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 2tmd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARDPKHDILF EPIQIGPKTL RNRFYQVPHC IGAGSDKPGF QSAHRSVKAE DATA SEQUENCE GGWAALNTEY CSINPESDDT HRLSARIWDE GDVRNLKAMT DEVHKYGALA DATA SEQUENCE GVELWYGGAH APNMESRATP RGPSQYASEF ETLSYCKEMD LSDIAQVQQF DATA SEQUENCE YVDAAKRSRD AGFDIVYVYG AHSYLPLQFL NPYYNKRTDK YGGSLENRAR DATA SEQUENCE FWLETLEKVK HAVGSDCAIA TRFGVDTVYG PGQIEAEVDG QKFVEMADSL DATA SEQUENCE VDMWDITIGD IAEWGEDAGP SRFYQQGHTI PWVKLVKQVS KKPVLGVGRY DATA SEQUENCE TDPEKMIEIV TKGYADIIGC ARPSIADPFL PQKVEQGRYD DIRVCIGCNV DATA SEQUENCE CISRWEIGGP PMICTQNATA GEEYRRGWHP EKFRQTKNKD SVLIVGAGPS DATA SEQUENCE GSEAARVLME SGYTVHLTDT AEKIGGHLNQ VAALPGLGEW SYHRDYRETQ DATA SEQUENCE ITKLLKKNKE SQLALGQKPM TADDVLQYGA DKVIIATGAR WNTDGTNCLT DATA SEQUENCE HDPIPGADAS LPDQLTPEQV MDGKKKIGKR VVILNADTYF MAPSLAEKLA DATA SEQUENCE TAGHEVTIVS GVHLANYMHF TLEYPNMMRR LHELHVEELG DHFCSRIEPG DATA SEQUENCE RMEIYNIWGD GSKRTYRGPG VSPRDANTSH RWIEFDSLVL VTGRHSECTL DATA SEQUENCE WNELKARESE WAENDIKGIY LIGDAEAPRL IADATFTGHR VAREIEEANP DATA SEQUENCE QIAIPYKRET IAWGTPHMPG GNFKIEYKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 2 R N 2.030 122.526 120.500 -0.007 0.000 2.449 2 R HA 0.107 4.444 4.340 -0.006 0.000 0.296 2 R C -0.976 175.403 176.300 0.131 0.000 1.047 2 R CA -0.067 56.092 56.100 0.098 0.000 1.018 2 R CB 0.130 30.468 30.300 0.064 0.000 0.962 2 R HN 0.423 nan 8.270 nan 0.000 0.428 3 D N 5.618 126.132 120.400 0.190 0.000 2.531 3 D HA -0.043 4.594 4.640 -0.006 0.000 0.239 3 D C -1.607 174.656 176.300 -0.062 0.000 1.144 3 D CA -1.261 52.710 54.000 -0.048 0.000 0.869 3 D CB 1.351 41.917 40.800 -0.390 0.000 1.160 3 D HN 0.379 nan 8.370 nan 0.000 0.484 4 P HA -0.125 nan 4.420 nan 0.000 0.218 4 P C 1.094 178.398 177.300 0.006 0.000 1.148 4 P CA 1.233 64.336 63.100 0.005 0.000 0.822 4 P CB 0.255 31.954 31.700 -0.002 0.000 0.784 5 K N -1.250 119.103 120.400 -0.078 0.000 2.160 5 K HA -0.182 4.134 4.320 -0.006 0.000 0.206 5 K C 1.453 178.118 176.600 0.109 0.000 1.047 5 K CA 1.248 57.509 56.287 -0.042 0.000 0.930 5 K CB -0.513 31.909 32.500 -0.129 0.000 0.720 5 K HN 0.460 nan 8.250 nan 0.000 0.450 6 H N -0.655 118.487 119.070 0.119 0.000 2.524 6 H HA 0.038 4.590 4.556 -0.005 0.000 0.280 6 H C 0.657 176.142 175.328 0.263 0.000 1.018 6 H CA -0.558 55.598 56.048 0.180 0.000 1.165 6 H CB 0.424 30.356 29.762 0.282 0.000 1.411 6 H HN 0.158 nan 8.280 nan 0.000 0.569 7 D N 0.960 121.535 120.400 0.292 0.000 2.144 7 D HA -0.122 4.515 4.640 -0.006 0.000 0.200 7 D C 2.119 178.551 176.300 0.219 0.000 0.978 7 D CA 0.782 54.949 54.000 0.279 0.000 0.833 7 D CB -0.038 40.856 40.800 0.156 0.000 0.961 7 D HN 0.527 nan 8.370 nan 0.000 0.470 8 I N -0.706 119.932 120.570 0.113 0.000 2.248 8 I HA -0.254 3.913 4.170 -0.006 0.000 0.248 8 I C 1.784 177.859 176.117 -0.071 0.000 1.107 8 I CA 0.861 62.173 61.300 0.019 0.000 1.373 8 I CB -0.562 37.425 38.000 -0.022 0.000 1.055 8 I HN -0.067 nan 8.210 nan 0.000 0.418 9 L N 0.262 121.397 121.223 -0.146 0.000 2.261 9 L HA -0.109 4.228 4.340 -0.006 0.000 0.216 9 L C 1.541 177.978 176.870 -0.721 0.000 1.114 9 L CA 1.711 56.242 54.840 -0.515 0.000 0.777 9 L CB -1.222 40.475 42.059 -0.603 0.000 0.910 9 L HN 0.294 nan 8.230 nan 0.000 0.440 10 F N -1.155 118.835 119.950 0.067 0.000 2.668 10 F HA 0.235 4.759 4.527 -0.006 0.000 0.301 10 F C 0.910 176.743 175.800 0.055 0.000 1.106 10 F CA -0.789 57.265 58.000 0.090 0.000 1.289 10 F CB -0.090 38.972 39.000 0.103 0.000 1.006 10 F HN 0.006 nan 8.300 nan 0.000 0.535 11 E N 3.624 123.867 120.200 0.072 0.000 2.283 11 E HA 0.182 4.529 4.350 -0.006 0.000 0.278 11 E C -2.273 174.349 176.600 0.037 0.000 1.027 11 E CA -2.023 54.412 56.400 0.059 0.000 0.843 11 E CB 0.587 30.304 29.700 0.028 0.000 1.062 11 E HN -0.053 nan 8.360 nan 0.000 0.401 12 P HA 0.113 nan 4.420 nan 0.000 0.272 12 P C -0.603 176.714 177.300 0.030 0.000 1.223 12 P CA 0.085 63.215 63.100 0.050 0.000 0.784 12 P CB 0.914 32.649 31.700 0.057 0.000 0.923 13 I N 0.408 120.997 120.570 0.032 0.000 2.569 13 I HA 0.216 4.382 4.170 -0.006 0.000 0.290 13 I C -0.720 175.415 176.117 0.029 0.000 1.088 13 I CA -0.811 60.501 61.300 0.020 0.000 1.047 13 I CB 2.175 40.176 38.000 0.002 0.000 1.237 13 I HN 0.138 nan 8.210 nan 0.000 0.421 14 Q N 7.451 127.263 119.800 0.021 0.000 2.296 14 Q HA 0.446 4.783 4.340 -0.006 0.000 0.257 14 Q C -1.020 174.989 176.000 0.014 0.000 0.942 14 Q CA -0.499 55.318 55.803 0.022 0.000 0.939 14 Q CB 1.515 30.263 28.738 0.016 0.000 1.198 14 Q HN 0.631 nan 8.270 nan 0.000 0.429 15 I N 0.516 121.097 120.570 0.019 0.000 2.405 15 I HA 0.604 4.771 4.170 -0.006 0.000 0.280 15 I C 0.765 176.881 176.117 -0.001 0.000 1.027 15 I CA -0.492 60.809 61.300 0.002 0.000 1.161 15 I CB 1.136 39.137 38.000 0.003 0.000 1.300 15 I HN 0.724 nan 8.210 nan 0.000 0.463 16 G N 7.306 116.099 108.800 -0.013 0.000 2.611 16 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.301 16 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.301 16 G C -1.590 173.311 174.900 0.001 0.000 1.233 16 G CA 0.288 45.380 45.100 -0.013 0.000 0.993 16 G HN 0.598 nan 8.290 nan 0.000 0.553 17 P HA 0.229 nan 4.420 nan 0.000 0.253 17 P C 0.172 177.484 177.300 0.020 0.000 1.260 17 P CA 0.873 63.980 63.100 0.010 0.000 0.800 17 P CB 0.281 31.986 31.700 0.008 0.000 1.162 18 K N -0.199 120.218 120.400 0.028 0.000 2.281 18 K HA 0.548 4.864 4.320 -0.006 0.000 0.242 18 K C -0.235 176.394 176.600 0.049 0.000 0.971 18 K CA -0.363 55.951 56.287 0.045 0.000 0.834 18 K CB 1.615 34.154 32.500 0.065 0.000 1.181 18 K HN -0.251 nan 8.250 nan 0.000 0.435 19 T N 1.638 116.227 114.554 0.059 0.000 2.840 19 T HA 0.415 4.762 4.350 -0.006 0.000 0.287 19 T C 0.088 174.841 174.700 0.088 0.000 0.991 19 T CA -0.673 61.465 62.100 0.062 0.000 0.964 19 T CB 0.762 69.660 68.868 0.051 0.000 0.954 19 T HN 0.235 nan 8.240 nan 0.000 0.438 20 L N 4.236 125.519 121.223 0.100 0.000 2.360 20 L HA 0.340 4.677 4.340 -0.006 0.000 0.276 20 L C 2.308 179.244 176.870 0.111 0.000 1.121 20 L CA -0.642 54.277 54.840 0.131 0.000 0.845 20 L CB 0.727 42.878 42.059 0.153 0.000 1.143 20 L HN 0.682 nan 8.230 nan 0.000 0.452 21 R N 2.468 123.043 120.500 0.125 0.000 2.148 21 R HA -0.088 4.249 4.340 -0.006 0.000 0.227 21 R C -0.074 176.304 176.300 0.131 0.000 1.103 21 R CA 1.321 57.493 56.100 0.120 0.000 0.983 21 R CB -0.259 30.117 30.300 0.127 0.000 0.874 21 R HN 0.878 nan 8.270 nan 0.000 0.451 22 N N -1.603 117.173 118.700 0.126 0.000 3.449 22 N HA 0.156 4.893 4.740 -0.006 0.000 0.312 22 N C -0.408 175.108 175.510 0.010 0.000 1.582 22 N CA -0.980 52.114 53.050 0.073 0.000 0.850 22 N CB 0.479 39.045 38.487 0.131 0.000 1.822 22 N HN -0.206 nan 8.380 nan 0.000 0.577 23 R N -1.470 118.926 120.500 -0.174 0.000 2.334 23 R HA 0.457 4.793 4.340 -0.006 0.000 0.220 23 R C -0.799 175.316 176.300 -0.308 0.000 0.917 23 R CA -0.060 55.880 56.100 -0.267 0.000 1.073 23 R CB -0.446 29.595 30.300 -0.431 0.000 1.056 23 R HN 0.439 nan 8.270 nan 0.000 0.506 24 F N -0.029 119.883 119.950 -0.063 0.000 2.411 24 F HA 0.268 4.791 4.527 -0.006 0.000 0.355 24 F C -0.372 175.658 175.800 0.384 0.000 1.117 24 F CA -0.655 57.349 58.000 0.007 0.000 1.139 24 F CB 0.822 39.555 39.000 -0.445 0.000 1.120 24 F HN -0.091 nan 8.300 nan 0.000 0.493 25 Y N 3.829 124.477 120.300 0.580 0.000 2.354 25 Y HA 0.238 4.785 4.550 -0.006 0.000 0.330 25 Y C -0.612 175.545 175.900 0.427 0.000 1.011 25 Y CA -0.883 57.492 58.100 0.458 0.000 1.099 25 Y CB 1.163 39.781 38.460 0.264 0.000 1.179 25 Y HN 0.515 nan 8.280 nan 0.000 0.442 26 Q N 7.040 126.850 119.800 0.016 0.000 2.361 26 Q HA 0.379 4.716 4.340 -0.006 0.000 0.250 26 Q C -0.531 175.360 176.000 -0.181 0.000 1.023 26 Q CA -0.534 55.155 55.803 -0.190 0.000 0.915 26 Q CB 0.688 29.173 28.738 -0.421 0.000 1.238 26 Q HN 0.732 nan 8.270 nan 0.000 0.451 27 