.820 0.388 0.000 2.302 111 A HA 0.252 4.579 4.320 0.012 0.000 0.295 111 A C -1.394 176.282 177.584 0.154 0.000 1.235 111 A CA -1.244 50.978 52.037 0.310 0.000 0.876 111 A CB 0.655 19.650 19.000 -0.008 0.000 1.133 111 A HN 0.060 nan 8.150 nan 0.000 0.533 112 P HA -0.017 nan 4.420 nan 0.000 0.249 112 P C -0.225 177.106 177.300 0.052 0.000 1.229 112 P CA 0.018 63.170 63.100 0.087 0.000 0.788 112 P CB -0.075 31.675 31.700 0.083 0.000 1.072 113 N N -0.832 117.902 118.700 0.055 0.000 2.721 113 N HA -0.179 4.568 4.740 0.012 0.000 0.249 113 N C 0.710 176.235 175.510 0.025 0.000 1.072 113 N CA 0.747 53.808 53.050 0.018 0.000 0.710 113 N CB -2.081 36.383 38.487 -0.038 0.000 0.993 113 N HN 0.338 nan 8.380 nan 0.000 0.547 114 M N -0.779 118.850 119.600 0.049 0.000 2.476 114 M HA -0.073 4.415 4.480 0.012 0.000 0.262 114 M C 1.944 178.264 176.300 0.034 0.000 1.079 114 M CA 1.166 56.487 55.300 0.035 0.000 1.104 114 M CB 0.049 32.674 32.600 0.042 0.000 1.409 114 M HN 0.279 nan 8.290 nan 0.000 0.467 115 E N 0.339 120.570 120.200 0.053 0.000 2.057 115 E HA -0.119 4.239 4.350 0.012 0.000 0.190 115 E C 2.022 178.646 176.600 0.041 0.000 0.969 115 E CA 1.356 57.790 56.400 0.057 0.000 0.812 115 E CB 0.188 29.945 29.700 0.095 0.000 0.777 115 E HN 0.425 nan 8.360 nan 0.000 0.455 116 S N 0.102 115.819 115.700 0.029 0.000 2.414 116 S HA -0.059 4.418 4.470 0.012 0.000 0.227 116 S C 1.073 175.645 174.600 -0.047 0.000 1.022 116 S CA 0.712 58.891 58.200 -0.035 0.000 0.958 116 S CB -0.218 62.908 63.200 -0.125 0.000 0.797 116 S HN 0.372 nan 8.310 nan 0.000 0.493 117 R N 0.213 120.693 120.500 -0.033 0.000 4.016 117 R HA -0.167 4.180 4.340 0.012 0.000 0.385 117 R C 0.484 176.753 176.300 -0.052 0.000 1.158 117 R CA 0.509 56.589 56.100 -0.034 0.000 1.117 117 R CB -2.824 27.461 30.300 -0.025 0.000 1.635 117 R HN 0.642 nan 8.270 nan 0.000 0.560 118 A N 0.786 123.559 122.820 -0.079 0.000 2.327 118 A HA 0.441 4.768 4.320 0.012 0.000 0.255 118 A C 0.517 178.058 177.584 -0.073 0.000 1.099 118 A CA 0.190 52.174 52.037 -0.088 0.000 0.801 118 A CB 0.428 19.343 19.000 -0.141 0.000 1.062 118 A HN 0.144 nan 8.150 nan 0.000 0.496 119 T N 3.400 117.920 114.554 -0.057 0.000 2.744 119 T HA 0.506 4.863 4.350 0.012 0.000 0.291 119 T C -2.440 172.236 174.700 -0.040 0.000 0.957 119 T CA -0.757 61.316 62.100 -0.046 0.000 1.002 119 T CB 0.848 69.697 68.868 -0.033 0.000 0.919 119 T HN 0.553 nan 8.240 nan 0.000 0.468 120 P HA 0.313 nan 4.420 nan 0.000 0.274 120 P C -0.417 176.889 177.300 0.011 0.000 1.231 120 P CA -0.585 62.481 63.100 -0.058 0.000 0.790 120 P CB 1.045 32.657 31.700 -0.147 0.000 0.951 121 R N 0.310 120.895 120.500 0.142 0.000 2.778 121 R HA 0.812 5.160 4.340 0.012 0.000 0.277 121 R C 0.152 176.486 176.300 0.057 0.000 0.977 121 R CA -0.729 55.413 56.100 0.071 0.000 0.950 121 R CB 2.193 32.530 30.300 0.061 0.000 1.165 121 R HN 0.693 nan 8.270 nan 0.000 0.474 122 G N 0.648 109.419 108.800 -0.050 0.000 2.684 122 G HA2 0.340 4.308 3.960 0.012 0.000 0.290 122 G HA3 0.340 4.308 3.960 0.012 0.000 0.290 122 G C -2.405 172.318 174.900 -0.294 0.000 1.425 122 G CA -1.063 43.966 45.100 -0.119 0.000 0.822 122 G HN 0.272 nan 8.290 nan 0.000 0.482 123 P HA -0.011 nan 4.420 nan 0.000 0.216 123 P C 0.619 177.723 177.300 -0.326 0.000 1.150 123 P CA 1.021 63.558 63.100 -0.938 0.000 0.837 123 P CB 0.335 31.233 31.700 -1.338 0.000 0.786 124 S N -1.918 113.698 115.700 -0.140 0.000 2.618 124 S HA 0.312 4.789 4.470 0.012 0.000 0.277 124 S C -0.893 173.749 174.600 0.070 0.000 1.138 124 S CA -0.705 57.485 58.200 -0.017 0.000 0.844 124 S CB 1.974 65.179 63.200 0.008 0.000 1.127 124 S HN -0.004 nan 8.310 nan 0.000 0.474 125 Q N 1.080 120.909 119.800 0.048 0.000 2.288 125 Q HA 0.487 4.834 4.340 0.012 0.000 0.258 125 Q C -1.555 174.516 176.000 0.119 0.000 0.957 125 Q CA -0.196 55.623 55.803 0.028 0.000 0.919 125 Q CB 0.296 29.053 28.738 0.031 0.000 1.185 125 Q HN 0.704 nan 8.270 nan 0.000 0.408 126 Y N 0.762 121.072 120.300 0.016 0.000 2.597 126 Y HA 0.788 5.345 4.550 0.012 0.000 0.340 126 Y C -1.550 174.249 175.900 -0.169 0.000 1.097 126 Y CA -1.393 56.683 58.100 -0.040 0.000 1.037 126 Y CB 0.805 39.232 38.460 -0.054 0.000 1.305 126 Y HN 0.580 nan 8.280 nan 0.000 0.463 127 A N 1.756 124.380 122.820 -0.327 0.000 2.301 127 A HA 0.535 4.863 4.320 0.012 0.000 0.298 127 A C 0.144 177.695 177.584 -0.055 0.000 1.185 127 A CA -0.293 51.308 52.037 -0.727 0.000 0.830 127 A CB 0.330 18.746 19.000 -0.973 0.000 1.112 127 A HN 0.964 nan 8.150 nan 0.000 0.508 128 S N 1.524 117.246 115.700 0.037 0.000 2.552 128 S HA 0.023 4.500 4.470 0.012 0.000 0.289 128 S C 1.302 176.108 174.600 0.343 0.000 1.304 128 S CA 0.334 58.802 58.200 0.446 0.000 1.063 128 S CB 0.400 63.938 63.200 0.563 0.000 0.848 128 S HN 0.748 nan 8.310 nan 0.000 0.499 129 E N 4.947 125.398 120.200 0.418 0.000 2.418 129 E HA -0.141 4.216 4.350 0.012 0.000 0.197 129 E C 1.235 178.025 176.600 0.315 0.000 1.026 129 E CA 0.797 57.370 56.400 0.287 0.000 0.862 129 E CB -0.350 29.530 29.700 0.300 0.000 0.799 129 E HN 0.844 nan 8.360 nan 0.000 0.518 130 F N 1.543 121.600 119.950 0.178 0.000 2.315 130 F HA 0.142 4.675 4.527 0.011 0.000 0.284 130 F C 0.846 176.719 175.800 0.121 0.000 1.049 130 F CA 0.065 58.136 58.000 0.118 0.000 1.323 130 F CB 0.591 39.625 39.000 0.058 0.000 1.113 130 F HN -0.240 nan 8.300 nan 0.000 0.544 131 E N 1.687 121.940 120.200 0.089 0.000 2.042 131 E HA 0.102 4.459 4.350 0.012 0.000 0.260 131 E C 0.741 177.334 176.600 -0.013 0.000 0.975 131 E CA 0.239 56.587 56.400 -0.087 0.000 0.799 131 E CB 0.959 30.657 29.700 -0.004 0.000 1.131 131 E HN 0.402 nan 8.360 nan 0.000 0.423 132 T N -0.750 113.779 114.554 -0.042 0.000 3.118 132 T HA 0.057 4.414 4.350 0.012 0.000 0.260 132 T C 1.452 176.114 174.700 -0.064 0.000 1.139 132 T CA 0.246 62.322 62.100 -0.039 0.000 1.085 132 T CB 0.031 68.888 68.868 -0.018 0.000 0.934 132 T HN 0.257 nan 8.240 nan 0.000 0.518 133 L N 1.141 122.346 121.223 -0.030 0.000 2.607 133 L HA 0.342 4.689 4.340 0.012 0.000 0.228 133 L C 1.065 177.982 176.870 0.077 0.000 1.123 133 L CA -0.281 54.585 54.840 0.043 0.000 0.890 133 L CB 0.324 42.404 42.059 0.034 0.000 1.103 133 L HN 0.208 nan 8.230 nan 0.000 0.468 134 S N -0.211 115.475 115.700 -0.022 0.000 2.433 134 S HA 0.481 4.959 4.470 0.012 0.000 0.310 134 S C -0.890 173.640 174.600 -0.117 0.000 1.097 134 S CA -0.311 57.893 58.200 0.006 0.000 1.103 134 S CB 0.366 63.575 63.200 0.016 0.000 0.992 134 S HN 0.113 nan 8.310 nan 0.000 0.469 135 Y N 2.501 122.725 120.300 -0.125 0.000 2.468 135 Y HA 0.556 5.113 4.550 0.011 0.000 0.342 135 Y C 0.762 176.512 175.900 -0.250 0.000 1.021 135 Y CA -1.022 56.953 58.100 -0.209 0.000 1.079 135 Y CB 1.508 39.883 38.460 -0.142 0.000 1.226 135 Y HN 0.899 nan 8.280 nan 0.000 0.460 136 C N 0.685 119.857 119.300 -0.213 0.000 2.401 136 C HA 0.668 5.135 4.460 0.012 0.000 0.356 136 C C -0.333 174.593 174.990 -0.106 0.000 1.192 136 C CA -1.408 57.494 59.018 -0.194 0.000 2.028 136 C CB 1.130 28.683 27.740 -0.312 0.000 2.344 136 C HN 0.906 nan 8.230 nan 0.000 0.525 137 K N 1.139 121.495 120.400 -0.072 0.000 2.205 137 K HA 0.232 4.559 4.320 0.012 0.000 0.279 137 K C 0.118 176.686 176.600 -0.052 0.000 1.027 137 K CA 0.127 56.384 56.287 -0.050 0.000 0.932 137 K CB 0.711 33.191 32.500 -0.034 0.000 1.032 137 K HN 0.945 nan 8.250 nan 0.000 0.466 138 E N 4.454 124.629 120.200 -0.042 0.000 2.360 138 E HA -0.001 4.356 4.350 0.012 0.000 0.269 138 E C -0.615 175.962 176.600 -0.038 0.000 1.022 138 E CA -0.193 56.181 56.400 -0.044 0.000 0.887 138 E CB 0.638 30.322 29.700 -0.027 0.000 0.990 138 E HN 0.477 nan 8.360 nan 0.000 0.426 139 M N 4.585 124.159 119.600 -0.044 0.000 2.217 139 M HA 0.053 4.540 4.480 0.012 0.000 0.352 139 M C -0.157 176.133 176.300 -0.017 0.000 1.376 139 M CA -0.239 55.047 55.300 -0.024 0.000 1.107 139 M CB 0.476 33.083 32.600 0.012 0.000 1.723 139 M HN 0.548 nan 8.290 nan 0.000 0.461 140 D N 2.581 122.967 120.400 -0.023 0.000 2.478 140 D HA 0.197 4.845 4.640 0.012 0.000 0.269 140 D C 0.785 177.064 176.300 -0.036 0.000 1.232 140 D CA -0.521 53.469 54.000 -0.016 0.000 1.059 140 D CB 0.565 41.359 40.800 -0.011 0.000 1.104 140 D HN 0.529 nan 8.370 nan 0.000 0.566 141 L N -0.412 120.799 121.223 -0.021 0.000 2.083 141 L HA -0.173 4.174 4.340 0.012 0.000 0.209 141 L C 2.475 179.312 176.870 -0.054 0.000 1.083 141 L CA 1.718 56.537 54.840 -0.034 0.000 0.752 141 L CB -0.695 41.379 42.059 0.025 0.000 0.899 141 L HN 0.535 nan 8.230 nan 0.000 0.433 142 S N -1.180 114.494 115.700 -0.045 0.000 2.383 142 S HA -0.181 4.297 4.470 0.012 0.000 0.227 142 S C 1.575 176.120 174.600 -0.093 0.000 1.026 142 S CA 1.065 59.229 58.200 -0.060 0.000 0.981 142 S CB -0.382 62.791 63.200 -0.046 0.000 0.818 142 S HN 0.352 nan 8.310 nan 0.000 0.472 143 D N 1.959 122.308 120.400 -0.085 0.000 2.104 143 D HA -0.045 4.603 4.640 0.012 0.000 0.194 143 D C 1.922 178.144 176.300 -0.131 0.000 0.994 143 D CA 1.287 55.223 54.000 -0.107 0.000 0.830 143 D CB -0.415 40.344 40.800 -0.069 0.000 0.959 143 D HN 0.445 nan 8.370 nan 0.000 0.452 144 I N 1.166 121.673 120.570 -0.105 0.000 2.163 144 I HA -0.287 3.890 4.170 0.012 0.000 0.243 144 I C 2.505 178.561 176.117 -0.100 0.000 1.085 144 I CA 1.169 62.422 61.300 -0.079 0.000 1.347 144 I CB -0.205 37.650 38.000 -0.240 0.000 1.044 144 I HN -0.068 nan 8.210 nan 0.000 0.408 145 A N -0.240 122.504 122.820 -0.126 0.000 1.933 145 A HA -0.262 4.065 4.320 0.012 0.000 0.218 145 A C 2.263 179.728 177.584 -0.197 0.000 1.175 145 A CA 1.567 53.524 52.037 -0.133 0.000 0.628 145 A CB -0.571 18.373 19.000 -0.095 0.000 0.814 145 A HN 0.477 nan 8.150 nan 0.000 0.444 146 Q N -0.679 118.962 119.800 -0.264 0.000 2.079 146 Q HA -0.096 4.251 4.340 0.012 0.000 0.200 146 Q C 2.129 177.636 176.000 -0.822 0.000 0.974 146 Q CA 1.621 57.141 55.803 -0.471 0.000 0.840 146 Q CB -0.187 28.269 28.738 -0.470 0.000 0.898 146 Q HN 0.508 nan 8.270 nan 0.000 0.430 147 V N 0.874 120.422 119.914 -0.609 0.000 2.515 147 V HA -0.253 3.874 4.120 0.012 0.000 0.250 147 V C 2.051 178.070 176.094 -0.125 0.000 1.058 147 V CA 1.574 63.550 62.300 -0.540 0.000 1.064 147 V CB -0.454 31.154 31.823 -0.358 0.000 0.675 147 V HN 0.369 nan 8.190 nan 0.000 0.461 148 Q N -0.412 119.335 119.800 -0.089 0.000 2.084 148 Q HA -0.308 4.039 4.340 0.012 0.000 0.202 148 Q C 2.362 178.376 176.000 0.024 0.000 0.978 148 Q CA 1.996 57.772 55.803 -0.044 0.000 0.844 148 Q CB -0.196 28.413 28.738 -0.215 0.000 0.898 148 Q HN 0.581 nan 8.270 nan 0.000 0.426 149 Q N 0.430 120.181 119.800 -0.081 0.000 2.124 149 Q HA -0.134 4.213 4.340 0.012 0.000 0.202 149 Q C 1.531 177.609 176.000 0.130 0.000 0.977 149 Q CA 1.563 57.358 55.803 -0.013 0.000 0.850 149 Q CB -0.291 28.401 28.738 -0.075 0.000 0.901 149 Q HN 0.440 nan 8.270 nan 0.000 0.429 150 F N -1.252 118.707 119.950 0.015 0.000 2.091 150 F HA -0.306 4.228 4.527 0.012 0.000 0.299 150 F C 1.794 177.593 175.800 -0.002 0.000 1.103 150 F CA 0.802 58.788 58.000 -0.023 0.000 1.228 150 F CB -0.418 38.524 39.000 -0.097 0.000 0.984 150 F HN 0.143 nan 8.300 nan 0.000 0.477 151 Y N 0.218 120.644 120.300 0.209 0.000 2.128 151 Y HA -0.252 4.305 4.550 0.012 0.000 0.284 151 Y C 2.457 178.419 175.900 0.105 0.000 1.154 151 Y CA 1.381 59.562 58.100 0.135 0.000 1.149 151 Y CB -1.079 37.422 38.460 0.068 0.000 0.976 151 Y HN -0.199 nan 8.280 nan 0.000 0.505 152 V N 0.268 120.327 119.914 0.242 0.000 2.255 152 V HA -0.325 3.802 4.120 0.012 0.000 0.247 152 V C 1.907 178.086 176.094 0.142 0.000 1.051 152 V CA 2.241 64.634 62.300 0.156 0.000 1.018 152 V CB -0.632 31.257 31.823 0.109 0.000 0.641 152 V HN 0.402 nan 8.190 nan 0.000 0.445 153 D N 0.355 120.845 120.400 0.150 0.000 2.144 153 D HA -0.129 4.518 4.640 0.012 0.000 0.199 153 D C 2.197 178.571 176.300 0.123 0.000 0.984 153 D CA 1.645 55.723 54.000 0.129 0.000 0.834 153 D CB -0.356 40.529 40.800 0.142 0.000 0.955 153 D HN 0.467 nan 8.370 nan 0.000 0.465 154 A N 1.062 123.963 122.820 0.136 0.000 1.933 154 A HA -0.009 4.318 4.320 0.012 0.000 0.218 154 A C 2.321 179.977 177.584 0.120 0.000 1.175 154 A CA 2.011 54.120 52.037 0.120 0.000 0.628 154 A CB -0.565 18.500 19.000 0.108 0.000 0.814 154 A HN 0.239 nan 8.150 nan 0.000 0.444 155 A N -0.036 122.866 122.820 0.136 0.000 1.898 155 A HA -0.123 4.204 4.320 0.012 0.000 0.216 155 A C 2.085 179.733 177.584 0.107 0.000 1.181 155 A CA 1.742 53.853 52.037 0.124 0.000 0.620 155 A CB -0.381 18.695 19.000 0.128 0.000 0.819 155 A HN 0.544 nan 8.150 nan 0.000 0.442 156 K N -0.427 120.031 120.400 0.096 0.000 2.057 156 K HA -0.108 4.220 4.320 0.012 0.000 0.207 156 K C 2.252 178.905 176.600 0.089 0.000 1.049 156 K CA 1.435 57.770 56.287 0.080 0.000 0.931 156 K CB -0.206 32.334 32.500 0.066 0.000 0.714 156 K HN 0.368 nan 8.250 nan 0.000 0.440 157 R N 0.546 121.105 120.500 0.098 0.000 2.091 157 R HA -0.105 4.242 4.340 0.012 0.000 0.238 157 R C 2.478 178.867 176.300 0.147 0.000 1.136 157 R CA 1.619 57.782 56.100 0.106 0.000 0.959 157 R CB -0.293 30.070 30.300 0.104 0.000 0.856 157 R HN 0.103 nan 8.270 nan 0.000 0.437 158 S N 0.361 116.163 115.700 0.170 0.000 2.356 158 S HA -0.168 4.309 4.470 0.012 0.000 0.223 158 S C 1.841 176.631 174.600 0.315 0.000 1.032 158 S CA 1.189 59.561 58.200 0.286 0.000 1.005 158 S CB -0.213 63.083 63.200 0.160 0.000 0.867 158 S HN 0.344 nan 8.310 nan 0.000 0.449 159 R N 1.198 121.812 120.500 0.190 0.000 2.081 159 R HA -0.140 4.208 4.340 0.012 0.000 0.235 159 R C 1.411 177.774 176.300 0.105 0.000 1.131 159 R CA 1.796 57.981 56.100 0.142 0.000 0.960 159 R CB -0.355 29.999 30.300 0.091 0.000 0.856 159 R HN 0.265 nan 8.270 nan 0.000 0.436 160 D N 0.299 120.753 120.400 0.092 0.000 2.149 160 D HA -0.156 4.491 4.640 0.012 0.000 0.198 160 D C 1.465 177.790 176.300 0.043 0.000 0.990 160 D CA 1.544 55.579 54.000 0.058 0.000 0.839 160 D CB -0.151 40.681 40.800 0.052 0.000 0.948 160 D HN 0.420 nan 8.370 nan 0.000 0.460 161 A N -0.411 122.455 122.820 0.076 0.000 2.235 161 A HA 0.365 4.692 4.320 0.012 0.000 0.208 161 A C 1.750 179.233 177.584 -0.168 0.000 1.172 161 A CA 1.178 53.212 52.037 -0.004 0.000 0.786 161 A CB -0.153 18.924 19.000 0.129 0.000 0.804 161 A HN 0.275 nan 8.150 nan 0.000 0.479 162 G N -2.108 106.653 108.800 -0.065 0.000 2.131 162 G HA2 -0.220 3.748 3.960 0.012 0.000 0.223 162 G HA3 -0.220 3.748 3.960 0.012 0.000 0.223 162 G C -0.078 174.773 174.900 -0.082 0.000 0.990 162 G CA -0.072 44.995 45.100 -0.056 0.000 0.671 162 G HN 0.275 nan 8.290 nan 0.000 0.521 163 F N 1.246 121.246 119.950 0.083 0.000 2.429 163 F HA 0.367 4.902 4.527 0.013 0.000 0.348 163 F C 1.493 177.360 175.800 0.113 0.000 1.109 163 F CA 0.061 58.114 58.000 0.088 0.000 1.232 163 F CB 0.742 39.782 39.000 0.066 0.000 1.157 163 F HN 0.013 nan 8.300 nan 0.000 0.564 164 D N 2.087 122.678 120.400 0.319 0.000 2.301 164 D HA 0.129 4.777 4.640 0.012 0.000 0.206 164 D C 0.332 176.740 176.300 0.180 0.000 0.979 164 D CA 1.117 55.243 54.000 0.210 0.000 0.874 164 D CB 0.689 41.605 40.800 0.194 0.000 0.968 164 D HN 0.244 nan 8.370 nan 0.000 0.510 165 I N 1.255 121.960 120.570 0.225 0.000 2.466 165 I HA 0.213 4.390 4.170 0.012 0.000 0.289 165 I C -0.844 175.356 176.117 0.139 0.000 1.026 165 I CA -0.733 60.656 61.300 0.148 0.000 1.078 165 I CB 3.003 41.105 38.000 0.169 0.000 1.249 165 I HN -0.392 nan 8.210 nan 0.000 0.429 166 V N 6.553 126.508 119.914 0.069 0.000 2.444 166 V HA 0.386 4.513 4.120 0.012 0.000 0.294 166 V C -0.870 175.273 176.094 0.081 0.000 1.022 166 V CA -0.654 61.699 62.300 0.089 0.000 0.850 166 V CB 1.539 33.414 31.823 0.087 0.000 0.992 166 V HN 0.434 nan 8.190 nan 0.000 0.426 167 Y N 2.789 123.131 120.300 0.071 0.000 2.352 167 Y HA 0.511 5.068 4.550 0.012 0.000 0.326 167 Y C 0.353 176.361 175.900 0.181 0.000 1.166 167 Y CA -0.615 57.559 58.100 0.123 0.000 1.182 167 Y CB 1.883 40.419 38.460 0.127 0.000 1.216 167 Y HN 0.356 nan 8.280 nan 0.000 0.474 168 V N 4.550 124.676 119.914 0.354 0.000 2.348 168 V HA 0.046 4.173 4.120 0.012 0.000 0.270 168 V C -0.610 175.747 176.094 0.438 0.000 1.037 168 V CA -0.776 61.714 62.300 0.316 0.000 0.872 168 V CB 0.157 32.067 31.823 0.144 0.000 1.002 168 V HN 0.677 nan 8.190 nan 0.000 0.464 169 Y N 3.999 124.478 120.300 0.300 0.000 2.452 169 Y HA 0.534 5.092 4.550 0.013 0.000 0.348 169 Y C 0.925 176.909 175.900 0.139 0.000 0.985 169 Y CA -0.581 57.693 58.100 0.290 0.000 1.214 169 Y CB 0.925 39.583 38.460 0.330 0.000 1.136 169 Y HN 0.679 nan 8.280 nan 0.000 0.523 170 G N 4.795 113.721 108.800 0.210 0.000 4.864 170 G HA2 0.549 4.516 3.960 0.012 0.000 0.280 170 G HA3 0.549 4.516 3.960 0.012 0.000 0.280 170 G C -0.636 174.373 174.900 0.182 0.000 1.239 170 G CA 0.083 45.033 45.100 -0.249 0.000 0.951 170 G HN 0.796 nan 8.290 nan 0.000 0.583 171 A N -0.557 122.343 122.820 0.134 0.000 2.389 171 A HA 0.743 5.070 4.320 0.012 0.000 0.293 171 A C 0.481 177.911 177.584 -0.258 0.000 1.186 171 A CA -0.716 51.327 52.037 0.011 0.000 0.828 171 A CB 0.371 19.417 19.000 0.076 0.000 1.369 171 A HN 0.770 nan 8.150 nan 0.000 0.446 172 H N -0.166 118.806 119.070 -0.163 0.000 2.690 172 H HA -0.157 4.406 4.556 0.012 0.000 0.309 172 H C 0.724 175.634 175.328 -0.697 0.000 1.138 172 H CA 0.729 56.500 56.048 -0.462 0.000 1.142 172 H CB -1.984 27.421 29.762 -0.595 0.000 1.410 172 H HN 0.931 nan 8.280 nan 0.000 0.409 173 S N -2.880 112.653 115.700 -0.278 0.000 3.533 173 S HA -0.274 4.203 4.470 0.012 0.000 0.347 173 S C 0.425 174.941 174.600 -0.140 0.000 1.101 173 S CA 1.129 59.255 58.200 -0.124 0.000 1.009 173 S CB -1.120 62.114 63.200 0.057 0.000 0.916 173 S HN 0.531 nan 8.310 nan 0.000 0.496 174 Y N -0.217 120.063 120.300 -0.033 0.000 2.314 174 Y HA 0.422 4.979 4.550 0.013 0.000 0.359 174 Y C 1.586 177.431 175.900 -0.092 0.000 1.360 174 Y CA -0.637 57.460 58.100 -0.005 0.000 1.697 174 Y CB -0.277 38.171 38.460 -0.019 0.000 1.630 174 Y HN 0.130 nan 8.280 nan 0.000 0.583 175 L N 1.685 123.014 121.223 0.176 0.000 2.012 175 L HA -0.067 4.280 4.340 0.012 0.000 0.210 175 L C -1.112 175.767 176.870 0.015 0.000 1.073 175 L CA 1.980 56.867 54.840 0.077 0.000 0.748 175 L CB -1.564 40.600 42.059 0.175 0.000 0.891 175 L HN 0.434 nan 8.230 nan 0.000 0.431 176 P HA -0.188 nan 4.420 nan 0.000 0.215 176 P C 2.048 179.284 177.300 -0.107 0.000 1.153 176 P CA 1.122 64.099 63.100 -0.206 0.000 0.853 176 P CB -0.136 30.905 31.700 -1.098 0.000 0.788 177 L N -0.122 120.991 121.223 -0.184 0.000 2.083 177 L HA -0.194 4.153 4.340 0.012 0.000 0.209 177 L C 2.021 178.961 176.870 0.117 0.000 1.083 177 L CA 2.100 56.986 54.840 0.077 0.000 0.752 177 L CB -1.177 40.934 42.059 0.088 0.000 0.899 177 L HN 0.078 nan 8.230 nan 0.000 0.433 178 Q N -1.289 118.490 119.800 -0.036 0.000 2.124 178 Q HA -0.226 4.122 4.340 0.012 0.000 0.202 178 Q C 2.081 178.070 176.000 -0.018 0.000 0.977 178 Q CA 1.723 57.428 55.803 -0.162 0.000 0.850 178 Q CB -0.196 28.205 28.738 -0.562 0.000 0.901 178 Q HN 0.383 nan 8.270 nan 0.000 0.429 179 F N 0.028 119.956 119.950 -0.037 0.000 2.234 179 F HA -0.162 4.373 4.527 0.013 0.000 0.299 179 F C 1.956 177.837 175.800 0.134 0.000 1.087 179 F CA 0.618 58.645 58.000 0.045 0.000 1.340 179 F CB -0.051 38.990 39.000 0.068 0.000 1.031 179 F HN 0.094 nan 8.300 nan 0.000 0.500 180 L N -0.182 121.236 121.223 0.326 0.000 2.156 180 L HA -0.065 4.283 4.340 0.012 0.000 0.208 180 L C 0.676 177.667 176.870 0.203 0.000 1.095 180 L CA 1.265 56.250 54.840 0.242 0.000 0.770 180 L CB -0.540 41.631 42.059 0.186 0.000 0.914 180 L HN -0.043 nan 8.230 nan 0.000 0.439 181 N N -0.316 118.512 118.700 0.214 0.000 2.444 181 N HA 0.230 4.977 4.740 0.012 0.000 0.262 181 N C -2.076 173.525 175.510 0.151 0.000 0.974 181 N CA -2.439 50.729 53.050 0.196 0.000 0.933 181 N CB 1.536 40.182 38.487 0.265 0.000 1.137 181 N HN -0.059 nan 8.380 nan 0.000 0.498 182 P HA -0.105 nan 4.420 nan 0.000 0.230 182 P C 1.135 178.441 177.300 0.011 0.000 1.158 182 P CA 0.632 63.768 63.100 0.060 0.000 0.769 182 P CB -0.016 31.722 31.700 0.064 0.000 0.807 183 Y N -0.150 120.040 120.300 -0.182 0.000 2.193 183 Y HA -0.283 4.273 4.550 0.009 0.000 0.285 183 Y C 1.587 177.167 175.900 -0.534 0.000 1.166 183 Y CA 1.845 59.708 58.100 -0.394 0.000 1.181 183 Y CB -0.319 37.779 38.460 -0.603 0.000 0.976 183 Y HN -0.122 nan 8.280 nan 0.000 0.520 184 Y N -1.724 118.450 120.300 -0.209 0.000 2.539 184 Y HA 0.120 4.679 4.550 0.015 0.000 0.284 184 Y C 0.779 176.524 175.900 -0.259 0.000 1.134 184 Y CA 0.122 57.976 58.100 -0.409 0.000 1.251 184 Y CB -0.362 37.813 38.460 -0.475 0.000 1.260 184 Y HN -0.112 nan 8.280 nan 0.000 0.528 185 N N 1.849 120.548 118.700 -0.001 0.000 2.402 185 N HA 0.022 4.769 4.740 0.012 0.000 0.252 185 N C -0.178 175.321 175.510 -0.018 0.000 1.118 185 N CA 0.204 53.224 53.050 -0.050 0.000 0.945 185 N CB 0.484 38.962 38.487 -0.015 0.000 1.147 185 N HN 0.054 nan 8.380 nan 0.000 0.495 186 K N 2.853 123.238 120.400 -0.025 0.000 2.440 186 K HA 0.188 4.515 4.320 0.012 0.000 0.206 186 K C 0.244 176.856 176.600 0.019 0.000 1.025 186 K CA -0.189 56.097 56.287 -0.001 0.000 1.135 186 K CB 0.487 32.983 32.500 -0.006 0.000 0.856 186 K HN 0.473 nan 8.250 nan 0.000 0.502 187 R N 0.687 121.206 120.500 0.031 0.000 2.679 187 R HA 0.086 4.433 4.340 0.012 0.000 0.269 187 R C 0.996 177.341 176.300 0.075 0.000 1.076 187 R CA 0.485 56.621 56.100 0.061 0.000 1.160 187 R CB 0.212 30.576 30.300 0.107 0.000 1.054 187 R HN 0.061 nan 8.270 nan 0.000 0.507 188 T N -3.447 111.152 114.554 0.075 0.000 3.132 188 T HA 0.046 4.403 4.350 0.012 0.000 0.274 188 T C 0.101 174.850 174.700 0.082 0.000 1.011 188 T CA -0.564 61.578 62.100 0.070 0.000 0.899 188 T CB -0.208 68.691 68.868 0.051 0.000 1.089 188 T HN 0.643 nan 8.240 nan 0.000 0.543 189 D N 1.986 122.455 120.400 0.115 0.000 2.511 189 D HA 0.149 4.797 4.640 0.012 0.000 0.283 189 D C 1.247 177.627 176.300 0.133 0.000 1.198 189 D CA -0.805 53.271 54.000 0.127 0.000 1.097 189 D CB 0.567 41.463 40.800 0.159 0.000 1.160 189 D HN 0.284 nan 8.370 nan 0.000 0.589 190 K N -1.310 119.168 120.400 0.130 0.000 2.487 190 K HA -0.011 4.316 4.320 0.012 0.000 0.192 190 K C 0.457 177.017 176.600 -0.067 0.000 1.027 190 K CA 0.400 56.700 56.287 0.021 0.000 1.054 190 K CB -0.376 32.094 32.500 -0.049 0.000 0.824 190 K HN 0.314 nan 8.250 nan 0.000 0.510 191 Y N 0.947 121.335 120.300 0.148 0.000 2.507 191 Y HA 0.312 4.868 4.550 0.011 0.000 0.254 191 Y C 1.002 177.048 175.900 0.243 0.000 1.171 191 Y CA -0.425 57.813 58.100 0.231 0.000 1.238 191 Y CB 1.287 39.958 38.460 0.352 0.000 1.148 191 Y HN 0.208 nan 8.280 nan 0.000 0.525 192 G N -1.729 107.225 108.800 0.257 0.000 2.714 192 G HA2 0.536 4.503 3.960 0.012 0.000 0.292 192 G HA3 0.536 4.503 3.960 0.012 0.000 0.292 192 G C 0.310 175.283 174.900 0.122 0.000 1.308 192 G CA -0.192 45.019 45.100 0.184 0.000 0.964 192 G HN 0.335 nan 8.290 nan 0.000 0.484 193 G N -0.097 108.764 108.800 0.102 0.000 3.226 193 G HA2 -0.047 3.920 3.960 0.012 0.000 0.270 193 G HA3 -0.047 3.920 3.960 0.012 0.000 0.270 193 G C 1.064 176.010 174.900 0.077 0.000 1.592 193 G CA 0.925 46.072 45.100 0.078 0.000 1.055 193 G HN 2.233 nan 8.290 nan 0.000 0.582 194 S N 1.146 116.887 115.700 0.068 0.000 2.589 194 S HA 0.495 4.972 4.470 0.012 0.000 0.265 194 S C 1.497 176.147 174.600 0.083 0.000 1.342 194 S CA 0.463 58.702 58.200 0.065 0.000 1.005 194 S CB 1.540 64.769 63.200 0.048 0.000 0.909 194 S HN 1.682 nan 8.310 nan 0.000 0.555 195 L N 1.034 122.307 121.223 0.084 0.000 2.012 195 L HA -0.033 4.314 4.340 0.012 0.000 0.210 195 L C 2.333 179.269 176.870 0.111 0.000 1.073 195 L CA 2.034 56.939 54.840 0.109 0.000 0.748 195 L CB -1.495 40.629 42.059 0.108 0.000 0.891 195 L HN 0.841 nan 8.230 nan 0.000 0.431 196 E N -0.116 120.129 120.200 0.075 0.000 2.097 196 E HA -0.216 4.141 4.350 0.012 0.000 0.196 196 E C 2.034 178.663 176.600 0.048 0.000 1.000 196 E CA 1.588 58.020 56.400 0.054 0.000 0.804 196 E CB -0.349 29.363 29.700 0.020 0.000 0.740 196 E HN 0.495 nan 8.360 nan 0.000 0.454 197 N N 0.095 118.822 118.700 0.045 0.000 2.142 197 N HA -0.068 4.680 4.740 0.012 0.000 0.186 197 N C 1.567 177.149 175.510 0.120 0.000 1.023 197 N CA 0.910 53.977 53.050 0.029 0.000 0.852 197 N CB -0.113 38.403 38.487 0.048 0.000 0.998 197 N HN 0.094 nan 8.380 nan 0.000 0.424 198 R N 0.311 120.914 120.500 0.171 0.000 2.148 198 R HA 0.080 4.427 4.340 0.012 0.000 0.227 198 R C 1.739 178.212 176.300 0.287 0.000 1.103 198 R CA 1.095 57.347 56.100 0.253 0.000 0.983 198 R CB -0.157 30.264 30.300 0.201 0.000 0.874 198 R HN 0.166 nan 8.270 nan 0.000 0.451 199 A N 0.758 123.719 122.820 0.234 0.000 2.169 199 A HA -0.053 4.274 4.320 0.012 0.000 0.212 199 A C 1.987 179.743 177.584 0.286 0.000 1.153 199 A CA 0.344 52.560 52.037 0.299 0.000 0.756 199 A CB -0.275 18.952 19.000 0.378 0.000 0.813 199 A HN 0.177 nan 8.150 nan 0.000 0.471 200 R N -1.192 119.411 120.500 0.171 0.000 2.081 200 R HA -0.160 4.188 4.340 0.012 0.000 0.235 200 R C 1.845 178.213 176.300 0.114 0.000 1.131 200 R CA 1.840 57.958 56.100 0.030 0.000 0.960 200 R CB -0.440 29.695 30.300 -0.274 0.000 0.856 200 R HN 0.492 nan 8.270 nan 0.000 0.436 201 F N 0.159 120.177 119.950 0.112 0.000 2.069 201 F HA -0.286 4.249 4.527 0.013 0.000 0.298 201 F C 2.092 177.892 175.800 -0.000 0.000 1.113 201 F CA 1.839 59.779 58.000 -0.099 0.000 1.214 201 F CB -0.408 38.048 39.000 -0.906 0.000 0.978 201 F HN 0.166 nan 8.300 nan 0.000 0.474 202 W N 1.220 122.549 121.300 0.049 0.000 2.381 202 W HA -0.143 4.523 4.660 0.011 0.000 0.301 202 W C 2.060 178.554 176.519 -0.042 0.000 1.205 202 W CA 1.590 58.947 57.345 0.020 0.000 1.285 202 W CB -0.920 28.625 29.460 0.141 0.000 1.133 202 W HN 0.097 nan 8.180 nan 0.000 0.521 203 L N 0.201 121.580 121.223 0.261 0.000 2.046 203 L HA -0.208 4.139 4.340 0.012 0.000 0.208 203 L C 2.376 179.227 176.870 -0.031 0.000 1.077 203 L CA 1.707 56.584 54.840 0.061 0.000 0.747 203 L CB -0.884 41.184 42.059 0.015 0.000 0.896 203 L HN -0.081 nan 8.230 nan 0.000 0.432 204 E N -0.553 119.592 120.200 -0.092 0.000 2.106 204 E HA -0.157 4.201 4.350 0.012 0.000 0.192 204 E C 2.128 178.598 176.600 -0.215 0.000 0.984 204 E CA 1.586 57.892 56.400 -0.157 0.000 0.806 204 E CB -0.088 29.504 29.700 -0.180 0.000 0.750 204 E HN 0.415 nan 8.360 nan 0.000 0.458 205 T N 1.614 115.964 114.554 -0.340 0.000 2.684 205 T HA -0.151 4.206 4.350 0.012 0.000 0.267 205 T C 1.950 176.545 174.700 -0.175 0.000 1.036 205 T CA 0.904 62.776 62.100 -0.381 0.000 1.148 205 T CB -0.234 68.229 68.868 -0.676 0.000 0.863 205 T HN 0.073 nan 8.240 nan 0.000 0.436 206 L N 0.530 121.719 121.223 -0.056 0.000 2.046 206 L HA -0.129 4.218 4.340 0.012 0.000 0.208 206 L C 2.783 179.632 176.870 -0.035 0.000 1.077 206 L CA 1.577 56.411 54.840 -0.011 0.000 0.747 206 L CB -0.441 41.625 42.059 0.011 0.000 0.896 206 L HN 0.353 nan 8.230 nan 0.000 0.432 207 E N 0.367 120.536 120.200 -0.051 0.000 2.051 207 E HA -0.246 4.111 4.350 0.012 0.000 0.192 207 E C 2.159 178.757 176.600 -0.003 0.000 0.991 207 E CA 1.302 57.679 56.400 -0.039 0.000 0.799 207 E CB 0.126 29.789 29.700 -0.063 0.000 0.748 207 E HN 0.352 nan 8.360 nan 0.000 0.449 208 K N -0.035 120.349 120.400 -0.026 0.000 2.057 208 K HA -0.115 4.213 4.320 0.012 0.000 0.207 208 K C 2.190 178.831 176.600 0.068 0.000 1.049 208 K CA 1.393 57.692 56.287 0.020 0.000 0.931 208 K CB -0.053 32.429 32.500 -0.029 0.000 0.714 208 K HN 0.054 nan 8.250 nan 0.000 0.440 209 V N 1.852 121.786 119.914 0.033 0.000 2.307 209 V HA -0.244 3.883 4.120 0.012 0.000 0.245 209 V C 2.363 178.484 176.094 0.046 0.000 1.045 209 V CA 1.615 63.947 62.300 0.053 0.000 1.024 209 V CB -0.363 31.491 31.823 0.053 0.000 0.651 209 V HN 0.316 nan 8.190 nan 0.000 0.449 210 K N -0.673 119.746 120.400 0.032 0.000 2.063 210 K HA -0.276 4.051 4.320 0.012 0.000 0.208 210 K C 2.318 178.946 176.600 0.047 0.000 1.048 210 K CA 1.925 58.226 56.287 0.023 0.000 0.928 210 K CB -0.374 32.129 32.500 0.006 0.000 0.713 210 K HN 0.641 nan 8.250 nan 0.000 0.442 211 H N -0.390 118.671 119.070 -0.015 0.000 2.353 211 H HA -0.110 4.453 4.556 0.012 0.000 0.300 211 H C 1.674 177.003 175.328 0.002 0.000 1.090 211 H CA 1.616 57.658 56.048 -0.010 0.000 1.327 211 H CB 0.169 29.922 29.762 -0.016 0.000 1.383 211 H HN 0.342 nan 8.280 nan 0.000 0.508 212 A N 0.519 123.299 122.820 -0.066 0.000 1.897 212 A HA -0.043 4.284 4.320 0.012 0.000 0.215 212 A C 2.337 179.872 177.584 -0.080 0.000 1.181 212 A CA 1.942 53.916 52.037 -0.104 0.000 0.620 212 A CB -0.344 18.665 19.000 0.014 0.000 0.821 212 A HN 0.420 nan 8.150 nan 0.000 0.443 213 V N -4.413 115.484 119.914 -0.029 0.000 3.451 213 V HA 0.396 4.524 4.120 0.012 0.000 0.288 213 V C 1.826 177.917 176.094 -0.005 0.000 1.502 213 V CA 0.800 63.097 62.300 -0.005 0.000 1.026 213 V CB -0.475 31.370 31.823 0.037 0.000 0.840 213 V HN 0.335 nan 8.190 nan 0.000 0.437 214 G N 1.312 110.103 108.800 -0.014 0.000 2.475 214 G HA2 -0.224 3.743 3.960 0.012 0.000 0.220 214 G HA3 -0.224 3.743 3.960 0.012 0.000 0.220 214 G C 1.500 176.393 174.900 -0.013 0.000 1.125 214 G CA 1.452 46.546 45.100 -0.011 0.000 0.755 214 G HN 0.557 nan 8.290 nan 0.000 0.565 215 S N 0.266 115.952 115.700 -0.022 0.000 2.423 215 S HA -0.043 4.434 4.470 0.012 0.000 0.231 215 S C 1.719 176.315 174.600 -0.007 0.000 1.014 215 S CA 1.236 59.426 58.200 -0.017 0.000 0.965 215 S CB -0.050 63.135 63.200 -0.026 0.000 0.785 215 S HN 0.464 nan 8.310 nan 0.000 0.495 216 D N -0.742 119.658 120.400 -0.001 0.000 2.422 216 D HA 0.190 4.838 4.640 0.012 0.000 0.218 216 D C 0.154 176.470 176.300 0.027 0.000 1.047 216 D CA 0.366 54.373 54.000 0.011 0.000 0.885 216 D CB 0.450 41.259 40.800 0.015 0.000 1.035 216 D HN 0.292 nan 8.370 nan 0.000 0.502 217 C N 1.263 120.581 119.300 0.031 0.000 2.563 217 C HA 0.751 5.219 4.460 0.012 0.000 0.314 217 C C 0.380 175.385 174.990 0.025 0.000 1.199 217 C CA -1.240 57.807 59.018 0.048 0.000 1.564 217 C CB 1.427 29.210 27.740 0.071 0.000 2.173 217 C HN 0.266 nan 8.230 nan 0.000 0.485 218 A N 3.041 125.876 122.820 0.026 0.000 2.477 218 A HA 0.557 4.884 4.320 0.012 0.000 0.246 218 A C -0.233 177.328 177.584 -0.039 0.000 1.078 218 A CA 0.131 52.163 52.037 -0.008 0.000 0.770 218 A CB -0.003 18.998 19.000 0.002 0.000 1.011 218 A HN 0.707 nan 8.150 nan 0.000 0.494 219 I N 2.083 122.607 120.570 -0.076 0.000 2.312 219 I HA 0.474 4.651 4.170 0.012 0.000 0.290 219 I C 0.685 176.681 176.117 -0.202 0.000 1.008 219 I CA -0.123 61.116 61.300 -0.103 0.000 1.226 219 I CB 0.294 38.246 38.000 -0.080 0.000 1.371 219 I HN 0.696 nan 8.210 nan 0.000 0.468 220 A N 4.791 127.426 122.820 -0.307 0.000 2.322 220 A HA 0.858 5.185 4.320 0.012 0.000 0.327 220 A C -0.133 177.259 177.584 -0.319 0.000 1.134 220 A CA -0.516 51.229 52.037 -0.486 0.000 0.831 220 A CB 1.681 20.116 19.000 -0.942 0.000 1.288 220 A HN 0.591 nan 8.150 nan 0.000 0.472 221 T N -0.221 114.224 114.554 -0.182 0.000 2.893 221 T HA 0.552 4.909 4.350 0.012 0.000 0.293 221 T C -0.757 174.269 174.700 0.543 0.000 1.027 221 T CA -0.508 61.739 62.100 0.244 0.000 0.988 221 T CB 0.886 69.873 68.868 0.198 0.000 1.043 221 T HN 0.705 nan 8.240 nan 0.000 0.461 222 R N 3.024 123.998 120.500 0.790 0.000 2.346 222 R HA 0.656 5.004 4.340 0.012 0.000 0.311 222 R C -1.663 175.154 176.300 0.862 0.000 0.983 222 R CA -0.600 55.938 56.100 0.730 0.000 0.880 222 R CB 0.653 31.275 30.300 0.536 0.000 1.100 222 R HN 0.461 nan 8.270 nan 0.000 0.453 223 F N 2.960 123.268 119.950 0.597 0.000 2.562 223 F HA 0.442 4.976 4.527 0.011 0.000 0.319 223 F C -0.286 175.710 175.800 0.327 0.000 1.154 223 F CA -1.571 56.809 58.000 0.634 0.000 0.931 223 F CB 1.919 41.369 39.000 0.751 0.000 1.198 223 F HN 0.616 nan 8.300 nan 0.000 0.444 224 G N 4.842 113.730 108.800 0.147 0.000 2.716 224 G HA2 0.251 4.219 3.960 0.012 0.000 0.296 224 G HA3 0.251 4.219 3.960 0.012 0.000 0.296 224 G C 0.724 175.205 174.900 -0.698 0.000 0.811 224 G CA 0.064 45.028 45.100 -0.227 0.000 1.758 224 G HN 0.730 nan 8.290 nan 0.000 0.512 225 V N 1.611 120.952 119.914 -0.955 0.000 2.913 225 V HA 0.014 4.141 4.120 0.012 0.000 0.260 225 V C 0.542 176.351 176.094 -0.476 0.000 1.098 225 V CA 1.673 63.265 62.300 -1.181 0.000 1.121 225 V CB -0.049 31.394 31.823 -0.634 0.000 0.714 225 V HN 0.621 nan 8.190 nan 0.000 0.487 226 D N -2.331 117.874 120.400 -0.325 0.000 2.977 226 D HA 0.191 4.838 4.640 0.012 0.000 0.220 226 D C 0.393 176.558 176.300 -0.225 0.000 1.267 226 D CA -0.066 53.830 54.000 -0.172 0.000 0.884 226 D CB 2.298 43.045 40.800 -0.089 0.000 1.667 226 D HN 0.030 nan 8.370 nan 0.000 0.536 227 T N 0.638 115.110 114.554 -0.136 0.000 3.113 227 T HA 0.033 4.391 4.350 0.012 0.000 0.256 227 T C 1.212 175.837 174.700 -0.126 0.000 1.131 227 T CA 0.657 62.672 62.100 -0.141 0.000 1.074 227 T CB -0.311 68.472 68.868 -0.141 0.000 0.944 227 T HN 0.789 nan 8.240 nan 0.000 0.516 228 V N -1.050 118.775 119.914 -0.148 0.000 5.479 228 V HA -0.281 3.847 4.120 0.012 0.000 0.289 228 V C 0.255 176.367 176.094 0.029 0.000 0.595 228 V CA 1.248 63.477 62.300 -0.118 0.000 0.649 228 V CB -2.981 28.631 31.823 -0.353 0.000 0.390 228 V HN 0.635 nan 8.190 nan 0.000 0.974 229 Y N 0.792 121.033 120.300 -0.099 0.000 2.563 229 Y HA 0.563 5.120 4.550 0.011 0.000 0.250 229 Y C 1.466 177.332 175.900 -0.057 0.000 1.126 229 Y CA 0.791 58.831 58.100 -0.101 0.000 1.231 229 Y CB 1.138 39.494 38.460 -0.174 0.000 1.288 229 Y HN 1.660 nan 8.280 nan 0.000 0.537 230 G N 1.420 110.259 108.800 0.064 0.000 2.698 230 G HA2 -0.210 3.757 3.960 0.012 0.000 0.225 230 G HA3 -0.210 3.757 3.960 0.012 0.000 0.225 230 G C -2.712 172.245 174.900 0.096 0.000 1.345 230 G CA -0.737 44.388 45.100 0.043 0.000 0.871 230 G HN 0.083 nan 8.290 nan 0.000 0.540 231 P HA 0.397 nan 4.420 nan 0.000 0.269 231 P C 1.059 178.428 177.300 0.115 0.000 1.209 231 P CA 1.789 64.938 63.100 0.080 0.000 0.776 231 P CB 0.832 32.566 31.700 0.057 0.000 0.876 232 G N 0.935 109.799 108.800 0.106 0.000 2.352 232 G HA2 -0.149 3.818 3.960 0.012 0.000 0.204 232 G HA3 -0.149 3.818 3.960 0.012 0.000 0.204 232 G C 0.202 175.141 174.900 0.064 0.000 1.004 232 G CA -0.212 44.960 45.100 0.121 0.000 0.648 232 G HN 0.575 nan 8.290 nan 0.000 0.491 233 Q N -0.717 119.108 119.800 0.041 0.000 3.321 233 Q HA 0.643 4.990 4.340 0.012 0.000 0.257 233 Q C -0.313 175.702 176.000 0.025 0.000 1.041 233 Q CA -1.060 54.709 55.803 -0.057 0.000 0.789 233 Q CB 0.888 29.449 28.738 -0.295 0.000 2.366 233 Q HN 0.167 nan 8.270 nan 0.000 0.416 234 I N 1.869 122.452 120.570 0.021 0.000 2.441 234 I HA 0.198 4.375 4.170 0.012 0.000 0.287 234 I C -0.184 175.966 176.117 0.054 0.000 1.049 234 I CA 0.445 61.787 61.300 0.071 0.000 1.381 234 I CB 0.551 38.612 38.000 0.101 0.000 1.409 234 I HN 0.527 nan 8.210 nan 0.000 0.523 235 E N 3.590 123.839 120.200 0.082 0.000 2.222 235 E HA 0.522 4.879 4.350 0.012 0.000 0.267 235 E C 0.359 177.015 176.600 0.093 0.000 0.884 235 E CA -0.671 55.783 56.400 0.091 0.000 0.764 235 E CB 2.161 31.917 29.700 0.093 0.000 1.169 235 E HN 0.639 nan 8.360 nan 0.000 0.413 236 A N 2.824 125.709 122.820 0.108 0.000 1.902 236 A HA -0.203 4.125 4.320 0.012 0.000 0.217 236 A C 1.458 179.079 177.584 0.062 0.000 1.181 236 A CA 1.466 53.551 52.037 0.079 0.000 0.623 236 A CB -0.246 18.828 19.000 0.123 0.000 0.818 236 A HN 0.676 nan 8.150 nan 0.000 0.443 237 E N -0.733 119.496 120.200 0.049 0.000 2.489 237 E HA 0.134 4.491 4.350 0.012 0.000 0.193 237 E C 1.002 177.628 176.600 0.043 0.000 1.057 237 E CA 0.131 56.547 56.400 0.028 0.000 0.866 237 E CB 0.237 29.938 29.700 0.001 0.000 0.916 237 E HN 0.475 nan 8.360 nan 0.000 0.500 238 V N 0.847 120.801 119.914 0.066 0.000 3.355 238 V HA -0.073 4.055 4.120 0.012 0.000 0.210 238 V C 1.390 177.543 176.094 0.098 0.000 1.157 238 V CA 0.684 63.027 62.300 0.072 0.000 1.336 238 V CB -0.133 31.732 31.823 0.070 0.000 1.317 238 V HN 0.043 nan 8.190 nan 0.000 0.503 239 D N 0.809 121.287 120.400 0.129 0.000 2.234 239 D HA -0.014 4.633 4.640 0.012 0.000 0.205 239 D C 1.983 178.443 176.300 0.266 0.000 0.962 239 D CA 1.386 55.494 54.000 0.180 0.000 0.855 239 D CB -0.411 40.505 40.800 0.193 0.000 0.951 239 D HN 0.453 nan 8.370 nan 0.000 0.500 240 G N 1.088 110.044 108.800 0.259 0.000 2.511 240 G HA2 -0.315 3.652 3.960 0.012 0.000 0.216 240 G HA3 -0.315 3.652 3.960 0.012 0.000 0.216 240 G C 1.541 176.629 174.900 0.314 0.000 1.218 240 G CA 0.631 45.945 45.100 0.357 0.000 0.788 240 G HN 0.267 nan 8.290 nan 0.000 0.560 241 Q N -0.009 119.868 119.800 0.127 0.000 2.124 241 Q HA -0.063 4.284 4.340 0.012 0.000 0.202 241 Q C 2.684 178.693 176.000 0.014 0.000 0.977 241 Q CA 1.259 57.080 55.803 0.030 0.000 0.850 241 Q CB -0.109 28.627 28.738 -0.003 0.000 0.901 241 Q HN 0.449 nan 8.270 nan 0.000 0.429 242 K N -0.114 120.324 120.400 0.063 0.000 2.097 242 K HA -0.149 4.178 4.320 0.012 0.000 0.206 242 K C 1.843 178.460 176.600 0.028 0.000 1.049 242 K CA 1.054 57.365 56.287 0.039 0.000 0.933 242 K CB -0.193 32.348 32.500 0.068 0.000 0.717 242 K HN 0.116 nan 8.250 nan 0.000 0.442 243 F N 1.651 121.575 119.950 -0.043 0.000 2.134 243 F HA -0.194 4.341 4.527 0.013 0.000 0.299 243 F C 1.913 177.590 175.800 -0.204 0.000 1.097 243 F CA 0.982 58.889 58.000 -0.155 0.000 1.264 243 F CB -0.332 38.497 39.000 -0.285 0.000 1.001 243 F HN -0.297 nan 8.300 nan 0.000 0.479 244 V N 0.710 120.405 119.914 -0.365 0.000 2.324 244 V HA -0.334 3.794 4.120 0.012 0.000 0.250 244 V C 2.283 178.187 176.094 -0.316 0.000 1.060 244 V CA 2.412 64.353 62.300 -0.597 0.000 1.042 244 V CB -0.711 30.684 31.823 -0.714 0.000 0.650 244 V HN 0.389 nan 8.190 nan 0.000 0.450 245 E N -0.577 119.482 120.200 -0.235 0.000 2.072 245 E HA -0.206 4.151 4.350 0.012 0.000 0.191 245 E C 2.230 178.730 176.600 -0.166 0.000 0.985 245 E CA 1.408 57.721 56.400 -0.146 0.000 0.801 245 E CB -0.206 29.436 29.700 -0.098 0.000 0.750 245 E HN 0.559 nan 8.360 nan 0.000 0.452 246 M N 0.025 119.473 119.600 -0.253 0.000 2.229 246 M HA -0.077 4.410 4.480 0.012 0.000 0.264 246 M C 2.176 178.283 176.300 -0.321 0.000 1.063 246 M CA 1.260 56.406 55.300 -0.257 0.000 1.114 246 M CB 0.091 32.537 32.600 -0.255 0.000 1.387 246 M HN 0.074 nan 8.290 nan 0.000 0.420 247 A N -1.042 121.488 122.820 -0.483 0.000 2.267 247 A HA -0.020 4.307 4.320 0.012 0.000 0.213 247 A C 1.465 178.955 177.584 -0.157 0.000 1.192 247 A CA 0.541 52.317 52.037 -0.434 0.000 0.851 247 A CB -0.312 18.185 19.000 -0.839 0.000 0.881 247 A HN 0.313 nan 8.150 nan 0.000 0.494 248 D N 0.977 121.380 120.400 0.005 0.000 2.123 248 D HA -0.180 4.468 4.640 0.012 0.000 0.196 248 D C 2.293 178.600 176.300 0.012 0.000 0.992 248 D CA 2.086 56.179 54.000 0.155 0.000 0.833 248 D CB 0.032 40.907 40.800 0.125 0.000 0.954 248 D HN 0.479 nan 8.370 nan 0.000 0.455 249 S N -0.897 114.777 115.700 -0.042 0.000 2.474 249 S HA -0.075 4.402 4.470 0.012 0.000 0.235 249 S C 1.991 176.542 174.600 -0.082 0.000 0.997 249 S CA 0.479 58.647 58.200 -0.053 0.000 0.949 249 S CB -0.397 62.772 63.200 -0.052 0.000 0.766 249 S HN 0.341 nan 8.310 nan 0.000 0.517 250 L N 1.478 122.627 121.223 -0.124 0.000 2.477 250 L HA 0.309 4.656 4.340 0.012 0.000 0.220 250 L C 0.613 177.372 176.870 -0.186 0.000 1.106 250 L CA -0.106 54.652 54.840 -0.138 0.000 0.851 250 L CB 0.261 42.234 42.059 -0.144 0.000 0.994 250 L HN 0.363 nan 8.230 nan 0.000 0.462 251 V N -4.080 115.675 119.914 -0.265 0.000 2.398 251 V HA 0.341 4.469 4.120 0.012 0.000 0.286 251 V C 0.353 176.278 176.094 -0.281 0.000 1.026 251 V CA -0.622 61.441 62.300 -0.394 0.000 0.868 251 V CB 1.603 32.892 31.823 -0.890 0.000 0.982 251 V HN 0.013 nan 8.190 nan 0.000 0.443 252 D N 3.661 123.924 120.400 -0.227 0.000 2.277 252 D HA 0.123 4.770 4.640 0.012 0.000 0.208 252 D C 0.435 176.651 176.300 -0.140 0.000 0.962 252 D CA 1.398 55.311 54.000 -0.145 0.000 0.865 252 D CB 0.477 41.215 40.800 -0.103 0.000 0.939 252 D HN 0.667 nan 8.370 nan 0.000 0.510 253 M N -0.195 119.268 119.600 -0.230 0.000 2.325 253 M HA 0.195 4.682 4.480 0.012 0.000 0.285 253 M C -2.104 174.066 176.300 -0.216 0.000 1.119 253 M CA -0.545 54.661 55.300 -0.157 0.000 0.959 253 M CB 1.819 34.338 32.600 -0.135 0.000 1.737 253 M HN -0.219 nan 8.290 nan 0.000 0.486 254 W N 3.385 124.685 121.300 0.001 0.000 2.365 254 W HA 0.437 5.104 4.660 0.012 0.000 0.316 254 W C -0.152 176.422 176.519 0.092 0.000 1.164 254 W CA 0.260 57.652 57.345 0.078 0.000 1.204 254 W CB 0.761 30.276 29.460 0.091 0.000 1.213 254 W HN 0.421 nan 8.180 nan 0.000 0.539 255 D N 3.805 124.473 120.400 0.448 0.000 2.505 255 D HA 0.278 4.925 4.640 0.012 0.000 0.250 255 D C -1.303 175.239 176.300 0.404 0.000 1.164 255 D CA -0.364 53.853 54.000 0.362 0.000 0.870 255 D CB 0.920 41.998 40.800 0.463 0.000 1.160 255 D HN 0.052 nan 8.370 nan 0.000 0.549 256 I N 3.045 123.787 120.570 0.287 0.000 2.441 256 I HA 0.388 4.565 4.170 0.012 0.000 0.295 256 I C 0.893 177.077 176.117 0.112 0.000 0.994 256 I CA -0.460 60.969 61.300 0.215 0.000 1.144 256 I CB 1.303 39.391 38.000 0.147 0.000 1.314 256 I HN 0.437 nan 8.210 nan 0.000 0.445 257 T N 4.079 118.649 114.554 0.028 0.000 2.864 257 T HA 0.856 5.213 4.350 0.012 0.000 0.289 257 T C -0.333 174.265 174.700 -0.170 0.000 1.082 257 T CA -0.790 61.279 62.100 -0.053 0.000 1.009 257 T CB 2.389 71.199 68.868 -0.096 0.000 1.234 257 T HN 0.487 nan 8.240 nan 0.000 0.526 258 I N -2.290 118.147 120.570 -0.221 0.000 2.892 258 I HA 0.876 5.054 4.170 0.012 0.000 0.306 258 I C 0.307 176.271 176.117 -0.255 0.000 1.078 258 I CA -0.902 60.195 61.300 -0.338 0.000 1.032 258 I CB 1.490 39.135 38.000 -0.592 0.000 1.229 258 I HN 1.347 nan 8.210 nan 0.000 0.435 259 G N 3.144 111.796 108.800 -0.248 0.000 2.525 259 G HA2 0.059 4.027 3.960 0.012 0.000 0.685 259 G HA3 0.059 4.027 3.960 0.012 0.000 0.685 259 G C -1.487 173.348 174.900 -0.108 0.000 1.290 259 G CA -0.037 44.974 45.100 -0.147 0.000 0.915 259 G HN 1.200 nan 8.290 nan 0.000 0.548 260 D N -1.568 118.797 120.400 -0.059 0.000 2.658 260 D HA 0.635 5.282 4.640 0.012 0.000 0.243 260 D C 1.605 177.862 176.300 -0.071 0.000 1.159 260 D CA -0.218 53.727 54.000 -0.093 0.000 1.084 260 D CB 0.574 41.289 40.800 -0.141 0.000 1.227 260 D HN 0.705 nan 8.370 nan 0.000 0.636 261 I N -0.613 119.822 120.570 -0.224 0.000 2.731 261 I HA 0.075 4.252 4.170 0.012 0.000 0.260 261 I C 2.043 178.010 176.117 -0.250 0.000 1.138 261 I CA 0.627 61.678 61.300 -0.414 0.000 1.461 261 I CB -0.114 37.354 38.000 -0.886 0.000 1.128 261 I HN 0.457 nan 8.210 nan 0.000 0.438 262 A N 0.129 122.866 122.820 -0.139 0.000 1.972 262 A HA -0.134 4.194 4.320 0.012 0.000 0.219 262 A C 1.433 179.103 177.584 0.144 0.000 1.169 262 A CA 1.333 53.415 52.037 0.076 0.000 0.635 262 A CB -0.303 18.790 19.000 0.155 0.000 0.810 262 A HN 0.562 nan 8.150 nan 0.000 0.446 263 E N 0.105 120.371 120.200 0.110 0.000 3.659 263 E HA 0.063 4.420 4.350 0.012 0.000 0.217 263 E C 0.113 176.784 176.600 0.118 0.000 1.141 263 E CA -0.472 55.985 56.400 0.095 0.000 1.340 263 E CB -0.020 29.720 29.700 0.066 0.000 1.295 263 E HN 0.920 nan 8.360 nan 0.000 0.434 264 W N 0.183 121.464 121.300 -0.032 0.000 3.292 264 W HA 0.226 4.893 4.660 0.011 0.000 0.263 264 W C 0.672 177.202 176.519 0.019 0.000 1.318 264 W CA 0.170 57.506 57.345 -0.015 0.000 1.663 264 W CB -0.575 28.851 29.460 -0.056 0.000 1.114 264 W HN 0.142 nan 8.180 nan 0.000 0.706 265 G N 1.520 110.180 108.800 -0.233 0.000 2.708 265 G HA2 -0.232 3.736 3.960 0.012 0.000 0.210 265 G HA3 -0.232 3.736 3.960 0.012 0.000 0.210 265 G C 1.402 176.308 174.900 0.009 0.000 1.141 265 G CA 0.401 45.405 45.100 -0.160 0.000 0.788 265 G HN 0.148 nan 8.290 nan 0.000 0.531 266 E N 0.501 120.705 120.200 0.008 0.000 2.299 266 E HA -0.031 4.326 4.350 0.012 0.000 0.193 266 E C 1.782 178.336 176.600 -0.077 0.000 0.998 266 E CA 0.807 57.153 56.400 -0.090 0.000 0.851 266 E CB 0.153 29.778 29.700 -0.125 0.000 0.795 266 E HN 0.530 nan 8.360 nan 0.000 0.492 267 D N 0.825 121.269 120.400 0.074 0.000 2.232 267 D HA -0.016 4.632 4.640 0.012 0.000 0.220 267 D C 0.593 177.018 176.300 0.208 0.000 0.982 267 D CA 0.998 55.089 54.000 0.153 0.000 0.892 267 D CB -0.064 40.918 40.800 0.303 0.000 1.040 267 D HN -0.021 nan 8.370 nan 0.000 0.463 268 A N 0.628 123.565 122.820 0.194 0.000 3.063 268 A HA 0.557 4.884 4.320 0.012 0.000 0.263 268 A C 0.792 178.397 177.584 0.035 0.000 1.736 268 A CA 0.031 52.131 52.037 0.104 0.000 1.408 268 A CB -1.041 17.955 19.000 -0.007 0.000 1.108 268 A HN 0.310 nan 8.150 nan 0.000 0.621 269 G N 2.303 111.134 108.800 0.051 0.000 2.299 269 G HA2 0.419 4.386 3.960 0.012 0.000 0.256 269 G HA3 0.419 4.386 3.960 0.012 0.000 0.256 269 G C -2.640 172.317 174.900 0.094 0.000 1.259 269 G CA -0.753 44.351 45.100 0.006 0.000 0.943 269 G HN 0.409 nan 8.290 nan 0.000 0.479 270 P HA 0.069 nan 4.420 nan 0.000 0.268 270 P C 1.209 178.547 177.300 0.063 0.000 1.204 270 P CA -0.175 63.001 63.100 0.127 0.000 0.768 270 P CB 1.277 33.082 31.700 0.174 0.000 0.842 271 S N 3.865 119.598 115.700 0.055 0.000 2.400 271 S HA -0.270 4.208 4.470 0.012 0.000 0.232 271 S C 1.898 176.406 174.600 -0.154 0.000 1.025 271 S CA 0.929 59.130 58.200 0.001 0.000 0.993 271 S CB -0.861 62.371 63.200 0.055 0.000 0.808 271 S HN 0.420 nan 8.310 nan 0.000 0.478 272 R N 0.414 120.756 120.500 -0.264 0.000 2.165 272 R HA -0.188 4.160 4.340 0.012 0.000 0.254 272 R C 1.331 177.111 176.300 -0.868 0.000 1.153 272 R CA 2.337 58.036 56.100 -0.667 0.000 0.971 272 R CB -0.358 29.387 30.300 -0.926 0.000 0.878 272 R HN 0.633 nan 8.270 nan 0.000 0.449 273 F N -3.012 116.751 119.950 -0.312 0.000 2.680 273 F HA 0.251 4.787 4.527 0.014 0.000 0.290 273 F C -0.114 175.218 175.800 -0.779 0.000 1.114 273 F CA -0.604 57.021 58.000 -0.625 0.000 1.333 273 F CB 0.530 38.981 39.000 -0.916 0.000 1.091 273 F HN -0.150 nan 8.300 nan 0.000 0.606 274 Y N 0.796 121.089 120.300 -0.012 0.000 2.442 274 Y HA 0.430 4.987 4.550 0.011 0.000 0.344 274 Y C -0.215 175.647 175.900 -0.062 0.000 0.976 274 Y CA -1.829 56.208 58.100 -0.105 0.000 1.040 274 Y CB 1.077 39.229 38.460 -0.513 0.000 1.228 274 Y HN -0.156 nan 8.280 nan 0.000 0.451 275 Q N 1.142 121.058 119.800 0.193 0.000 2.256 275 Q HA 0.216 4.564 4.340 0.012 0.000 0.232 275 Q C -0.364 175.765 176.000 0.214 0.000 0.965 275 Q CA -1.037 54.868 55.803 0.171 0.000 0.908 275 Q CB 1.007 29.844 28.738 0.164 0.000 1.209 275 Q HN 0.632 nan 8.270 nan 0.000 0.489 276 Q N -0.079 119.820 119.800 0.166 0.000 2.368 276 Q HA -0.059 4.288 4.340 0.012 0.000 0.331 276 Q C 0.506 176.565 176.000 0.099 0.000 1.086 276 Q CA 1.361 57.221 55.803 0.096 0.000 1.031 276 Q CB -0.150 28.668 28.738 0.133 0.000 1.125 276 Q HN 0.892 nan 8.270 nan 0.000 0.389 277 G N 2.904 111.645 108.800 -0.098 0.000 2.176 277 G HA2 -0.368 3.599 3.960 0.012 0.000 0.253 277 G HA3 -0.368 3.599 3.960 0.012 0.000 0.253 277 G C 0.214 175.173 174.900 0.099 0.000 0.979 277 G CA 0.799 45.935 45.100 0.060 0.000 0.641 277 G HN 1.121 nan 8.290 nan 0.000 0.530 278 H N -0.578 118.530 119.070 0.064 0.000 2.460 278 H HA -0.022 4.541 4.556 0.012 0.000 0.297 278 H C 2.429 177.858 175.328 0.169 0.000 1.103 278 H CA 2.315 58.440 56.048 0.129 0.000 1.292 278 H CB -0.497 29.334 29.762 0.114 0.000 1.376 278 H HN 0.561 nan 8.280 nan 0.000 0.531 279 T N -1.723 112.583 114.554 -0.413 0.000 3.067 279 T HA 0.064 4.421 4.350 0.012 0.000 0.261 279 T C 1.922 176.710 174.700 0.146 0.000 1.110 279 T CA 0.545 62.568 62.100 -0.129 0.000 1.113 279 T CB -0.438 68.250 68.868 -0.299 0.000 0.917 279 T HN 0.400 nan 8.240 nan 0.000 0.499 280 I N 2.229 122.860 120.570 0.102 0.000 2.181 280 I HA -0.164 4.013 4.170 0.012 0.000 0.247 280 I C -0.608 175.469 176.117 -0.067 0.000 1.081 280 I CA 1.587 62.920 61.300 0.056 0.000 1.340 280 I CB -1.162 36.888 38.000 0.082 0.000 1.036 280 I HN 0.253 nan 8.210 nan 0.000 0.417 281 P HA -0.167 nan 4.420 nan 0.000 0.218 281 P C 1.316 178.401 177.300 -0.359 0.000 1.149 281 P CA 1.481 64.363 63.100 -0.363 0.000 0.817 281 P CB -0.103 31.208 31.700 -0.649 0.000 0.785 282 W N -1.522 119.709 121.300 -0.115 0.000 2.525 282 W HA 0.044 4.710 4.660 0.010 0.000 0.288 282 W C 1.963 178.410 176.519 -0.120 0.000 1.200 282 W CA 0.282 57.557 57.345 -0.116 0.000 1.349 282 W CB -0.996 28.394 29.460 -0.117 0.000 1.102 282 W HN -0.269 nan 8.180 nan 0.000 0.558 283 V N 2.104 122.101 119.914 0.139 0.000 2.343 283 V HA -0.329 3.799 4.120 0.012 0.000 0.247 283 V C 2.424 178.521 176.094 0.005 0.000 1.051 283 V CA 2.568 64.907 62.300 0.066 0.000 1.036 283 V CB -0.867 31.011 31.823 0.092 0.000 0.654 283 V HN 0.205 nan 8.190 nan 0.000 0.451 284 K N 0.538 120.896 120.400 -0.071 0.000 2.360 284 K HA -0.097 4.230 4.320 0.012 0.000 0.201 284 K C 1.868 178.413 176.600 -0.092 0.000 1.046 284 K CA 1.451 57.664 56.287 -0.124 0.000 0.945 284 K CB -0.478 31.744 32.500 -0.464 0.000 0.750 284 K HN 0.418 nan 8.250 nan 0.000 0.464 285 L N 1.171 122.339 121.223 -0.091 0.000 2.265 285 L HA -0.133 4.214 4.340 0.012 0.000 0.215 285 L C 2.280 179.105 176.870 -0.075 0.000 1.117 285 L CA 0.423 55.217 54.840 -0.078 0.000 0.782 285 L CB -0.486 41.533 42.059 -0.066 0.000 0.914 285 L HN 0.009 nan 8.230 nan 0.000 0.441 286 V N -0.345 119.520 119.914 -0.083 0.000 2.307 286 V HA -0.210 3.917 4.120 0.012 0.000 0.245 286 V C 2.462 178.477 176.094 -0.132 0.000 1.045 286 V CA 1.461 63.669 62.300 -0.153 0.000 1.024 286 V CB -0.494 31.221 31.823 -0.179 0.000 0.651 286 V HN 0.388 nan 8.190 nan 0.000 0.449 287 K N 0.108 120.476 120.400 -0.052 0.000 2.360 287 K HA -0.217 4.110 4.320 0.012 0.000 0.201 287 K C 2.032 178.622 176.600 -0.016 0.000 1.046 287 K CA 1.197 57.476 56.287 -0.014 0.000 0.940 287 K CB -0.303 32.222 32.500 0.042 0.000 0.748 287 K HN 0.565 nan 8.250 nan 0.000 0.465 288 Q N 0.212 119.995 119.800 -0.028 0.000 2.364 288 Q HA -0.089 4.258 4.340 0.012 0.000 0.207 288 Q C 1.771 177.746 176.000 -0.041 0.000 0.970 288 Q CA 1.177 56.965 55.803 -0.026 0.000 0.888 288 Q CB 0.264 28.982 28.738 -0.034 0.000 0.951 288 Q HN 0.299 nan 8.270 nan 0.000 0.469 289 V N -5.577 114.295 119.914 -0.069 0.000 3.426 289 V HA 0.258 4.385 4.120 0.012 0.000 0.271 289 V C 0.417 176.462 176.094 -0.080 0.000 1.530 289 V CA -0.214 62.041 62.300 -0.075 0.000 1.021 289 V CB 1.057 32.825 31.823 -0.091 0.000 0.824 289 V HN 0.021 nan 8.190 nan 0.000 0.432 290 S N 1.131 116.773 115.700 -0.097 0.000 2.554 290 S HA 0.423 4.900 4.470 0.012 0.000 0.278 290 S C 0.642 175.250 174.600 0.013 0.000 1.242 290 S CA -0.573 57.594 58.200 -0.055 0.000 1.051 290 S CB 1.301 64.422 63.200 -0.132 0.000 0.986 290 S HN 0.414 nan 8.310 nan 0.000 0.502 291 K N 2.226 122.653 120.400 0.046 0.000 2.404 291 K HA 0.185 4.512 4.320 0.012 0.000 0.194 291 K C -0.064 176.576 176.600 0.066 0.000 1.023 291 K CA 0.056 56.369 56.287 0.044 0.000 1.094 291 K CB 0.129 32.646 32.500 0.028 0.000 0.841 291 K HN 0.405 nan 8.250 nan 0.000 0.523 292 K N 1.199 121.674 120.400 0.125 0.000 2.185 292 K HA 0.403 4.730 4.320 0.012 0.000 0.240 292 K C -2.659 174.026 176.600 0.141 0.000 0.983 292 K CA -2.586 53.782 56.287 0.136 0.000 0.873 292 K CB 0.512 33.119 32.500 0.179 0.000 1.118 292 K HN -0.231 nan 8.250 nan 0.000 0.441 293 P HA 0.101 nan 4.420 nan 0.000 0.268 293 P C -0.729 176.645 177.300 0.123 0.000 1.205 293 P CA -0.195 62.946 63.100 0.069 0.000 0.771 293 P CB 0.518 32.232 31.700 0.023 0.000 0.858 294 V N 3.667 123.641 119.914 0.100 0.000 2.709 294 V HA 0.482 4.609 4.120 0.012 0.000 0.308 294 V C -0.087 176.052 176.094 0.076 0.000 1.062 294 V CA -0.648 61.737 62.300 0.142 0.000 0.901 294 V CB 1.705 33.606 31.823 0.131 0.000 1.003 294 V HN 0.366 nan 8.190 nan 0.000 0.425 295 L N 2.270 123.541 121.223 0.081 0.000 2.333 295 L HA 1.161 5.508 4.340 0.012 0.000 0.263 295 L C -0.037 176.912 176.870 0.132 0.000 1.014 295 L CA -0.550 54.330 54.840 0.066 0.000 0.820 295 L CB 2.204 44.257 42.059 -0.009 0.000 1.352 295 L HN 0.709 nan 8.230 nan 0.000 0.421 296 G N 0.819 109.714 108.800 0.159 0.000 2.608 296 G HA2 0.563 4.530 3.960 0.012 0.000 0.285 296 G HA3 0.563 4.530 3.960 0.012 0.000 0.285 296 G C -0.643 174.418 174.900 0.268 0.000 1.407 296 G CA -0.234 44.976 45.100 0.184 0.000 1.276 296 G HN 1.006 nan 8.290 nan 0.000 0.587 297 V N 0.752 120.809 119.914 0.237 0.000 3.178 297 V HA 0.737 4.864 4.120 0.012 0.000 0.306 297 V C 1.014 177.170 176.094 0.104 0.000 1.107 297 V CA 0.588 63.040 62.300 0.254 0.000 1.195 297 V CB 1.451 33.384 31.823 0.183 0.000 0.993 297 V HN 1.649 nan 8.190 nan 0.000 0.493 298 G N 2.004 110.720 108.800 -0.139 0.000 5.515 298 G HA2 0.297 4.265 3.960 0.012 0.000 0.198 298 G HA3 0.297 4.265 3.960 0.012 0.000 0.198 298 G C 0.208 174.770 174.900 -0.564 0.000 0.858 298 G CA -0.176 44.598 45.100 -0.543 0.000 0.634 298 G HN 1.024 nan 8.290 nan 0.000 0.290 299 R N -0.499 119.904 120.500 -0.161 0.000 3.322 299 R HA -0.219 4.128 4.340 0.012 0.000 0.253 299 R C -0.725 175.541 176.300 -0.055 0.000 0.987 299 R CA 0.277 56.358 56.100 -0.031 0.000 0.666 299 R CB -1.633 28.707 30.300 0.065 0.000 1.072 299 R HN 0.438 nan 8.270 nan 0.000 0.447 300 Y N -0.345 120.071 120.300 0.194 0.000 2.531 300 Y HA 0.067 4.624 4.550 0.012 0.000 0.347 300 Y C 1.808 177.819 175.900 0.184 0.000 1.024 300 Y CA 0.603 58.814 58.100 0.185 0.000 1.306 300 Y CB 1.116 39.689 38.460 0.189 0.000 1.149 300 Y HN 0.236 nan 8.280 nan 0.000 0.527 301 T N -2.869 111.855 114.554 0.283 0.000 2.958 301 T HA 0.085 4.442 4.350 0.012 0.000 0.256 301 T C -0.036 174.756 174.700 0.152 0.000 0.983 301 T CA -0.224 61.995 62.100 0.198 0.000 0.924 301 T CB 0.274 69.227 68.868 0.142 0.000 1.136 301 T HN 0.387 nan 8.240 nan 0.000 0.506 302 D N 3.102 123.602 120.400 0.167 0.000 2.274 302 D HA 0.315 4.962 4.640 0.012 0.000 0.239 302 D C -1.555 174.789 176.300 0.074 0.000 1.104 302 D CA -2.478 51.583 54.000 0.102 0.000 0.840 302 D CB 2.365 43.227 40.800 0.104 0.000 1.100 302 D HN -0.037 nan 8.370 nan 0.000 0.477 303 P HA -0.124 nan 4.420 nan 0.000 0.220 303 P C 0.889 178.109 177.300 -0.132 0.000 1.148 303 P CA 0.768 63.769 63.100 -0.164 0.000 0.803 303 P CB 0.634 32.019 31.700 -0.526 0.000 0.782 304 E N 0.458 120.644 120.200 -0.024 0.000 2.110 304 E HA -0.188 4.170 4.350 0.012 0.000 0.193 304 E C 1.973 178.611 176.600 0.064 0.000 0.988 304 E CA 1.233 57.676 56.400 0.073 0.000 0.804 304 E CB -0.356 29.389 29.700 0.073 0.000 0.745 304 E HN 0.186 nan 8.360 nan 0.000 0.458 305 K N 0.635 121.085 120.400 0.084 0.000 2.155 305 K HA 0.032 4.359 4.320 0.012 0.000 0.203 305 K C 2.086 178.704 176.600 0.029 0.000 1.052 305 K CA 0.818 57.176 56.287 0.119 0.000 0.948 305 K CB -0.162 32.485 32.500 0.244 0.000 0.728 305 K HN 0.031 nan 8.250 nan 0.000 0.448 306 M N 0.353 119.946 119.600 -0.012 0.000 2.067 306 M HA -0.120 4.367 4.480 0.012 0.000 0.260 306 M C 2.071 178.299 176.300 -0.119 0.000 1.069 306 M CA 1.967 57.194 55.300 -0.122 0.000 1.117 306 M CB -0.571 31.998 32.600 -0.050 0.000 1.334 306 M HN 0.223 nan 8.290 nan 0.000 0.407 307 I N -1.704 118.833 120.570 -0.056 0.000 2.361 307 I HA -0.198 3.979 4.170 0.012 0.000 0.251 307 I C 2.174 178.258 176.117 -0.056 0.000 1.133 307 I CA 1.561 62.837 61.300 -0.040 0.000 1.413 307 I CB -0.775 37.255 38.000 0.051 0.000 1.073 307 I HN 0.381 nan 8.210 nan 0.000 0.424 308 E N 2.479 122.657 120.200 -0.036 0.000 2.058 308 E HA -0.259 4.099 4.350 0.012 0.000 0.194 308 E C 2.330 178.858 176.600 -0.121 0.000 0.997 308 E CA 2.457 58.826 56.400 -0.051 0.000 0.801 308 E CB -0.304 29.403 29.700 0.012 0.000 0.746 308 E HN 0.833 nan 8.360 nan 0.000 0.450 309 I N -1.806 118.705 120.570 -0.098 0.000 2.546 309 I HA -0.107 4.070 4.170 0.012 0.000 0.255 309 I C 2.034 178.060 176.117 -0.152 0.000 1.163 309 I CA 0.564 61.811 61.300 -0.089 0.000 1.457 309 I CB -0.111 37.875 38.000 -0.023 0.000 1.092 309 I HN -0.064 nan 8.210 nan 0.000 0.434 310 V N 2.247 122.073 119.914 -0.146 0.000 2.407 310 V HA -0.185 3.942 4.120 0.012 0.000 0.245 310 V C 2.879 178.889 176.094 -0.140 0.000 1.041 310 V CA 2.405 64.626 62.300 -0.130 0.000 1.040 310 V CB -1.069 30.676 31.823 -0.129 0.000 0.671 310 V HN 0.669 nan 8.190 nan 0.000 0.455 311 T N -1.514 112.953 114.554 -0.145 0.000 2.857 311 T HA -0.141 4.217 4.350 0.012 0.000 0.266 311 T C 1.725 176.314 174.700 -0.184 0.000 1.048 311 T CA 0.920 62.943 62.100 -0.129 0.000 1.139 311 T CB -0.306 68.505 68.868 -0.095 0.000 0.874 311 T HN 0.400 nan 8.240 nan 0.000 0.455 312 K N 1.161 121.374 120.400 -0.313 0.000 2.439 312 K HA 0.217 4.544 4.320 0.012 0.000 0.197 312 K C 1.513 177.836 176.600 -0.462 0.000 1.041 312 K CA 0.435 56.428 56.287 -0.490 0.000 0.970 312 K CB -0.316 31.624 32.500 -0.932 0.000 0.773 312 K HN 0.574 nan 8.250 nan 0.000 0.479 313 G N 0.890 109.516 108.800 -0.291 0.000 2.147 313 G HA2 -0.249 3.718 3.960 0.012 0.000 0.244 313 G HA3 -0.249 3.718 3.960 0.012 0.000 0.244 313 G C 0.268 175.199 174.900 0.053 0.000 1.005 313 G CA 0.091 45.127 45.100 -0.106 0.000 0.713 313 G HN 0.235 nan 8.290 nan 0.000 0.515 314 Y N -0.430 119.857 120.300 -0.021 0.000 2.490 314 Y HA 0.590 5.148 4.550 0.013 0.000 0.285 314 Y C 1.645 177.537 175.900 -0.013 0.000 1.117 314 Y CA 0.174 58.266 58.100 -0.014 0.000 1.262 314 Y CB 0.041 38.498 38.460 -0.004 0.000 1.043 314 Y HN 0.958 nan 8.280 nan 0.000 0.553 315 A N -0.869 122.017 122.820 0.110 0.000 2.612 315 A HA 0.513 4.840 4.320 0.012 0.000 0.293 315 A C -0.262 177.318 177.584 -0.007 0.000 1.075 315 A CA -0.497 51.570 52.037 0.050 0.000 0.680 315 A CB 0.644 19.663 19.000 0.031 0.000 1.279 315 A HN 0.056 nan 8.150 nan 0.000 0.411 316 D N -0.134 120.258 120.400 -0.012 0.000 2.380 316 D HA 0.225 4.872 4.640 0.012 0.000 0.212 316 D C 0.047 176.305 176.300 -0.070 0.000 1.021 316 D CA 1.134 55.111 54.000 -0.039 0.000 0.884 316 D CB 0.645 41.434 40.800 -0.017 0.000 1.001 316 D HN 0.484 nan 8.370 nan 0.000 0.506 317 I N 1.512 122.047 120.570 -0.058 0.000 2.689 317 I HA 0.181 4.358 4.170 0.012 0.000 0.299 317 I C -0.590 175.505 176.117 -0.037 0.000 1.059 317 I CA -0.874 60.389 61.300 -0.062 0.000 1.055 317 I CB 3.003 40.967 38.000 -0.059 0.000 1.243 317 I HN -0.275 nan 8.210 nan 0.000 0.425 318 I N 4.342 124.904 120.570 -0.013 0.000 2.281 318 I HA 0.274 4.451 4.170 0.012 0.000 0.293 318 I C 0.795 177.087 176.117 0.293 0.000 1.085 318 I CA -0.046 61.297 61.300 0.073 0.000 1.257 318 I CB -0.032 38.014 38.000 0.077 0.000 1.430 318 I HN 0.590 nan 8.210 nan 0.000 0.489 319 G N 5.481 114.456 108.800 0.292 0.000 2.415 319 G HA2 0.455 4.422 3.960 0.012 0.000 0.269 319 G HA3 0.455 4.422 3.960 0.012 0.000 0.269 319 G C -0.728 174.444 174.900 0.454 0.000 1.209 319 G CA -0.081 45.262 45.100 0.405 0.000 0.835 319 G HN 0.667 nan 8.290 nan 0.000 0.534 320 C N 0.678 120.247 119.300 0.449 0.000 2.783 320 C HA 0.784 5.251 4.460 0.012 0.000 0.312 320 C C 1.002 176.074 174.990 0.136 0.000 1.182 320 C CA 0.202 59.417 59.018 0.329 0.000 1.432 320 C CB 1.399 29.422 27.740 0.471 0.000 1.933 320 C HN 1.025 nan 8.230 nan 0.000 0.473 321 A N 2.028 124.876 122.820 0.047 0.000 1.976 321 A HA 0.284 4.612 4.320 0.012 0.000 0.199 321 A C 1.896 179.318 177.584 -0.271 0.000 2.152 321 A CA -0.076 51.882 52.037 -0.132 0.000 1.086 321 A CB -0.417 18.521 19.000 -0.105 0.000 1.181 321 A HN 0.794 nan 8.150 nan 0.000 0.642 322 R N 0.453 120.857 120.500 -0.159 0.000 2.096 322 R HA -0.126 4.221 4.340 0.012 0.000 0.240 322 R C -0.861 175.418 176.300 -0.035 0.000 1.139 322 R CA 2.208 58.243 56.100 -0.108 0.000 0.952 322 R CB -1.584 28.694 30.300 -0.036 0.000 0.854 322 R HN 0.373 nan 8.270 nan 0.000 0.436 323 P HA -0.195 nan 4.420 nan 0.000 0.216 323 P C 1.285 178.660 177.300 0.125 0.000 1.150 323 P CA 1.881 65.059 63.100 0.131 0.000 0.843 323 P CB -0.012 31.836 31.700 0.247 0.000 0.787 324 S N -1.678 113.997 115.700 -0.043 0.000 2.453 324 S HA -0.055 4.422 4.470 0.012 0.000 0.231 324 S C 1.877 176.390 174.600 -0.145 0.000 1.005 324 S CA 0.707 58.735 58.200 -0.287 0.000 0.949 324 S CB -1.327 61.242 63.200 -1.051 0.000 0.774 324 S HN 0.057 nan 8.310 nan 0.000 0.510 325 I N 1.825 122.346 120.570 -0.083 0.000 2.277 325 I HA 0.021 4.199 4.170 0.012 0.000 0.243 325 I C 3.066 179.215 176.117 0.054 0.000 1.094 325 I CA 0.936 62.258 61.300 0.037 0.000 1.393 325 I CB -0.598 37.392 38.000 -0.016 0.000 1.078 325 I HN 0.411 nan 8.210 nan 0.000 0.417 326 A N -0.683 122.153 122.820 0.026 0.000 1.933 326 A HA -0.189 4.139 4.320 0.012 0.000 0.218 326 A C 1.022 178.617 177.584 0.019 0.000 1.175 326 A CA 1.627 53.671 52.037 0.012 0.000 0.628 326 A CB -0.142 18.862 19.000 0.006 0.000 0.814 326 A HN 0.385 nan 8.150 nan 0.000 0.444 327 D N -2.527 117.923 120.400 0.083 0.000 2.330 327 D HA 0.329 4.976 4.640 0.012 0.000 0.249 327 D C -2.430 174.028 176.300 0.263 0.000 1.306 327 D CA -1.631 52.454 54.000 0.142 0.000 0.956 327 D CB 1.272 42.151 40.800 0.132 0.000 1.261 327 D HN -0.101 nan 8.370 nan 0.000 0.544 328 P HA -0.058 nan 4.420 nan 0.000 0.220 328 P C 0.752 178.361 177.300 0.515 0.000 1.144 328 P CA 0.831 64.113 63.100 0.303 0.000 0.800 328 P CB 0.052 31.857 31.700 0.176 0.000 0.772 329 F N -1.546 118.513 119.950 0.182 0.000 2.639 329 F HA 0.136 4.670 4.527 0.012 0.000 0.300 329 F C 1.808 177.612 175.800 0.007 0.000 1.109 329 F CA -0.382 57.680 58.000 0.103 0.000 1.335 329 F CB -0.523 38.526 39.000 0.081 0.000 1.014 329 F HN -0.175 nan 8.300 nan 0.000 0.537 330 L N 2.253 123.553 121.223 0.129 0.000 2.013 330 L HA -0.102 4.245 4.340 0.012 0.000 0.212 330 L C -0.818 175.816 176.870 -0.392 0.000 1.073 330 L CA 2.579 57.373 54.840 -0.077 0.000 0.753 330 L CB -1.986 40.069 42.059 -0.007 0.000 0.890 330 L HN 0.010 nan 8.230 nan 0.000 0.432 331 P HA -0.194 nan 4.420 nan 0.000 0.215 331 P C 1.722 178.909 177.300 -0.188 0.000 1.157 331 P CA 1.399 63.982 63.100 -0.862 0.000 0.863 331 P CB -0.149 30.909 31.700 -1.070 0.000 0.787 332 Q N 0.296 119.997 119.800 -0.165 0.000 2.135 332 Q HA -0.226 4.121 4.340 0.012 0.000 0.204 332 Q C 1.887 177.876 176.000 -0.017 0.000 0.981 332 Q CA 1.778 57.551 55.803 -0.050 0.000 0.856 332 Q CB -0.242 28.483 28.738 -0.023 0.000 0.902 332 Q HN 0.189 nan 8.270 nan 0.000 0.425 333 K N -0.666 119.730 120.400 -0.006 0.000 2.057 333 K HA -0.085 4.242 4.320 0.012 0.000 0.206 333 K C 2.051 178.568 176.600 -0.139 0.000 1.050 333 K CA 1.307 57.575 56.287 -0.032 0.000 0.935 333 K CB 0.079 32.594 32.500 0.024 0.000 0.715 333 K HN 0.062 nan 8.250 nan 0.000 0.439 334 V N 1.750 121.630 119.914 -0.058 0.000 2.343 334 V HA -0.246 3.881 4.120 0.012 0.000 0.247 334 V C 2.296 178.421 176.094 0.052 0.000 1.051 334 V CA 1.789 64.121 62.300 0.055 0.000 1.036 334 V CB -0.411 31.590 31.823 0.297 0.000 0.654 334 V HN 0.388 nan 8.190 nan 0.000 0.451 335 E N 0.053 120.260 120.200 0.010 0.000 2.085 335 E HA -0.277 4.080 4.350 0.012 0.000 0.194 335 E C 2.070 178.494 176.600 -0.294 0.000 0.994 335 E CA 1.499 57.620 56.400 -0.464 0.000 0.801 335 E CB -0.025 29.335 29.700 -0.567 0.000 0.743 335 E HN 0.696 nan 8.360 nan 0.000 0.453 336 Q N -1.154 118.528 119.800 -0.197 0.000 2.360 336 Q HA 0.119 4.466 4.340 0.012 0.000 0.202 336 Q C 0.873 176.753 176.000 -0.199 0.000 0.915 336 Q CA 0.356 56.064 55.803 -0.159 0.000 0.943 336 Q CB 0.862 29.542 28.738 -0.097 0.000 1.064 336 Q HN 0.441 nan 8.270 nan 0.000 0.511 337 G N 2.146 110.738 108.800 -0.346 0.000 2.203 337 G HA2 -0.338 3.629 3.960 0.012 0.000 0.263 337 G HA3 -0.338 3.629 3.960 0.012 0.000 0.263 337 G C 0.142 174.663 174.900 -0.632 0.000 1.012 337 G CA 0.073 44.801 45.100 -0.619 0.000 0.749 337 G HN 0.318 nan 8.290 nan 0.000 0.512 338 R N -0.165 120.060 120.500 -0.459 0.000 4.518 338 R HA 0.347 4.694 4.340 0.012 0.000 0.243 338 R C 1.064 177.274 176.300 -0.150 0.000 1.720 338 R CA -0.394 55.580 56.100 -0.210 0.000 1.526 338 R CB -0.245 30.006 30.300 -0.082 0.000 1.425 338 R HN 0.574 nan 8.270 nan 0.000 0.787 339 Y N 0.701 121.049 120.300 0.079 0.000 2.274 339 Y HA -0.250 4.307 4.550 0.012 0.000 0.290 339 Y C 2.131 178.073 175.900 0.071 0.000 1.145 339 Y CA 1.152 59.299 58.100 0.079 0.000 1.203 339 Y CB 0.047 38.560 38.460 0.089 0.000 0.984 339 Y HN 0.398 nan 8.280 nan 0.000 0.533 340 D N -1.016 119.504 120.400 0.201 0.000 2.363 340 D HA -0.121 4.526 4.640 0.012 0.000 0.220 340 D C 0.755 177.130 176.300 0.124 0.000 0.994 340 D CA 0.788 54.870 54.000 0.137 0.000 0.890 340 D CB -0.406 40.448 40.800 0.090 0.000 0.906 340 D HN 0.292 nan 8.370 nan 0.000 0.530 341 D N 0.278 120.754 120.400 0.126 0.000 2.349 341 D HA 0.118 4.765 4.640 0.012 0.000 0.215 341 D C 0.659 177.115 176.300 0.260 0.000 1.016 341 D CA -0.106 53.996 54.000 0.171 0.000 0.870 341 D CB 0.391 41.260 40.800 0.115 0.000 0.917 341 D HN 0.340 nan 8.370 nan 0.000 0.524 342 I N 1.383 122.073 120.570 0.201 0.000 2.598 342 I HA -0.013 4.164 4.170 0.012 0.000 0.284 342 I C 1.013 177.206 176.117 0.127 0.000 1.140 342 I CA 0.051 61.441 61.300 0.150 0.000 1.420 342 I CB 0.560 38.634 38.000 0.122 0.000 1.387 342 I HN -0.371 nan 8.210 nan 0.000 0.553 343 R N 6.382 126.861 120.500 -0.034 0.000 2.235 343 R HA 0.388 4.736 4.340 0.012 0.000 