V N 2.705 122.689 119.914 0.117 0.000 3.237 27 V HA 0.352 4.469 4.120 -0.006 0.000 0.305 27 V C -2.349 173.738 176.094 -0.011 0.000 1.096 27 V CA -1.669 60.742 62.300 0.185 0.000 1.130 27 V CB -0.163 31.823 31.823 0.270 0.000 1.048 27 V HN 0.677 nan 8.190 nan 0.000 0.484 28 P HA 0.284 nan 4.420 nan 0.000 0.264 28 P C -1.002 176.172 177.300 -0.211 0.000 1.193 28 P CA 0.731 63.649 63.100 -0.303 0.000 0.763 28 P CB -0.124 31.266 31.700 -0.517 0.000 0.810 29 H N 0.344 119.252 119.070 -0.270 0.000 3.086 29 H HA 0.424 4.977 4.556 -0.005 0.000 0.353 29 H C -0.435 174.701 175.328 -0.320 0.000 1.134 29 H CA -1.243 54.626 56.048 -0.297 0.000 1.248 29 H CB -0.248 29.398 29.762 -0.193 0.000 1.878 29 H HN 0.577 nan 8.280 nan 0.000 0.527 30 C N 2.904 121.977 119.300 -0.379 0.000 2.641 30 C HA 0.346 4.803 4.460 -0.006 0.000 0.412 30 C C 1.454 176.335 174.990 -0.182 0.000 1.312 30 C CA 0.321 59.095 59.018 -0.407 0.000 1.838 30 C CB -1.307 25.860 27.740 -0.955 0.000 2.682 30 C HN 1.026 nan 8.230 nan 0.000 0.627 31 I N -0.937 119.502 120.570 -0.219 0.000 4.620 31 I HA 0.459 4.626 4.170 -0.006 0.000 0.347 31 I C 1.089 177.122 176.117 -0.142 0.000 1.302 31 I CA 0.289 61.459 61.300 -0.216 0.000 1.277 31 I CB -0.510 37.166 38.000 -0.541 0.000 1.566 31 I HN 1.248 nan 8.210 nan 0.000 0.547 32 G N 2.150 110.931 108.800 -0.032 0.000 2.182 32 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.248 32 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.248 32 G C 0.525 175.386 174.900 -0.065 0.000 1.042 32 G CA 0.548 45.688 45.100 0.066 0.000 0.775 32 G HN 0.854 nan 8.290 nan 0.000 0.501 33 A N -1.370 121.270 122.820 -0.299 0.000 1.971 33 A HA 0.744 5.061 4.320 -0.006 0.000 0.200 33 A C 2.551 179.999 177.584 -0.226 0.000 1.658 33 A CA 1.833 53.660 52.037 -0.349 0.000 0.962 33 A CB -0.398 18.114 19.000 -0.814 0.000 1.053 33 A HN 2.482 nan 8.150 nan 0.000 0.533 34 G N -0.193 108.460 108.800 -0.245 0.000 2.596 34 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.295 34 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.295 34 G C 0.770 175.553 174.900 -0.195 0.000 1.240 34 G CA 0.727 45.696 45.100 -0.218 0.000 0.985 34 G HN 1.038 nan 8.290 nan 0.000 0.555 35 S N 0.668 116.253 115.700 -0.191 0.000 2.554 35 S HA 0.263 4.730 4.470 -0.006 0.000 0.226 35 S C 1.074 175.606 174.600 -0.114 0.000 0.980 35 S CA 0.955 59.069 58.200 -0.144 0.000 0.939 35 S CB 0.389 63.491 63.200 -0.162 0.000 0.832 35 S HN 0.521 nan 8.310 nan 0.000 0.486 36 D N 1.654 121.976 120.400 -0.130 0.000 2.301 36 D HA 0.118 4.755 4.640 -0.006 0.000 0.206 36 D C 0.404 176.671 176.300 -0.056 0.000 0.979 36 D CA 0.832 54.773 54.000 -0.100 0.000 0.874 36 D CB 0.212 40.947 40.800 -0.108 0.000 0.968 36 D HN 0.058 nan 8.370 nan 0.000 0.510 37 K N 0.821 121.183 120.400 -0.064 0.000 2.606 37 K HA 0.219 4.536 4.320 -0.006 0.000 0.196 37 K C -1.950 174.595 176.600 -0.092 0.000 1.048 37 K CA -1.457 54.812 56.287 -0.030 0.000 1.017 37 K CB 1.997 34.542 32.500 0.075 0.000 1.413 37 K HN -0.093 nan 8.250 nan 0.000 0.568 38 P HA -0.088 nan 4.420 nan 0.000 0.222 38 P C 1.147 178.286 177.300 -0.268 0.000 1.153 38 P CA 0.823 63.828 63.100 -0.159 0.000 0.798 38 P CB 0.471 32.102 31.700 -0.115 0.000 0.796 39 G N -0.116 108.358 108.800 -0.544 0.000 2.404 39 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.215 39 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.215 39 G C 1.368 175.965 174.900 -0.504 0.000 1.174 39 G CA 0.216 44.631 45.100 -1.142 0.000 0.780 39 G HN 0.110 nan 8.290 nan 0.000 0.537 40 F N 1.825 121.527 119.950 -0.413 0.000 2.069 40 F HA -0.114 4.410 4.527 -0.005 0.000 0.298 40 F C 2.631 178.384 175.800 -0.078 0.000 1.113 40 F CA 1.914 59.840 58.000 -0.124 0.000 1.214 40 F CB -0.990 37.950 39.000 -0.101 0.000 0.978 40 F HN 0.294 nan 8.300 nan 0.000 0.474 41 Q N 0.258 120.017 119.800 -0.069 0.000 2.030 41 Q HA -0.194 4.142 4.340 -0.006 0.000 0.204 41 Q C 2.577 178.547 176.000 -0.051 0.000 0.986 41 Q CA 2.694 58.392 55.803 -0.174 0.000 0.843 41 Q CB -0.850 27.773 28.738 -0.191 0.000 0.904 41 Q HN 0.386 nan 8.270 nan 0.000 0.420 42 S N -1.010 114.658 115.700 -0.052 0.000 2.359 42 S HA -0.171 4.295 4.470 -0.006 0.000 0.224 42 S C 1.869 176.498 174.600 0.048 0.000 1.035 42 S CA 1.480 59.665 58.200 -0.025 0.000 1.018 42 S CB -0.633 62.538 63.200 -0.048 0.000 0.876 42 S HN 0.578 nan 8.310 nan 0.000 0.448 43 A N 0.133 123.023 122.820 0.116 0.000 1.898 43 A HA -0.069 4.247 4.320 -0.006 0.000 0.216 43 A C 1.966 179.642 177.584 0.153 0.000 1.181 43 A CA 2.006 54.146 52.037 0.172 0.000 0.620 43 A CB -1.247 17.915 19.000 0.270 0.000 0.819 43 A HN 0.783 nan 8.150 nan 0.000 0.442 44 H N -0.043 119.106 119.070 0.132 0.000 2.389 44 H HA -0.009 4.544 4.556 -0.005 0.000 0.299 44 H C 2.189 177.514 175.328 -0.005 0.000 1.081 44 H CA 1.887 57.998 56.048 0.106 0.000 1.345 44 H CB 0.053 29.939 29.762 0.208 0.000 1.393 44 H HN 0.363 nan 8.280 nan 0.000 0.520 45 R N -0.255 120.178 120.500 -0.111 0.000 2.093 45 R HA -0.017 4.320 4.340 -0.006 0.000 0.224 45 R C 2.481 178.689 176.300 -0.154 0.000 1.101 45 R CA 1.147 57.129 56.100 -0.197 0.000 0.979 45 R CB -0.363 29.861 30.300 -0.127 0.000 0.877 45 R HN 0.489 nan 8.270 nan 0.000 0.441 46 S N 1.500 117.152 115.700 -0.080 0.000 2.406 46 S HA -0.093 4.374 4.470 -0.006 0.000 0.228 46 S C 2.309 176.769 174.600 -0.233 0.000 1.020 46 S CA 1.031 59.191 58.200 -0.066 0.000 0.965 46 S CB -0.776 62.479 63.200 0.092 0.000 0.798 46 S HN 0.227 nan 8.310 nan 0.000 0.488 47 V N 0.100 119.905 119.914 -0.180 0.000 2.594 47 V HA -0.020 4.097 4.120 -0.006 0.000 0.253 47 V C 2.161 178.141 176.094 -0.190 0.000 1.069 47 V CA 1.635 63.827 62.300 -0.180 0.000 1.082 47 V CB -0.967 30.756 31.823 -0.167 0.000 0.680 47 V HN 0.382 nan 8.190 nan 0.000 0.469 48 K N 1.009 121.289 120.400 -0.199 0.000 2.116 48 K HA 0.185 4.502 4.320 -0.006 0.000 0.203 48 K C 2.445 179.043 176.600 -0.003 0.000 1.052 48 K CA 1.237 57.466 56.287 -0.097 0.000 0.952 48 K CB -0.399 31.922 32.500 -0.299 0.000 0.729 48 K HN 0.568 nan 8.250 nan 0.000 0.446 49 A N 1.872 124.635 122.820 -0.097 0.000 1.902 49 A HA -0.225 4.091 4.320 -0.006 0.000 0.217 49 A C 2.042 179.551 177.584 -0.126 0.000 1.181 49 A CA 1.735 53.759 52.037 -0.022 0.000 0.623 49 A CB -0.430 18.605 19.000 0.059 0.000 0.818 49 A HN 0.462 nan 8.150 nan 0.000 0.443 50 E N -0.273 119.663 120.200 -0.439 0.000 2.268 50 E HA -0.038 4.309 4.350 -0.006 0.000 0.195 50 E C 1.647 177.927 176.600 -0.533 0.000 0.995 50 E CA 0.930 57.041 56.400 -0.482 0.000 0.836 50 E CB -0.422 28.837 29.700 -0.736 0.000 0.763 50 E HN 0.441 nan 8.360 nan 0.000 0.491 51 G N -0.293 107.990 108.800 -0.862 0.000 2.920 51 G HA2 0.171 4.128 3.960 -0.006 0.000 0.208 51 G HA3 0.171 4.128 3.960 -0.006 0.000 0.208 51 G C 1.036 175.592 174.900 -0.573 0.000 1.159 51 G CA 0.150 44.513 45.100 -1.230 0.000 0.784 51 G HN 0.537 nan 8.290 nan 0.000 0.535 52 G N -1.627 106.982 108.800 -0.318 0.000 2.159 52 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.227 52 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.227 52 G C 0.108 174.888 174.900 -0.201 0.000 0.986 52 G CA -0.390 44.583 45.100 -0.212 0.000 0.651 52 G HN 0.276 nan 8.290 nan 0.000 0.523 53 W N 0.522 121.764 121.300 -0.096 0.000 2.308 53 W HA 0.543 5.199 4.660 -0.006 0.000 0.324 53 W C 1.437 177.986 176.519 0.051 0.000 1.387 53 W CA 0.239 57.587 57.345 0.005 0.000 1.250 53 W CB 0.791 30.226 29.460 -0.042 0.000 1.257 53 W HN 0.306 nan 8.180 nan 0.000 0.554 54 A N 3.439 126.442 122.820 0.305 0.000 1.898 54 A HA 0.293 4.610 4.320 -0.006 0.000 0.216 54 A C 0.975 178.681 177.584 0.203 0.000 1.181 54 A CA 1.588 53.768 52.037 0.238 0.000 0.620 54 A CB -0.428 18.724 19.000 0.254 0.000 0.819 54 A HN 0.651 nan 8.150 nan 0.000 0.442 55 A N -1.336 121.582 122.820 0.162 0.000 2.449 55 A HA 0.695 5.011 4.320 -0.006 0.000 0.302 55 A C -1.291 176.202 177.584 -0.152 0.000 1.048 55 A CA -0.476 51.562 52.037 0.002 0.000 0.708 55 A CB 1.067 20.044 19.000 -0.038 0.000 1.274 55 A HN 0.314 nan 8.150 nan 0.000 0.410 56 L N 2.499 123.650 121.223 -0.119 0.000 2.409 56 L HA 0.462 4.799 4.340 -0.006 0.000 0.272 56 L C -0.414 176.382 176.870 -0.123 0.000 0.980 56 L CA -0.455 54.288 54.840 -0.162 0.000 0.826 56 L CB 2.125 44.113 42.059 -0.119 0.000 1.268 56 L HN 0.684 nan 8.230 nan 0.000 0.407 57 N N 0.521 119.113 118.700 -0.180 0.000 2.384 57 N HA 0.463 5.200 4.740 -0.006 0.000 0.301 57 N C -0.297 175.097 175.510 -0.195 0.000 1.133 57 N CA -0.451 52.521 53.050 -0.131 0.000 0.853 57 N CB 2.292 40.688 38.487 -0.152 0.000 1.241 57 N HN 0.658 nan 8.380 nan 0.000 0.502 58 T N -1.670 112.787 114.554 -0.161 0.000 2.748 58 T HA 0.041 4.387 4.350 -0.006 0.000 0.304 58 T C 0.767 175.282 174.700 -0.309 0.000 1.041 58 T CA -0.534 61.435 62.100 -0.218 0.000 1.033 58 T CB 0.602 69.359 68.868 -0.185 0.000 0.995 58 T HN 0.501 nan 8.240 nan 0.000 0.536 59 E N 0.697 120.708 120.200 -0.316 0.000 2.605 59 E HA 0.031 4.378 4.350 -0.006 0.000 0.255 59 E C -0.212 176.268 176.600 -0.199 0.000 1.369 59 E CA -0.813 55.419 56.400 -0.281 0.000 1.017 59 E CB -0.047 29.522 29.700 -0.219 0.000 1.086 59 E HN 0.775 nan 8.360 nan 0.000 0.605 60 Y N -1.012 118.993 120.300 -0.491 0.000 2.805 60 Y HA 0.165 4.712 4.550 -0.006 0.000 0.331 60 Y C -0.191 175.573 175.900 -0.226 0.000 1.241 60 Y CA -1.890 55.952 58.100 -0.430 0.000 1.546 60 Y CB -0.269 37.786 38.460 -0.674 0.000 1.248 60 Y HN 0.405 nan 8.280 nan 0.000 0.559 61 C N 6.102 125.374 119.300 -0.047 0.000 2.291 61 C HA 0.512 4.969 4.460 -0.006 0.000 0.322 61 C C 0.441 175.515 174.990 0.139 0.000 1.205 61 C CA -0.618 58.362 59.018 -0.063 0.000 1.495 61 C CB -0.969 26.703 27.740 -0.113 0.000 2.127 61 C HN 1.060 nan 8.230 nan 0.000 0.452 62 S N 4.317 120.130 115.700 0.188 0.000 2.575 62 S HA 0.068 4.534 4.470 -0.006 0.000 0.295 62 S C 1.262 175.979 174.600 0.194 0.000 1.267 62 S CA -0.048 58.318 58.200 0.276 0.000 1.074 62 S CB 0.137 63.568 63.200 0.385 0.000 0.829 62 S HN 0.804 nan 8.310 nan 0.000 0.497 63 I N 1.975 122.570 120.570 0.041 0.000 3.251 63 I HA 0.364 4.531 4.170 -0.006 0.000 0.277 63 I C 0.477 176.539 176.117 -0.092 0.000 1.268 63 I CA -0.015 61.280 61.300 -0.007 0.000 1.449 63 I CB -0.305 37.596 38.000 -0.165 0.000 1.083 63 I HN 0.590 nan 8.210 nan 0.000 0.464 64 N N -0.423 118.153 118.700 -0.206 0.000 2.815 64 N HA 0.276 5.013 4.740 -0.006 0.000 0.253 64 N C -2.564 172.400 175.510 -0.910 0.000 1.202 64 N CA -1.032 51.577 53.050 -0.735 0.000 0.925 64 N CB 1.629 39.505 38.487 -1.019 0.000 1.622 64 N HN -0.400 nan 8.380 nan 0.000 0.497 65 P HA -0.159 nan 4.420 nan 0.000 0.220 65 P C 0.244 177.201 177.300 -0.572 0.000 1.144 65 P CA 1.283 63.579 63.100 -1.339 0.000 0.800 65 P CB 0.044 31.009 31.700 -1.225 0.000 0.772 66 E N -1.461 118.459 120.200 -0.466 0.000 2.489 66 E HA 0.032 4.379 4.350 -0.006 0.000 0.193 66 E C 0.406 176.762 176.600 -0.407 0.000 1.057 66 E CA 0.096 56.322 56.400 -0.289 0.000 0.866 66 E CB -0.166 29.461 29.700 -0.122 0.000 0.916 66 E HN -0.075 nan 8.360 nan 0.000 0.500 67 S N 1.173 116.542 115.700 -0.551 0.000 2.217 67 S HA 0.136 4.603 4.470 -0.006 0.000 0.168 67 S C -1.286 173.121 174.600 -0.321 0.000 1.526 67 S CA -0.807 56.933 58.200 -0.767 0.000 1.150 67 S CB 0.264 62.638 63.200 -1.376 0.000 1.158 67 S HN 0.316 nan 8.310 nan 0.000 0.473 68 D N 1.462 121.827 120.400 -0.059 0.000 2.303 68 D HA 0.333 4.970 4.640 -0.006 0.000 0.236 68 D C 0.409 176.856 176.300 0.245 0.000 1.068 68 D CA -0.448 53.668 54.000 0.193 0.000 0.830 68 D CB 1.555 42.463 40.800 0.181 0.000 1.109 68 D HN 0.188 nan 8.370 nan 0.000 0.496 69 D N 1.970 122.576 120.400 0.344 0.000 2.340 69 D HA 0.023 4.659 4.640 -0.006 0.000 0.220 69 D C -0.111 176.265 176.300 0.126 0.000 1.039 69 D CA 0.267 54.454 54.000 0.311 0.000 0.866 69 D CB 0.110 41.112 40.800 0.337 0.000 0.913 69 D HN 0.387 nan 8.370 nan 0.000 0.523 70 T N -0.144 114.468 114.554 0.096 0.000 2.819 70 T HA -0.137 4.209 4.350 -0.006 0.000 0.282 70 T C 1.230 176.002 174.700 0.120 0.000 1.013 70 T CA 0.540 62.680 62.100 0.066 0.000 1.159 70 T CB 0.210 69.121 68.868 0.073 0.000 1.007 70 T HN 0.446 nan 8.240 nan 0.000 0.514 71 H N 1.569 120.612 119.070 -0.045 0.000 2.555 71 H HA 0.232 4.785 4.556 -0.006 0.000 0.269 71 H C 0.984 176.237 175.328 -0.124 0.000 0.988 71 H CA -0.178 55.823 56.048 -0.078 0.000 1.178 71 H CB 0.264 29.968 29.762 -0.097 0.000 1.373 71 H HN 0.366 nan 8.280 nan 0.000 0.588 72 R N 0.391 120.595 120.500 -0.494 0.000 2.583 72 R HA 0.334 4.670 4.340 -0.006 0.000 0.268 72 R C -1.022 175.170 176.300 -0.180 0.000 1.101 72 R CA -1.017 54.768 56.100 -0.524 0.000 1.180 72 R CB 0.766 30.631 30.300 -0.727 0.000 1.128 72 R HN 0.152 nan 8.270 nan 0.000 0.568 73 L N 0.986 122.166 121.223 -0.071 0.000 2.294 73 L HA 0.324 4.661 4.340 -0.006 0.000 0.283 73 L C -0.620 176.317 176.870 0.111 0.000 1.015 73 L CA 0.126 54.979 54.840 0.023 0.000 0.831 73 L CB 1.276 43.342 42.059 0.013 0.000 1.217 73 L HN 0.763 nan 8.230 nan 0.000 0.420 74 S N 3.854 119.433 115.700 -0.202 0.000 2.718 74 S HA 0.951 5.417 4.470 -0.006 0.000 0.300 74 S C 0.136 174.486 174.600 -0.416 0.000 1.117 74 S CA -0.387 57.423 58.200 -0.649 0.000 1.002 74 S CB 1.452 63.863 63.200 -1.316 0.000 1.092 74 S HN 0.967 nan 8.310 nan 0.000 0.542 75 A N 1.393 123.962 122.820 -0.419 0.000 2.346 75 A HA 0.650 4.967 4.320 -0.006 0.000 0.252 75 A C 0.286 177.677 177.584 -0.322 0.000 1.089 75 A CA -0.656 51.197 52.037 -0.307 0.000 0.797 75 A CB 0.132 18.985 19.000 -0.244 0.000 1.047 75 A HN 0.849 nan 8.150 nan 0.000 0.494 76 R N -0.039 120.253 120.500 -0.346 0.000 2.673 76 R HA 0.565 4.902 4.340 -0.006 0.000 0.281 76 R C -1.717 174.410 176.300 -0.287 0.000 0.991 76 R CA -0.664 55.161 56.100 -0.458 0.000 0.896 76 R CB 1.507 31.122 30.300 -1.141 0.000 1.201 76 R HN 0.528 nan 8.270 nan 0.000 0.457 77 I N 1.826 122.329 120.570 -0.111 0.000 2.976 77 I HA 0.237 4.404 4.170 -0.006 0.000 0.328 77 I C -0.285 175.941 176.117 0.182 0.000 1.396 77 I CA -0.491 60.823 61.300 0.024 0.000 0.869 77 I CB 0.218 38.239 38.000 0.036 0.000 2.156 77 I HN 0.641 nan 8.210 nan 0.000 0.595 78 W N 1.487 122.769 121.300 -0.031 0.000 2.494 78 W HA 0.148 4.805 4.660 -0.005 0.000 0.286 78 W C 0.725 177.230 176.519 -0.024 0.000 1.218 78 W CA 0.437 57.750 57.345 -0.054 0.000 1.313 78 W CB -0.638 28.788 29.460 -0.057 0.000 1.105 78 W HN 0.462 nan 8.180 nan 0.000 0.561 79 D N -2.917 117.622 120.400 0.232 0.000 2.921 79 D HA 0.116 4.753 4.640 -0.006 0.000 0.329 79 D C 0.416 176.763 176.300 0.079 0.000 1.293 79 D CA -0.446 53.640 54.000 0.144 0.000 0.964 79 D CB 0.518 41.417 40.800 0.165 0.000 1.435 79 D HN -0.250 nan 8.370 nan 0.000 0.548 80 E N -0.407 119.816 120.200 0.038 0.000 2.216 80 E HA 0.151 4.498 4.350 -0.006 0.000 0.192 80 E C 2.033 178.588 176.600 -0.075 0.000 0.988 80 E CA 1.153 57.549 56.400 -0.006 0.000 0.834 80 E CB -0.506 29.187 29.700 -0.011 0.000 0.772 80 E HN 0.560 nan 8.360 nan 0.000 0.479 81 G N 1.382 110.097 108.800 -0.142 0.000 2.442 81 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.219 81 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.219 81 G C 1.130 175.871 174.900 -0.264 0.000 1.141 81 G CA 1.108 45.933 45.100 -0.457 0.000 0.763 81 G HN 0.156 nan 8.290 nan 0.000 0.554 82 D N 0.002 120.385 120.400 -0.029 0.000 2.149 82 D HA -0.086 4.551 4.640 -0.006 0.000 0.201 82 D C 2.885 179.188 176.300 0.004 0.000 0.972 82 D CA 1.318 55.325 54.000 0.011 0.000 0.835 82 D CB -0.295 40.503 40.800 -0.003 0.000 0.966 82 D HN 0.334 nan 8.370 nan 0.000 0.476 83 V N 0.234 120.155 119.914 0.011 0.000 2.548 83 V HA -0.104 4.013 4.120 -0.006 0.000 0.249 83 V C 2.318 178.403 176.094 -0.015 0.000 1.055 83 V CA 1.322 63.641 62.300 0.031 0.000 1.065 83 V CB -0.363 31.487 31.823 0.046 0.000 0.681 83 V HN -0.004 nan 8.190 nan 0.000 0.462 84 R N 0.525 120.996 120.500 -0.048 0.000 2.070 84 R HA -0.198 4.139 4.340 -0.006 0.000 0.233 84 R C 2.213 178.476 176.300 -0.063 0.000 1.137 84 R CA 2.387 58.448 56.100 -0.065 0.000 0.945 84 R CB -0.518 29.724 30.300 -0.096 0.000 0.845 84 R HN 0.583 nan 8.270 nan 0.000 0.430 85 N N 0.593 119.256 118.700 -0.061 0.000 2.166 85 N HA -0.122 4.614 4.740 -0.006 0.000 0.186 85 N C 1.741 177.222 175.510 -0.049 0.000 1.019 85 N CA 1.142 54.163 53.050 -0.048 0.000 0.856 85 N CB -0.144 38.333 38.487 -0.016 0.000 0.993 85 N HN 0.266 nan 8.380 nan 0.000 0.426 86 L N 0.204 121.413 121.223 -0.024 0.000 2.270 86 L HA 0.008 4.345 4.340 -0.006 0.000 0.210 86 L C 2.148 178.951 176.870 -0.112 0.000 1.104 86 L CA 0.565 55.406 54.840 0.001 0.000 0.804 86 L CB -0.139 42.014 42.059 0.158 0.000 0.937 86 L HN 0.130 nan 8.230 nan 0.000 0.450 87 K N 0.757 121.085 120.400 -0.120 0.000 2.209 87 K HA -0.164 4.153 4.320 -0.006 0.000 0.204 87 K C 2.072 178.581 176.600 -0.152 0.000 1.048 87 K CA 1.169 57.352 56.287 -0.174 0.000 0.940 87 K CB -0.030 32.408 32.500 -0.104 0.000 0.729 87 K HN 0.246 nan 8.250 nan 0.000 0.451 88 A N 1.322 124.077 122.820 -0.108 0.000 1.948 88 A HA -0.229 4.088 4.320 -0.006 0.000 0.220 88 A C 2.158 179.680 177.584 -0.104 0.000 1.177 88 A CA 1.834 53.818 52.037 -0.088 0.000 0.636 88 A CB -0.593 18.361 19.000 -0.076 0.000 0.815 88 A HN 0.502 nan 8.150 nan 0.000 0.449 89 M N 0.414 119.932 119.600 -0.136 0.000 2.160 89 M HA -0.107 4.370 4.480 -0.006 0.000 0.264 89 M C 2.279 178.444 176.300 -0.225 0.000 1.073 89 M CA 2.512 57.728 55.300 -0.139 0.000 1.142 89 M CB -1.114 31.419 32.600 -0.111 0.000 1.358 89 M HN 0.607 nan 8.290 nan 0.000 0.422 90 T N -1.657 112.671 114.554 -0.377 0.000 2.821 90 T HA -0.126 4.221 4.350 -0.006 0.000 0.267 90 T C 1.423 175.791 174.700 -0.553 0.000 1.046 90 T CA 1.570 63.307 62.100 -0.605 0.000 1.139 90 T CB -0.605 67.799 68.868 -0.773 0.000 0.871 90 T HN 0.267 nan 8.240 nan 0.000 0.454 91 D N 1.205 121.459 120.400 -0.243 0.000 2.117 91 D HA -0.049 4.588 4.640 -0.006 0.000 0.197 91 D C 2.225 178.497 176.300 -0.047 0.000 0.987 91 D CA 1.236 55.194 54.000 -0.072 0.000 0.829 91 D CB -0.350 40.426 40.800 -0.040 0.000 0.961 91 D HN 0.452 nan 8.370 nan 0.000 0.460 92 E N 0.128 120.298 120.200 -0.049 0.000 2.107 92 E HA -0.107 4.239 4.350 -0.006 0.000 0.191 92 E C 2.124 178.799 176.600 0.124 0.000 0.982 92 E CA 0.615 57.045 56.400 0.049 0.000 0.809 92 E CB 0.004 29.753 29.700 0.081 0.000 0.756 92 E HN 0.228 nan 8.360 nan 0.000 0.459 93 V N -1.858 118.062 119.914 0.009 0.000 2.667 93 V HA -0.176 3.941 4.120 -0.006 0.000 0.252 93 V C 1.739 177.900 176.094 0.111 0.000 1.065 93 V CA 1.893 64.235 62.300 0.071 0.000 1.083 93 V CB -0.803 30.988 31.823 -0.053 0.000 0.692 93 V HN 0.300 nan 8.190 nan 0.000 0.468 94 H N 0.329 119.420 119.070 0.035 0.000 2.389 94 H HA -0.035 4.518 4.556 -0.005 0.000 0.299 94 H C 2.326 177.634 175.328 -0.033 0.000 1.081 94 H CA 1.505 57.555 56.048 0.003 0.000 1.345 94 H CB 0.045 29.789 29.762 -0.030 0.000 1.393 94 H HN 0.362 nan 8.280 nan 0.000 0.520 95 K N 0.407 120.824 120.400 0.028 0.000 2.173 95 K HA -0.206 4.111 4.320 -0.006 0.000 0.207 95 K C 0.404 176.777 176.600 -0.378 0.000 1.046 95 K CA 1.461 57.617 56.287 -0.219 0.000 0.929 95 K CB 0.040 32.312 32.500 -0.379 0.000 0.720 95 K HN 0.410 nan 8.250 nan 0.000 0.453 96 Y N -0.742 119.598 120.300 0.066 0.000 2.607 96 Y HA 0.218 4.765 4.550 -0.005 0.000 0.266 96 Y C 1.049 176.986 175.900 0.062 0.000 1.178 96 Y CA 0.119 58.253 58.100 0.057 0.000 1.226 96 Y CB 0.996 39.483 38.460 0.045 0.000 1.144 96 Y HN 0.161 nan 8.280 nan 0.000 0.528 97 G N 0.364 109.254 108.800 0.149 0.000 2.176 97 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.252 97 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.252 97 G C 0.164 175.156 174.900 0.154 0.000 1.024 97 G CA 0.128 45.305 45.100 0.128 0.000 0.755 97 G HN 0.645 nan 8.290 nan 0.000 0.507 98 A N -0.695 122.238 122.820 0.189 0.000 2.299 98 A HA 0.902 5.219 4.320 -0.006 0.000 0.332 98 A C 0.404 178.115 177.584 0.210 0.000 1.131 98 A CA -0.755 51.389 52.037 0.177 0.000 0.844 98 A CB 1.025 20.119 19.000 0.156 0.000 1.251 98 A HN 0.741 nan 8.150 nan 0.000 0.486 99 L N 0.555 121.887 121.223 0.181 0.000 2.399 99 L HA 0.597 4.934 4.340 -0.006 0.000 0.266 99 L C 0.534 177.484 176.870 0.134 0.000 1.114 99 L CA -0.422 54.537 54.840 0.199 0.000 0.804 99 L CB 1.338 43.507 42.059 0.183 0.000 1.146 99 L HN 0.762 nan 8.230 nan 0.000 0.451 100 A N 1.197 124.104 122.820 0.146 0.000 2.331 100 A HA 0.796 5.112 4.320 -0.006 0.000 0.320 100 A C -0.119 177.661 177.584 0.327 0.000 1.138 100 A CA -0.299 51.807 52.037 0.115 0.000 0.790 100 A CB 1.449 20.374 19.000 -0.124 0.000 1.206 100 A HN 0.776 nan 8.150 nan 0.000 0.470 101 G N -0.352 108.628 108.800 0.301 0.000 2.498 101 G HA2 0.623 4.580 3.960 -0.006 0.000 0.312 101 G HA3 0.623 4.580 3.960 -0.006 0.000 0.312 101 G C -1.388 173.541 174.900 0.048 0.000 1.230 101 G CA -0.566 44.696 45.100 0.269 0.000 0.968 101 G HN 1.412 nan 8.290 nan 0.000 0.481 102 V N -0.037 119.754 119.914 -0.206 0.000 2.789 102 V HA 0.680 4.796 4.120 -0.006 0.000 0.311 102 V C -0.912 175.102 176.094 -0.133 0.000 1.073 102 V CA -0.893 61.105 62.300 -0.503 0.000 0.921 102 V CB 1.961 33.047 31.823 -1.228 0.000 1.009 102 V HN 0.816 nan 8.190 nan 0.000 0.426 103 E N 5.998 126.089 120.200 -0.183 0.000 2.121 103 E HA 0.394 4.741 4.350 -0.006 0.000 0.255 103 E C -1.081 175.551 176.600 0.054 0.000 0.906 103 E CA -0.551 55.773 56.400 -0.127 0.000 0.745 103 E CB 0.937 30.347 29.700 -0.484 0.000 1.155 103 E HN 0.713 nan 8.360 nan 0.000 0.424 104 L N 4.923 126.274 121.223 0.214 0.000 2.418 104 L HA 0.223 4.559 4.340 -0.006 0.000 0.274 104 L C -0.419 176.727 176.870 0.459 0.000 1.135 104 L CA -0.174 54.832 54.840 0.276 0.000 0.870 104 L CB 0.163 42.412 42.059 0.317 0.000 1.154 104 L HN 0.560 nan 8.230 nan 0.000 0.462 105 W N 5.937 127.321 121.300 0.139 0.000 2.739 105 W HA 0.435 5.092 4.660 -0.005 0.000 0.331 105 W C -1.734 174.798 176.519 0.022 0.000 1.049 105 W CA -1.006 56.443 57.345 0.174 0.000 1.234 105 W CB 1.012 30.578 29.460 0.177 0.000 1.404 105 W HN 0.256 nan 8.180 nan 0.000 0.477 106 Y N 5.045 124.913 120.300 -0.720 0.000 2.346 106 Y HA 0.520 5.067 4.550 -0.005 0.000 0.332 106 Y C 0.670 176.016 175.900 -0.923 0.000 0.985 106 Y CA -0.207 57.348 58.100 -0.909 0.000 1.112 106 Y CB 2.315 40.529 38.460 -0.410 0.000 1.170 106 Y HN 0.628 nan 8.280 nan 0.000 0.447 107 G N 2.459 110.474 108.800 -1.308 0.000 2.796 107 G HA2 0.403 4.360 3.960 -0.006 0.000 0.210 107 G HA3 0.403 4.360 3.960 -0.006 0.000 0.210 107 G C 0.745 175.667 174.900 0.038 0.000 1.146 107 G CA 0.407 45.270 45.100 -0.395 0.000 0.779 107 G HN 1.406 nan 8.290 nan 0.000 0.535 108 G N -0.036 108.695 108.800 -0.115 0.000 2.525 108 G HA2 0.099 4.056 3.960 -0.006 0.000 0.248 108 G HA3 0.099 4.056 3.960 -0.006 0.000 0.248 108 G C 1.265 176.118 174.900 -0.079 0.000 1.238 108 G CA 0.697 45.798 45.100 0.002 0.000 0.926 108 G HN 1.184 nan 8.290 nan 0.000 0.574 109 A N -1.285 121.430 122.820 -0.175 0.000 2.209 109 A HA 0.162 4.479 4.320 -0.006 0.000 0.212 109 A C 1.795 179.455 177.584 0.128 0.000 1.158 109 A CA 2.034 53.967 52.037 -0.174 0.000 0.742 109 A CB -0.586 18.086 19.000 -0.547 0.000 0.790 109 A HN 0.761 nan 8.150 nan 0.000 0.472 110 H N 0.066 119.320 119.070 0.306 0.000 2.521 110 H HA 0.172 4.725 4.556 -0.005 0.000 0.286 110 H C 1.070 176.675 175.328 0.462 0.000 1.034 110 H CA 0.422 56.762 56.048 0.488 0.000 1.278 110 H CB -0.343 29.814 29.762 0.659 0.000 1.386 110 H HN 0.461 nan 8.280 nan 0.000 0.567 111 A N 2.635 125.699 122.820 0.407 0.000 2.252 111 A HA 0.283 4.600 4.320 -0.006 