0.338 343 R C -1.164 175.047 176.300 -0.149 0.000 1.087 343 R CA -0.501 55.381 56.100 -0.362 0.000 0.948 343 R CB 0.616 30.535 30.300 -0.636 0.000 1.099 343 R HN 0.444 nan 8.270 nan 0.000 0.483 344 V N 5.354 125.225 119.914 -0.072 0.000 2.461 344 V HA 0.029 4.156 4.120 0.012 0.000 0.275 344 V C 0.730 176.887 176.094 0.105 0.000 1.047 344 V CA -0.841 61.471 62.300 0.019 0.000 0.955 344 V CB 0.991 32.767 31.823 -0.078 0.000 0.988 344 V HN 0.880 nan 8.190 nan 0.000 0.471 345 C N 6.947 126.312 119.300 0.108 0.000 2.596 345 C HA 0.138 4.605 4.460 0.012 0.000 0.414 345 C C 1.806 176.891 174.990 0.159 0.000 1.396 345 C CA 0.009 59.085 59.018 0.097 0.000 1.698 345 C CB -1.317 26.470 27.740 0.078 0.000 2.572 345 C HN 0.932 nan 8.230 nan 0.000 0.604 346 I N 3.750 124.352 120.570 0.054 0.000 3.793 346 I HA 0.318 4.495 4.170 0.012 0.000 0.315 346 I C 1.468 177.548 176.117 -0.060 0.000 1.275 346 I CA 0.575 61.858 61.300 -0.030 0.000 1.214 346 I CB -0.861 37.016 38.000 -0.204 0.000 1.018 346 I HN 0.946 nan 8.210 nan 0.000 0.439 347 G N 2.309 111.102 108.800 -0.013 0.000 2.341 347 G HA2 -0.351 3.616 3.960 0.012 0.000 0.292 347 G HA3 -0.351 3.616 3.960 0.012 0.000 0.292 347 G C 0.840 175.755 174.900 0.026 0.000 1.021 347 G CA 0.528 45.640 45.100 0.020 0.000 0.905 347 G HN 0.848 nan 8.290 nan 0.000 0.508 348 C N -2.292 116.926 119.300 -0.137 0.000 2.495 348 C HA 0.256 4.723 4.460 0.012 0.000 0.275 348 C C 1.631 176.655 174.990 0.057 0.000 1.392 348 C CA 0.243 59.176 59.018 -0.143 0.000 1.766 348 C CB -0.564 26.775 27.740 -0.670 0.000 1.933 348 C HN 0.765 nan 8.230 nan 0.000 0.519 349 N N 0.097 118.807 118.700 0.017 0.000 2.741 349 N HA -0.144 4.604 4.740 0.012 0.000 0.251 349 N C 0.604 176.160 175.510 0.077 0.000 1.112 349 N CA 0.985 54.056 53.050 0.034 0.000 0.750 349 N CB -1.818 36.681 38.487 0.022 0.000 1.119 349 N HN 0.540 nan 8.380 nan 0.000 0.561 350 V N -0.206 119.755 119.914 0.078 0.000 2.490 350 V HA -0.320 3.807 4.120 0.012 0.000 0.250 350 V C 2.581 178.730 176.094 0.092 0.000 1.061 350 V CA 2.004 64.378 62.300 0.123 0.000 1.064 350 V CB -0.804 31.079 31.823 0.100 0.000 0.670 350 V HN 0.784 nan 8.190 nan 0.000 0.461 351 C N 0.079 119.412 119.300 0.055 0.000 2.413 351 C HA -0.186 4.281 4.460 0.012 0.000 0.277 351 C C 2.427 177.477 174.990 0.101 0.000 1.228 351 C CA 0.871 59.923 59.018 0.056 0.000 1.731 351 C CB -1.510 26.241 27.740 0.017 0.000 2.042 351 C HN 0.504 nan 8.230 nan 0.000 0.468 352 I N 2.968 123.598 120.570 0.101 0.000 2.286 352 I HA -0.192 3.985 4.170 0.012 0.000 0.248 352 I C 3.008 179.264 176.117 0.232 0.000 1.115 352 I CA 1.992 63.403 61.300 0.186 0.000 1.392 352 I CB -0.466 37.569 38.000 0.057 0.000 1.065 352 I HN 0.635 nan 8.210 nan 0.000 0.418 353 S N 1.259 117.034 115.700 0.126 0.000 2.365 353 S HA -0.241 4.236 4.470 0.012 0.000 0.225 353 S C 2.230 176.806 174.600 -0.041 0.000 1.039 353 S CA 0.841 59.066 58.200 0.041 0.000 1.033 353 S CB -0.407 62.764 63.200 -0.048 0.000 0.887 353 S HN 0.284 nan 8.310 nan 0.000 0.447 354 R N 0.448 120.966 120.500 0.029 0.000 2.112 354 R HA -0.142 4.205 4.340 0.012 0.000 0.242 354 R C 1.868 178.189 176.300 0.034 0.000 1.137 354 R CA 1.762 57.866 56.100 0.006 0.000 0.944 354 R CB -1.627 28.702 30.300 0.048 0.000 0.857 354 R HN 0.755 nan 8.270 nan 0.000 0.435 355 W N 2.480 123.766 121.300 -0.023 0.000 2.335 355 W HA -0.162 4.504 4.660 0.011 0.000 0.311 355 W C 1.971 178.481 176.519 -0.014 0.000 1.213 355 W CA 1.375 58.714 57.345 -0.009 0.000 1.274 355 W CB -0.140 29.343 29.460 0.038 0.000 1.148 355 W HN 0.064 nan 8.180 nan 0.000 0.498 356 E N 0.425 120.681 120.200 0.094 0.000 2.118 356 E HA -0.238 4.119 4.350 0.012 0.000 0.195 356 E C 2.154 178.602 176.600 -0.255 0.000 0.992 356 E CA 1.889 58.261 56.400 -0.046 0.000 0.804 356 E CB -0.745 29.178 29.700 0.371 0.000 0.741 356 E HN 0.469 nan 8.360 nan 0.000 0.458 357 I N -0.103 120.209 120.570 -0.430 0.000 2.394 357 I HA -0.139 4.038 4.170 0.012 0.000 0.251 357 I C 0.877 176.831 176.117 -0.272 0.000 1.136 357 I CA 0.916 61.865 61.300 -0.584 0.000 1.425 357 I CB -0.052 37.554 38.000 -0.656 0.000 1.079 357 I HN 0.139 nan 8.210 nan 0.000 0.425 358 G N 0.185 108.760 108.800 -0.376 0.000 2.860 358 G HA2 0.168 4.135 3.960 0.012 0.000 0.547 358 G HA3 0.168 4.135 3.960 0.012 0.000 0.547 358 G C 0.413 175.187 174.900 -0.210 0.000 1.103 358 G CA -0.290 44.527 45.100 -0.472 0.000 1.126 358 G HN 0.720 nan 8.290 nan 0.000 0.490 359 G N 1.826 110.505 108.800 -0.202 0.000 2.561 359 G HA2 -0.029 3.938 3.960 0.012 0.000 0.203 359 G HA3 -0.029 3.938 3.960 0.012 0.000 0.203 359 G C -0.962 173.910 174.900 -0.048 0.000 1.101 359 G CA 0.607 45.652 45.100 -0.091 0.000 0.711 359 G HN 1.363 nan 8.290 nan 0.000 0.511 360 P HA 0.447 nan 4.420 nan 0.000 0.272 360 P C -2.477 174.835 177.300 0.019 0.000 1.240 360 P CA -1.084 61.998 63.100 -0.030 0.000 0.791 360 P CB 0.160 31.827 31.700 -0.054 0.000 0.978 361 P HA 0.137 nan 4.420 nan 0.000 0.272 361 P C -0.003 177.343 177.300 0.076 0.000 1.223 361 P CA -0.265 62.904 63.100 0.115 0.000 0.784 361 P CB 0.355 32.053 31.700 -0.003 0.000 0.923 362 M N 2.894 122.589 119.600 0.158 0.000 2.252 362 M HA 0.150 4.637 4.480 0.012 0.000 0.329 362 M C 0.057 176.362 176.300 0.008 0.000 1.101 362 M CA 0.624 55.983 55.300 0.099 0.000 1.117 362 M CB -0.199 32.479 32.600 0.131 0.000 1.563 362 M HN 0.312 nan 8.290 nan 0.000 0.445 363 I N 1.651 122.220 120.570 -0.002 0.000 3.145 363 I HA 0.727 4.905 4.170 0.012 0.000 0.313 363 I C -1.614 174.507 176.117 0.008 0.000 1.122 363 I CA -1.042 60.238 61.300 -0.032 0.000 0.987 363 I CB 2.149 40.110 38.000 -0.065 0.000 1.236 363 I HN 0.774 nan 8.210 nan 0.000 0.453 364 C N 2.160 121.473 119.300 0.021 0.000 2.608 364 C HA 0.479 4.946 4.460 0.012 0.000 0.325 364 C C 1.404 176.423 174.990 0.049 0.000 1.147 364 C CA 0.078 59.114 59.018 0.029 0.000 1.359 364 C CB 1.347 29.107 27.740 0.034 0.000 1.912 364 C HN 0.991 nan 8.230 nan 0.000 0.466 365 T N 2.238 116.809 114.554 0.027 0.000 2.720 365 T HA -0.162 4.196 4.350 0.012 0.000 0.268 365 T C 1.712 176.524 174.700 0.187 0.000 1.037 365 T CA 1.700 63.830 62.100 0.050 0.000 1.144 365 T CB -0.061 68.755 68.868 -0.087 0.000 0.864 365 T HN 0.787 nan 8.240 nan 0.000 0.444 366 Q N 0.618 120.486 119.800 0.113 0.000 2.096 366 Q HA 0.086 4.433 4.340 0.012 0.000 0.197 366 Q C 0.999 176.996 176.000 -0.006 0.000 0.964 366 Q CA 0.727 56.554 55.803 0.039 0.000 0.838 366 Q CB -0.185 28.517 28.738 -0.059 0.000 0.906 366 Q HN 0.339 nan 8.270 nan 0.000 0.444 367 N N 0.124 118.835 118.700 0.020 0.000 2.621 367 N HA 0.247 4.995 4.740 0.012 0.000 0.237 367 N C -0.354 175.180 175.510 0.039 0.000 0.997 367 N CA -0.028 53.032 53.050 0.017 0.000 0.918 367 N CB 1.177 39.680 38.487 0.027 0.000 1.122 367 N HN 0.003 nan 8.380 nan 0.000 0.510 368 A N 2.084 124.911 122.820 0.013 0.000 2.239 368 A HA -0.036 4.291 4.320 0.012 0.000 0.209 368 A C 1.616 179.215 177.584 0.024 0.000 1.171 368 A CA 1.333 53.393 52.037 0.037 0.000 0.768 368 A CB -0.511 18.500 19.000 0.019 0.000 0.790 368 A HN 0.693 nan 8.150 nan 0.000 0.478 369 T N -3.320 111.215 114.554 -0.031 0.000 3.060 369 T HA 0.483 4.841 4.350 0.012 0.000 0.249 369 T C 0.815 175.568 174.700 0.088 0.000 1.079 369 T CA 0.460 62.633 62.100 0.121 0.000 1.013 369 T CB -0.351 68.586 68.868 0.116 0.000 0.975 369 T HN 0.577 nan 8.240 nan 0.000 0.518 370 A N 0.708 123.570 122.820 0.070 0.000 2.515 370 A HA 0.531 4.858 4.320 0.012 0.000 0.263 370 A C 1.719 179.245 177.584 -0.097 0.000 1.096 370 A CA 0.304 52.381 52.037 0.066 0.000 0.769 370 A CB -1.234 17.820 19.000 0.090 0.000 1.040 370 A HN 1.463 nan 8.150 nan 0.000 0.505 371 G N 1.953 110.602 108.800 -0.252 0.000 2.241 371 G HA2 -0.211 3.756 3.960 0.012 0.000 0.244 371 G HA3 -0.211 3.756 3.960 0.012 0.000 0.244 371 G C 0.499 174.965 174.900 -0.724 0.000 0.998 371 G CA 0.492 45.092 45.100 -0.834 0.000 0.621 371 G HN 0.697 nan 8.290 nan 0.000 0.519 372 E N 0.518 120.505 120.200 -0.354 0.000 2.476 372 E HA 0.208 4.566 4.350 0.012 0.000 0.199 372 E C 1.857 178.344 176.600 -0.190 0.000 1.021 372 E CA 0.776 56.976 56.400 -0.333 0.000 0.907 372 E CB 0.089 29.644 29.700 -0.241 0.000 0.974 372 E HN 0.643 nan 8.360 nan 0.000 0.489 373 E N 0.710 120.882 120.200 -0.047 0.000 2.023 373 E HA -0.204 4.153 4.350 0.012 0.000 0.196 373 E C 1.832 178.474 176.600 0.069 0.000 1.003 373 E CA 1.378 57.816 56.400 0.064 0.000 0.809 373 E CB -0.433 29.334 29.700 0.112 0.000 0.755 373 E HN 0.331 nan 8.360 nan 0.000 0.449 374 Y N 1.676 121.953 120.300 -0.039 0.000 2.130 374 Y HA -0.160 4.397 4.550 0.012 0.000 0.287 374 Y C 2.390 178.248 175.900 -0.070 0.000 1.124 374 Y CA 2.052 60.142 58.100 -0.015 0.000 1.118 374 Y CB 0.034 38.516 38.460 0.036 0.000 0.994 374 Y HN -0.078 nan 8.280 nan 0.000 0.497 375 R N 0.195 120.604 120.500 -0.152 0.000 2.189 375 R HA 0.001 4.348 4.340 0.012 0.000 0.218 375 R C 1.433 177.568 176.300 -0.276 0.000 1.074 375 R CA 1.424 57.380 56.100 -0.240 0.000 0.991 375 R CB -0.320 29.898 30.300 -0.137 0.000 0.883 375 R HN 0.318 nan 8.270 nan 0.000 0.457 376 R N -0.108 120.153 120.500 -0.398 0.000 2.437 376 R HA 0.180 4.527 4.340 0.012 0.000 0.257 376 R C 0.421 176.540 176.300 -0.302 0.000 0.927 376 R CA 0.411 56.203 56.100 -0.512 0.000 1.078 376 R CB 1.178 30.707 30.300 -1.286 0.000 1.161 376 R HN 0.444 nan 8.270 nan 0.000 0.529 377 G N 1.518 110.217 108.800 -0.168 0.000 2.221 377 G HA2 -0.203 3.764 3.960 0.012 0.000 0.265 377 G HA3 -0.203 3.764 3.960 0.012 0.000 0.265 377 G C -0.722 174.323 174.900 0.242 0.000 1.041 377 G CA -0.137 44.981 45.100 0.029 0.000 0.807 377 G HN 0.211 nan 8.290 nan 0.000 0.502 378 W N 1.141 122.457 121.300 0.025 0.000 2.311 378 W HA 0.497 5.164 4.660 0.012 0.000 0.317 378 W C 0.565 177.091 176.519 0.012 0.000 1.065 378 W CA -1.738 55.629 57.345 0.036 0.000 1.364 378 W CB 0.080 29.576 29.460 0.060 0.000 1.233 378 W HN 0.246 nan 8.180 nan 0.000 0.409 379 H N 6.291 125.412 119.070 0.085 0.000 2.610 379 H HA 0.102 4.665 4.556 0.012 0.000 0.336 379 H C -1.237 173.991 175.328 -0.167 0.000 1.087 379 H CA -1.474 54.553 56.048 -0.035 0.000 1.405 379 H CB 1.774 31.476 29.762 -0.099 0.000 1.460 379 H HN 0.110 nan 8.280 nan 0.000 0.538 380 P HA -0.099 nan 4.420 nan 0.000 0.222 380 P C 0.304 177.517 177.300 -0.145 0.000 1.147 380 P CA 1.118 64.167 63.100 -0.086 0.000 0.790 380 P CB 0.637 32.296 31.700 -0.068 0.000 0.780 381 E N -0.729 119.396 120.200 -0.125 0.000 2.601 381 E HA 0.184 4.541 4.350 0.012 0.000 0.219 381 E C 0.153 176.529 176.600 -0.372 0.000 0.964 381 E CA 0.073 56.318 56.400 -0.259 0.000 1.050 381 E CB 0.904 30.275 29.700 -0.548 0.000 1.068 381 E HN 0.370 nan 8.360 nan 0.000 0.496 382 K N 0.617 120.664 120.400 -0.589 0.000 2.426 382 K HA 0.503 4.830 4.320 0.012 0.000 0.254 382 K C -1.031 175.174 176.600 -0.658 0.000 0.936 382 K CA -0.430 55.559 56.287 -0.497 0.000 0.801 382 K CB 1.591 33.812 32.500 -0.466 0.000 1.139 382 K HN -0.200 nan 8.250 nan 0.000 0.424 383 F N 1.282 121.207 119.950 -0.041 0.000 2.518 383 F HA 0.392 4.926 4.527 0.012 0.000 0.323 383 F C 0.395 176.176 175.800 -0.031 0.000 1.129 383 F CA -1.004 56.973 58.000 -0.039 0.000 0.920 383 F CB 1.735 40.699 39.000 -0.062 0.000 1.160 383 F HN 0.302 nan 8.300 nan 0.000 0.440 384 R N 2.571 123.150 120.500 0.131 0.000 2.522 384 R HA 0.092 4.439 4.340 0.012 0.000 0.284 384 R C -0.476 175.869 176.300 0.075 0.000 1.032 384 R CA -0.174 55.977 56.100 0.084 0.000 1.049 384 R CB 0.472 30.821 30.300 0.081 0.000 0.956 384 R HN 0.517 nan 8.270 nan 0.000 0.422 385 Q N 2.132 121.944 119.800 0.019 0.000 2.243 385 Q HA 0.092 4.439 4.340 0.012 0.000 0.252 385 Q C -0.096 175.832 176.000 -0.120 0.000 0.909 385 Q CA -0.074 55.700 55.803 -0.048 0.000 0.922 385 Q CB 1.840 30.550 28.738 -0.047 0.000 1.215 385 Q HN 0.677 nan 8.270 nan 0.000 0.427 386 T N 1.167 115.535 114.554 -0.310 0.000 2.903 386 T HA 0.042 4.399 4.350 0.012 0.000 0.314 386 T C 0.949 175.515 174.700 -0.222 0.000 1.078 386 T CA 0.035 61.892 62.100 -0.405 0.000 1.114 386 T CB 0.329 68.524 68.868 -1.121 0.000 0.987 386 T HN 0.599 nan 8.240 nan 0.000 0.548 387 K N 1.876 122.200 120.400 -0.126 0.000 2.373 387 K HA 0.187 4.515 4.320 0.012 0.000 0.202 387 K C 0.092 176.657 176.600 -0.060 0.000 1.025 387 K CA -0.547 55.695 56.287 -0.075 0.000 1.115 387 K CB -0.057 32.423 32.500 -0.033 0.000 0.858 387 K HN 0.620 nan 8.250 nan 0.000 0.525 388 N N 0.214 118.868 118.700 -0.076 0.000 2.701 388 N HA 0.202 4.950 4.740 0.012 0.000 0.290 388 N C -0.293 175.189 175.510 -0.047 0.000 1.338 388 N CA -1.065 51.968 53.050 -0.029 0.000 0.799 388 N CB 0.845 39.349 38.487 0.028 0.000 1.491 388 N HN -0.237 nan 8.380 nan 0.000 0.540 389 K N -0.536 119.861 120.400 -0.005 0.000 2.576 389 K HA 0.230 4.557 4.320 0.012 0.000 0.209 389 K C -0.827 175.803 176.600 0.050 0.000 1.049 389 K CA -0.366 55.922 56.287 0.002 0.000 1.140 389 K CB -0.516 31.984 32.500 0.000 0.000 0.871 389 K HN 0.535 nan 8.250 nan 0.000 0.479 390 D N 2.553 123.015 120.400 0.104 0.000 2.506 390 D HA -0.037 4.610 4.640 0.012 0.000 0.234 390 D C 0.379 176.780 176.300 0.168 0.000 1.143 390 D CA 0.646 54.734 54.000 0.147 0.000 0.871 390 D CB 0.665 41.592 40.800 0.211 0.000 1.190 390 D HN 0.198 nan 8.370 nan 0.000 0.459 391 S N 0.079 115.832 115.700 0.088 0.000 2.578 391 S HA 0.769 5.247 4.470 0.012 0.000 0.301 391 S C -0.654 173.957 174.600 0.019 0.000 1.091 391 S CA -0.874 57.361 58.200 0.058 0.000 1.032 391 S CB 1.679 64.878 63.200 -0.001 0.000 1.064 391 S HN 0.149 nan 8.310 nan 0.000 0.508 392 V N 2.558 122.475 119.914 0.006 0.000 2.577 392 V HA 0.510 4.637 4.120 0.012 0.000 0.303 392 V C -0.772 175.301 176.094 -0.035 0.000 1.042 392 V CA -0.776 61.502 62.300 -0.038 0.000 0.872 392 V CB 1.473 33.247 31.823 -0.082 0.000 0.998 392 V HN 0.945 nan 8.190 nan 0.000 0.423 393 L N 6.357 127.529 121.223 -0.085 0.000 2.307 393 L HA 0.702 5.049 4.340 0.012 0.000 0.282 393 L C -0.658 176.131 176.870 -0.134 0.000 1.051 393 L CA 0.320 55.068 54.840 -0.152 0.000 0.804 393 L CB 1.015 42.885 42.059 -0.315 0.000 1.197 393 L HN 0.576 nan 8.230 nan 0.000 0.431 394 I N 5.750 126.250 120.570 -0.117 0.000 2.439 394 I HA 0.320 4.497 4.170 0.012 0.000 0.285 394 I C -0.878 175.184 176.117 -0.092 0.000 1.021 394 I CA -0.833 60.414 61.300 -0.087 0.000 1.091 394 I CB 1.868 39.833 38.000 -0.058 0.000 1.242 394 I HN 0.253 nan 8.210 nan 0.000 0.439 395 V N 5.509 125.374 119.914 -0.082 0.000 2.348 395 V HA 0.782 4.910 4.120 0.012 0.000 0.270 395 V C 0.582 176.659 176.094 -0.029 0.000 1.037 395 V CA -0.346 61.915 62.300 -0.064 0.000 0.872 395 V CB 0.464 32.253 31.823 -0.057 0.000 1.002 395 V HN 1.059 nan 8.190 nan 0.000 0.464 396 G N 4.079 112.869 108.800 -0.018 0.000 3.233 396 G HA2 0.321 4.288 3.960 0.012 0.000 0.686 396 G HA3 0.321 4.288 3.960 0.012 0.000 0.686 396 G C -0.237 174.668 174.900 0.009 0.000 1.153 396 G CA -0.288 44.815 45.100 0.004 0.000 0.853 396 G HN 1.437 nan 8.290 nan 0.000 0.582 397 A N 1.619 124.452 122.820 0.022 0.000 2.793 397 A HA 0.790 5.117 4.320 0.012 0.000 0.301 397 A C 1.332 178.949 177.584 0.055 0.000 1.172 397 A CA 1.075 53.128 52.037 0.026 0.000 0.973 397 A CB -0.145 18.864 19.000 0.016 0.000 1.164 397 A HN 2.128 nan 8.150 nan 0.000 0.542 398 G N -0.036 108.809 108.800 0.075 0.000 2.588 398 G HA2 0.417 4.384 3.960 0.012 0.000 0.278 398 G HA3 0.417 4.384 3.960 0.012 0.000 0.278 398 G C -1.193 173.788 174.900 0.134 0.000 1.307 398 G CA -1.061 44.106 45.100 0.112 0.000 1.016 398 G HN 0.094 nan 8.290 nan 0.000 0.503 399 P HA -0.207 nan 4.420 nan 0.000 0.216 399 P C 2.293 179.714 177.300 0.203 0.000 1.154 399 P CA 2.532 65.787 63.100 0.258 0.000 0.865 399 P CB 0.031 31.836 31.700 0.174 0.000 0.789 400 S N -1.462 114.321 115.700 0.137 0.000 2.362 400 S HA -0.018 4.459 4.470 0.012 0.000 0.221 400 S C 2.335 176.962 174.600 0.045 0.000 1.032 400 S CA 1.231 59.484 58.200 0.088 0.000 0.973 400 S CB -1.845 61.390 63.200 0.058 0.000 0.849 400 S HN 0.199 nan 8.310 nan 0.000 0.465 401 G N 1.865 110.687 108.800 0.037 0.000 2.402 401 G HA2 -0.132 3.836 3.960 0.012 0.000 0.216 401 G HA3 -0.132 3.836 3.960 0.012 0.000 0.216 401 G C 1.802 176.702 174.900 0.001 0.000 1.162 401 G CA 1.214 46.318 45.100 0.006 0.000 0.777 401 G HN 0.759 nan 8.290 nan 0.000 0.539 402 S N 0.667 116.384 115.700 0.028 0.000 2.383 402 S HA -0.066 4.411 4.470 0.012 0.000 0.227 402 S C 2.041 176.640 174.600 -0.002 0.000 1.026 402 S CA 1.682 59.889 58.200 0.012 0.000 0.981 402 S CB -0.156 63.066 63.200 0.036 0.000 0.818 402 S HN 0.355 nan 8.310 nan 0.000 0.472 403 E N 2.427 122.648 120.200 0.035 0.000 2.077 403 E HA -0.009 4.348 4.350 0.012 0.000 0.193 403 E C 2.088 178.650 176.600 -0.063 0.000 0.989 403 E CA 1.448 57.862 56.400 0.024 0.000 0.800 403 E CB -0.882 28.880 29.700 0.103 0.000 0.746 403 E HN 0.599 nan 8.360 nan 0.000 0.452 404 A N 0.758 123.534 122.820 -0.073 0.000 1.908 404 A HA -0.099 4.228 4.320 0.012 0.000 0.218 404 A C 2.445 179.941 177.584 -0.147 0.000 1.181 404 A CA 2.211 54.169 52.037 -0.132 0.000 0.627 404 A CB -1.077 17.863 19.000 -0.101 0.000 0.818 404 A HN 0.401 nan 8.150 nan 0.000 0.445 405 A N -0.409 122.348 122.820 -0.106 0.000 1.902 405 A HA -0.161 4.166 4.320 0.012 0.000 0.217 405 A C 2.262 179.763 177.584 -0.137 0.000 1.181 405 A CA 1.748 53.724 52.037 -0.101 0.000 0.623 405 A CB -0.517 18.441 19.000 -0.071 0.000 0.818 405 A HN 0.564 nan 8.150 nan 0.000 0.443 406 R N -0.341 120.071 120.500 -0.147 0.000 2.073 406 R HA -0.115 4.233 4.340 0.012 0.000 0.234 406 R C 1.928 178.045 176.300 -0.305 0.000 1.134 406 R CA 2.002 57.986 56.100 -0.193 0.000 0.952 406 R CB -0.412 29.797 30.300 -0.151 0.000 0.850 406 R HN 0.312 nan 8.270 nan 0.000 0.433 407 V N 1.272 120.982 119.914 -0.341 0.000 2.358 407 V HA -0.212 3.916 4.120 0.012 0.000 0.246 407 V C 2.396 178.242 176.094 -0.413 0.000 1.047 407 V CA 1.502 63.484 62.300 -0.530 0.000 1.035 407 V CB -0.401 31.078 31.823 -0.572 0.000 0.658 407 V HN 0.323 nan 8.190 nan 0.000 0.452 408 L N -1.048 120.025 121.223 -0.251 0.000 2.046 408 L HA -0.212 4.136 4.340 0.012 0.000 0.208 408 L C 2.579 179.446 176.870 -0.005 0.000 1.077 408 L CA 1.773 56.555 54.840 -0.096 0.000 0.747 408 L CB -0.420 41.550 42.059 -0.149 0.000 0.896 408 L HN 0.303 nan 8.230 nan 0.000 0.432 409 M N -1.047 118.491 119.600 -0.105 0.000 2.117 409 M HA -0.176 4.311 4.480 0.012 0.000 0.262 409 M C 2.126 178.326 176.300 -0.166 0.000 1.065 409 M CA 1.420 56.661 55.300 -0.098 0.000 1.114 409 M CB -0.371 32.165 32.600 -0.107 0.000 1.361 409 M HN 0.163 nan 8.290 nan 0.000 0.408 410 E N 0.082 120.083 120.200 -0.331 0.000 2.265 410 E HA -0.090 4.267 4.350 0.012 0.000 0.196 410 E C 1.721 178.145 176.600 -0.294 0.000 0.996 410 E CA 0.973 57.104 56.400 -0.447 0.000 0.832 410 E CB -0.150 28.864 29.700 -1.144 0.000 0.756 410 E HN 0.397 nan 8.360 nan 0.000 0.491 411 S N -0.959 114.622 115.700 -0.197 0.000 2.575 411 S HA 0.210 4.687 4.470 0.012 0.000 0.215 411 S C 1.327 175.848 174.600 -0.131 0.000 0.966 411 S CA 0.536 58.715 58.200 -0.036 0.000 0.911 411 S CB 0.789 64.067 63.200 0.130 0.000 0.780 411 S HN 0.441 nan 8.310 nan 0.000 0.514 412 G N 0.459 109.183 108.800 -0.127 0.000 2.176 412 G HA2 -0.251 3.716 3.960 0.012 0.000 0.232 412 G HA3 -0.251 3.716 3.960 0.012 0.000 0.232 412 G C -0.123 174.651 174.900 -0.210 0.000 0.986 412 G CA -0.421 44.570 45.100 -0.181 0.000 0.643 412 G HN 0.484 nan 8.290 nan 0.000 0.522 413 Y N 1.092 121.356 120.300 -0.061 0.000 2.301 413 Y HA 0.524 5.081 4.550 0.012 0.000 0.328 413 Y C 1.460 177.344 175.900 -0.027 0.000 1.242 413 Y CA 0.319 58.394 58.100 -0.041 0.000 1.323 413 Y CB 0.931 39.363 38.460 -0.047 0.000 1.266 413 Y HN 0.017 nan 8.280 nan 0.000 0.527 414 T N 3.286 117.938 114.554 0.163 0.000 2.769 414 T HA 0.331 4.688 4.350 0.012 0.000 0.293 414 T C -0.614 174.171 174.700 0.142 0.000 0.931 414 T CA -0.295 61.882 62.100 0.127 0.000 1.139 414 T CB -0.179 68.749 68.868 0.100 0.000 0.881 414 T HN 0.483 nan 8.240 nan 0.000 0.532 415 V N 4.685 124.682 119.914 0.139 0.000 2.680 415 V HA 0.508 4.635 4.120 0.012 0.000 0.309 415 V C -1.039 175.196 176.094 0.235 0.000 1.052 415 V CA -0.804 61.575 62.300 0.133 0.000 0.908 415 V CB 1.804 33.650 31.823 0.038 0.000 1.001 415 V HN 0.950 nan 8.190 nan 0.000 0.431 416 H N 5.757 124.833 119.070 0.009 0.000 2.587 416 H HA 0.492 5.056 4.556 0.012 0.000 0.325 416 H C -1.091 174.201 175.328 -0.059 0.000 1.012 416 H CA -0.582 55.475 56.048 0.015 0.000 1.213 416 H CB 2.021 31.849 29.762 0.110 0.000 1.431 416 H HN 0.631 nan 8.280 nan 0.000 0.492 417 L N 3.468 124.694 121.223 0.007 0.000 2.307 417 L HA 0.390 4.738 4.340 0.012 0.000 0.284 417 L C -0.268 176.578 176.870 -0.039 0.000 1.023 417 L CA -0.051 54.770 54.840 -0.031 0.000 0.810 417 L CB 1.909 43.948 42.059 -0.034 0.000 1.231 417 L HN 0.504 nan 8.230 nan 0.000 0.423 418 T N 3.509 118.032 114.554 -0.051 0.000 2.900 418 T HA 0.605 4.962 4.350 0.012 0.000 0.295 418 T C -1.829 172.857 174.700 -0.024 0.000 1.044 418 T CA -0.429 61.648 62.100 -0.038 0.000 0.995 418 T CB 1.006 69.838 68.868 -0.060 0.000 1.072 418 T HN 0.776 nan 8.240 nan 0.000 0.473 419 D N 0.431 120.826 120.400 -0.007 0.000 2.655 419 D HA 0.258 4.905 4.640 0.012 0.000 0.229 419 D C 1.202 177.510 176.300 0.013 0.000 1.229 419 D CA -0.169 53.834 54.000 0.005 0.000 0.807 419 D CB 2.355 43.161 40.800 0.011 0.000 1.514 419 D HN 0.605 nan 8.370 nan 0.000 0.444 420 T N -0.451 114.115 114.554 0.019 0.000 2.951 420 T HA 0.197 4.554 4.350 0.012 0.000 0.268 420 T C 1.073 175.788 174.700 0.025 0.000 1.073 420 T CA 0.745 62.859 