0.000 0.309 111 A C -1.440 176.241 177.584 0.161 0.000 1.285 111 A CA -1.305 50.920 52.037 0.314 0.000 0.900 111 A CB 0.845 19.910 19.000 0.108 0.000 1.157 111 A HN 0.034 nan 8.150 nan 0.000 0.536 112 P HA -0.033 nan 4.420 nan 0.000 0.241 112 P C -0.294 177.040 177.300 0.056 0.000 1.191 112 P CA 0.074 63.227 63.100 0.087 0.000 0.771 112 P CB -0.097 31.651 31.700 0.080 0.000 0.929 113 N N -0.693 118.044 118.700 0.062 0.000 2.716 113 N HA -0.181 4.555 4.740 -0.006 0.000 0.250 113 N C 0.678 176.208 175.510 0.033 0.000 1.033 113 N CA 0.677 53.747 53.050 0.032 0.000 0.727 113 N CB -2.076 36.400 38.487 -0.019 0.000 0.950 113 N HN 0.341 nan 8.380 nan 0.000 0.541 114 M N -0.872 118.759 119.600 0.052 0.000 2.562 114 M HA -0.055 4.421 4.480 -0.006 0.000 0.257 114 M C 1.918 178.240 176.300 0.037 0.000 1.099 114 M CA 1.075 56.397 55.300 0.036 0.000 1.099 114 M CB 0.098 32.721 32.600 0.040 0.000 1.427 114 M HN 0.299 nan 8.290 nan 0.000 0.489 115 E N 0.153 120.387 120.200 0.057 0.000 2.079 115 E HA -0.108 4.238 4.350 -0.006 0.000 0.191 115 E C 1.998 178.629 176.600 0.051 0.000 0.961 115 E CA 1.258 57.695 56.400 0.062 0.000 0.823 115 E CB 0.203 29.961 29.700 0.096 0.000 0.789 115 E HN 0.416 nan 8.360 nan 0.000 0.459 116 S N 0.213 115.941 115.700 0.046 0.000 2.406 116 S HA -0.076 4.390 4.470 -0.006 0.000 0.228 116 S C 1.014 175.594 174.600 -0.033 0.000 1.020 116 S CA 0.787 58.978 58.200 -0.015 0.000 0.965 116 S CB -0.234 62.906 63.200 -0.100 0.000 0.798 116 S HN 0.357 nan 8.310 nan 0.000 0.488 117 R N 0.220 120.707 120.500 -0.021 0.000 3.951 117 R HA -0.145 4.192 4.340 -0.006 0.000 0.352 117 R C 0.400 176.675 176.300 -0.040 0.000 1.178 117 R CA 0.445 56.531 56.100 -0.024 0.000 0.949 117 R CB -2.769 27.520 30.300 -0.018 0.000 1.452 117 R HN 0.643 nan 8.270 nan 0.000 0.540 118 A N 0.569 123.352 122.820 -0.062 0.000 2.259 118 A HA 0.560 4.877 4.320 -0.006 0.000 0.278 118 A C 0.452 178.003 177.584 -0.056 0.000 1.107 118 A CA -0.006 51.988 52.037 -0.072 0.000 0.828 118 A CB 0.552 19.481 19.000 -0.119 0.000 1.111 118 A HN 0.125 nan 8.150 nan 0.000 0.498 119 T N 3.014 117.542 114.554 -0.044 0.000 2.743 119 T HA 0.528 4.874 4.350 -0.006 0.000 0.292 119 T C -2.522 172.166 174.700 -0.020 0.000 0.972 119 T CA -0.843 61.239 62.100 -0.031 0.000 0.967 119 T CB 1.018 69.872 68.868 -0.024 0.000 0.926 119 T HN 0.554 nan 8.240 nan 0.000 0.459 120 P HA 0.304 nan 4.420 nan 0.000 0.274 120 P C -0.618 176.695 177.300 0.022 0.000 1.231 120 P CA -0.626 62.465 63.100 -0.015 0.000 0.790 120 P CB 1.027 32.675 31.700 -0.087 0.000 0.951 121 R N 0.487 121.058 120.500 0.119 0.000 2.750 121 R HA 0.825 5.162 4.340 -0.006 0.000 0.281 121 R C 0.112 176.419 176.300 0.012 0.000 0.972 121 R CA -0.857 55.264 56.100 0.035 0.000 0.912 121 R CB 2.308 32.623 30.300 0.025 0.000 1.187 121 R HN 0.672 nan 8.270 nan 0.000 0.464 122 G N 0.577 109.325 108.800 -0.086 0.000 2.827 122 G HA2 0.401 4.358 3.960 -0.006 0.000 0.296 122 G HA3 0.401 4.358 3.960 -0.006 0.000 0.296 122 G C -2.344 172.344 174.900 -0.354 0.000 1.362 122 G CA -0.930 44.065 45.100 -0.175 0.000 0.809 122 G HN 0.251 nan 8.290 nan 0.000 0.522 123 P HA 0.045 nan 4.420 nan 0.000 0.217 123 P C 0.578 177.707 177.300 -0.285 0.000 1.150 123 P CA 1.009 63.595 63.100 -0.856 0.000 0.832 123 P CB 0.330 31.355 31.700 -1.125 0.000 0.787 124 S N -1.911 113.714 115.700 -0.124 0.000 2.651 124 S HA 0.306 4.773 4.470 -0.006 0.000 0.279 124 S C -0.912 173.730 174.600 0.069 0.000 1.148 124 S CA -0.700 57.495 58.200 -0.008 0.000 0.837 124 S CB 1.764 64.971 63.200 0.012 0.000 1.138 124 S HN -0.043 nan 8.310 nan 0.000 0.478 125 Q N 1.058 120.886 119.800 0.047 0.000 2.295 125 Q HA 0.454 4.791 4.340 -0.006 0.000 0.259 125 Q C -1.652 174.417 176.000 0.114 0.000 0.976 125 Q CA -0.207 55.613 55.803 0.029 0.000 0.923 125 Q CB 0.165 28.923 28.738 0.033 0.000 1.185 125 Q HN 0.674 nan 8.270 nan 0.000 0.410 126 Y N 1.120 121.419 120.300 -0.001 0.000 2.562 126 Y HA 0.781 5.327 4.550 -0.006 0.000 0.345 126 Y C -1.250 174.543 175.900 -0.179 0.000 1.045 126 Y CA -1.509 56.551 58.100 -0.066 0.000 1.028 126 Y CB 0.788 39.191 38.460 -0.095 0.000 1.297 126 Y HN 0.556 nan 8.280 nan 0.000 0.463 127 A N 1.989 124.582 122.820 -0.379 0.000 2.366 127 A HA 0.477 4.794 4.320 -0.006 0.000 0.272 127 A C 0.307 177.843 177.584 -0.080 0.000 1.135 127 A CA -0.273 51.333 52.037 -0.719 0.000 0.804 127 A CB 0.164 18.565 19.000 -0.998 0.000 1.064 127 A HN 0.843 nan 8.150 nan 0.000 0.499 128 S N 0.891 116.603 115.700 0.020 0.000 2.549 128 S HA 0.039 4.506 4.470 -0.006 0.000 0.286 128 S C 1.428 176.196 174.600 0.280 0.000 1.314 128 S CA 0.243 58.684 58.200 0.403 0.000 1.062 128 S CB 0.329 63.830 63.200 0.502 0.000 0.865 128 S HN 0.762 nan 8.310 nan 0.000 0.498 129 E N 4.384 124.800 120.200 0.361 0.000 2.478 129 E HA -0.104 4.243 4.350 -0.006 0.000 0.198 129 E C 0.973 177.745 176.600 0.287 0.000 1.046 129 E CA 0.665 57.212 56.400 0.244 0.000 0.870 129 E CB -0.174 29.672 29.700 0.242 0.000 0.818 129 E HN 0.727 nan 8.360 nan 0.000 0.527 130 F N 1.770 121.815 119.950 0.159 0.000 2.480 130 F HA 0.257 4.781 4.527 -0.006 0.000 0.280 130 F C 0.567 176.429 175.800 0.104 0.000 1.002 130 F CA 0.119 58.178 58.000 0.099 0.000 1.325 130 F CB 0.402 39.414 39.000 0.019 0.000 1.134 130 F HN -0.254 nan 8.300 nan 0.000 0.646 131 E N 1.754 121.958 120.200 0.007 0.000 2.079 131 E HA 0.139 4.485 4.350 -0.006 0.000 0.252 131 E C 1.041 177.624 176.600 -0.028 0.000 0.992 131 E CA 0.403 56.743 56.400 -0.100 0.000 0.829 131 E CB 0.586 30.275 29.700 -0.019 0.000 1.158 131 E HN 0.415 nan 8.360 nan 0.000 0.435 132 T N -0.705 113.816 114.554 -0.056 0.000 3.051 132 T HA -0.102 4.245 4.350 -0.006 0.000 0.269 132 T C 1.244 175.896 174.700 -0.080 0.000 1.127 132 T CA 0.399 62.465 62.100 -0.057 0.000 1.107 132 T CB 0.080 68.924 68.868 -0.041 0.000 0.898 132 T HN 0.115 nan 8.240 nan 0.000 0.517 133 L N 0.812 122.009 121.223 -0.043 0.000 2.693 133 L HA 0.482 4.819 4.340 -0.006 0.000 0.235 133 L C 0.779 177.696 176.870 0.080 0.000 1.127 133 L CA -0.051 54.809 54.840 0.032 0.000 0.914 133 L CB 0.316 42.388 42.059 0.023 0.000 1.193 133 L HN 0.241 nan 8.230 nan 0.000 0.502 134 S N -0.429 115.262 115.700 -0.015 0.000 2.422 134 S HA 0.528 4.995 4.470 -0.006 0.000 0.308 134 S C -0.920 173.629 174.600 -0.085 0.000 1.097 134 S CA -0.236 57.974 58.200 0.016 0.000 1.099 134 S CB 0.263 63.475 63.200 0.019 0.000 0.976 134 S HN 0.122 nan 8.310 nan 0.000 0.471 135 Y N 2.289 122.520 120.300 -0.116 0.000 2.528 135 Y HA 0.603 5.150 4.550 -0.006 0.000 0.335 135 Y C 0.707 176.465 175.900 -0.237 0.000 1.093 135 Y CA -0.869 57.115 58.100 -0.193 0.000 1.134 135 Y CB 1.400 39.781 38.460 -0.132 0.000 1.253 135 Y HN 0.863 nan 8.280 nan 0.000 0.478 136 C N 0.393 119.590 119.300 -0.171 0.000 2.562 136 C HA 0.708 5.164 4.460 -0.006 0.000 0.332 136 C C -0.508 174.425 174.990 -0.095 0.000 1.201 136 C CA -1.517 57.401 59.018 -0.168 0.000 1.803 136 C CB 1.264 28.829 27.740 -0.292 0.000 2.328 136 C HN 0.919 nan 8.230 nan 0.000 0.500 137 K N 1.423 121.783 120.400 -0.066 0.000 2.276 137 K HA 0.204 4.521 4.320 -0.006 0.000 0.283 137 K C 0.138 176.707 176.600 -0.052 0.000 1.044 137 K CA 0.206 56.465 56.287 -0.048 0.000 0.944 137 K CB 0.644 33.123 32.500 -0.034 0.000 1.012 137 K HN 0.941 nan 8.250 nan 0.000 0.472 138 E N 5.038 125.213 120.200 -0.041 0.000 2.366 138 E HA -0.026 4.321 4.350 -0.006 0.000 0.266 138 E C -0.409 176.171 176.600 -0.034 0.000 1.015 138 E CA -0.116 56.259 56.400 -0.041 0.000 0.906 138 E CB 0.574 30.261 29.700 -0.022 0.000 0.979 138 E HN 0.504 nan 8.360 nan 0.000 0.443 139 M N 4.025 123.600 119.600 -0.041 0.000 2.248 139 M HA 0.029 4.506 4.480 -0.006 0.000 0.337 139 M C 0.003 176.300 176.300 -0.006 0.000 1.121 139 M CA 0.074 55.361 55.300 -0.022 0.000 1.155 139 M CB 0.431 33.031 32.600 -0.000 