62.100 0.023 0.000 1.134 420 T CB -0.050 68.835 68.868 0.027 0.000 0.884 420 T HN 0.448 nan 8.240 nan 0.000 0.479 421 A N 1.320 124.157 122.820 0.027 0.000 2.445 421 A HA 0.337 4.664 4.320 0.012 0.000 0.242 421 A C 1.447 179.045 177.584 0.023 0.000 1.075 421 A CA -0.141 51.913 52.037 0.029 0.000 0.777 421 A CB 0.307 19.328 19.000 0.035 0.000 1.013 421 A HN 0.349 nan 8.150 nan 0.000 0.493 422 E N 0.823 121.036 120.200 0.023 0.000 2.208 422 E HA -0.028 4.330 4.350 0.012 0.000 0.193 422 E C 0.379 176.990 176.600 0.018 0.000 0.988 422 E CA 1.577 57.988 56.400 0.019 0.000 0.828 422 E CB -0.175 29.536 29.700 0.019 0.000 0.763 422 E HN 0.681 nan 8.360 nan 0.000 0.478 423 K N -0.798 119.616 120.400 0.022 0.000 2.443 423 K HA 0.497 4.824 4.320 0.012 0.000 0.251 423 K C -0.314 176.303 176.600 0.028 0.000 0.972 423 K CA -0.820 55.481 56.287 0.023 0.000 0.833 423 K CB 2.440 34.956 32.500 0.028 0.000 1.317 423 K HN -0.001 nan 8.250 nan 0.000 0.441 424 I N 0.926 121.512 120.570 0.027 0.000 2.872 424 I HA -0.074 4.103 4.170 0.012 0.000 0.291 424 I C 1.242 177.389 176.117 0.051 0.000 1.216 424 I CA 1.627 62.947 61.300 0.034 0.000 1.424 424 I CB 0.411 38.425 38.000 0.025 0.000 1.351 424 I HN 1.076 nan 8.210 nan 0.000 0.592 425 G N 2.930 111.768 108.800 0.062 0.000 2.367 425 G HA2 0.010 3.977 3.960 0.012 0.000 0.181 425 G HA3 0.010 3.977 3.960 0.012 0.000 0.181 425 G C 0.669 175.597 174.900 0.047 0.000 1.000 425 G CA -0.091 45.050 45.100 0.069 0.000 0.693 425 G HN 1.378 nan 8.290 nan 0.000 0.480 426 G N 1.188 110.026 108.800 0.064 0.000 2.634 426 G HA2 -0.274 3.694 3.960 0.012 0.000 0.309 426 G HA3 -0.274 3.694 3.960 0.012 0.000 0.309 426 G C 1.023 175.979 174.900 0.093 0.000 1.265 426 G CA 1.797 46.956 45.100 0.097 0.000 0.998 426 G HN 1.977 nan 8.290 nan 0.000 0.551 427 H N 0.732 119.844 119.070 0.070 0.000 2.521 427 H HA 0.123 4.686 4.556 0.012 0.000 0.286 427 H C 2.583 177.974 175.328 0.105 0.000 1.034 427 H CA 1.617 57.718 56.048 0.090 0.000 1.278 427 H CB -0.217 29.607 29.762 0.102 0.000 1.386 427 H HN 0.539 nan 8.280 nan 0.000 0.567 428 L N 1.780 122.689 121.223 -0.523 0.000 2.275 428 L HA -0.120 4.227 4.340 0.012 0.000 0.215 428 L C 1.703 178.518 176.870 -0.090 0.000 1.119 428 L CA 1.060 55.705 54.840 -0.325 0.000 0.790 428 L CB -0.667 41.253 42.059 -0.232 0.000 0.919 428 L HN 0.138 nan 8.230 nan 0.000 0.443 429 N N -0.396 118.282 118.700 -0.037 0.000 2.120 429 N HA -0.209 4.538 4.740 0.012 0.000 0.188 429 N C 1.740 177.246 175.510 -0.006 0.000 1.024 429 N CA 1.634 54.683 53.050 -0.002 0.000 0.852 429 N CB -0.200 38.298 38.487 0.019 0.000 1.003 429 N HN 0.594 nan 8.380 nan 0.000 0.424 430 Q N 0.353 120.160 119.800 0.011 0.000 2.083 430 Q HA 0.011 4.358 4.340 0.012 0.000 0.198 430 Q C 2.221 178.210 176.000 -0.018 0.000 0.969 430 Q CA 0.690 56.498 55.803 0.008 0.000 0.838 430 Q CB 0.001 28.766 28.738 0.045 0.000 0.900 430 Q HN 0.100 nan 8.270 nan 0.000 0.436 431 V N 1.288 121.205 119.914 0.004 0.000 2.282 431 V HA -0.312 3.815 4.120 0.012 0.000 0.249 431 V C 2.194 178.169 176.094 -0.198 0.000 1.057 431 V CA 2.006 64.282 62.300 -0.040 0.000 1.032 431 V CB -0.849 31.009 31.823 0.057 0.000 0.645 431 V HN 0.413 nan 8.190 nan 0.000 0.447 432 A N -0.672 122.064 122.820 -0.139 0.000 2.172 432 A HA 0.153 4.480 4.320 0.012 0.000 0.216 432 A C 2.157 179.630 177.584 -0.185 0.000 1.154 432 A CA 1.385 53.315 52.037 -0.177 0.000 0.701 432 A CB -0.422 18.545 19.000 -0.055 0.000 0.789 432 A HN 0.584 nan 8.150 nan 0.000 0.465 433 A N -0.643 122.093 122.820 -0.140 0.000 2.218 433 A HA 0.434 4.761 4.320 0.012 0.000 0.209 433 A C 0.868 178.359 177.584 -0.154 0.000 1.168 433 A CA -0.258 51.707 52.037 -0.120 0.000 0.804 433 A CB -0.313 18.644 19.000 -0.071 0.000 0.834 433 A HN 0.434 nan 8.150 nan 0.000 0.482 434 L N 0.559 121.657 121.223 -0.207 0.000 2.483 434 L HA 0.157 4.504 4.340 0.012 0.000 0.275 434 L C -2.197 174.511 176.870 -0.270 0.000 1.220 434 L CA -1.716 52.985 54.840 -0.232 0.000 0.833 434 L CB -0.043 41.848 42.059 -0.279 0.000 1.102 434 L HN 0.030 nan 8.230 nan 0.000 0.490 435 P HA 0.011 nan 4.420 nan 0.000 0.261 435 P C 0.693 177.797 177.300 -0.327 0.000 1.183 435 P CA 0.988 63.950 63.100 -0.230 0.000 0.761 435 P CB 0.613 32.204 31.700 -0.182 0.000 0.785 436 G N 2.826 111.436 108.800 -0.317 0.000 2.199 436 G HA2 -0.268 3.700 3.960 0.012 0.000 0.254 436 G HA3 -0.268 3.700 3.960 0.012 0.000 0.254 436 G C 0.527 175.148 174.900 -0.466 0.000 0.982 436 G CA -0.015 44.847 45.100 -0.396 0.000 0.632 436 G HN 0.510 nan 8.290 nan 0.000 0.529 437 L N 1.277 122.184 121.223 -0.527 0.000 2.700 437 L HA 0.332 4.679 4.340 0.012 0.000 0.234 437 L C 2.523 179.123 176.870 -0.450 0.000 1.156 437 L CA 0.514 54.898 54.840 -0.758 0.000 0.946 437 L CB -0.016 41.334 42.059 -1.181 0.000 1.216 437 L HN 0.254 nan 8.230 nan 0.000 0.493 438 G N 0.265 108.891 108.800 -0.289 0.000 2.450 438 G HA2 -0.225 3.742 3.960 0.012 0.000 0.220 438 G HA3 -0.225 3.742 3.960 0.012 0.000 0.220 438 G C 1.293 176.065 174.900 -0.213 0.000 1.130 438 G CA 0.431 45.417 45.100 -0.191 0.000 0.760 438 G HN 0.445 nan 8.290 nan 0.000 0.557 439 E N -0.542 119.499 120.200 -0.264 0.000 2.418 439 E HA -0.070 4.287 4.350 0.012 0.000 0.197 439 E C 1.899 178.244 176.600 -0.425 0.000 1.026 439 E CA 0.101 56.135 56.400 -0.610 0.000 0.862 439 E CB -0.081 29.351 29.700 -0.446 0.000 0.799 439 E HN 0.618 nan 8.360 nan 0.000 0.518 440 W N 1.169 122.237 121.300 -0.386 0.000 2.465 440 W HA -0.112 4.556 4.660 0.012 0.000 0.268 440 W C 2.603 179.033 176.519 -0.148 0.000 1.242 440 W CA 1.179 58.379 57.345 -0.243 0.000 1.248 440 W CB -0.717 28.593 29.460 -0.251 0.000 1.118 440 W HN 0.066 nan 8.180 nan 0.000 0.587 441 S N -0.976 114.747 115.700 0.039 0.000 2.469 441 S HA -0.245 4.232 4.470 0.012 0.000 0.238 441 S C 1.615 176.354 174.600 0.232 0.000 0.998 441 S CA 0.973 59.232 58.200 0.099 0.000 0.957 441 S CB -0.933 62.309 63.200 0.070 0.000 0.764 441 S HN 0.243 nan 8.310 nan 0.000 0.514 442 Y N 1.541 121.930 120.300 0.148 0.000 2.352 442 Y HA -0.019 4.538 4.550 0.012 0.000 0.292 442 Y C 2.670 178.673 175.900 0.172 0.000 1.136 442 Y CA 0.415 58.599 58.100 0.140 0.000 1.227 442 Y CB -1.380 37.147 38.460 0.111 0.000 0.991 442 Y HN 0.533 nan 8.280 nan 0.000 0.545 443 H N 1.594 120.793 119.070 0.215 0.000 2.321 443 H HA -0.147 4.416 4.556 0.012 0.000 0.300 443 H C 1.977 177.417 175.328 0.186 0.000 1.087 443 H CA 2.141 58.284 56.048 0.158 0.000 1.319 443 H CB 0.419 30.218 29.762 0.062 0.000 1.379 443 H HN 0.336 nan 8.280 nan 0.000 0.501 444 R N 0.623 121.313 120.500 0.316 0.000 2.119 444 R HA -0.012 4.335 4.340 0.012 0.000 0.222 444 R C 1.672 178.064 176.300 0.153 0.000 1.088 444 R CA 1.301 57.529 56.100 0.213 0.000 0.984 444 R CB -0.475 29.924 30.300 0.166 0.000 0.884 444 R HN 0.203 nan 8.270 nan 0.000 0.447 445 D N 0.521 121.035 120.400 0.189 0.000 2.123 445 D HA -0.220 4.427 4.640 0.012 0.000 0.196 445 D C 1.677 178.053 176.300 0.127 0.000 0.992 445 D CA 1.495 55.588 54.000 0.155 0.000 0.833 445 D CB -0.520 40.398 40.800 0.198 0.000 0.954 445 D HN 0.339 nan 8.370 nan 0.000 0.455 446 Y N 1.592 121.919 120.300 0.046 0.000 2.128 446 Y HA -0.225 4.333 4.550 0.012 0.000 0.284 446 Y C 2.440 178.331 175.900 -0.016 0.000 1.154 446 Y CA 1.750 59.853 58.100 0.004 0.000 1.149 446 Y CB 0.016 38.466 38.460 -0.017 0.000 0.976 446 Y HN -0.184 nan 8.280 nan 0.000 0.505 447 R N 0.186 120.645 120.500 -0.069 0.000 2.092 447 R HA -0.150 4.198 4.340 0.012 0.000 0.231 447 R C 2.390 178.606 176.300 -0.141 0.000 1.119 447 R CA 1.492 57.490 56.100 -0.170 0.000 0.970 447 R CB -0.340 29.939 30.300 -0.035 0.000 0.864 447 R HN 0.500 nan 8.270 nan 0.000 0.440 448 E N -0.082 120.084 120.200 -0.058 0.000 2.058 448 E HA -0.198 4.159 4.350 0.012 0.000 0.194 448 E C 1.323 177.876 176.600 -0.079 0.000 0.997 448 E CA 1.833 58.206 56.400 -0.045 0.000 0.801 448 E CB 0.111 29.811 29.700 0.001 0.000 0.746 448 E HN 0.237 nan 8.360 nan 0.000 0.450 449 T N 0.978 115.474 114.554 -0.096 0.000 2.746 449 T HA -0.135 4.222 4.350 0.012 0.000 0.267 449 T C 1.817 176.419 174.700 -0.162 0.000 1.039 449 T CA 1.103 63.142 62.100 -0.102 0.000 1.142 449 T CB -0.099 68.722 68.868 -0.078 0.000 0.866 449 T HN 0.162 nan 8.240 nan 0.000 0.444 450 Q N 0.313 119.936 119.800 -0.295 0.000 2.123 450 Q HA 0.112 4.460 4.340 0.012 0.000 0.199 450 Q C 2.446 178.325 176.000 -0.202 0.000 0.966 450 Q CA 0.945 56.561 55.803 -0.313 0.000 0.845 450 Q CB -0.416 27.994 28.738 -0.545 0.000 0.907 450 Q HN 0.532 nan 8.270 nan 0.000 0.439 451 I N 0.455 120.919 120.570 -0.176 0.000 2.226 451 I HA -0.254 3.924 4.170 0.012 0.000 0.245 451 I C 2.154 178.215 176.117 -0.094 0.000 1.100 451 I CA 1.193 62.418 61.300 -0.125 0.000 1.374 451 I CB -0.299 37.641 38.000 -0.100 0.000 1.057 451 I HN 0.149 nan 8.210 nan 0.000 0.413 452 T N 1.146 115.650 114.554 -0.083 0.000 2.720 452 T HA -0.236 4.121 4.350 0.012 0.000 0.268 452 T C 1.798 176.463 174.700 -0.059 0.000 1.037 452 T CA 1.982 64.045 62.100 -0.060 0.000 1.144 452 T CB -0.250 68.590 68.868 -0.047 0.000 0.864 452 T HN 0.481 nan 8.240 nan 0.000 0.444 453 K N 0.939 121.297 120.400 -0.069 0.000 2.155 453 K HA 0.048 4.375 4.320 0.012 0.000 0.203 453 K C 2.136 178.698 176.600 -0.062 0.000 1.052 453 K CA 0.835 57.087 56.287 -0.059 0.000 0.948 453 K CB -0.728 31.740 32.500 -0.054 0.000 0.728 453 K HN 0.151 nan 8.250 nan 0.000 0.448 454 L N 1.454 122.628 121.223 -0.082 0.000 2.083 454 L HA -0.027 4.320 4.340 0.012 0.000 0.209 454 L C 2.524 179.356 176.870 -0.062 0.000 1.083 454 L CA 1.320 56.111 54.840 -0.082 0.000 0.752 454 L CB -1.171 40.821 42.059 -0.111 0.000 0.899 454 L HN 0.359 nan 8.230 nan 0.000 0.433 455 L N -1.108 120.080 121.223 -0.058 0.000 2.083 455 L HA -0.222 4.126 4.340 0.012 0.000 0.209 455 L C 2.705 179.553 176.870 -0.037 0.000 1.083 455 L CA 1.515 56.327 54.840 -0.047 0.000 0.752 455 L CB -0.625 41.405 42.059 -0.049 0.000 0.899 455 L HN 0.290 nan 8.230 nan 0.000 0.433 456 K N 0.378 120.756 120.400 -0.036 0.000 2.147 456 K HA -0.180 4.147 4.320 0.012 0.000 0.205 456 K C 2.332 178.917 176.600 -0.025 0.000 1.049 456 K CA 1.732 58.003 56.287 -0.027 0.000 0.936 456 K CB -0.135 32.351 32.500 -0.025 0.000 0.722 456 K HN 0.336 nan 8.250 nan 0.000 0.446 457 K N 0.608 120.990 120.400 -0.031 0.000 2.367 457 K HA 0.062 4.389 4.320 0.012 0.000 0.195 457 K C 0.589 177.172 176.600 -0.029 0.000 1.060 457 K CA 0.192 56.462 56.287 -0.029 0.000 1.022 457 K CB 0.094 nan 32.500 nan 0.000 0.894 457 K HN 0.014 nan 8.250 nan 0.000 0.540 458 N N 1.229 119.910 118.700 -0.031 0.000 2.817 458 N HA 0.157 4.904 4.740 0.012 0.000 0.234 458 N C 0.916 176.419 175.510 -0.013 0.000 1.066 458 N CA 0.580 53.616 53.050 -0.024 0.000 0.926 458 N CB 1.224 39.693 38.487 -0.030 0.000 1.176 458 N HN 0.347 nan 8.380 nan 0.000 0.506 459 K N 1.548 121.943 120.400 -0.008 0.000 2.283 459 K HA -0.101 4.226 4.320 0.012 0.000 0.202 459 K C 1.636 178.243 176.600 0.012 0.000 1.048 459 K CA 1.861 58.146 56.287 -0.003 0.000 0.948 459 K CB -0.963 31.535 32.500 -0.004 0.000 0.742 459 K HN 0.671 nan 8.250 nan 0.000 0.458 460 E N 0.608 120.825 120.200 0.029 0.000 2.478 460 E HA 0.227 4.584 4.350 0.012 0.000 0.194 460 E C 1.199 177.867 176.600 0.112 0.000 1.045 460 E CA 0.320 56.761 56.400 0.069 0.000 0.868 460 E CB -0.207 29.534 29.700 0.068 0.000 0.885 460 E HN 0.581 nan 8.360 nan 0.000 0.505 461 S N 0.023 115.762 115.700 0.065 0.000 2.600 461 S HA 0.465 4.942 4.470 0.012 0.000 0.265 461 S C 0.148 174.712 174.600 -0.060 0.000 1.325 461 S CA -0.308 57.928 58.200 0.060 0.000 1.002 461 S CB 1.098 64.313 63.200 0.024 0.000 0.921 461 S HN 0.609 nan 8.310 nan 0.000 0.554 462 Q N 0.399 120.098 119.800 -0.168 0.000 2.391 462 Q HA 0.593 4.940 4.340 0.012 0.000 0.279 462 Q C -2.193 173.693 176.000 -0.191 0.000 1.028 462 Q CA -0.748 54.887 55.803 -0.280 0.000 0.836 462 Q CB 1.311 29.641 28.738 -0.680 0.000 1.414 462 Q HN 0.499 nan 8.270 nan 0.000 0.397 463 L N 2.634 123.780 121.223 -0.128 0.000 2.313 463 L HA 0.910 5.257 4.340 0.012 0.000 0.283 463 L C -1.663 175.168 176.870 -0.066 0.000 1.013 463 L CA -0.122 54.669 54.840 -0.082 0.000 0.816 463 L CB 1.636 43.660 42.059 -0.058 0.000 1.236 463 L HN 0.672 nan 8.230 nan 0.000 0.419 464 A N 6.565 129.358 122.820 -0.045 0.000 2.332 464 A HA 0.787 5.114 4.320 0.012 0.000 0.300 464 A C -1.228 176.352 177.584 -0.007 0.000 1.153 464 A CA -0.474 51.552 52.037 -0.019 0.000 0.764 464 A CB 0.604 19.606 19.000 0.003 0.000 1.174 464 A HN 0.721 nan 8.150 nan 0.000 0.467 465 L N 1.169 122.391 121.223 -0.002 0.000 2.286 465 L HA 0.767 5.114 4.340 0.012 0.000 0.265 465 L C 1.329 178.205 176.870 0.010 0.000 1.012 465 L CA -0.286 54.557 54.840 0.004 0.000 0.818 465 L CB 1.685 43.747 42.059 0.004 0.000 1.337 465 L HN 1.190 nan 8.230 nan 0.000 0.438 466 G N 0.376 109.184 108.800 0.014 0.000 2.225 466 G HA2 -0.199 3.768 3.960 0.012 0.000 0.267 466 G HA3 -0.199 3.768 3.960 0.012 0.000 0.267 466 G C 0.152 175.063 174.900 0.019 0.000 1.024 466 G CA -0.161 44.949 45.100 0.017 0.000 0.784 466 G HN 0.458 nan 8.290 nan 0.000 0.507 467 Q N -0.267 119.545 119.800 0.020 0.000 2.317 467 Q HA 0.383 4.731 4.340 0.012 0.000 0.229 467 Q C 0.769 176.785 176.000 0.027 0.000 0.984 467 Q CA -0.203 55.615 55.803 0.025 0.000 0.911 467 Q CB 0.796 29.551 28.738 0.028 0.000 1.217 467 Q HN 0.481 nan 8.270 nan 0.000 0.501 468 K N 2.125 122.543 120.400 0.031 0.000 2.436 468 K HA 0.112 4.440 4.320 0.012 0.000 0.275 468 K C -2.059 174.560 176.600 0.031 0.000 0.999 468 K CA -1.002 55.303 56.287 0.031 0.000 0.980 468 K CB -0.238 32.282 32.500 0.033 0.000 0.919 468 K HN 0.343 nan 8.250 nan 0.000 0.484 469 P HA -0.077 nan 4.420 nan 0.000 0.265 469 P C -0.519 176.797 177.300 0.027 0.000 1.193 469 P CA 0.283 63.399 63.100 0.027 0.000 0.765 469 P CB 0.470 32.188 31.700 0.030 0.000 0.823 470 M N 2.358 121.968 119.600 0.018 0.000 2.228 470 M HA 0.128 4.616 4.480 0.012 0.000 0.351 470 M C 1.155 177.469 176.300 0.023 0.000 1.233 470 M CA 0.435 55.744 55.300 0.015 0.000 1.129 470 M CB 0.111 32.701 32.600 -0.018 0.000 1.604 470 M HN 0.441 nan 8.290 nan 0.000 0.457 471 T N -0.761 113.811 114.554 0.029 0.000 2.937 471 T HA 0.685 5.042 4.350 0.012 0.000 0.283 471 T C 1.122 175.838 174.700 0.026 0.000 1.012 471 T CA -0.373 61.745 62.100 0.030 0.000 0.997 471 T CB 1.311 70.198 68.868 0.031 0.000 1.136 471 T HN 0.601 nan 8.240 nan 0.000 0.551 472 A N 0.441 123.278 122.820 0.027 0.000 1.902 472 A HA -0.064 4.263 4.320 0.012 0.000 0.217 472 A C 2.029 179.628 177.584 0.025 0.000 1.181 472 A CA 1.616 53.668 52.037 0.025 0.000 0.623 472 A CB -1.115 17.905 19.000 0.032 0.000 0.818 472 A HN 0.934 nan 8.150 nan 0.000 0.443 473 D N 0.224 120.642 120.400 0.030 0.000 2.123 473 D HA -0.150 4.497 4.640 0.012 0.000 0.196 473 D C 1.216 177.541 176.300 0.041 0.000 0.992 473 D CA 1.533 55.552 54.000 0.033 0.000 0.833 473 D CB -0.348 40.469 40.800 0.030 0.000 0.954 473 D HN 0.381 nan 8.370 nan 0.000 0.455 474 D N 0.383 120.813 120.400 0.050 0.000 2.123 474 D HA -0.112 4.535 4.640 0.012 0.000 0.196 474 D C 2.312 178.676 176.300 0.108 0.000 0.992 474 D CA 0.419 54.470 54.000 0.085 0.000 0.833 474 D CB -0.259 40.592 40.800 0.085 0.000 0.954 474 D HN 0.100 nan 8.370 nan 0.000 0.455 475 V N 0.961 120.898 119.914 0.039 0.000 2.307 475 V HA -0.184 3.943 4.120 0.012 0.000 0.245 475 V C 2.651 178.742 176.094 -0.005 0.000 1.045 475 V CA 1.026 63.320 62.300 -0.011 0.000 1.024 475 V CB -0.435 31.340 31.823 -0.079 0.000 0.651 475 V HN 0.179 nan 8.190 nan 0.000 0.449 476 L N -0.374 120.841 121.223 -0.013 0.000 2.131 476 L HA -0.224 4.123 4.340 0.012 0.000 0.210 476 L C 2.395 179.273 176.870 0.013 0.000 1.092 476 L CA 1.576 56.407 54.840 -0.016 0.000 0.759 476 L CB -0.477 41.595 42.059 0.021 0.000 0.903 476 L HN 0.414 nan 8.230 nan 0.000 0.435 477 Q N -1.942 117.881 119.800 0.038 0.000 2.360 477 Q HA -0.078 4.269 4.340 0.012 0.000 0.202 477 Q C 1.540 177.554 176.000 0.024 0.000 0.915 477 Q CA 0.146 55.965 55.803 0.026 0.000 0.943 477 Q CB 0.192 28.941 28.738 0.018 0.000 1.064 477 Q HN 0.456 nan 8.270 nan 0.000 0.511 478 Y N 0.575 120.843 120.300 -0.053 0.000 2.293 478 Y HA -0.085 4.472 4.550 0.012 0.000 0.291 478 Y C 1.574 177.425 175.900 -0.082 0.000 1.137 478 Y CA 1.768 59.833 58.100 -0.059 0.000 1.202 478 Y CB 0.209 38.632 38.460 -0.062 0.000 0.990 478 Y HN 0.245 nan 8.280 nan 0.000 0.537 479 G N -0.685 108.123 108.800 0.013 0.000 2.159 479 G HA2 -0.192 3.776 3.960 0.012 0.000 0.227 479 G HA3 -0.192 3.776 3.960 0.012 0.000 0.227 479 G C 0.200 175.090 174.900 -0.017 0.000 0.986 479 G CA -0.024 45.045 45.100 -0.051 0.000 0.651 479 G HN 0.731 nan 8.290 nan 0.000 0.523 480 A N 0.101 122.953 122.820 0.053 0.000 2.322 480 A HA 0.615 4.942 4.320 0.012 0.000 0.269 480 A C 1.199 178.765 177.584 -0.030 0.000 1.094 480 A CA 0.572 52.610 52.037 0.003 0.000 0.807 480 A CB 0.437 19.435 19.000 -0.003 0.000 1.047 480 A HN 0.152 nan 8.150 nan 0.000 0.487 481 D N 0.499 120.886 120.400 -0.023 0.000 2.117 481 D HA -0.022 4.625 4.640 0.012 0.000 0.198 481 D C 0.212 176.483 176.300 -0.048 0.000 0.982 481 D CA 1.462 55.451 54.000 -0.018 0.000 0.828 481 D CB 0.217 41.028 40.800 0.018 0.000 0.967 481 D HN 0.505 nan 8.370 nan 0.000 0.464 482 K N 0.056 120.421 120.400 -0.059 0.000 2.426 482 K HA 0.538 4.865 4.320 0.012 0.000 0.251 482 K C -1.152 175.360 176.600 -0.146 0.000 0.941 482 K CA -0.610 55.620 56.287 -0.096 0.000 0.808 482 K CB 3.535 36.057 32.500 0.038 0.000 1.265 482 K HN -0.273 nan 8.250 nan 0.000 0.432 483 V N 3.506 123.265 119.914 -0.258 0.000 2.656 483 V HA 0.503 4.631 4.120 0.012 0.000 0.307 483 V C -0.664 175.330 176.094 -0.166 0.000 1.051 483 V CA -0.833 61.331 62.300 -0.225 0.000 0.893 483 V CB 1.770 33.414 31.823 -0.298 0.000 0.999 483 V HN 0.620 nan 8.190 nan 0.000 0.426 484 I N 5.032 125.558 120.570 -0.073 0.000 2.406 484 I HA 0.448 4.626 4.170 0.012 0.000 0.290 484 I C -0.777 175.322 176.117 -0.029 0.000 0.999 484 I CA -0.544 60.752 61.300 -0.005 0.000 1.124 484 I CB 1.785 39.794 38.000 0.015 0.000 1.289 484 I HN 0.330 nan 8.210 nan 0.000 0.441 485 I N 5.836 126.402 120.570 -0.007 0.000 2.304 485 I HA 0.364 4.541 4.170 0.012 0.000 0.291 485 I C 0.553 176.645 176.117 -0.041 0.000 1.018 485 I CA -0.158 61.142 61.300 -0.001 0.000 1.260 485 I CB 1.189 39.248 38.000 0.098 0.000 1.390 485 I HN 0.654 nan 8.210 nan 0.000 0.475 486 A N 4.071 126.875 122.820 -0.026 0.000 3.253 486 A HA 0.337 4.664 4.320 0.012 0.000 0.290 486 A C 0.917 178.496 177.584 -0.008 0.000 0.950 486 A CA -0.347 51.675 52.037 -0.025 0.000 0.986 486 A CB -0.348 18.644 19.000 -0.013 0.000 1.104 486 A HN 0.706 nan 8.150 nan 0.000 0.481 487 T N -2.515 112.033 114.554 -0.010 0.000 3.169 487 T HA 0.457 4.814 4.350 0.012 0.000 0.250 487 T C 1.192 175.890 174.700 -0.003 0.000 1.111 487 T CA 0.730 62.834 62.100 0.007 0.000 1.010 487 T CB -0.293 68.590 68.868 0.025 0.000 0.984 487 T HN 2.037 nan 8.240 nan 0.000 0.537 488 G N 0.955 109.740 108.800 -0.025 0.000 2.693 488 G HA2 0.306 4.274 3.960 0.012 0.000 0.226 488 G HA3 0.306 4.274 3.960 0.012 0.000 0.226 488 G C -0.271 174.564 174.900 -0.109 0.000 1.354 488 G CA -0.447 44.619 45.100 -0.056 0.000 0.873 488 G HN 1.275 nan 8.290 nan 0.000 0.562 489 A N -0.698 122.010 122.820 -0.187 0.000 2.530 489 A HA 1.017 5.344 4.320 0.012 0.000 0.288 489 A C -0.136 177.245 177.584 -0.339 0.000 1.172 489 A CA -0.394 51.469 52.037 -0.289 0.000 0.733 489 A CB 1.772 20.548 19.000 -0.373 0.000 1.320 489 A HN 1.113 nan 8.150 nan 0.000 0.419 490 R N -1.142 119.029 120.500 -0.549 0.000 2.808 490 R HA 0.330 4.678 4.340 0.012 0.000 0.272 490 R C -1.776 174.195 176.300 -0.549 0.000 0.995 490 R CA -0.404 55.450 56.100 -0.410 0.000 0.917 490 R CB 0.838 31.003 30.300 -0.224 0.000 1.217 490 R HN 0.768 nan 8.270 nan 0.000 0.471 491 W N 1.357 122.549 121.300 -0.180 0.000 2.190 491 W HA 0.167 4.834 4.660 0.012 0.000 0.330 491 W C 0.748 177.288 176.519 0.035 0.000 1.299 491 W CA 0.133 57.425 57.345 -0.090 0.000 1.215 491 W CB 0.253 29.681 29.460 -0.053 0.000 1.147 491 W HN 0.234 nan 8.180 nan 0.000 0.563 492 N N 1.069 119.961 118.700 0.320 0.000 2.492 492 N HA 0.010 4.757 4.740 0.012 0.000 0.260 492 N C 0.981 176.637 175.510 0.243 0.000 1.215 492 N CA 0.479 53.733 53.050 0.340 0.000 0.923 492 N CB 0.824 39.467 38.487 0.261 0.000 1.092 492 N HN 0.476 nan 8.380 nan 0.000 0.448 493 T N -3.397 111.265 114.554 0.181 0.000 3.054 493 T HA 0.057 4.414 4.350 0.012 0.000 0.255 493 T C 0.278 175.023 174.700 0.074 0.000 1.035 493 T CA -0.168 62.001 62.100 0.115 0.000 0.941 493 T CB 0.021 68.950 68.868 0.101 0.000 1.026 493 T HN 0.495 nan 8.240 nan 0.000 0.533 494 D N 0.007 120.451 120.400 0.073 0.000 2.513 494 D HA 0.327 4.974 4.640 0.012 0.000 0.222 494 D C 1.477 177.817 176.300 0.067 0.000 1.210 494 D CA 0.052 54.086 54.000 0.056 0.000 0.825 494 D CB -0.248 40.575 40.800 0.038 0.000 1.037 494 D HN 0.416 nan 8.370 nan 0.000 0.506 495 G N 0.020 108.872 108.800 0.086 0.000 2.176 495 G HA2 -0.279 3.688 3.960 0.012 0.000 0.253 495 G HA3 -0.279 3.688 3.960 0.012 0.000 0.253 495 G C 0.466 175.458 174.900 0.153 0.000 0.979 495 G CA 0.206 45.367 45.100 0.102 0.000 0.641 495 G HN 0.424 nan 8.290 nan 0.000 0.530 496 T N 1.360 115.994 114.554 0.133 0.000 2.934 496 T HA 0.441 4.798 4.350 0.012 0.000 0.306 496 T C 0.400 175.194 174.700 0.156 0.000 1.042 496 T CA 1.077 63.257 62.100 0.133 0.000 1.145 496 T CB 0.614 69.545 68.868 0.106 0.000 0.982 496 T HN 1.178 nan 8.240 nan 0.000 0.544 497 N N -0.372 118.408 118.700 0.134 0.000 2.823 497 N HA 0.255 5.003 4.740 