0.000 1.514 139 M HN 0.550 nan 8.290 nan 0.000 0.452 140 D N 1.430 121.824 120.400 -0.010 0.000 2.487 140 D HA 0.254 4.891 4.640 -0.006 0.000 0.262 140 D C 0.427 176.721 176.300 -0.011 0.000 1.130 140 D CA -0.713 53.289 54.000 0.003 0.000 1.038 140 D CB 0.563 41.366 40.800 0.004 0.000 1.142 140 D HN 0.325 nan 8.370 nan 0.000 0.575 141 L N -0.048 121.183 121.223 0.013 0.000 2.265 141 L HA -0.077 4.260 4.340 -0.006 0.000 0.215 141 L C 2.269 179.127 176.870 -0.020 0.000 1.117 141 L CA 1.455 56.304 54.840 0.014 0.000 0.782 141 L CB -0.993 41.112 42.059 0.077 0.000 0.914 141 L HN 0.614 nan 8.230 nan 0.000 0.441 142 S N -1.129 114.557 115.700 -0.024 0.000 2.362 142 S HA -0.153 4.314 4.470 -0.006 0.000 0.221 142 S C 1.754 176.307 174.600 -0.078 0.000 1.032 142 S CA 1.032 59.206 58.200 -0.044 0.000 0.973 142 S CB -0.176 63.005 63.200 -0.032 0.000 0.849 142 S HN 0.432 nan 8.310 nan 0.000 0.465 143 D N 1.451 121.808 120.400 -0.073 0.000 2.116 143 D HA -0.106 4.531 4.640 -0.006 0.000 0.193 143 D C 1.935 178.158 176.300 -0.128 0.000 0.998 143 D CA 1.418 55.358 54.000 -0.100 0.000 0.836 143 D CB -0.449 40.312 40.800 -0.065 0.000 0.951 143 D HN 0.453 nan 8.370 nan 0.000 0.449 144 I N 1.186 121.700 120.570 -0.094 0.000 2.208 144 I HA -0.286 3.880 4.170 -0.006 0.000 0.245 144 I C 2.500 178.549 176.117 -0.113 0.000 1.097 144 I CA 1.151 62.403 61.300 -0.080 0.000 1.363 144 I CB -0.149 37.721 38.000 -0.216 0.000 1.051 144 I HN -0.066 nan 8.210 nan 0.000 0.413 145 A N -0.393 122.352 122.820 -0.126 0.000 1.930 145 A HA -0.258 4.059 4.320 -0.006 0.000 0.217 145 A C 2.285 179.752 177.584 -0.194 0.000 1.175 145 A CA 1.515 53.472 52.037 -0.133 0.000 0.627 145 A CB -0.572 18.375 19.000 -0.089 0.000 0.815 145 A HN 0.488 nan 8.150 nan 0.000 0.443 146 Q N -0.423 119.225 119.800 -0.254 0.000 2.119 146 Q HA -0.092 4.245 4.340 -0.006 0.000 0.201 146 Q C 1.893 177.393 176.000 -0.833 0.000 0.972 146 Q CA 1.616 57.157 55.803 -0.436 0.000 0.847 146 Q CB -0.073 28.433 28.738 -0.387 0.000 0.903 146 Q HN 0.453 nan 8.270 nan 0.000 0.433 147 V N 0.615 120.153 119.914 -0.627 0.000 2.488 147 V HA -0.214 3.903 4.120 -0.006 0.000 0.246 147 V C 2.040 178.060 176.094 -0.122 0.000 1.046 147 V CA 1.555 63.505 62.300 -0.582 0.000 1.053 147 V CB -0.399 31.226 31.823 -0.329 0.000 0.679 147 V HN 0.376 nan 8.190 nan 0.000 0.458 148 Q N -0.477 119.275 119.800 -0.079 0.000 2.226 148 Q HA -0.280 4.056 4.340 -0.006 0.000 0.204 148 Q C 2.306 178.333 176.000 0.045 0.000 0.975 148 Q CA 1.587 57.368 55.803 -0.035 0.000 0.866 148 Q CB -0.124 28.459 28.738 -0.258 0.000 0.915 148 Q HN 0.529 nan 8.270 nan 0.000 0.440 149 Q N -0.134 119.635 119.800 -0.051 0.000 2.172 149 Q HA -0.115 4.222 4.340 -0.006 0.000 0.200 149 Q C 1.419 177.529 176.000 0.183 0.000 0.964 149 Q CA 1.242 57.058 55.803 0.021 0.000 0.855 149 Q CB -0.067 28.640 28.738 -0.052 0.000 0.918 149 Q HN 0.264 nan 8.270 nan 0.000 0.444 150 F N -0.602 119.371 119.950 0.039 0.000 2.120 150 F HA -0.231 4.293 4.527 -0.005 0.000 0.300 150 F C 1.849 177.658 175.800 0.015 0.000 1.095 150 F CA 0.983 58.978 58.000 -0.008 0.000 1.249 150 F CB -1.330 37.621 39.000 -0.082 0.000 0.995 150 F HN 0.169 nan 8.300 nan 0.000 0.480 151 Y N -0.262 120.170 120.300 0.219 0.000 2.114 151 Y HA -0.213 4.334 4.550 -0.006 0.000 0.284 151 Y C 2.601 178.564 175.900 0.105 0.000 1.143 151 Y CA 1.599 59.781 58.100 0.137 0.000 1.135 151 Y CB -1.139 37.367 38.460 0.076 0.000 0.980 151 Y HN -0.212 nan 8.280 nan 0.000 0.499 152 V N 0.307 120.374 119.914 0.256 0.000 2.282 152 V HA -0.335 3.781 4.120 -0.006 0.000 0.249 152 V C 1.876 178.054 176.094 0.140 0.000 1.057 152 V CA 2.226 64.622 62.300 0.159 0.000 1.032 152 V CB -0.610 31.282 31.823 0.115 0.000 0.645 152 V HN 0.419 nan 8.190 nan 0.000 0.447 153 D N 0.225 120.715 120.400 0.150 0.000 2.117 153 D HA -0.117 4.519 4.640 -0.006 0.000 0.197 153 D C 2.216 178.585 176.300 0.115 0.000 0.987 153 D CA 1.662 55.737 54.000 0.124 0.000 0.829 153 D CB -0.309 40.572 40.800 0.135 0.000 0.961 153 D HN 0.468 nan 8.370 nan 0.000 0.460 154 A N 1.089 123.984 122.820 0.125 0.000 1.898 154 A HA -0.000 4.317 4.320 -0.006 0.000 0.216 154 A C 2.321 179.971 177.584 0.109 0.000 1.181 154 A CA 1.987 54.087 52.037 0.107 0.000 0.620 154 A CB -0.612 18.442 19.000 0.091 0.000 0.819 154 A HN 0.228 nan 8.150 nan 0.000 0.442 155 A N -0.222 122.676 122.820 0.129 0.000 1.972 155 A HA -0.145 4.172 4.320 -0.006 0.000 0.219 155 A C 2.086 179.732 177.584 0.103 0.000 1.169 155 A CA 1.878 53.985 52.037 0.117 0.000 0.635 155 A CB -0.353 18.721 19.000 0.124 0.000 0.810 155 A HN 0.544 nan 8.150 nan 0.000 0.446 156 K N -0.705 119.752 120.400 0.094 0.000 2.103 156 K HA -0.010 4.307 4.320 -0.006 0.000 0.204 156 K C 2.282 178.935 176.600 0.089 0.000 1.052 156 K CA 1.057 57.391 56.287 0.080 0.000 0.945 156 K CB -0.131 32.408 32.500 0.065 0.000 0.722 156 K HN 0.355 nan 8.250 nan 0.000 0.443 157 R N 0.378 120.936 120.500 0.096 0.000 2.081 157 R HA -0.070 4.266 4.340 -0.006 0.000 0.235 157 R C 2.384 178.774 176.300 0.149 0.000 1.131 157 R CA 1.523 57.686 56.100 0.104 0.000 0.960 157 R CB -0.227 30.133 30.300 0.099 0.000 0.856 157 R HN 0.090 nan 8.270 nan 0.000 0.436 158 S N 0.561 116.363 115.700 0.170 0.000 2.359 158 S HA -0.186 4.281 4.470 -0.006 0.000 0.224 158 S C 1.858 176.663 174.600 0.341 0.000 1.035 158 S CA 1.165 59.541 58.200 0.294 0.000 1.018 158 S CB -0.282 62.998 63.200 0.133 0.000 0.876 158 S HN 0.346 nan 8.310 nan 0.000 0.448 159 R N 1.171 121.792 120.500 0.203 0.000 2.105 159 R HA -0.155 4.181 4.340 -0.006 0.000 0.239 159 R C 1.135 177.504 176.300 0.115 0.000 1.135 159 R CA 1.762 57.955 56.100 0.154 0.000 0.967 159 R CB -0.492 29.867 30.300 0.099 0.000 0.861 159 R HN 0.303 nan 8.270 nan 0.000 0.442 160 D N 0.262 120.724 120.400 0.102 0.000 2.178 160 D HA -0.098 4.538 4.640 -0.006 0.000 0.202 160 D C 1.490 177.820 176.300 0.050 0.000 0.974 160 D CA 1.392 55.431 54.000 0.066 0.000 0.841 160 D CB -0.110 40.725 40.800 0.058 0.000 0.953 160 D HN 0.368 nan 8.370 nan 0.000 0.478 161 A N -0.338 122.533 122.820 0.084 0.000 2.206 161 A HA 0.377 4.693 4.320 -0.006 0.000 0.211 161 A C 1.691 179.162 177.584 -0.189 0.000 1.158 161 A CA 1.147 53.176 52.037 -0.012 0.000 0.761 161 A CB -0.144 18.919 19.000 0.105 0.000 0.801 161 A HN 0.263 nan 8.150 nan 0.000 0.473 162 G N -2.083 106.674 108.800 -0.073 0.000 2.131 162 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.201 162 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.201 162 G C -0.149 174.717 174.900 -0.056 0.000 1.000 162 G CA -0.174 44.902 45.100 -0.041 0.000 0.680 162 G HN 0.244 nan 8.290 nan 0.000 0.514 163 F N 1.099 121.110 119.950 0.100 0.000 2.399 163 F HA 0.416 4.940 4.527 -0.006 0.000 0.342 163 F C 1.395 177.265 175.800 0.116 0.000 1.106 163 F CA -0.173 57.885 58.000 0.095 0.000 1.196 163 F CB 0.868 39.908 39.000 0.067 0.000 1.163 163 F HN 0.022 nan 8.300 nan 0.000 0.547 164 D N 2.020 122.617 120.400 0.329 0.000 2.388 164 D HA 0.164 4.801 4.640 -0.006 0.000 0.208 164 D C 0.324 176.734 176.300 0.184 0.000 1.035 164 D CA 0.978 55.110 54.000 0.220 0.000 0.875 164 D CB 0.913 41.839 40.800 0.211 0.000 0.984 164 D HN 0.237 nan 8.370 nan 0.000 0.508 165 I N 1.614 122.314 120.570 0.217 0.000 2.466 165 I HA 0.239 4.405 4.170 -0.006 0.000 0.289 165 I C -0.807 175.391 176.117 0.134 0.000 1.026 165 I CA -0.806 60.582 61.300 0.146 0.000 1.078 165 I CB 2.868 40.974 38.000 0.176 0.000 1.249 165 I HN -0.392 nan 8.210 nan 0.000 0.429 166 V N 6.490 126.445 119.914 0.069 0.000 2.409 166 V HA 0.359 4.476 4.120 -0.006 0.000 0.291 166 V C -0.759 175.382 176.094 0.079 0.000 1.020 166 V CA -0.650 61.701 62.300 0.085 0.000 0.848 166 V CB 1.451 33.322 31.823 0.081 0.000 0.990 166 V HN 0.419 nan 8.190 nan 0.000 0.430 167 Y N 2.908 123.251 120.300 0.071 0.000 2.320 167 Y HA 0.502 