0.012 0.000 0.251 497 N C 0.825 176.328 175.510 -0.011 0.000 1.392 497 N CA -0.869 52.236 53.050 0.092 0.000 0.864 497 N CB 0.235 38.810 38.487 0.148 0.000 1.481 497 N HN 0.537 nan 8.380 nan 0.000 0.508 498 C N -0.637 118.629 119.300 -0.056 0.000 2.456 498 C HA 0.217 4.684 4.460 0.012 0.000 0.279 498 C C 1.827 176.604 174.990 -0.355 0.000 1.427 498 C CA -0.163 58.809 59.018 -0.077 0.000 1.778 498 C CB -1.715 26.023 27.740 -0.002 0.000 1.842 498 C HN 0.669 nan 8.230 nan 0.000 0.531 499 L N 1.965 122.946 121.223 -0.403 0.000 2.095 499 L HA -0.003 4.344 4.340 0.012 0.000 0.204 499 L C 2.897 179.514 176.870 -0.420 0.000 1.080 499 L CA 2.169 56.757 54.840 -0.421 0.000 0.759 499 L CB -0.991 40.757 42.059 -0.518 0.000 0.914 499 L HN 0.633 nan 8.230 nan 0.000 0.439 500 T N -6.621 107.726 114.554 -0.345 0.000 2.975 500 T HA 0.064 4.421 4.350 0.012 0.000 0.257 500 T C 0.755 175.348 174.700 -0.178 0.000 1.003 500 T CA -0.212 61.767 62.100 -0.201 0.000 0.932 500 T CB 0.074 68.937 68.868 -0.010 0.000 1.087 500 T HN 0.298 nan 8.240 nan 0.000 0.512 501 H N 0.876 119.959 119.070 0.022 0.000 3.010 501 H HA -0.100 4.463 4.556 0.012 0.000 0.272 501 H C -0.891 174.460 175.328 0.038 0.000 1.151 501 H CA 1.351 57.414 56.048 0.025 0.000 1.159 501 H CB -1.976 27.794 29.762 0.015 0.000 1.295 501 H HN 0.514 nan 8.280 nan 0.000 0.344 502 D N -0.196 120.271 120.400 0.111 0.000 2.477 502 D HA 0.367 5.014 4.640 0.012 0.000 0.234 502 D C -2.214 174.144 176.300 0.096 0.000 1.048 502 D CA -1.744 52.313 54.000 0.094 0.000 0.959 502 D CB 1.886 42.732 40.800 0.076 0.000 1.408 502 D HN -0.094 nan 8.370 nan 0.000 0.496 503 P HA 0.165 nan 4.420 nan 0.000 0.270 503 P C -0.287 177.064 177.300 0.085 0.000 1.227 503 P CA 0.012 63.158 63.100 0.077 0.000 0.788 503 P CB 0.676 32.409 31.700 0.054 0.000 0.926 504 I N 2.542 123.160 120.570 0.080 0.000 2.359 504 I HA 0.264 4.441 4.170 0.012 0.000 0.294 504 I C -2.093 174.055 176.117 0.053 0.000 0.987 504 I CA -2.648 58.693 61.300 0.068 0.000 1.225 504 I CB 1.429 39.451 38.000 0.037 0.000 1.366 504 I HN 0.141 nan 8.210 nan 0.000 0.466 505 P HA 0.091 nan 4.420 nan 0.000 0.263 505 P C 0.675 178.014 177.300 0.064 0.000 1.195 505 P CA 0.624 63.755 63.100 0.052 0.000 0.762 505 P CB 0.566 32.294 31.700 0.048 0.000 0.799 506 G N 2.297 111.136 108.800 0.065 0.000 2.176 506 G HA2 -0.152 3.815 3.960 0.012 0.000 0.232 506 G HA3 -0.152 3.815 3.960 0.012 0.000 0.232 506 G C 0.351 175.295 174.900 0.074 0.000 0.986 506 G CA -0.089 45.060 45.100 0.081 0.000 0.643 506 G HN 0.833 nan 8.290 nan 0.000 0.522 507 A N 0.250 123.103 122.820 0.054 0.000 2.366 507 A HA 0.615 4.943 4.320 0.012 0.000 0.272 507 A C -0.013 177.596 177.584 0.041 0.000 1.135 507 A CA 0.685 52.745 52.037 0.039 0.000 0.804 507 A CB 0.755 19.773 19.000 0.029 0.000 1.064 507 A HN 0.831 nan 8.150 nan 0.000 0.499 508 D N 1.476 121.898 120.400 0.036 0.000 2.301 508 D HA 0.276 4.923 4.640 0.012 0.000 0.203 508 D C 0.190 176.509 176.300 0.031 0.000 1.300 508 D CA 0.262 54.284 54.000 0.037 0.000 0.899 508 D CB 0.709 41.533 40.800 0.040 0.000 1.597 508 D HN 0.459 nan 8.370 nan 0.000 0.538 509 A N 2.263 125.102 122.820 0.032 0.000 2.235 509 A HA 0.042 4.369 4.320 0.012 0.000 0.208 509 A C 1.775 179.375 177.584 0.026 0.000 1.172 509 A CA 1.156 53.207 52.037 0.024 0.000 0.786 509 A CB -0.233 18.785 19.000 0.031 0.000 0.804 509 A HN 0.519 nan 8.150 nan 0.000 0.479 510 S N -0.571 115.148 115.700 0.031 0.000 2.522 510 S HA 0.196 4.673 4.470 0.012 0.000 0.227 510 S C 0.590 175.207 174.600 0.028 0.000 0.986 510 S CA -0.194 58.024 58.200 0.029 0.000 0.929 510 S CB -0.557 62.661 63.200 0.030 0.000 0.769 510 S HN 0.405 nan 8.310 nan 0.000 0.529 511 L N 2.261 123.503 121.223 0.032 0.000 2.417 511 L HA 0.294 4.642 4.340 0.012 0.000 0.268 511 L C -1.161 175.731 176.870 0.037 0.000 1.158 511 L CA -2.011 52.852 54.840 0.038 0.000 0.819 511 L CB 0.590 42.680 42.059 0.052 0.000 1.112 511 L HN 0.018 nan 8.230 nan 0.000 0.458 512 P HA -0.134 nan 4.420 nan 0.000 0.223 512 P C 0.339 177.667 177.300 0.046 0.000 1.151 512 P CA 0.957 64.078 63.100 0.035 0.000 0.787 512 P CB 0.055 31.774 31.700 0.031 0.000 0.788 513 D N -1.540 118.907 120.400 0.077 0.000 2.388 513 D HA 0.041 4.689 4.640 0.012 0.000 0.221 513 D C 0.235 176.582 176.300 0.077 0.000 1.133 513 D CA -0.078 53.997 54.000 0.125 0.000 0.831 513 D CB -0.132 40.807 40.800 0.231 0.000 0.962 513 D HN 0.191 nan 8.370 nan 0.000 0.502 514 Q N -0.136 119.673 119.800 0.014 0.000 2.372 514 Q HA 0.659 5.006 4.340 0.012 0.000 0.273 514 Q C -1.288 174.679 176.000 -0.055 0.000 1.078 514 Q CA -0.922 54.845 55.803 -0.060 0.000 0.806 514 Q CB 2.671 31.386 28.738 -0.038 0.000 1.332 514 Q HN 0.031 nan 8.270 nan 0.000 0.435 515 L N 0.441 121.609 121.223 -0.091 0.000 2.409 515 L HA 0.553 4.901 4.340 0.012 0.000 0.262 515 L C 0.049 176.869 176.870 -0.083 0.000 0.992 515 L CA -0.695 54.099 54.840 -0.076 0.000 0.817 515 L CB 2.164 44.165 42.059 -0.095 0.000 1.350 515 L HN 0.706 nan 8.230 nan 0.000 0.411 516 T N -2.293 112.230 114.554 -0.053 0.000 2.881 516 T HA 0.444 4.801 4.350 0.012 0.000 0.278 516 T C -2.137 172.476 174.700 -0.146 0.000 0.982 516 T CA -1.828 60.236 62.100 -0.061 0.000 0.989 516 T CB 1.328 70.219 68.868 0.037 0.000 1.058 516 T HN 0.344 nan 8.240 nan 0.000 0.529 517 P HA -0.102 nan 4.420 nan 0.000 0.216 517 P C 1.246 178.443 177.300 -0.172 0.000 1.153 517 P CA 1.193 64.068 63.100 -0.374 0.000 0.858 517 P CB 0.021 31.201 31.700 -0.866 0.000 0.789 518 E N -0.611 119.554 120.200 -0.058 0.000 2.077 518 E HA -0.197 4.160 4.350 0.012 0.000 0.193 518 E C 2.178 178.774 176.600 -0.007 0.000 0.989 518 E CA 1.164 57.574 56.400 0.017 0.000 0.800 518 E CB -0.679 29.073 29.700 0.087 0.000 0.746 518 E HN 0.388 nan 8.360 nan 0.000 0.452 519 Q N 0.030 119.820 119.800 -0.017 0.000 2.084 519 Q HA -0.119 4.229 4.340 0.012 0.000 0.202 519 Q C 2.293 178.267 176.000 -0.044 0.000 0.978 519 Q CA 1.358 57.148 55.803 -0.021 0.000 0.844 519 Q CB -0.043 28.684 28.738 -0.018 0.000 0.898 519 Q HN 0.166 nan 8.270 nan 0.000 0.426 520 V N 0.910 120.778 119.914 -0.077 0.000 2.295 520 V HA -0.293 3.835 4.120 0.012 0.000 0.246 520 V C 2.169 178.221 176.094 -0.071 0.000 1.049 520 V CA 1.854 64.099 62.300 -0.092 0.000 1.024 520 V CB -0.472 31.269 31.823 -0.136 0.000 0.648 520 V HN 0.422 nan 8.190 nan 0.000 0.447 521 M N -0.600 118.960 119.600 -0.068 0.000 2.229 521 M HA -0.150 4.338 4.480 0.012 0.000 0.264 521 M C 1.947 178.231 176.300 -0.026 0.000 1.063 521 M CA 1.505 56.776 55.300 -0.048 0.000 1.114 521 M CB -0.605 31.971 32.600 -0.039 0.000 1.387 521 M HN 0.310 nan 8.290 nan 0.000 0.420 522 D N 0.214 120.605 120.400 -0.015 0.000 2.182 522 D HA -0.098 4.549 4.640 0.012 0.000 0.201 522 D C 1.648 177.944 176.300 -0.007 0.000 0.986 522 D CA 1.795 55.792 54.000 -0.004 0.000 0.847 522 D CB -0.155 40.648 40.800 0.005 0.000 0.942 522 D HN 0.566 nan 8.370 nan 0.000 0.467 523 G N -0.245 108.546 108.800 -0.014 0.000 2.179 523 G HA2 -0.350 3.617 3.960 0.012 0.000 0.260 523 G HA3 -0.350 3.617 3.960 0.012 0.000 0.260 523 G C 1.415 176.313 174.900 -0.002 0.000 0.977 523 G CA 0.867 45.961 45.100 -0.010 0.000 0.641 523 G HN 0.344 nan 8.290 nan 0.000 0.533 524 K N -0.363 120.036 120.400 -0.001 0.000 2.168 524 K HA 0.266 4.593 4.320 0.012 0.000 0.201 524 K C 1.297 177.900 176.600 0.004 0.000 1.049 524 K CA 1.014 57.304 56.287 0.004 0.000 0.974 524 K CB 0.035 32.539 32.500 0.007 0.000 0.792 524 K HN 0.596 nan 8.250 nan 0.000 0.463 525 K N 2.036 122.436 120.400 0.000 0.000 2.412 525 K HA 0.013 4.340 4.320 0.012 0.000 0.281 525 K C -0.372 176.228 176.600 0.001 0.000 1.027 525 K CA 0.026 56.313 56.287 -0.000 0.000 0.989 525 K CB 0.382 32.878 32.500 -0.007 0.000 0.935 525 K HN -0.095 nan 8.250 nan 0.000 0.475 526 K N 3.893 124.299 120.400 0.010 0.000 2.326 526 K HA 0.177 4.504 4.320 0.012 0.000 0.275 526 K C 0.027 176.638 176.600 0.018 0.000 1.018 526 K CA 0.050 56.350 56.287 0.022 0.000 0.962 526 K CB 0.552 33.069 32.500 0.027 0.000 0.953 526 K HN 0.526 nan 8.250 nan 0.000 0.475 527 I N 1.111 121.703 120.570 0.038 0.000 2.465 527 I HA 0.227 4.404 4.170 0.012 0.000 0.291 527 I C 1.001 177.188 176.117 0.115 0.000 1.014 527 I CA -0.715 60.590 61.300 0.009 0.000 1.093 527 I CB 2.007 39.916 38.000 -0.150 0.000 1.267 527 I HN 0.578 nan 8.210 nan 0.000 0.431 528 G N 3.253 112.104 108.800 0.085 0.000 2.653 528 G HA2 0.101 4.069 3.960 0.012 0.000 0.265 528 G HA3 0.101 4.069 3.960 0.012 0.000 0.265 528 G C 0.631 175.676 174.900 0.243 0.000 1.237 528 G CA -0.155 45.025 45.100 0.134 0.000 0.946 528 G HN 0.647 nan 8.290 nan 0.000 0.522 529 K N -0.412 120.097 120.400 0.181 0.000 1.984 529 K HA 0.007 4.334 4.320 0.012 0.000 0.209 529 K C 1.290 178.007 176.600 0.194 0.000 1.046 529 K CA 0.851 57.248 56.287 0.183 0.000 0.934 529 K CB -0.149 32.391 32.500 0.066 0.000 0.717 529 K HN 0.371 nan 8.250 nan 0.000 0.438 530 R N 0.508 121.084 120.500 0.127 0.000 2.216 530 R HA 0.285 4.632 4.340 0.012 0.000 0.332 530 R C -1.174 175.191 176.300 0.109 0.000 1.056 530 R CA -0.362 55.801 56.100 0.106 0.000 0.901 530 R CB 1.484 31.838 30.300 0.090 0.000 1.039 530 R HN -0.053 nan 8.270 nan 0.000 0.456 531 V N 4.488 124.437 119.914 0.060 0.000 2.459 531 V HA 0.334 4.461 4.120 0.012 0.000 0.295 531 V C -0.190 175.886 176.094 -0.031 0.000 1.029 531 V CA -0.836 61.451 62.300 -0.021 0.000 0.874 531 V CB 1.991 33.739 31.823 -0.124 0.000 0.985 531 V HN 0.413 nan 8.190 nan 0.000 0.438 532 V N 6.270 126.133 119.914 -0.085 0.000 2.398 532 V HA 0.490 4.618 4.120 0.012 0.000 0.286 532 V C -0.102 175.882 176.094 -0.184 0.000 1.026 532 V CA -0.413 61.819 62.300 -0.113 0.000 0.868 532 V CB 1.747 33.514 31.823 -0.093 0.000 0.982 532 V HN 0.662 nan 8.190 nan 0.000 0.443 533 I N 5.600 126.086 120.570 -0.140 0.000 2.321 533 I HA 0.348 4.525 4.170 0.012 0.000 0.291 533 I C -0.572 175.469 176.117 -0.126 0.000 0.998 533 I CA -0.588 60.622 61.300 -0.150 0.000 1.227 533 I CB 1.614 39.534 38.000 -0.133 0.000 1.368 533 I HN 0.404 nan 8.210 nan 0.000 0.466 534 L N 8.428 129.568 121.223 -0.138 0.000 2.265 534 L HA 0.409 4.756 4.340 0.012 0.000 0.289 534 L C -0.394 176.473 176.870 -0.005 0.000 1.033 534 L CA 0.219 54.996 54.840 -0.104 0.000 0.814 534 L CB 0.651 42.600 42.059 -0.184 0.000 1.203 534 L HN 0.590 nan 8.230 nan 0.000 0.423 535 N N 4.007 122.751 118.700 0.073 0.000 2.372 535 N HA 0.590 5.338 4.740 0.012 0.000 0.285 535 N C -0.621 175.012 175.510 0.205 0.000 1.008 535 N CA -0.006 53.106 53.050 0.103 0.000 0.880 535 N CB 1.954 40.464 38.487 0.039 0.000 1.239 535 N HN 0.740 nan 8.380 nan 0.000 0.484 536 A N 2.762 125.694 122.820 0.186 0.000 2.610 536 A HA 0.148 4.475 4.320 0.012 0.000 0.291 536 A C -0.328 177.308 177.584 0.087 0.000 1.116 536 A CA -0.397 51.691 52.037 0.085 0.000 0.963 536 A CB 0.106 19.110 19.000 0.007 0.000 1.220 536 A HN 0.739 nan 8.150 nan 0.000 0.530 537 D N 0.113 120.588 120.400 0.125 0.000 2.362 537 D HA 0.275 4.922 4.640 0.012 0.000 0.247 537 D C 0.541 176.922 176.300 0.134 0.000 1.050 537 D CA 0.406 54.493 54.000 0.145 0.000 0.839 537 D CB 2.006 42.951 40.800 0.241 0.000 1.283 537 D HN 0.072 nan 8.370 nan 0.000 0.477 538 T N 0.185 114.837 114.554 0.164 0.000 3.105 538 T HA 0.095 4.452 4.350 0.012 0.000 0.253 538 T C 0.990 175.877 174.700 0.311 0.000 1.047 538 T CA -0.131 62.095 62.100 0.210 0.000 0.944 538 T CB -0.226 68.785 68.868 0.238 0.000 1.016 538 T HN 0.511 nan 8.240 nan 0.000 0.544 539 Y N 0.718 121.083 120.300 0.107 0.000 3.252 539 Y HA 0.409 4.966 4.550 0.012 0.000 0.369 539 Y C 1.286 177.257 175.900 0.118 0.000 1.223 539 Y CA -1.038 57.162 58.100 0.167 0.000 1.036 539 Y CB 0.562 39.071 38.460 0.082 0.000 1.152 539 Y HN 0.105 nan 8.280 nan 0.000 0.885 540 F N -1.052 118.878 119.950 -0.032 0.000 2.714 540 F HA 0.146 4.680 4.527 0.012 0.000 0.294 540 F C 1.741 177.445 175.800 -0.160 0.000 1.120 540 F CA 0.097 57.995 58.000 -0.169 0.000 1.398 540 F CB -0.425 38.307 39.000 -0.446 0.000 1.120 540 F HN 0.246 nan 8.300 nan 0.000 0.589 541 M N 2.514 121.735 119.600 -0.631 0.000 2.065 541 M HA -0.044 4.443 4.480 0.012 0.000 0.259 541 M C 2.364 178.496 176.300 -0.280 0.000 1.069 541 M CA 2.120 57.139 55.300 -0.469 0.000 1.110 541 M CB -0.984 31.195 32.600 -0.701 0.000 1.328 541 M HN 0.286 nan 8.290 nan 0.000 0.405 542 A N 0.388 123.072 122.820 -0.226 0.000 1.855 542 A HA -0.055 4.272 4.320 0.012 0.000 0.215 542 A C -0.264 177.252 177.584 -0.114 0.000 1.191 542 A CA 1.620 53.557 52.037 -0.168 0.000 0.613 542 A CB -2.346 16.587 19.000 -0.112 0.000 0.829 542 A HN 0.484 nan 8.150 nan 0.000 0.442 543 P HA -0.125 nan 4.420 nan 0.000 0.216 543 P C 1.558 178.814 177.300 -0.073 0.000 1.153 543 P CA 1.935 64.999 63.100 -0.060 0.000 0.858 543 P CB -0.260 31.423 31.700 -0.028 0.000 0.789 544 S N -0.183 115.476 115.700 -0.068 0.000 2.368 544 S HA -0.038 4.439 4.470 0.012 0.000 0.224 544 S C 2.037 176.568 174.600 -0.116 0.000 1.029 544 S CA 0.931 59.074 58.200 -0.096 0.000 0.988 544 S CB -1.028 62.133 63.200 -0.066 0.000 0.838 544 S HN 0.124 nan 8.310 nan 0.000 0.462 545 L N 1.200 122.345 121.223 -0.131 0.000 2.093 545 L HA -0.095 4.252 4.340 0.012 0.000 0.208 545 L C 2.818 179.616 176.870 -0.120 0.000 1.085 545 L CA 1.091 55.843 54.840 -0.146 0.000 0.755 545 L CB -0.753 41.189 42.059 -0.195 0.000 0.904 545 L HN 0.317 nan 8.230 nan 0.000 0.435 546 A N 0.070 122.826 122.820 -0.108 0.000 1.877 546 A HA -0.280 4.048 4.320 0.012 0.000 0.216 546 A C 2.265 179.809 177.584 -0.066 0.000 1.186 546 A CA 1.978 53.965 52.037 -0.083 0.000 0.620 546 A CB -0.589 18.366 19.000 -0.074 0.000 0.822 546 A HN 0.480 nan 8.150 nan 0.000 0.443 547 E N -0.043 120.112 120.200 -0.074 0.000 2.049 547 E HA -0.294 4.064 4.350 0.012 0.000 0.198 547 E C 2.126 178.688 176.600 -0.062 0.000 1.007 547 E CA 1.796 58.154 56.400 -0.070 0.000 0.809 547 E CB -0.211 29.438 29.700 -0.086 0.000 0.749 547 E HN 0.610 nan 8.360 nan 0.000 0.450 548 K N 0.346 120.701 120.400 -0.076 0.000 2.044 548 K HA -0.200 4.127 4.320 0.012 0.000 0.210 548 K C 2.316 178.906 176.600 -0.017 0.000 1.049 548 K CA 1.756 58.005 56.287 -0.062 0.000 0.927 548 K CB -0.227 32.223 32.500 -0.083 0.000 0.713 548 K HN 0.217 nan 8.250 nan 0.000 0.443 549 L N 0.327 121.539 121.223 -0.018 0.000 2.056 549 L HA -0.116 4.232 4.340 0.012 0.000 0.207 549 L C 2.702 179.655 176.870 0.138 0.000 1.078 549 L CA 1.162 56.038 54.840 0.060 0.000 0.749 549 L CB -0.487 41.525 42.059 -0.079 0.000 0.901 549 L HN 0.316 nan 8.230 nan 0.000 0.433 550 A N -0.526 122.323 122.820 0.049 0.000 1.930 550 A HA -0.157 4.170 4.320 0.012 0.000 0.217 550 A C 2.334 179.927 177.584 0.014 0.000 1.175 550 A CA 2.053 54.113 52.037 0.040 0.000 0.627 550 A CB -0.822 18.180 19.000 0.004 0.000 0.815 550 A HN 0.362 nan 8.150 nan 0.000 0.443 551 T N 0.297 114.848 114.554 -0.004 0.000 2.881 551 T HA 0.037 4.394 4.350 0.012 0.000 0.270 551 T C 1.777 176.467 174.700 -0.015 0.000 1.068 551 T CA 1.254 63.343 62.100 -0.019 0.000 1.131 551 T CB -0.246 68.602 68.868 -0.033 0.000 0.871 551 T HN 0.540 nan 8.240 nan 0.000 0.479 552 A N 0.219 123.046 122.820 0.011 0.000 2.278 552 A HA 0.553 4.880 4.320 0.012 0.000 0.212 552 A C 1.839 179.351 177.584 -0.120 0.000 1.213 552 A CA 0.643 52.673 52.037 -0.012 0.000 0.840 552 A CB -0.678 18.357 19.000 0.058 0.000 0.866 552 A HN 0.654 nan 8.150 nan 0.000 0.489 553 G N -1.292 107.449 108.800 -0.099 0.000 2.176 553 G HA2 -0.192 3.775 3.960 0.012 0.000 0.232 553 G HA3 -0.192 3.775 3.960 0.012 0.000 0.232 553 G C 0.102 174.878 174.900 -0.206 0.000 0.986 553 G CA 0.114 45.121 45.100 -0.154 0.000 0.643 553 G HN 0.664 nan 8.290 nan 0.000 0.522 554 H N 0.915 119.977 119.070 -0.014 0.000 2.615 554 H HA 0.338 4.901 4.556 0.012 0.000 0.363 554 H C 0.207 175.531 175.328 -0.006 0.000 1.148 554 H CA 0.244 56.285 56.048 -0.011 0.000 1.401 554 H CB 0.735 30.486 29.762 -0.018 0.000 1.461 554 H HN 0.422 nan 8.280 nan 0.000 0.588 555 E N 1.730 122.005 120.200 0.124 0.000 2.089 555 E HA 0.263 4.620 4.350 0.012 0.000 0.284 555 E C -0.709 175.930 176.600 0.065 0.000 1.023 555 E CA -0.447 55.995 56.400 0.071 0.000 0.819 555 E CB 1.139 30.866 29.700 0.044 0.000 1.076 555 E HN 0.172 nan 8.360 nan 0.000 0.396 556 V N 3.341 123.281 119.914 0.044 0.000 2.459 556 V HA 0.325 4.452 4.120 0.012 0.000 0.295 556 V C 0.078 176.172 176.094 -0.000 0.000 1.029 556 V CA -0.587 61.721 62.300 0.013 0.000 0.874 556 V CB 1.947 33.767 31.823 -0.003 0.000 0.985 556 V HN 0.627 nan 8.190 nan 0.000 0.438 557 T N 5.889 120.435 114.554 -0.013 0.000 2.812 557 T HA 0.630 4.988 4.350 0.012 0.000 0.282 557 T C -0.358 174.318 174.700 -0.040 0.000 0.990 557 T CA -0.178 61.910 62.100 -0.019 0.000 0.960 557 T CB 1.073 69.935 68.868 -0.010 0.000 0.948 557 T HN 0.403 nan 8.240 nan 0.000 0.438 558 I N 3.163 123.710 120.570 -0.039 0.000 2.312 558 I HA 0.359 4.536 4.170 0.012 0.000 0.290 558 I C -0.282 175.814 176.117 -0.035 0.000 1.008 558 I CA -0.916 60.357 61.300 -0.044 0.000 1.226 558 I CB 1.367 39.343 38.000 -0.040 0.000 1.371 558 I HN 0.245 nan 8.210 nan 0.000 0.468 559 V N 5.353 125.241 119.914 -0.043 0.000 2.348 559 V HA 0.242 4.369 4.120 0.012 0.000 0.270 559 V C 0.247 176.355 176.094 0.024 0.000 1.037 559 V CA -0.158 62.124 62.300 -0.030 0.000 0.872 559 V CB 1.206 32.986 31.823 -0.071 0.000 1.002 559 V HN 0.764 nan 8.190 nan 0.000 0.464 560 S N 3.471 119.207 115.700 0.060 0.000 2.498 560 S HA 0.556 5.033 4.470 0.012 0.000 0.317 560 S C 1.065 175.731 174.600 0.109 0.000 1.090 560 S CA 0.011 58.267 58.200 0.093 0.000 1.089 560 S CB 1.427 64.660 63.200 0.056 0.000 0.997 560 S HN 0.914 nan 8.310 nan 0.000 0.470 561 G N 2.934 111.826 108.800 0.152 0.000 2.920 561 G HA2 0.277 4.245 3.960 0.012 0.000 0.208 561 G HA3 0.277 4.245 3.960 0.012 0.000 0.208 561 G C 0.413 175.243 174.900 -0.116 0.000 1.159 561 G CA 0.728 45.806 45.100 -0.036 0.000 0.784 561 G HN 0.909 nan 8.290 nan 0.000 0.535 562 V N -4.559 115.347 119.914 -0.013 0.000 3.155 562 V HA 0.499 4.626 4.120 0.012 0.000 0.313 562 V C -0.252 175.922 176.094 0.133 0.000 1.162 562 V CA -1.682 60.644 62.300 0.044 0.000 1.048 562 V CB 1.514 33.366 31.823 0.048 0.000 1.092 562 V HN 0.179 nan 8.190 nan 0.000 0.447 563 H N 1.817 120.938 119.070 0.085 0.000 3.017 563 H HA 0.243 4.806 4.556 0.011 0.000 0.276 563 H C -0.332 175.076 175.328 0.133 0.000 1.062 563 H CA -0.366 55.753 56.048 0.118 0.000 1.486 563 H CB 1.154 30.991 29.762 0.125 0.000 1.507 563 H HN 0.714 nan 8.280 nan 0.000 0.508 564 L N 5.359 126.510 121.223 -0.121 0.000 2.559 564 L HA 0.080 4.427 4.340 0.012 0.000 0.274 564 L C 0.915 177.757 176.870 -0.046 0.000 1.205 564 L CA 1.136 55.941 54.840 -0.057 0.000 0.907 564 L CB -0.025 42.006 42.059 -0.047 0.000 1.153 564 L HN 0.889 nan 8.230 nan 0.000 0.490 565 A N 3.162 126.023 122.820 0.068 0.000 2.826 565 A HA -0.331 3.996 4.320 0.012 0.000 0.274 565 A C 1.594 179.259 177.584 0.134 0.000 1.443 565 A CA 1.242 53.371 52.037 0.153 0.000 0.833 565 A CB -2.690 16.380 19.000 0.117 0.000 1.023 565 A HN 1.057 nan 8.150 nan 0.000 0.600 566 N N -1.146 117.639 118.700 0.141 0.000 2.061 566 N HA -0.212 4.536 4.740 0.012 0.000 0.193 566 N C 1.331 176.862 175.510 0.034 0.000 1.030 566 N CA 2.557 55.727 53.050 0.201 0.000 0.856 566 N CB -0.352 38.370 38.487 0.391 0.000 1.023 566 N HN 0.762 nan 8.380 nan 0.000 0.424 567 Y N 0.320 120.675 120.300 0.092 0.000 2.352 567 Y HA -0.015 4.542 4.550 0.012 0.000 0.292 567 Y C 1.909 177.850 175.900 0.068 0.000 1.136 567 Y CA 1.206 59.372 58.100 0.110 0.000 1.227 567 Y CB -0.045 38.416 38.460 0.002 0.000 0.991 567 Y HN 0.172 nan 8.280 nan 0.000 0.545 568 M N -1.086 118.652 119.600 0.230 0.000 2.549 568 M HA -0.216 4.271 4.480 0.012 0.000 0.260 568 M C 1.594 177.902 176.300 0.014 0.000 1.076 568 M CA 0.845 56.272 55.300 0.211 0.000 1.090 568 M CB -0.313 32.471 32.600 0.307 0.000 1.418 568 M HN 0.309 nan 8.290 nan 0.000 0.486 569 H N -0.214 118.721 119.070 -0.225 0.000 2.387 569 H HA -0.099 4.464 4.556 0.011 0.000 0.299 569 H C 1.876 177.011 175.328 -0.323 0.000 1.090 569 H CA 1.700 57.508 56.048 -0.401 0.000 1.332 569 H CB -0.395 28.905 29.762 -0.771 0.000 1.386 569 H HN 0.470 nan 8.280 nan 0.000 0.516 570 F N 0.544 120.476 119.950 -0.028 0.000 2.293 570 F HA -0.092 4.443 4.527 0.013 0.000 0.297 570 F C 2.637 178.362 175.800 -0.125 0.000 1.089 570 F CA 1.050 58.960 58.000 -0.151 0.000 1.377 570 F CB -0.257 38.474 39.000 -0.448 0.000 1.051 570 F HN 0.107 nan 8.300 nan 0.000 0.511 571 T N -1.414 113.172 114.554 0.052 0.000 3.160 571 T HA 0.053 4.410 4.350 0.012 0.000 0.257 571 T C 1.060 175.771 174.700 0.019 0.000 1.147 571 T CA 0.391 62.542 62.100 0.086 0.000 1.064 571 T CB -0.775 68.239 68.868 0.243 0.000 0.949 571 T HN 0.391 nan 8.240 nan 0.000 0.526 572 L N -1.213 120.000 121.223 -0.017 0.000 4.884 572 L HA -0.254 4.093 4.340 0.012 0.000 0.430 572 L C 1.351 178.255 176.870 0.056 0.000 1.087 572 L CA 1.326 56.118 54.840 -0.079 0.000 1.033 572 L CB -2.329 39.512 42.059 -0.364 0.000 2.030 572 L HN 0.367 nan 8.230 nan 0.000 0.762 573 E N -0.607 119.691 120.200 0.164 0.000 2.299 573 E HA -0.120 4.237 4.350 0.012 0.000 0.193 573 E C 1.711 178.446 176.600 0.226 0.000 0.998 573 E CA 0.903 57.481 56.400 0.297 0.000 0.851 573 E CB 0.011 29.910 29.700 0.333 0.000 0.795 573 E HN 0.637 nan 8.360 nan 0.000 0.492 574 Y N 2.037 122.350 120.300 0.020 0.000 2.097 574 Y HA -0.190 4.367 4.550 0.011 0.000 0.282 574 Y C -0.906 174.958 175.900 -0.060 0.000 1.152 574 Y CA 1.946 60.000 58.100 -0.076 0.000 1.136 574 Y CB -0.891 37.398 38.460 -0.285 0.000 0.975 574 Y HN 0.053 nan 8.280 nan 0.000 0.498 575 P HA -0.156 nan 4.420 nan 0.000 0.215 575 P C 1.014 178.184 177.300 -0.217 0.000 1.157 575 P CA 2.144 65.231 63.100 -0.021 0.000 0.868 575 P CB -0.010 31.715 31.700 0.041 0.000 0.788 576 N N -1.292 117.177 118.700 -0.385 0.000 2.270 576 N HA -0.093 4.655 4.740 0.012 0.000 0.181 576 N C 1.627 176.869 175.510 -0.448 0.000 1.016 576 N CA 0.908 53.531 53.050 -0.713 0.000 0.870 576 N CB -0.763 36.713 38.487 -1.686 0.000 0.979 576 N HN 0.097 nan 8.380 nan 0.000 0.431 577 M N 0.287 119.808 119.600 -0.132 0.000 2.117 577 M HA -0.023 4.465 4.480 0.012 0.000 0.262 577 M C 1.717 177.926 176.300 -0.150 0.000 1.065 577 M CA 1.244 56.569 55.300 0.043 0.000 1.114 577 M CB -0.110 32.516 32.600 0.043 0.000 1.361 577 M HN -0.046 nan 8.290 nan 0.000 0.408 578 M N -0.553 118.857 119.600 -0.317 0.000 2.132 578 M HA -0.133 4.354 4.480 0.012 0.000 0.263 578 M C 2.199 178.409 176.300 -0.151 0.000 1.065 578 M CA 1.730 56.848 55.300 -0.303 0.000 1.122 578 M CB -1.220 31.121 32.600 -0.430 0.000 1.365 578 M HN 0.288 nan 8.290 nan 0.000 0.411 579 R N -0.633 119.771 120.500 -0.160 0.000 2.105 579 R HA -0.180 4.168 4.340 0.012 0.000 0.239 579 R C 2.289 178.557 176.300 -0.053 0.000 1.135 579 R CA 1.458 57.493 56.100 -0.109 0.000 0.967 579 R CB -0.362 29.846 30.300 -0.154 0.000 0.861 579 R HN 0.178 nan 8.270 nan 0.000 0.442 580 R N 1.253 121.714 120.500 -0.065 0.000 2.075 580 R HA -0.045 4.303 4.340 0.012 0.000 0.232 580 R C 1.972 178.244 176.300 -0.046 0.000 1.126 580 R CA 1.420 57.503 56.100 -0.029 0.000 0.963 580 R CB -0.565 29.763 30.300 0.046 0.000 0.858 580 R HN 0.185 nan 8.270 nan 0.000 0.435 581 L N -0.150 121.044 121.223 -0.048 0.000 2.093 581 L HA -0.180 4.167 4.340 0.012 0.000 0.208 581 L C 2.678 179.518 176.870 -0.050 0.000 1.085 581 L CA 1.636 56.444 54.840 -0.055 0.000 0.755 581 L CB -0.849 41.173 42.059 -0.061 0.000 0.904 581 L HN 0.436 nan 8.230 nan 0.000 0.435 582 H N 1.322 120.325 119.070 -0.112 0.000 2.326 582 H HA -0.191 4.372 4.556 0.011 0.000 0.301 582 H C 2.054 177.273 175.328 -0.181 0.000 1.081 582 H CA 2.014 58.001 56.048 -0.102 0.000 1.334 582 H CB 0.197 29.912 29.762 -0.079 0.000 1.385 582 H HN 0.553 nan 8.280 nan 0.000 0.504 583 E N 0.641 120.769 120.200 -0.120 0.000 2.274 583 E HA -0.095 4.262 4.350 0.012 0.000 0.194 583 E C 1.909 178.223 176.600 -0.476 0.000 0.996 583 E CA 0.616 56.863 56.400 -0.255 0.000 0.840 583 E CB -0.277 29.371 29.700 -0.087 0.000 0.772 583 E HN 0.454 nan 8.360 nan 0.000 0.491 584 L N 0.537 121.554 121.223 -0.345 0.000 2.591 584 L HA 0.074 4.421 4.340 0.012 0.000 0.228 584 L C 0.001 176.703 176.870 -0.280 0.000 1.133 584 L CA -0.007 54.652 54.840 -0.301 0.000 0.880 584 L CB -0.577 41.403 42.059 -0.132 0.000 1.033 584 L HN 0.227 nan 8.230 nan 0.000 0.450 585 H N -2.082 116.917 119.070 -0.118 0.000 2.903 585 H HA -0.107 4.455 4.556 0.011 0.000 0.285 585 H C 0.014 175.294 175.328 -0.079 0.000 1.231 585 H CA 0.131 56.105 56.048 -0.123 0.000 1.135 585 H CB -2.167 27.535 29.762 -0.099 0.000 1.328 585 H HN 0.064 nan 8.280 nan 0.000 0.388 586 V N 1.092 120.996 119.914 -0.016 0.000 2.488 586 V HA 0.087 4.215 4.120 0.012 0.000 0.277 586 V C 1.058 177.150 176.094 -0.003 0.000 1.046 586 V CA 0.002 62.297 62.300 -0.009 0.000 0.986 586 V CB 1.744 33.548 31.823 -0.031 0.000 0.989 586 V HN 0.376 nan 8.190 nan 0.000 0.475 587 E N 4.300 124.501 120.200 0.002 0.000 2.266 587 E HA 0.419 4.776 4.350 0.012 0.000 0.277 587 E C -0.667 175.929 176.600 -0.007 0.000 1.018 587 E CA -0.515 55.887 56.400 0.002 0.000 0.840 587 E CB 1.085 30.785 29.700 0.000 0.000 1.082 587 E HN 0.753 nan 8.360 nan 0.000 0.395 588 E N 3.125 123.325 120.200 0.001 0.000 2.210 588 E HA 0.374 4.732 4.350 0.012 0.000 0.266 588 E C -1.114 175.485 176.600 -0.002 0.000 0.883 588 E CA -0.638 55.761 56.400 -0.001 0.000 0.761 588 E CB 1.883 31.589 29.700 0.010 0.000 1.156 588 E HN 0.404 nan 8.360 nan 0.000 0.412 589 L N 2.825 124.038 121.223 -0.017 0.000 2.324 589 L HA 0.484 4.831 4.340 0.012 0.000 0.274 589 L C 0.185 177.082 176.870 0.045 0.000 1.012 589 L CA -0.436 54.381 54.840 -0.037 0.000 0.859 589 L CB 1.087 43.052 42.059 -0.157 0.000 1.224 589 L HN 0.643 nan 8.230 nan 0.000 0.429 590 G N 0.899 109.765 108.800 0.110 0.000 2.562 590 G HA2 0.274 4.241 3.960 0.012 0.000 0.275 590 G HA3 0.274 4.241 3.960 0.012 0.000 0.275 590 G C -0.178 174.859 174.900 0.228 0.000 1.196 590 G CA -0.289 44.902 45.100 0.150 0.000 0.908 590 G HN 0.728 nan 8.290 nan 0.000 0.524 591 D N -0.986 119.488 120.400 0.123 0.000 2.751 591 D HA -0.136 4.511 4.640 0.012 0.000 0.233 591 D C -0.054 176.102 176.300 -0.240 0.000 1.149 591 D CA 1.489 55.464 54.000 -0.042 0.000 0.682 591 D CB -1.375 39.447 40.800 0.035 0.000 1.068 591 D HN 0.565 nan 8.370 nan 0.000 0.429 592 H N -1.778 117.199 119.070 -0.155 0.000 2.851 592 H HA 0.706 5.269 4.556 0.012 0.000 0.372 592 H C -0.558 174.626 175.328 -0.239 0.000 1.158 592 H CA -0.633 55.259 56.048 -0.260 0.000 1.159 592 H CB 1.343 30.996 29.762 -0.181 0.000 1.757 592 H HN -0.038 nan 8.280 nan 0.000 0.546 593 F N 0.135 119.647 119.950 -0.730 0.000 2.876 593 F HA 0.604 5.138 4.527 0.012 0.000 0.358 593 F C -0.916 174.555 175.800 -0.548 0.000 1.209 593 F CA -1.246 56.395 58.000 -0.598 0.000 1.051 593 F CB 1.403 40.079 39.000 -0.540 0.000 1.474 593 F HN 0.611 nan 8.300 nan 0.000 0.521 594 C N 1.525 120.331 119.300 -0.825 0.000 2.396 594 C HA 0.580 5.047 4.460 0.012 0.000 0.321 594 C C 0.758 175.739 174.990 -0.016 0.000 1.233 594 C CA 0.303 59.093 59.018 -0.381 0.000 1.440 594 C CB 0.066 27.503 27.740 -0.506 0.000 2.110 594 C HN 0.792 nan 8.230 nan 0.000 0.473 595 S N 3.128 118.929 115.700 0.169 0.000 2.486 595 S HA 0.481 4.958 4.470 0.012 0.000 0.220 595 S C 0.725 175.345 174.600 0.034 0.000 1.011 595 S CA 0.682 58.974 58.200 0.154 0.000 0.921 595 S CB -0.105 63.195 63.200 0.166 0.000 0.785 595 S HN 1.450 nan 8.310 nan 0.000 0.517 596 R N -0.017 120.476 120.500 -0.011 0.000 2.687 596 R HA 0.815 5.162 4.340 0.012 0.000 0.265 596 R C -1.859 174.493 176.300 0.088 0.000 1.048 596 R CA -0.675 55.440 56.100 0.026 0.000 0.884 596 R CB 0.152 nan 30.300 nan 0.000 1.258 596 R HN 0.269 nan 8.270 nan 0.000 0.469 597 I N 0.718 121.381 120.570 0.155 0.000 2.785 597 I HA 0.664 4.841 4.170 0.012 0.000 0.302 597 I C -0.132 176.145 176.117 0.266 0.000 1.069 597 I CA -0.839 60.611 61.300 0.250 0.000 1.045 597 I CB 2.591 40.698 38.000 0.179 0.000 1.236 597 I HN 0.834 nan 8.210 nan 0.000 0.429 598 E N 3.310 123.683 120.200 0.289 0.000 2.456 598 E HA 0.395 4.752 4.350 0.012 0.000 0.276 598 E C -2.658 174.000 176.600 0.096 0.000 0.981 598 E CA -2.061 54.431 56.400 0.153 0.000 0.814 598 E CB 1.776 31.523 29.700 0.077 0.000 1.382 598 E HN 0.209 nan 8.360 nan 0.000 0.459 599 P HA -0.013 nan 4.420 nan 0.000 0.260 599 P C 0.494 177.654 177.300 -0.234 0.000 1.185 599 P CA 1.206 64.285 63.100 -0.034 0.000 0.763 599 P CB 0.025 31.700 31.700 -0.043 0.000 0.776 600 G N 2.645 111.160 108.800 -0.474 0.000 2.180 600 G HA2 -0.285 3.682 3.960 0.012 0.000 0.263 600 G HA3 -0.285 3.682 3.960 0.012 0.000 0.263 600 G C 0.093 174.246 174.900 -1.246 0.000 0.989 600 G CA 0.586 45.085 45.100 -1.001 0.000 0.692 600 G HN 0.863 nan 8.290 nan 0.000 0.526 601 R N -1.505 118.430 120.500 -0.941 0.000 2.663 601 R HA 0.761 5.108 4.340 0.012 0.000 0.267 601 R C -0.512 176.008 176.300 0.368 0.000 1.038 601 R CA -0.848 55.082 56.100 -0.283 0.000 0.886 601 R CB 0.964 31.124 30.300 -0.234 0.000 1.249 601 R HN 0.708 nan 8.270 nan 0.000 0.463 602 M N -0.257 119.700 119.600 0.595 0.000 2.531 602 M HA 0.502 4.990 4.480 0.012 0.000 0.286 602 M C -1.343 175.116 176.300 0.265 0.000 1.232 602 M CA -0.869 54.734 55.300 0.505 0.000 0.877 602 M CB 2.659 35.475 32.600 0.361 0.000 1.726 602 M HN 0.762 nan 8.290 nan 0.000 0.463 603 E N 3.536 123.605 120.200 -0.219 0.000 2.146 603 E HA 0.639 4.996 4.350 0.012 0.000 0.282 603 E C -1.288 175.220 176.600 -0.153 0.000 0.989 603 E CA -0.682 55.396 56.400 -0.536 0.000 0.799 603 E CB 1.261 30.370 29.700 -0.985 0.000 1.088 603 E HN 0.732 nan 8.360 nan 0.000 0.397 604 I N 1.351 121.874 120.570 -0.078 0.000 2.910 604 I HA 0.644 4.821 4.170 0.012 0.000 0.310 604 I C -1.143 175.003 176.117 0.049 0.000 1.043 604 I CA -1.192 60.092 61.300 -0.027 0.000 1.053 604 I CB 1.471 39.448 38.000 -0.039 0.000 1.242 604 I HN 0.466 nan 8.210 nan 0.000 0.452 605 Y N 0.468 120.711 120.300 -0.096 0.000 2.534 605 Y HA 0.493 5.051 4.550 0.012 0.000 0.345 605 Y C -0.864 174.849 175.900 -0.312 0.000 1.031 605 Y CA -1.381 56.545 58.100 -0.291 0.000 1.022 605 Y CB 0.601 38.652 38.460 -0.682 0.000 1.292 605 Y HN 0.646 nan 8.280 nan 0.000 0.459 606 N N 3.452 121.957 118.700 -0.325 0.000 2.452 606 N HA 0.052 4.799 4.740 0.012 0.000 0.266 606 N C 1.103 176.405 175.510 -0.347 0.000 1.175 606 N CA 0.158 52.814 53.050 -0.657 0.000 0.945 606 N CB 0.856 39.138 38.487 -0.341 0.000 1.063 606 N HN 1.007 nan 8.380 nan 0.000 0.472 607 I N 0.538 120.778 120.570 -0.549 0.000 2.700 607 I HA -0.041 4.136 4.170 0.012 0.000 0.261 607 I C 0.285 176.015 176.117 -0.645 0.000 1.219 607 I CA 0.769 61.724 61.300 -0.575 0.000 1.463 607 I CB -0.199 37.278 38.000 -0.871 0.000 1.092 607 I HN 0.397 nan 8.210 nan 0.000 0.452 608 W N 1.489 122.762 121.300 -0.044 0.000 3.015 608 W HA 0.487 5.154 4.660 0.011 0.000 0.429 608 W C 1.949 178.457 176.519 -0.017 0.000 0.976 608 W CA -0.371 56.961 57.345 -0.021 0.000 2.086 608 W CB 0.442 29.889 29.460 -0.023 0.000 1.125 608 W HN 0.038 nan 8.180 nan 0.000 0.721 609 G N -0.202 108.662 108.800 0.107 0.000 2.712 609 G HA2 -0.109 3.858 3.960 0.012 0.000 0.212 609 G HA3 -0.109 3.858 3.960 0.012 0.000 0.212 609 G C 0.447 175.389 174.900 0.070 0.000 1.142 609 G CA -0.023 45.120 45.100 0.073 0.000 0.789 609 G HN 0.063 nan 8.290 nan 0.000 0.535 610 D N 0.930 121.377 120.400 0.079 0.000 2.400 610 D HA 0.247 4.894 4.640 0.012 0.000 0.238 610 D C 1.017 177.362 176.300 0.075 0.000 1.157 610 D CA 0.277 54.316 54.000 0.065 0.000 0.889 610 D CB 1.346 42.185 40.800 0.064 0.000 1.199 610 D HN 0.091 nan 8.370 nan 0.000 0.436 611 G N -0.176 108.654 108.800 0.051 0.000 2.554 611 G HA2 0.104 4.071 3.960 0.012 0.000 0.238 611 G HA3 0.104 4.071 3.960 0.012 0.000 0.238 611 G C 1.112 176.041 174.900 0.048 0.000 1.259 611 G CA -0.143 44.984 45.100 0.044 0.000 0.843 611 G HN 0.405 nan 8.290 nan 0.000 0.582 612 S N 0.219 115.942 115.700 0.037 0.000 2.489 612 S HA 0.044 4.521 4.470 0.012 0.000 0.228 612 S C 0.847 175.459 174.600 0.020 0.000 0.995 612 S CA 0.547 58.763 58.200 0.026 0.000 0.934 612 S CB 0.052 63.257 63.200 0.009 0.000 0.771 612 S HN 0.507 nan 8.310 nan 0.000 0.522 613 K N 1.947 122.359 120.400 0.021 0.000 2.240 613 K HA 0.341 4.668 4.320 0.012 0.000 0.271 613 K C -0.379 176.235 176.600 0.023 0.000 1.018 613 K CA -0.507 55.791 56.287 0.018 0.000 0.874 613 K CB 1.461 33.970 32.500 0.015 0.000 1.098 613 K HN 0.208 nan 8.250 nan 0.000 0.458 614 R N 2.329 122.845 120.500 0.027 0.000 2.297 614 R HA 0.293 4.640 4.340 0.012 0.000 0.308 614 R C -0.954 175.370 176.300 0.040 0.000 1.029 614 R CA 0.076 56.195 56.100 0.033 0.000 0.929 614 R CB 1.202 31.525 30.300 0.039 0.000 1.046 614 R HN 0.522 nan 8.270 nan 0.000 0.461 615 T N 3.011 117.591 114.554 0.043 0.000 2.903 615 T HA 0.164 4.521 4.350 0.012 0.000 0.299 615 T C -1.565 173.186 174.700 0.085 0.000 1.093 615 T CA -0.466 61.672 62.100 0.063 0.000 1.002 615 T CB 0.936 69.829 68.868 0.041 0.000 1.127 615 T HN 0.518 nan 8.240 nan 0.000 0.488 616 Y N 2.477 122.780 120.300 0.005 0.000 2.537 616 Y HA 0.217 4.774 4.550 0.012 0.000 0.339 616 Y C 1.354 177.256 175.900 0.004 0.000 1.066 616 Y CA 0.435 58.538 58.100 0.005 0.000 1.357 616 Y CB 0.193 38.655 38.460 0.004 0.000 1.175 616 Y HN 0.486 nan 8.280 nan 0.000 0.525 617 R N 4.045 124.235 120.500 -0.516 0.000 2.535 617 R HA 0.271 4.618 4.340 0.012 0.000 0.323 617 R C 0.377 176.408 176.300 -0.449 0.000 0.979 617 R CA 0.255 56.151 56.100 -0.340 0.000 1.120 617 R CB 0.611 30.800 30.300 -0.185 0.000 1.306 617 R HN 0.977 nan 8.270 nan 0.000 0.540 618 G N 2.675 110.914 108.800 -0.935 0.000 2.795 618 G HA2 -0.192 3.775 3.960 0.012 0.000 0.664 618 G HA3 -0.192 3.775 3.960 0.012 0.000 0.664 618 G C -2.670 172.039 174.900 -0.318 0.000 1.381 618 G CA -1.122 43.625 45.100 -0.588 0.000 0.853 618 G HN 0.013 nan 8.290 nan 0.000 0.545 619 P HA 0.426 nan 4.420 nan 0.000 0.272 619 P C 1.084 178.345 177.300 -0.065 0.000 1.223 619 P CA 1.563 64.623 63.100 -0.067 0.000 0.784 619 P CB 0.858 32.552 31.700 -0.010 0.000 0.923 620 G N -0.169 108.602 108.800 -0.048 0.000 2.175 620 G HA2 -0.174 3.793 3.960 0.012 0.000 0.244 620 G HA3 -0.174 3.793 3.960 0.012 0.000 0.244 620 G C -0.263 174.608 174.900 -0.048 0.000 0.982 620 G CA 0.078 45.155 45.100 -0.039 0.000 0.641 620 G HN 0.736 nan 8.290 nan 0.000 0.527 621 V N 0.480 120.353 119.914 -0.068 0.000 2.876 621 V HA 0.792 4.919 4.120 0.012 0.000 0.312 621 V C 0.773 176.826 176.094 -0.069 0.000 1.085 621 V CA 0.224 62.484 62.300 -0.067 0.000 0.945 621 V CB 1.857 33.634 31.823 -0.077 0.000 1.017 621 V HN 1.117 nan 8.190 nan 0.000 0.428 622 S N 6.529 122.200 115.700 -0.049 0.000 2.558 622 S HA 0.185 4.662 4.470 0.012 0.000 0.291 622 S C -1.338 173.234 174.600 -0.046 0.000 1.306 622 S CA -0.011 58.166 58.200 -0.038 0.000 1.056 622 S CB 0.944 64.129 63.200 -0.025 0.000 0.836 622 S HN 0.776 nan 8.310 nan 0.000 0.504 623 P HA 0.070 nan 4.420 nan 0.000 0.242 623 P C -0.246 177.050 177.300 -0.006 0.000 1.197 623 P CA 0.534 63.618 63.100 -0.027 0.000 0.765 623 P CB 0.111 31.813 31.700 0.003 0.000 0.936 624 R N -0.174 120.326 120.500 -0.001 0.000 2.854 624 R HA 0.343 4.690 4.340 0.012 0.000 0.271 624 R C -0.425 175.879 176.300 0.006 0.000 0.994 624 R CA -1.058 55.048 56.100 0.010 0.000 0.945 624 R CB 0.754 31.068 30.300 0.024 0.000 1.194 624 R HN -0.134 nan 8.270 nan 0.000 0.476 625 D N 1.393 121.799 120.400 0.012 0.000 2.548 625 D HA 0.006 4.653 4.640 0.012 0.000 0.231 625 D C 0.181 176.490 176.300 0.014 0.000 1.142 625 D CA 0.569 54.576 54.000 0.012 0.000 0.866 625 D CB 0.460 41.271 40.800 0.018 0.000 1.190 625 D HN 0.572 nan 8.370 nan 0.000 0.469 626 A N 2.489 125.314 122.820 0.010 0.000 2.520 626 A HA -0.019 4.308 4.320 0.012 0.000 0.235 626 A C 0.685 178.286 177.584 0.028 0.000 1.065 626 A CA -0.180 51.864 52.037 0.012 0.000 0.764 626 A CB 0.075 19.079 19.000 0.006 0.000 1.002 626 A HN 0.496 nan 8.150 nan 0.000 0.502 627 N N 0.983 119.702 118.700 0.032 0.000 2.401 627 N HA 0.149 4.896 4.740 0.012 0.000 0.255 627 N C 0.690 176.260 175.510 0.100 0.000 1.110 627 N CA 0.575 53.647 53.050 0.037 0.000 0.949 627 N CB 0.616 39.090 38.487 -0.022 0.000 1.110 627 N HN 0.624 nan 8.380 nan 0.000 0.490 628 T N -0.878 113.727 114.554 0.086 0.000 3.176 628 T HA 0.046 4.403 4.350 0.012 0.000 0.263 628 T C 1.174 175.941 174.700 0.112 0.000 1.021 628 T CA -0.066 62.103 62.100 0.116 0.000 0.905 628 T CB -0.496 68.414 68.868 0.071 0.000 1.057 628 T HN 0.345 nan 8.240 nan 0.000 0.558 629 S N 0.210 115.950 115.700 0.066 0.000 2.603 629 S HA 0.047 4.525 4.470 0.012 0.000 0.220 629 S C 0.623 175.251 174.600 0.047 0.000 0.967 629 S CA -0.615 57.611 58.200 0.044 0.000 0.920 629 S CB -0.849 62.357 63.200 0.009 0.000 0.773 629 S HN 0.668 nan 8.310 nan 0.000 0.529 630 H N 3.235 122.326 119.070 0.034 0.000 3.001 630 H HA 0.250 4.813 4.556 0.012 0.000 0.334 630 H C 0.776 176.078 175.328 -0.044 0.000 1.034 630 H CA 0.684 56.727 56.048 -0.009 0.000 1.420 630 H CB 0.324 30.032 29.762 -0.089 0.000 1.405 630 H HN 0.582 nan 8.280 nan 0.000 0.593 631 R N 2.018 122.529 120.500 0.019 0.000 2.710 631 R HA 0.263 4.611 4.340 0.012 0.000 0.270 631 R C -1.874 174.387 176.300 -0.064 0.000 1.021 631 R CA -1.012 55.092 56.100 0.006 0.000 0.889 631 R CB 1.083 31.429 30.300 0.077 0.000 1.243 631 R HN 0.353 nan 8.270 nan 0.000 0.464 632 W N 2.636 123.976 121.300 0.066 0.000 2.438 632 W HA 0.577 5.244 4.660 0.012 0.000 0.324 632 W C 0.353 176.888 176.519 0.027 0.000 1.119 632 W CA -0.607 56.766 57.345 0.046 0.000 1.221 632 W CB 1.344 30.817 29.460 0.022 0.000 1.253 632 W HN 0.544 nan 8.180 nan 0.000 0.555 633 I N -1.128 119.643 120.570 0.336 0.000 2.785 633 I HA 0.582 4.759 4.170 0.012 0.000 0.302 633 I C -0.594 175.632 176.117 0.181 0.000 1.069 633 I CA -1.320 60.100 61.300 0.199 0.000 1.045 633 I CB 2.136 40.213 38.000 0.128 0.000 1.236 633 I HN 0.340 nan 8.210 nan 0.000 0.429 634 E N 3.512 123.760 120.200 0.080 0.000 2.248 634 E HA 0.608 4.965 4.350 0.012 0.000 0.272 634 E C -1.484 175.148 176.600 0.053 0.000 1.008 634 E CA -0.589 55.783 56.400 -0.047 0.000 0.856 634 E CB 2.056 31.706 29.700 -0.082 0.000 1.120 634 E HN 0.548 nan 8.360 nan 0.000 0.397 635 F N -1.239 118.718 119.950 0.012 0.000 2.643 635 F HA 0.434 4.968 4.527 0.012 0.000 0.314 635 F C 0.109 175.906 175.800 -0.004 0.000 1.096 635 F CA -1.045 56.956 58.000 0.001 0.000 0.953 635 F CB 0.911 39.908 39.000 -0.005 0.000 1.345 635 F HN 0.182 nan 8.300 nan 0.000 0.468 636 D N 0.273 120.827 120.400 0.256 0.000 2.240 636 D HA 0.113 4.760 4.640 0.012 0.000 0.206 636 D C -0.058 176.447 176.300 0.343 0.000 0.963 636 D CA 0.962 55.081 54.000 0.198 0.000 0.863 636 D CB 0.516 41.385 40.800 0.115 0.000 0.973 636 D HN 0.380 nan 8.370 nan 0.000 0.501 637 S N -0.002 115.897 115.700 0.331 0.000 2.540 637 S HA 0.485 4.962 4.470 0.012 0.000 0.275 637 S C -1.268 173.194 174.600 -0.230 0.000 1.123 637 S CA -0.726 57.537 58.200 0.106 0.000 0.907 637 S CB 2.577 65.765 63.200 -0.020 0.000 1.081 637 S HN 0.053 nan 8.310 nan 0.000 0.476 638 L N 3.620 124.527 121.223 -0.527 0.000 2.319 638 L HA 0.693 5.040 4.340 0.012 0.000 0.281 638 L C -1.279 175.366 176.870 -0.375 0.000 1.005 638 L CA -0.434 53.967 54.840 -0.732 0.000 0.828 638 L CB 1.251 42.603 42.059 -1.178 0.000 1.227 638 L HN 0.453 nan 8.230 nan 0.000 0.415 639 V N 6.651 126.387 119.914 -0.297 0.000 2.383 639 V HA 0.349 4.476 4.120 0.012 0.000 0.275 639 V C 0.174 176.149 176.094 -0.198 0.000 1.036 639 V CA -0.480 61.685 62.300 -0.224 0.000 0.889 639 V CB 1.273 32.966 31.823 -0.216 0.000 0.985 639 V HN 0.592 nan 8.190 nan 0.000 0.459 640 L N 5.881 127.012 121.223 -0.153 0.000 2.261 640 L HA 0.424 4.771 4.340 0.012 0.000 0.289 640 L C -0.184 176.640 176.870 -0.077 0.000 1.059 640 L CA -0.290 54.497 54.840 -0.089 0.000 0.816 640 L CB 1.215 43.257 42.059 -0.029 0.000 1.191 640 L HN 0.426 nan 8.230 nan 0.000 0.431 641 V N 1.804 121.682 119.914 -0.061 0.000 2.446 641 V HA 0.075 4.203 4.120 0.012 0.000 0.257 641 V C 1.033 177.230 176.094 0.171 0.000 1.036 641 V CA 0.045 62.297 62.300 -0.080 0.000 1.196 641 V CB 0.431 32.102 31.823 -0.254 0.000 1.446 641 V HN 0.923 nan 8.190 nan 0.000 0.558 642 T N -2.451 112.267 114.554 0.274 0.000 3.014 642 T HA 0.583 4.940 4.350 0.012 0.000 0.250 642 T C 0.833 175.689 174.700 0.260 0.000 1.060 642 T CA 0.556 62.820 62.100 0.273 0.000 1.040 642 T CB 1.132 70.156 68.868 0.259 0.000 0.971 642 T HN 0.996 nan 8.240 nan 0.000 0.497 643 G N 0.221 109.212 108.800 0.318 0.000 2.337 643 G HA2 0.466 4.433 3.960 0.012 0.000 0.298 643 G HA3 0.466 4.433 3.960 0.012 0.000 0.298 643 G C -1.977 172.846 174.900 -0.128 0.000 1.335 643 G CA -1.221 43.926 45.100 0.077 0.000 0.875 643 G HN 0.340 nan 8.290 nan 0.000 0.579 644 R N -0.330 119.959 120.500 -0.352 0.000 2.888 644 R HA 0.684 5.031 4.340 0.012 0.000 0.266 644 R C -0.840 175.313 176.300 -0.245 0.000 1.020 644 R CA -1.038 54.748 56.100 -0.523 0.000 0.963 644 R CB 2.099 31.867 30.300 -0.886 0.000 1.197 644 R HN 0.861 nan 8.270 nan 0.000 0.481 645 H N -1.618 117.331 119.070 -0.202 0.000 2.806 645 H HA 0.369 4.932 4.556 0.012 0.000 0.367 645 H C -1.108 174.152 175.328 -0.114 0.000 1.136 645 H CA -0.819 55.159 56.048 -0.117 0.000 1.178 645 H CB 1.509 31.238 29.762 -0.054 0.000 1.718 645 H HN 0.337 nan 8.280 nan 0.000 0.540 646 S N 1.521 117.217 115.700 -0.007 0.000 2.549 646 S HA -0.066 4.411 4.470 0.012 0.000 0.286 646 S C 0.553 175.190 174.600 0.062 0.000 1.314 646 S CA -0.074 58.106 58.200 -0.032 0.000 1.062 646 S CB 0.231 63.419 63.200 -0.021 0.000 0.865 646 S HN 0.637 nan 8.310 nan 0.000 0.498 647 E N 1.945 122.150 120.200 0.008 0.000 1.893 647 E HA 0.181 4.538 4.350 0.012 0.000 0.269 647 E C 0.129 176.772 176.600 0.071 0.000 1.129 647 E CA -0.621 55.819 56.400 0.067 0.000 0.904 647 E CB -0.708 29.012 29.700 0.034 0.000 1.077 647 E HN 0.640 nan 8.360 nan 0.000 0.407 648 C N 1.857 121.224 119.300 0.112 0.000 2.969 648 C HA 0.415 4.882 4.460 0.012 0.000 0.260 648 C C 1.434 176.557 174.990 0.222 0.000 1.618 648 C CA -0.360 58.758 59.018 0.167 0.000 1.774 648 C CB -0.867 26.970 27.740 0.161 0.000 3.063 648 C HN 0.531 nan 8.230 nan 0.000 0.506 649 T N 1.397 116.041 114.554 0.151 0.000 2.746 649 T HA -0.122 4.236 4.350 0.012 0.000 0.267 649 T C 1.861 176.636 174.700 0.125 0.000 1.039 649 T CA 1.700 63.872 62.100 0.121 0.000 1.142 649 T CB -0.196 68.723 68.868 0.085 0.000 0.866 649 T HN 0.650 nan 8.240 nan 0.000 0.444 650 L N 0.153 121.456 121.223 0.134 0.000 2.017 650 L HA -0.113 4.234 4.340 0.012 0.000 0.208 650 L C 2.468 179.436 176.870 0.163 0.000 1.073 650 L CA 1.705 56.616 54.840 0.119 0.000 0.745 650 L CB -0.456 41.665 42.059 0.104 0.000 0.894 650 L HN 0.577 nan 8.230 nan 0.000 0.432 651 W N 1.269 122.587 121.300 0.029 0.000 2.302 651 W HA -0.321 4.346 4.660 0.012 0.000 0.320 651 W C 2.146 178.710 176.519 0.076 0.000 1.241 651 W CA 2.000 59.374 57.345 0.048 0.000 1.264 651 W CB -0.442 29.045 29.460 0.044 0.000 1.154 651 W HN 0.330 nan 8.180 nan 0.000 0.483 652 N N 0.656 119.383 118.700 0.045 0.000 2.120 652 N HA -0.185 