5.049 4.550 -0.005 0.000 0.324 167 Y C 0.344 176.357 175.900 0.188 0.000 1.190 167 Y CA -0.275 57.901 58.100 0.127 0.000 1.215 167 Y CB 1.813 40.346 38.460 0.121 0.000 1.221 167 Y HN 0.360 nan 8.280 nan 0.000 0.486 168 V N 4.625 124.762 119.914 0.372 0.000 2.347 168 V HA 0.070 4.186 4.120 -0.006 0.000 0.280 168 V C -1.001 175.390 176.094 0.495 0.000 1.021 168 V CA -0.894 61.624 62.300 0.364 0.000 0.847 168 V CB 0.507 32.452 31.823 0.203 0.000 0.990 168 V HN 0.510 nan 8.190 nan 0.000 0.444 169 Y N 4.256 124.754 120.300 0.329 0.000 2.477 169 Y HA 0.640 5.187 4.550 -0.006 0.000 0.349 169 Y C 0.747 176.764 175.900 0.194 0.000 0.977 169 Y CA -1.650 56.651 58.100 0.335 0.000 1.214 169 Y CB 1.252 39.924 38.460 0.353 0.000 1.124 169 Y HN 0.572 nan 8.280 nan 0.000 0.521 170 G N 4.738 113.711 108.800 0.288 0.000 4.828 170 G HA2 0.586 4.542 3.960 -0.006 0.000 0.294 170 G HA3 0.586 4.542 3.960 -0.006 0.000 0.294 170 G C -0.631 174.424 174.900 0.258 0.000 1.288 170 G CA 0.154 45.171 45.100 -0.139 0.000 0.987 170 G HN 0.856 nan 8.290 nan 0.000 0.587 171 A N -0.555 122.332 122.820 0.112 0.000 2.387 171 A HA 0.749 5.066 4.320 -0.006 0.000 0.303 171 A C 0.401 177.816 177.584 -0.282 0.000 1.145 171 A CA -0.714 51.320 52.037 -0.006 0.000 0.801 171 A CB 0.510 19.548 19.000 0.063 0.000 1.342 171 A HN 0.768 nan 8.150 nan 0.000 0.440 172 H N -0.099 118.881 119.070 -0.149 0.000 2.862 172 H HA -0.151 4.401 4.556 -0.005 0.000 0.290 172 H C 0.628 175.570 175.328 -0.643 0.000 1.211 172 H CA 0.731 56.526 56.048 -0.421 0.000 1.140 172 H CB -1.955 27.460 29.762 -0.578 0.000 1.341 172 H HN 1.012 nan 8.280 nan 0.000 0.392 173 S N -2.322 113.241 115.700 -0.228 0.000 3.641 173 S HA -0.249 4.218 4.470 -0.006 0.000 0.346 173 S C 0.156 174.691 174.600 -0.109 0.000 1.074 173 S CA 1.084 59.237 58.200 -0.078 0.000 1.026 173 S CB -1.047 62.230 63.200 0.129 0.000 0.908 173 S HN 0.515 nan 8.310 nan 0.000 0.479 174 Y N -0.407 119.884 120.300 -0.015 0.000 2.496 174 Y HA 0.535 5.081 4.550 -0.006 0.000 0.325 174 Y C 1.397 177.233 175.900 -0.107 0.000 1.271 174 Y CA -1.150 56.948 58.100 -0.002 0.000 1.368 174 Y CB -0.153 38.283 38.460 -0.041 0.000 1.415 174 Y HN 0.117 nan 8.280 nan 0.000 0.527 175 L N 2.284 123.603 121.223 0.160 0.000 2.021 175 L HA -0.134 4.203 4.340 -0.006 0.000 0.215 175 L C -1.121 175.737 176.870 -0.019 0.000 1.074 175 L CA 2.235 57.108 54.840 0.055 0.000 0.760 175 L CB -1.506 40.660 42.059 0.179 0.000 0.889 175 L HN 0.480 nan 8.230 nan 0.000 0.433 176 P HA -0.187 nan 4.420 nan 0.000 0.216 176 P C 1.956 179.163 177.300 -0.154 0.000 1.150 176 P CA 1.141 64.066 63.100 -0.291 0.000 0.837 176 P CB -0.148 30.831 31.700 -1.201 0.000 0.786 177 L N -0.409 120.716 121.223 -0.163 0.000 2.313 177 L HA -0.070 4.267 4.340 -0.006 0.000 0.214 177 L C 1.887 178.814 176.870 0.096 0.000 1.119 177 L CA 1.783 56.698 54.840 0.125 0.000 0.809 177 L CB -0.993 41.159 42.059 0.155 0.000 0.933 177 L HN 0.052 nan 8.230 nan 0.000 0.449 178 Q N -1.156 118.588 119.800 -0.094 0.000 2.119 178 Q HA -0.192 4.144 4.340 -0.006 0.000 0.201 178 Q C 2.044 177.980 176.000 -0.108 0.000 0.972 178 Q CA 1.610 57.238 55.803 -0.293 0.000 0.847 178 Q CB -0.096 28.270 28.738 -0.620 0.000 0.903 178 Q HN 0.394 nan 8.270 nan 0.000 0.433 179 F N 0.010 119.911 119.950 -0.082 0.000 2.186 179 F HA -0.157 4.366 4.527 -0.006 0.000 0.299 179 F C 1.964 177.831 175.800 0.111 0.000 1.090 179 F CA 0.660 58.662 58.000 0.005 0.000 1.307 179 F CB -0.043 38.956 39.000 -0.000 0.000 1.019 179 F HN 0.089 nan 8.300 nan 0.000 0.489 180 L N -0.258 121.155 121.223 0.317 0.000 2.291 180 L HA -0.009 4.328 4.340 -0.006 0.000 0.214 180 L C 0.557 177.551 176.870 0.206 0.000 1.120 180 L CA 1.008 55.989 54.840 0.235 0.000 0.799 180 L CB -0.427 41.739 42.059 0.180 0.000 0.925 180 L HN -0.048 nan 8.230 nan 0.000 0.446 181 N N -0.338 118.496 118.700 0.224 0.000 2.444 181 N HA 0.238 4.975 4.740 -0.006 0.000 0.262 181 N C -2.013 173.619 175.510 0.203 0.000 0.974 181 N CA -2.464 50.727 53.050 0.234 0.000 0.933 181 N CB 1.580 40.265 38.487 0.329 0.000 1.137 181 N HN -0.103 nan 8.380 nan 0.000 0.498 182 P HA -0.169 nan 4.420 nan 0.000 0.221 182 P C 1.098 178.436 177.300 0.063 0.000 1.145 182 P CA 0.871 64.028 63.100 0.094 0.000 0.795 182 P CB 0.050 31.798 31.700 0.080 0.000 0.775 183 Y N 0.139 120.374 120.300 -0.107 0.000 2.207 183 Y HA -0.245 4.302 4.550 -0.006 0.000 0.287 183 Y C 1.830 177.464 175.900 -0.444 0.000 1.156 183 Y CA 1.704 59.617 58.100 -0.312 0.000 1.182 183 Y CB -0.796 37.392 38.460 -0.454 0.000 0.979 183 Y HN -0.094 nan 8.280 nan 0.000 0.521 184 Y N -1.707 118.458 120.300 -0.226 0.000 2.464 184 Y HA 0.138 4.685 4.550 -0.006 0.000 0.288 184 Y C 0.926 176.665 175.900 -0.269 0.000 1.133 184 Y CA 0.275 58.108 58.100 -0.446 0.000 1.223 184 Y CB -0.359 37.774 38.460 -0.545 0.000 1.187 184 Y HN -0.111 nan 8.280 nan 0.000 0.539 185 N N 1.886 120.592 118.700 0.010 0.000 2.415 185 N HA 0.020 4.757 4.740 -0.006 0.000 0.250 185 N C -0.265 175.245 175.510 0.001 0.000 1.127 185 N CA 0.142 53.173 53.050 -0.030 0.000 0.945 185 N CB 0.343 38.836 38.487 0.010 0.000 1.196 185 N HN 0.091 nan 8.380 nan 0.000 0.499 186 K N 2.754 123.148 120.400 -0.011 0.000 2.493 186 K HA 0.181 4.498 4.320 -0.006 0.000 0.207 186 K C 0.490 177.106 176.600 0.027 0.000 1.033 186 K CA -0.237 56.054 56.287 0.006 0.000 1.161 186 K CB 0.504 33.001 32.500 -0.006 0.000 0.873 186 K HN 0.415 nan 8.250 nan 0.000 0.491 187 R N 0.120 120.646 120.500 0.043 0.000 2.863 187 R HA 0.054 4.390 4.340 -0.006 0.000 0.273 187 R C 0.929 177.276 176.300 0.079 0.000 1.057 187 R CA 0.492 56.636 56.100 0.074 0.000 1.191 187 R CB 0.358 30.737 30.300 0.131 0.000 1.104 187 R HN -0.107 nan 8.270 nan 0.000 0.519 188 T N -0.742 113.863 114.554 0.085 0.000 3.130 188 T HA 0.013 4.359 4.350 -0.006 0.000 0.288 188 T C -0.480 174.264 174.700 0.074 0.000 0.936 188 T CA -0.158 61.982 62.100 0.068 0.000 0.897 188 T CB 0.135 69.033 68.868 0.051 0.000 1.178 188 T HN 0.737 nan 8.240 nan 0.000 0.543 189 D N 0.819 121.281 120.400 0.104 0.000 2.541 189 D HA 0.194 4.831 4.640 -0.006 0.000 0.276 189 D C 1.195 177.550 176.300 0.092 0.000 1.190 189 D CA -0.518 53.544 54.000 0.103 0.000 1.095 189 D CB 0.320 41.205 40.800 0.143 0.000 1.173 189 D HN 0.250 nan 8.370 nan 0.000 0.604 190 K N -1.357 119.072 120.400 0.049 0.000 2.525 190 K HA -0.031 4.286 4.320 -0.006 0.000 0.192 190 K C 0.364 176.841 176.600 -0.206 0.000 1.029 190 K CA 0.641 56.875 56.287 -0.088 0.000 1.029 190 K CB -0.401 31.995 32.500 -0.173 0.000 0.814 190 K HN 0.275 nan 8.250 nan 0.000 0.503 191 Y N 0.826 121.204 120.300 0.129 0.000 2.555 191 Y HA 0.356 4.903 4.550 -0.005 0.000 0.259 191 Y C 0.762 176.795 175.900 0.222 0.000 1.179 191 Y CA -0.425 57.794 58.100 0.199 0.000 1.230 191 Y CB 1.381 40.008 38.460 0.280 0.000 1.146 191 Y HN 0.217 nan 8.280 nan 0.000 0.526 192 G N -1.902 107.042 108.800 0.240 0.000 2.672 192 G HA2 0.535 4.491 3.960 -0.006 0.000 0.292 192 G HA3 0.535 4.491 3.960 -0.006 0.000 0.292 192 G C 0.127 175.098 174.900 0.119 0.000 1.375 192 G CA -0.182 45.029 45.100 0.184 0.000 0.890 192 G HN 0.351 nan 8.290 nan 0.000 0.476 193 G N 0.026 108.887 108.800 0.101 0.000 3.138 193 G HA2 0.077 4.033 3.960 -0.006 0.000 0.247 193 G HA3 0.077 4.033 3.960 -0.006 0.000 0.247 193 G C 0.991 175.936 174.900 0.075 0.000 1.642 193 G CA 0.745 45.890 45.100 0.075 0.000 1.087 193 G HN 2.263 nan 8.290 nan 0.000 0.558 194 S N 0.961 116.700 115.700 0.065 0.000 2.596 194 S HA 0.495 4.962 4.470 -0.006 0.000 0.260 194 S C 1.487 176.135 174.600 0.081 0.000 1.336 194 S CA 0.478 58.715 58.200 0.062 0.000 0.993 194 S CB 1.512 64.739 63.200 0.045 0.000 0.923 194 S HN 1.697 nan 8.310 nan 0.000 0.567 195 L N 0.801 122.073 121.223 0.082 0.000 2.083 195 L HA -0.013 4.324 4.340 -0.006 0.000 0.209 195 L C 2.247 179.182 176.870 