4.562 4.740 0.012 0.000 0.188 652 N C 1.554 177.001 175.510 -0.105 0.000 1.024 652 N CA 2.093 55.087 53.050 -0.093 0.000 0.852 652 N CB -0.822 37.696 38.487 0.051 0.000 1.003 652 N HN 0.449 nan 8.380 nan 0.000 0.424 653 E N 0.418 120.602 120.200 -0.027 0.000 2.106 653 E HA -0.055 4.302 4.350 0.012 0.000 0.192 653 E C 1.968 178.557 176.600 -0.018 0.000 0.984 653 E CA 0.503 56.893 56.400 -0.017 0.000 0.806 653 E CB -0.073 29.637 29.700 0.016 0.000 0.750 653 E HN 0.303 nan 8.360 nan 0.000 0.458 654 L N 0.887 122.101 121.223 -0.015 0.000 2.109 654 L HA -0.152 4.195 4.340 0.012 0.000 0.207 654 L C 2.361 179.308 176.870 0.129 0.000 1.086 654 L CA 0.819 55.715 54.840 0.093 0.000 0.760 654 L CB -0.225 41.865 42.059 0.052 0.000 0.910 654 L HN -0.007 nan 8.230 nan 0.000 0.437 655 K N 0.330 120.608 120.400 -0.203 0.000 2.057 655 K HA -0.058 4.269 4.320 0.012 0.000 0.206 655 K C 2.163 178.592 176.600 -0.286 0.000 1.050 655 K CA 1.387 57.454 56.287 -0.366 0.000 0.935 655 K CB -0.539 31.578 32.500 -0.639 0.000 0.715 655 K HN 0.238 nan 8.250 nan 0.000 0.439 656 A N 1.477 124.182 122.820 -0.191 0.000 2.084 656 A HA -0.167 4.160 4.320 0.012 0.000 0.221 656 A C 1.512 179.018 177.584 -0.130 0.000 1.161 656 A CA 1.327 53.282 52.037 -0.137 0.000 0.653 656 A CB -0.261 18.689 19.000 -0.083 0.000 0.802 656 A HN 0.287 nan 8.150 nan 0.000 0.457 657 R N -1.182 119.250 120.500 -0.112 0.000 2.700 657 R HA 0.188 4.535 4.340 0.012 0.000 0.377 657 R C 0.994 177.149 176.300 -0.241 0.000 1.130 657 R CA 0.206 56.251 56.100 -0.093 0.000 1.055 657 R CB 0.108 30.422 30.300 0.023 0.000 1.387 657 R HN 0.674 nan 8.270 nan 0.000 0.580 658 E N 1.325 121.179 120.200 -0.577 0.000 2.209 658 E HA -0.204 4.153 4.350 0.012 0.000 0.196 658 E C 1.531 177.614 176.600 -0.862 0.000 0.993 658 E CA 1.725 57.277 56.400 -1.414 0.000 0.819 658 E CB 0.196 29.063 29.700 -1.389 0.000 0.745 658 E HN 0.322 nan 8.360 nan 0.000 0.477 659 S N -0.090 115.359 115.700 -0.418 0.000 2.442 659 S HA -0.153 4.324 4.470 0.012 0.000 0.236 659 S C 1.415 175.946 174.600 -0.115 0.000 1.007 659 S CA 1.156 59.221 58.200 -0.226 0.000 0.965 659 S CB -0.149 62.961 63.200 -0.150 0.000 0.773 659 S HN 0.356 nan 8.310 nan 0.000 0.504 660 E N -0.463 119.702 120.200 -0.059 0.000 2.474 660 E HA 0.044 4.401 4.350 0.012 0.000 0.194 660 E C 1.041 177.774 176.600 0.222 0.000 1.041 660 E CA 0.030 56.476 56.400 0.077 0.000 0.874 660 E CB -0.078 29.678 29.700 0.093 0.000 0.914 660 E HN 0.594 nan 8.360 nan 0.000 0.498 661 W N 1.471 122.743 121.300 -0.048 0.000 2.355 661 W HA -0.080 4.588 4.660 0.012 0.000 0.309 661 W C 2.518 179.018 176.519 -0.032 0.000 1.206 661 W CA 0.964 58.281 57.345 -0.047 0.000 1.284 661 W CB -1.187 28.236 29.460 -0.062 0.000 1.145 661 W HN 0.099 nan 8.180 nan 0.000 0.502 662 A N 0.474 123.418 122.820 0.206 0.000 1.933 662 A HA -0.229 4.098 4.320 0.012 0.000 0.218 662 A C 1.853 179.484 177.584 0.077 0.000 1.175 662 A CA 1.893 53.999 52.037 0.115 0.000 0.628 662 A CB -0.835 18.206 19.000 0.069 0.000 0.814 662 A HN 0.433 nan 8.150 nan 0.000 0.444 663 E N 0.174 120.415 120.200 0.069 0.000 2.130 663 E HA -0.172 4.185 4.350 0.012 0.000 0.196 663 E C 0.791 177.418 176.600 0.044 0.000 0.998 663 E CA 1.165 57.592 56.400 0.046 0.000 0.806 663 E CB -0.220 29.504 29.700 0.040 0.000 0.738 663 E HN 0.549 nan 8.360 nan 0.000 0.459 664 N N 0.944 119.680 118.700 0.060 0.000 2.268 664 N HA -0.032 4.715 4.740 0.012 0.000 0.204 664 N C -0.671 174.851 175.510 0.020 0.000 1.124 664 N CA 0.314 53.386 53.050 0.036 0.000 0.838 664 N CB 0.531 39.041 38.487 0.038 0.000 0.994 664 N HN 0.061 nan 8.380 nan 0.000 0.489 665 D N 0.623 121.042 120.400 0.031 0.000 2.772 665 D HA -0.194 4.454 4.640 0.012 0.000 0.233 665 D C -0.248 176.058 176.300 0.009 0.000 1.143 665 D CA 0.692 54.706 54.000 0.023 0.000 0.700 665 D CB -1.402 39.404 40.800 0.011 0.000 1.076 665 D HN 0.398 nan 8.370 nan 0.000 0.430 666 I N 0.433 121.009 120.570 0.011 0.000 2.312 666 I HA 0.088 4.265 4.170 0.012 0.000 0.290 666 I C 1.520 177.641 176.117 0.007 0.000 1.008 666 I CA -0.446 60.819 61.300 -0.059 0.000 1.226 666 I CB 1.336 39.216 38.000 -0.200 0.000 1.371 666 I HN -0.247 nan 8.210 nan 0.000 0.468 667 K N 3.764 124.163 120.400 -0.002 0.000 2.243 667 K HA 0.228 4.556 4.320 0.012 0.000 0.201 667 K C 0.738 177.378 176.600 0.067 0.000 1.051 667 K CA 0.183 56.505 56.287 0.059 0.000 0.970 667 K CB 0.248 32.789 32.500 0.068 0.000 0.755 667 K HN 0.785 nan 8.250 nan 0.000 0.465 668 G N -0.088 108.649 108.800 -0.106 0.000 2.632 668 G HA2 0.555 4.523 3.960 0.012 0.000 0.292 668 G HA3 0.555 4.523 3.960 0.012 0.000 0.292 668 G C -1.724 172.665 174.900 -0.852 0.000 1.465 668 G CA -0.783 44.134 45.100 -0.305 0.000 0.824 668 G HN -0.018 nan 8.290 nan 0.000 0.509 669 I N 0.801 120.794 120.570 -0.961 0.000 2.512 669 I HA 0.382 4.559 4.170 0.012 0.000 0.287 669 I C -1.305 174.563 176.117 -0.415 0.000 1.069 669 I CA -0.748 60.055 61.300 -0.828 0.000 1.056 669 I CB 2.092 39.585 38.000 -0.846 0.000 1.229 669 I HN 0.414 nan 8.210 nan 0.000 0.429 670 Y N 5.525 125.918 120.300 0.155 0.000 2.524 670 Y HA 0.648 5.205 4.550 0.012 0.000 0.344 670 Y C -0.508 175.312 175.900 -0.134 0.000 1.012 670 Y CA -1.354 56.784 58.100 0.063 0.000 1.068 670 Y CB 1.643 40.097 38.460 -0.010 0.000 1.249 670 Y HN 0.359 nan 8.280 nan 0.000 0.468 671 L N 5.086 126.151 121.223 -0.263 0.000 2.319 671 L HA 0.714 5.061 4.340 0.012 0.000 0.281 671 L C -0.755 175.949 176.870 -0.276 0.000 1.005 671 L CA -0.633 53.882 54.840 -0.541 0.000 0.828 671 L CB 0.552 41.777 42.059 -1.390 0.000 1.227 671 L HN 0.652 nan 8.230 nan 0.000 0.415 672 I N 2.182 122.649 120.570 -0.172 0.000 3.108 672 I HA 1.039 5.216 4.170 0.012 0.000 0.312 672 I C 0.647 176.719 176.117 -0.076 0.000 1.095 672 I CA -0.237 61.005 61.300 -0.098 0.000 1.000 672 I CB 1.783 39.750 38.000 -0.055 0.000 1.229 672 I HN 0.858 nan 8.210 nan 0.000 0.454 673 G N 2.696 111.477 108.800 -0.031 0.000 2.562 673 G HA2 -0.256 3.712 3.960 0.012 0.000 0.250 673 G HA3 -0.256 3.712 3.960 0.012 0.000 0.250 673 G C 0.170 175.044 174.900 -0.044 0.000 1.269 673 G CA 0.566 45.662 45.100 -0.007 0.000 0.919 673 G HN 0.826 nan 8.290 nan 0.000 0.574 674 D N 0.580 120.946 120.400 -0.057 0.000 2.263 674 D HA 0.084 4.731 4.640 0.012 0.000 0.208 674 D C 2.643 178.873 176.300 -0.117 0.000 0.971 674 D CA 1.769 55.703 54.000 -0.111 0.000 0.867 674 D CB -0.543 40.151 40.800 -0.177 0.000 0.929 674 D HN 0.831 nan 8.370 nan 0.000 0.492 675 A N 0.576 123.334 122.820 -0.103 0.000 2.066 675 A HA -0.142 4.186 4.320 0.012 0.000 0.218 675 A C 2.064 179.558 177.584 -0.151 0.000 1.157 675 A CA 1.030 53.003 52.037 -0.107 0.000 0.670 675 A CB -0.235 18.711 19.000 -0.091 0.000 0.804 675 A HN 0.191 nan 8.150 nan 0.000 0.453 676 E N -0.661 119.440 120.200 -0.165 0.000 2.060 676 E HA 0.288 4.645 4.350 0.012 0.000 0.189 676 E C 0.323 176.861 176.600 -0.103 0.000 0.974 676 E CA 0.794 57.087 56.400 -0.178 0.000 0.808 676 E CB 0.119 29.724 29.700 -0.158 0.000 0.768 676 E HN 0.500 nan 8.360 nan 0.000 0.453 677 A N 0.862 123.631 122.820 -0.084 0.000 2.555 677 A HA 0.443 4.770 4.320 0.012 0.000 0.297 677 A C -2.840 174.689 177.584 -0.091 0.000 1.060 677 A CA -1.269 50.724 52.037 -0.073 0.000 0.710 677 A CB 1.260 20.230 19.000 -0.050 0.000 1.282 677 A HN -0.088 nan 8.150 nan 0.000 0.399 678 P HA 0.257 nan 4.420 nan 0.000 0.263 678 P C -0.559 176.669 177.300 -0.120 0.000 1.195 678 P CA 0.361 63.356 63.100 -0.175 0.000 0.762 678 P CB 0.386 31.934 31.700 -0.254 0.000 0.799 679 R N 2.314 122.759 120.500 -0.091 0.000 2.912 679 R HA 0.501 4.848 4.340 0.012 0.000 0.262 679 R C -0.371 175.929 176.300 -0.001 0.000 1.057 679 R CA -1.434 54.645 56.100 -0.035 0.000 0.981 679 R CB 0.029 30.336 30.300 0.010 0.000 1.201 679 R HN 0.234 nan 8.270 nan 0.000 0.484 680 L N 1.371 122.607 121.223 0.021 0.000 2.506 680 L HA 0.025 4.372 4.340 0.012 0.000 0.281 680 L C 2.093 179.034 176.870 0.119 0.000 1.228 680 L CA 0.648 55.545 54.840 0.096 0.000 0.850 680 L CB -0.062 42.022 42.059 0.042 0.000 1.110 680 L HN 0.610 nan 8.230 nan 0.000 0.496 681 I N 1.635 122.306 120.570 0.167 0.000 2.151 681 I HA -0.376 3.801 4.170 0.012 0.000 0.243 681 I C 2.356 178.505 176.117 0.055 0.000 1.080 681 I CA 1.743 63.101 61.300 0.096 0.000 1.339 681 I CB -0.340 37.648 38.000 -0.020 0.000 1.039 681 I HN 0.898 nan 8.210 nan 0.000 0.409 682 A N 0.322 123.171 122.820 0.048 0.000 1.917 682 A HA -0.277 4.051 4.320 0.012 0.000 0.219 682 A C 1.970 179.639 177.584 0.142 0.000 1.182 682 A CA 2.347 54.436 52.037 0.087 0.000 0.633 682 A CB -0.611 18.420 19.000 0.053 0.000 0.819 682 A HN 0.404 nan 8.150 nan 0.000 0.448 683 D N -0.440 120.028 120.400 0.114 0.000 2.194 683 D HA 0.083 4.730 4.640 0.012 0.000 0.204 683 D C 2.218 178.648 176.300 0.216 0.000 0.964 683 D CA 1.200 55.294 54.000 0.156 0.000 0.846 683 D CB -0.328 40.514 40.800 0.070 0.000 0.962 683 D HN 0.433 nan 8.370 nan 0.000 0.490 684 A N 0.573 123.485 122.820 0.153 0.000 1.898 684 A HA -0.147 4.180 4.320 0.012 0.000 0.216 684 A C 2.342 180.028 177.584 0.170 0.000 1.181 684 A CA 1.881 54.002 52.037 0.139 0.000 0.620 684 A CB -0.869 18.201 19.000 0.117 0.000 0.819 684 A HN 0.174 nan 8.150 nan 0.000 0.442 685 T N -0.488 114.192 114.554 0.209 0.000 2.652 685 T HA -0.194 4.163 4.350 0.012 0.000 0.267 685 T C 1.619 176.466 174.700 0.244 0.000 1.039 685 T CA 1.673 63.922 62.100 0.249 0.000 1.153 685 T CB -0.529 68.538 68.868 0.333 0.000 0.863 685 T HN 0.504 nan 8.240 nan 0.000 0.428 686 F N 2.649 122.683 119.950 0.141 0.000 2.087 686 F HA -0.276 4.259 4.527 0.012 0.000 0.299 686 F C 2.633 178.538 175.800 0.175 0.000 1.100 686 F CA 2.181 60.281 58.000 0.166 0.000 1.226 686 F CB -0.964 38.117 39.000 0.135 0.000 0.983 686 F HN 0.293 nan 8.300 nan 0.000 0.479 687 T N -2.143 112.466 114.554 0.091 0.000 2.759 687 T HA -0.122 4.235 4.350 0.012 0.000 0.269 687 T C 2.233 176.865 174.700 -0.114 0.000 1.042 687 T CA 1.315 63.383 62.100 -0.053 0.000 1.140 687 T CB -1.602 67.303 68.868 0.061 0.000 0.864 687 T HN 0.372 nan 8.240 nan 0.000 0.455 688 G N -0.094 108.681 108.800 -0.042 0.000 2.403 688 G HA2 -0.135 3.832 3.960 0.012 0.000 0.216 688 G HA3 -0.135 3.832 3.960 0.012 0.000 0.216 688 G C 1.353 176.173 174.900 -0.134 0.000 1.154 688 G CA 0.760 45.821 45.100 -0.066 0.000 0.784 688 G HN 0.703 nan 8.290 nan 0.000 0.538 689 H N 0.047 118.984 119.070 -0.222 0.000 2.321 689 H HA 0.078 4.641 4.556 0.012 0.000 0.300 689 H C 2.640 177.639 175.328 -0.549 0.000 1.087 689 H CA 1.641 57.482 56.048 -0.345 0.000 1.319 689 H CB 0.019 29.599 29.762 -0.303 0.000 1.379 689 H HN 0.210 nan 8.280 nan 0.000 0.501 690 R N 0.330 120.582 120.500 -0.414 0.000 2.080 690 R HA -0.139 4.208 4.340 0.012 0.000 0.236 690 R C 2.367 178.531 176.300 -0.227 0.000 1.137 690 R CA 1.944 57.854 56.100 -0.317 0.000 0.943 690 R CB -0.428 29.654 30.300 -0.364 0.000 0.846 690 R HN 0.421 nan 8.270 nan 0.000 0.431 691 V N -1.564 118.213 119.914 -0.228 0.000 2.490 691 V HA -0.105 4.022 4.120 0.012 0.000 0.250 691 V C 2.313 178.253 176.094 -0.258 0.000 1.061 691 V CA 1.736 63.900 62.300 -0.226 0.000 1.064 691 V CB -1.156 30.546 31.823 -0.202 0.000 0.670 691 V HN 0.367 nan 8.190 nan 0.000 0.461 692 A N 0.615 123.263 122.820 -0.287 0.000 1.877 692 A HA -0.118 4.209 4.320 0.012 0.000 0.216 692 A C 2.377 179.788 177.584 -0.289 0.000 1.186 692 A CA 1.669 53.517 52.037 -0.315 0.000 0.620 692 A CB -0.567 18.216 19.000 -0.361 0.000 0.822 692 A HN 0.462 nan 8.150 nan 0.000 0.443 693 R N 0.057 120.351 120.500 -0.343 0.000 2.152 693 R HA -0.063 4.284 4.340 0.012 0.000 0.232 693 R C 0.652 176.909 176.300 -0.072 0.000 1.117 693 R CA 1.369 57.320 56.100 -0.248 0.000 0.981 693 R CB -0.341 29.681 30.300 -0.464 0.000 0.870 693 R HN 0.710 nan 8.270 nan 0.000 0.451 694 E N -0.176 119.971 120.200 -0.088 0.000 2.558 694 E HA 0.051 4.408 4.350 0.012 0.000 0.205 694 E C 0.978 177.502 176.600 -0.126 0.000 1.006 694 E CA -0.295 56.080 56.400 -0.042 0.000 0.961 694 E CB 0.168 29.872 29.700 0.006 0.000 1.044 694 E HN 0.021 nan 8.360 nan 0.000 0.465 695 I N 1.752 122.216 120.570 -0.177 0.000 2.423 695 I HA -0.244 3.933 4.170 0.012 0.000 0.254 695 I C 1.635 177.680 176.117 -0.120 0.000 1.151 695 I CA 1.526 62.685 61.300 -0.235 0.000 1.421 695 I CB 0.243 38.029 38.000 -0.357 0.000 1.079 695 I HN -0.001 nan 8.210 nan 0.000 0.431 696 E N 0.529 120.709 120.200 -0.033 0.000 2.479 696 E HA 0.048 4.405 4.350 0.012 0.000 0.193 696 E C 0.531 177.143 176.600 0.020 0.000 1.049 696 E CA 0.049 56.466 56.400 0.029 0.000 0.870 696 E CB -0.111 29.637 29.700 0.080 0.000 0.944 696 E HN 0.534 nan 8.360 nan 0.000 0.492 697 E N 0.502 120.697 120.200 -0.009 0.000 2.391 697 E HA 0.171 4.529 4.350 0.012 0.000 0.255 697 E C 1.134 177.739 176.600 0.008 0.000 1.187 697 E CA 0.120 56.522 56.400 0.003 0.000 0.941 697 E CB 0.681 30.379 29.700 -0.004 0.000 1.010 697 E HN -0.016 nan 8.360 nan 0.000 0.458 698 A N 1.835 124.670 122.820 0.025 0.000 1.908 698 A HA -0.201 4.126 4.320 0.012 0.000 0.218 698 A C 1.081 178.700 177.584 0.058 0.000 1.181 698 A CA 1.767 53.830 52.037 0.044 0.000 0.627 698 A CB -0.164 18.861 19.000 0.041 0.000 0.818 698 A HN 0.470 nan 8.150 nan 0.000 0.445 699 N N -1.563 117.157 118.700 0.034 0.000 2.690 699 N HA 0.351 5.098 4.740 0.012 0.000 0.255 699 N C -2.716 172.766 175.510 -0.047 0.000 1.195 699 N CA -1.891 51.187 53.050 0.047 0.000 0.790 699 N CB 1.248 39.780 38.487 0.075 0.000 1.216 699 N HN -0.164 nan 8.380 nan 0.000 0.528 700 P HA -0.110 nan 4.420 nan 0.000 0.228 700 P C 1.017 178.135 177.300 -0.303 0.000 1.151 700 P CA 0.778 63.637 63.100 -0.402 0.000 0.770 700 P CB 0.452 31.579 31.700 -0.956 0.000 0.786 701 Q N -0.468 119.259 119.800 -0.120 0.000 2.224 701 Q HA -0.051 4.296 4.340 0.012 0.000 0.203 701 Q C 0.409 176.421 176.000 0.019 0.000 0.970 701 Q CA 1.174 56.993 55.803 0.027 0.000 0.865 701 Q CB -0.096 28.753 28.738 0.185 0.000 0.922 701 Q HN 0.112 nan 8.270 nan 0.000 0.445 702 I N 0.998 121.579 120.570 0.018 0.000 2.465 702 I HA 0.449 4.627 4.170 0.012 0.000 0.291 702 I C -0.400 175.741 176.117 0.041 0.000 1.014 702 I CA -1.184 60.140 61.300 0.040 0.000 1.093 702 I CB 0.910 38.938 38.000 0.048 0.000 1.267 702 I HN 0.050 nan 8.210 nan 0.000 0.431 703 A N 7.288 130.155 122.820 0.078 0.000 2.511 703 A HA 0.325 4.652 4.320 0.012 0.000 0.242 703 A C 0.508 178.135 177.584 0.073 0.000 1.069 703 A CA -0.214 51.889 52.037 0.109 0.000 0.763 703 A CB -0.001 19.114 19.000 0.192 0.000 1.001 703 A HN 0.734 nan 8.150 nan 0.000 0.498 704 I N 0.262 120.875 120.570 0.071 0.000 3.138 704 I HA 0.435 4.612 4.170 0.012 0.000 0.288 704 I C -2.252 173.867 176.117 0.004 0.000 1.148 704 I CA -1.909 59.411 61.300 0.034 0.000 1.315 704 I CB -0.284 37.740 38.000 0.040 0.000 1.426 704 I HN 0.324 nan 8.210 nan 0.000 0.615 705 P HA 0.126 nan 4.420 nan 0.000 0.269 705 P C -1.424 175.802 177.300 -0.122 0.000 1.209 705 P CA 0.299 63.292 63.100 -0.179 0.000 0.776 705 P CB 0.153 31.759 31.700 -0.156 0.000 0.876 706 Y N -1.329 118.922 120.300 -0.081 0.000 2.528 706 Y HA 0.547 5.104 4.550 0.012 0.000 0.335 706 Y C 0.174 176.009 175.900 -0.108 0.000 1.093 706 Y CA -1.554 56.466 58.100 -0.132 0.000 1.134 706 Y CB 1.071 39.425 38.460 -0.177 0.000 1.253 706 Y HN 0.079 nan 8.280 nan 0.000 0.478 707 K N 2.752 123.199 120.400 0.077 0.000 2.416 707 K HA 0.211 4.538 4.320 0.012 0.000 0.283 707 K C -0.588 176.140 176.600 0.214 0.000 1.037 707 K CA -0.078 56.234 56.287 0.043 0.000 0.995 707 K CB 0.503 32.918 32.500 -0.141 0.000 0.938 707 K HN 0.666 nan 8.250 nan 0.000 0.475 708 R N 2.229 122.824 120.500 0.159 0.000 2.312 708 R HA 0.124 4.471 4.340 0.012 0.000 0.311 708 R C -0.270 176.132 176.300 0.170 0.000 1.004 708 R CA -0.420 55.792 56.100 0.185 0.000 0.902 708 R CB 1.152 31.505 30.300 0.089 0.000 1.073 708 R HN 0.558 nan 8.270 nan 0.000 0.457 709 E N 2.330 122.630 120.200 0.166 0.000 2.373 709 E HA 0.155 4.512 4.350 0.012 0.000 0.233 709 E C -0.847 175.802 176.600 0.082 0.000 1.035 709 E CA -0.144 56.333 56.400 0.128 0.000 0.930 709 E CB 1.363 31.131 29.700 0.113 0.000 1.278 709 E HN 0.418 nan 8.360 nan 0.000 0.452 710 T N 1.399 115.997 114.554 0.074 0.000 2.893 710 T HA 0.322 4.679 4.350 0.012 0.000 0.291 710 T C 0.197 174.931 174.700 0.057 0.000 1.028 710 T CA -0.605 61.529 62.100 0.057 0.000 0.995 710 T CB 1.836 70.737 68.868 0.055 0.000 1.051 710 T HN 0.317 nan 8.240 nan 0.000 0.470 711 I N 2.409 123.013 120.570 0.057 0.000 2.815 711 I HA 0.331 4.508 4.170 0.012 0.000 0.291 711 I C 0.419 176.580 176.117 0.074 0.000 1.209 711 I CA -0.118 61.222 61.300 0.067 0.000 1.431 711 I CB 0.346 38.397 38.000 0.086 0.000 1.351 711 I HN 0.738 nan 8.210 nan 0.000 0.585 712 A N 8.898 131.748 122.820 0.050 0.000 2.269 712 A HA 0.139 4.466 4.320 0.012 0.000 0.302 712 A C -0.304 177.304 177.584 0.041 0.000 1.266 712 A CA -0.601 51.462 52.037 0.043 0.000 0.894 712 A CB 0.184 19.180 19.000 -0.008 0.000 1.147 712 A HN 0.893 nan 8.150 nan 0.000 0.537 713 W N 3.044 124.289 121.300 -0.092 0.000 2.257 713 W HA 0.312 4.980 4.660 0.012 0.000 0.337 713 W C 0.803 177.111 176.519 -0.351 0.000 1.321 713 W CA 1.712 58.976 57.345 -0.136 0.000 1.267 713 W CB 0.411 29.833 29.460 -0.064 0.000 1.187 713 W HN 1.418 nan 8.180 nan 0.000 0.565 714 G N 3.112 110.989 108.800 -1.539 0.000 2.213 714 G HA2 -0.243 3.724 3.960 0.012 0.000 0.226 714 G HA3 -0.243 3.724 3.960 0.012 0.000 0.226 714 G C -0.060 174.122 174.900 -1.196 0.000 0.992 714 G CA 0.221 44.006 45.100 -2.192 0.000 0.632 714 G HN 0.591 nan 8.290 nan 0.000 0.511 715 T N 4.027 118.238 114.554 -0.572 0.000 2.772 715 T HA 0.605 4.962 4.350 0.012 0.000 0.288 715 T C -2.376 172.261 174.700 -0.105 0.000 0.994 715 T CA -0.773 61.175 62.100 -0.254 0.000 0.951 715 T CB 2.763 71.541 68.868 -0.149 0.000 0.933 715 T HN 0.254 nan 8.240 nan 0.000 0.447 716 P HA 0.179 nan 4.420 nan 0.000 0.284 716 P C 0.719 178.061 177.300 0.071 0.000 1.253 716 P CA -0.471 62.668 63.100 0.065 0.000 0.800 716 P CB 1.010 32.758 31.700 0.078 0.000 0.961 717 H N 2.968 122.048 119.070 0.017 0.000 2.353 717 H HA -0.063 4.500 4.556 0.012 0.000 0.300 717 H C 0.615 175.946 175.328 0.006 0.000 1.090 717 H CA 0.817 56.868 56.048 0.006 0.000 1.327 717 H CB 0.222 29.990 29.762 0.011 0.000 1.383 717 H HN 0.334 nan 8.280 nan 0.000 0.508 718 M N 2.604 122.220 119.600 0.026 0.000 2.188 718 M HA 0.252 4.739 4.480 0.012 0.000 0.354 718 M C -2.499 173.769 176.300 -0.054 0.000 1.342 718 M CA -1.515 53.762 55.300 -0.038 0.000 1.117 718 M CB 1.282 33.913 32.600 0.052 0.000 1.670 718 M HN -0.159 nan 8.290 nan 0.000 0.466 719 P HA 0.190 nan 4.420 nan 0.000 0.263 719 P C 0.499 177.784 177.300 -0.025 0.000 1.195 719 P CA 0.984 64.052 63.100 -0.054 0.000 0.762 719 P CB 0.543 32.208 31.700 -0.057 0.000 0.799 720 G N 2.087 110.877 108.800 -0.017 0.000 2.184 720 G HA2 -0.183 3.784 3.960 0.012 0.000 0.264 720 G HA3 -0.183 3.784 3.960 0.012 0.000 0.264 720 G C 0.661 175.560 174.900 -0.001 0.000 0.975 720 G CA -0.101 44.994 45.100 -0.008 0.000 0.642 720 G HN 0.879 nan 8.290 nan 0.000 0.536 721 G N -0.554 108.250 108.800 0.006 0.000 2.621 721 G HA2 0.425 4.392 3.960 0.012 0.000 0.271 721 G HA3 0.425 4.392 3.960 0.012 0.000 0.271 721 G C -0.079 174.824 174.900 0.006 0.000 1.236 721 G CA 0.192 45.298 45.100 0.011 0.000 0.958 721 G HN 0.514 nan 8.290 nan 0.000 0.512 722 N N -0.177 118.508 118.700 -0.025 0.000 2.501 722 N HA 0.203 4.950 4.740 0.012 0.000 0.245 722 N C 0.849 176.281 175.510 -0.131 0.000 0.974 722 N CA -1.117 51.872 53.050 -0.101 0.000 0.941 722 N CB 0.885 39.289 38.487 -0.137 0.000 1.122 722 N HN 0.356 nan 8.380 nan 0.000 0.507 723 F N 2.136 121.987 119.950 -0.164 0.000 2.451 723 F HA 0.260 4.794 4.527 0.012 0.000 0.299 723 F C 0.482 176.147 175.800 -0.226 0.000 1.101 723 F CA 0.132 57.985 58.000 -0.246 0.000 1.436 723 F CB -0.173 38.534 39.000 -0.488 0.000 1.074 723 F HN 0.104 nan 8.300 nan 0.000 0.553 724 K N 1.488 121.309 120.400 -0.965 0.000 2.168 724 K HA 0.319 4.646 4.320 0.012 0.000 0.258 724 K C 0.074 176.548 176.600 -0.210 0.000 1.010 724 K CA -0.660 55.244 56.287 -0.638 0.000 0.929 724 K CB 1.105 33.211 32.500 -0.657 0.000 0.998 724 K HN 0.115 nan 8.250 nan 0.000 0.479 725 I N 2.759 123.288 120.570 -0.068 0.000 2.668 725 I HA -0.115 4.062 4.170 0.012 0.000 0.285 725 I C -0.007 175.931 176.117 -0.299 0.000 1.168 725 I CA 0.973 62.165 61.300 -0.181 0.000 1.424 725 I CB 0.122 38.016 38.000 -0.176 0.000 1.377 725 I HN 0.490 nan 8.210 nan 0.000 0.560 726 E N 6.162 126.140 120.200 -0.370 0.000 2.260 726 E HA 0.364 4.722 4.350 0.012 0.000 0.266 726 E C -1.559 174.830 176.600 -0.351 0.000 0.887 726 E CA -0.750 55.468 56.400 -0.302 0.000 0.777 726 E CB 1.608 31.214 29.700 -0.158 0.000 1.205 726 E HN 0.286 nan 8.360 nan 0.000 0.414 727 Y N 1.363 121.662 120.300 -0.003 0.000 2.301 727 Y HA 0.228 4.785 4.550 0.012 0.000 0.325 727 Y C 0.629 176.527 175.900 -0.004 0.000 1.203 727 Y CA -0.598 57.502 58.100 -0.001 0.000 1.255 727 Y CB 0.936 39.396 38.460 -0.001 0.000 1.232 727 Y HN 0.176 nan 8.280 nan 0.000 0.501 728 K N 3.505 124.008 120.400 0.172 0.000 2.263 728 K HA 0.435 4.762 4.320 0.012 0.000 0.282 728 K C -0.638 176.010 176.600 0.080 0.000 1.089 728 K CA -0.325 56.015 56.287 0.088 0.000 0.907 728 K CB 0.351 32.887 32.500 0.060 0.000 1.148 728 K HN 0.544 nan 8.250 nan 0.000 0.470 729 V N 0.000 119.952 119.914 0.063 0.000 2.409 729 V HA 0.000 4.127 4.120 0.012 0.000 0.244 729 V CA 0.000 62.325 62.300 0.041 0.000 1.235 729 V CB 0.000 31.850 31.823 0.045 0.000 1.184 729 V HN 0.000 nan 8.190 nan 0.000 0.556