0.109 0.000 1.083 195 L CA 1.933 56.835 54.840 0.104 0.000 0.752 195 L CB -1.330 40.790 42.059 0.101 0.000 0.899 195 L HN 0.808 nan 8.230 nan 0.000 0.433 196 E N -0.126 120.121 120.200 0.077 0.000 2.085 196 E HA -0.200 4.146 4.350 -0.006 0.000 0.194 196 E C 2.001 178.636 176.600 0.058 0.000 0.994 196 E CA 1.570 58.006 56.400 0.060 0.000 0.801 196 E CB -0.350 29.366 29.700 0.027 0.000 0.743 196 E HN 0.491 nan 8.360 nan 0.000 0.453 197 N N -0.097 118.636 118.700 0.055 0.000 2.216 197 N HA -0.027 4.709 4.740 -0.006 0.000 0.183 197 N C 1.532 177.127 175.510 0.141 0.000 1.017 197 N CA 0.747 53.822 53.050 0.042 0.000 0.861 197 N CB -0.020 38.494 38.487 0.045 0.000 0.986 197 N HN 0.042 nan 8.380 nan 0.000 0.428 198 R N 0.176 120.780 120.500 0.173 0.000 2.115 198 R HA 0.157 4.494 4.340 -0.006 0.000 0.226 198 R C 1.619 178.079 176.300 0.268 0.000 1.100 198 R CA 1.108 57.353 56.100 0.242 0.000 0.980 198 R CB -0.078 30.337 30.300 0.191 0.000 0.875 198 R HN 0.123 nan 8.270 nan 0.000 0.445 199 A N 0.418 123.370 122.820 0.221 0.000 2.251 199 A HA 0.011 4.327 4.320 -0.006 0.000 0.209 199 A C 1.835 179.592 177.584 0.288 0.000 1.187 199 A CA 0.121 52.316 52.037 0.263 0.000 0.823 199 A CB -0.260 18.958 19.000 0.363 0.000 0.846 199 A HN 0.167 nan 8.150 nan 0.000 0.486 200 R N -1.131 119.504 120.500 0.224 0.000 2.081 200 R HA -0.150 4.187 4.340 -0.006 0.000 0.235 200 R C 1.763 178.192 176.300 0.215 0.000 1.131 200 R CA 1.868 58.054 56.100 0.143 0.000 0.960 200 R CB -0.389 29.882 30.300 -0.048 0.000 0.856 200 R HN 0.509 nan 8.270 nan 0.000 0.436 201 F N -0.229 119.803 119.950 0.138 0.000 2.186 201 F HA -0.221 4.303 4.527 -0.005 0.000 0.299 201 F C 1.986 177.777 175.800 -0.014 0.000 1.090 201 F CA 1.335 59.257 58.000 -0.129 0.000 1.307 201 F CB -0.187 38.305 39.000 -0.846 0.000 1.019 201 F HN 0.143 nan 8.300 nan 0.000 0.489 202 W N 0.239 121.568 121.300 0.048 0.000 2.441 202 W HA -0.107 4.550 4.660 -0.006 0.000 0.302 202 W C 1.983 178.493 176.519 -0.015 0.000 1.191 202 W CA 0.808 58.177 57.345 0.040 0.000 1.327 202 W CB -0.815 28.744 29.460 0.164 0.000 1.128 202 W HN -0.022 nan 8.180 nan 0.000 0.522 203 L N 1.049 122.442 121.223 0.284 0.000 2.012 203 L HA -0.213 4.124 4.340 -0.006 0.000 0.210 203 L C 2.322 179.194 176.870 0.003 0.000 1.073 203 L CA 1.958 56.858 54.840 0.101 0.000 0.748 203 L CB -1.600 40.501 42.059 0.069 0.000 0.891 203 L HN 0.043 nan 8.230 nan 0.000 0.431 204 E N -1.312 118.855 120.200 -0.055 0.000 2.058 204 E HA -0.203 4.143 4.350 -0.006 0.000 0.194 204 E C 1.978 178.457 176.600 -0.202 0.000 0.997 204 E CA 1.853 58.170 56.400 -0.137 0.000 0.801 204 E CB -0.108 29.488 29.700 -0.174 0.000 0.746 204 E HN 0.483 nan 8.360 nan 0.000 0.450 205 T N 1.442 115.799 114.554 -0.329 0.000 2.746 205 T HA -0.117 4.230 4.350 -0.006 0.000 0.267 205 T C 1.943 176.538 174.700 -0.175 0.000 1.039 205 T CA 0.724 62.595 62.100 -0.380 0.000 1.142 205 T CB -0.168 68.287 68.868 -0.690 0.000 0.866 205 T HN 0.080 nan 8.240 nan 0.000 0.444 206 L N 0.616 121.813 121.223 -0.044 0.000 2.083 206 L HA -0.104 4.232 4.340 -0.006 0.000 0.209 206 L C 2.832 179.689 176.870 -0.021 0.000 1.083 206 L CA 1.432 56.276 54.840 0.006 0.000 0.752 206 L CB -0.402 41.685 42.059 0.048 0.000 0.899 206 L HN 0.356 nan 8.230 nan 0.000 0.433 207 E N 0.304 120.483 120.200 -0.034 0.000 2.072 207 E HA -0.228 4.119 4.350 -0.006 0.000 0.191 207 E C 2.115 178.722 176.600 0.011 0.000 0.985 207 E CA 1.104 57.491 56.400 -0.022 0.000 0.801 207 E CB 0.190 29.865 29.700 -0.043 0.000 0.750 207 E HN 0.407 nan 8.360 nan 0.000 0.452 208 K N -0.010 120.382 120.400 -0.012 0.000 2.062 208 K HA -0.071 4.245 4.320 -0.006 0.000 0.205 208 K C 2.176 178.819 176.600 0.072 0.000 1.051 208 K CA 1.108 57.415 56.287 0.033 0.000 0.941 208 K CB 0.056 32.544 32.500 -0.019 0.000 0.719 208 K HN 0.029 nan 8.250 nan 0.000 0.440 209 V N 2.057 121.991 119.914 0.033 0.000 2.295 209 V HA -0.261 3.856 4.120 -0.006 0.000 0.246 209 V C 2.379 178.499 176.094 0.043 0.000 1.049 209 V CA 1.666 63.996 62.300 0.051 0.000 1.024 209 V CB -0.374 31.477 31.823 0.047 0.000 0.648 209 V HN 0.320 nan 8.190 nan 0.000 0.447 210 K N -0.630 119.791 120.400 0.034 0.000 2.032 210 K HA -0.271 4.046 4.320 -0.006 0.000 0.209 210 K C 2.340 178.965 176.600 0.041 0.000 1.048 210 K CA 1.921 58.224 56.287 0.025 0.000 0.927 210 K CB -0.392 32.116 32.500 0.014 0.000 0.712 210 K HN 0.640 nan 8.250 nan 0.000 0.441 211 H N -0.247 118.817 119.070 -0.011 0.000 2.387 211 H HA -0.110 4.443 4.556 -0.006 0.000 0.299 211 H C 1.679 177.009 175.328 0.004 0.000 1.090 211 H CA 1.533 57.577 56.048 -0.007 0.000 1.332 211 H CB 0.167 29.922 29.762 -0.012 0.000 1.386 211 H HN 0.348 nan 8.280 nan 0.000 0.516 212 A N 0.570 123.334 122.820 -0.093 0.000 1.855 212 A HA -0.079 4.238 4.320 -0.006 0.000 0.215 212 A C 2.309 179.842 177.584 -0.085 0.000 1.191 212 A CA 2.353 54.327 52.037 -0.106 0.000 0.613 212 A CB -0.510 18.497 19.000 0.011 0.000 0.829 212 A HN 0.421 nan 8.150 nan 0.000 0.442 213 V N -4.207 115.688 119.914 -0.031 0.000 3.398 213 V HA 0.441 4.557 4.120 -0.006 0.000 0.298 213 V C 1.665 177.757 176.094 -0.004 0.000 1.496 213 V CA 0.678 62.974 62.300 -0.007 0.000 1.044 213 V CB -0.343 31.500 31.823 0.033 0.000 0.880 213 V HN 0.376 nan 8.190 nan 0.000 0.443 214 G N 0.763 109.554 108.800 -0.015 0.000 2.470 214 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.220 214 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.220 214 G C 1.541 176.435 174.900 -0.011 0.000 1.121 214 G CA 1.302 46.397 45.100 -0.009 0.000 0.766 214 G HN 0.576 nan 8.290 nan 0.000 0.553 215 S N 0.062 115.750 115.700 -0.020 0.000 2.383 215 S HA -0.088 4.379 4.470 -0.006 0.000 0.227 215 S C 1.835 176.433 174.600 -0.004 0.000 1.026 215 S CA 1.717 59.907 58.200 -0.016 0.000 0.981 215 S CB -0.150 63.034 63.200 -0.027 0.000 0.818 215 S HN 0.495 nan 8.310 nan 0.000 0.472 216 D N -0.873 119.529 120.400 0.003 0.000 2.380 216 D HA 0.192 4.829 4.640 -0.006 0.000 0.212 216 D C 0.110 176.429 176.300 0.032 0.000 1.021 216 D CA 0.243 54.253 54.000 0.015 0.000 0.884 216 D CB 0.437 41.249 40.800 0.020 0.000 1.001 216 D HN 0.330 nan 8.370 nan 0.000 0.506 217 C N 1.350 120.671 119.300 0.035 0.000 2.561 217 C HA 0.735 5.192 4.460 -0.006 0.000 0.319 217 C C 0.508 175.515 174.990 0.028 0.000 1.198 217 C CA -1.206 57.843 59.018 0.052 0.000 1.665 217 C CB 1.388 29.173 27.740 0.075 0.000 2.258 217 C HN 0.251 nan 8.230 nan 0.000 0.493 218 A N 2.837 125.675 122.820 0.030 0.000 2.462 218 A HA 0.585 4.902 4.320 -0.006 0.000 0.243 218 A C -0.296 177.266 177.584 -0.036 0.000 1.076 218 A CA 0.156 52.190 52.037 -0.005 0.000 0.773 218 A CB 0.023 19.026 19.000 0.005 0.000 1.010 218 A HN 0.722 nan 8.150 nan 0.000 0.493 219 I N 1.828 122.352 120.570 -0.077 0.000 2.354 219 I HA 0.499 4.666 4.170 -0.006 0.000 0.286 219 I C 0.576 176.572 176.117 -0.201 0.000 1.007 219 I CA -0.088 61.151 61.300 -0.102 0.000 1.167 219 I CB 0.464 38.420 38.000 -0.073 0.000 1.320 219 I HN 0.718 nan 8.210 nan 0.000 0.458 220 A N 4.627 127.266 122.820 -0.302 0.000 2.322 220 A HA 0.884 5.201 4.320 -0.006 0.000 0.327 220 A C -0.239 177.168 177.584 -0.294 0.000 1.134 220 A CA -0.553 51.205 52.037 -0.465 0.000 0.831 220 A CB 1.798 20.261 19.000 -0.895 0.000 1.288 220 A HN 0.575 nan 8.150 nan 0.000 0.472 221 T N -0.314 114.133 114.554 -0.178 0.000 2.916 221 T HA 0.556 4.902 4.350 -0.006 0.000 0.298 221 T C -1.011 173.982 174.700 0.488 0.000 1.031 221 T CA -0.498 61.745 62.100 0.237 0.000 0.993 221 T CB 0.940 69.915 68.868 0.177 0.000 1.045 221 T HN 0.753 nan 8.240 nan 0.000 0.454 222 R N 3.673 124.641 120.500 0.780 0.000 2.265 222 R HA 0.653 4.990 4.340 -0.006 0.000 0.328 222 R C -1.831 174.977 176.300 0.846 0.000 0.969 222 R CA -0.785 55.761 56.100 0.743 0.000 0.832 222 R CB 0.095 30.753 30.300 0.598 0.000 1.139 222 R HN 0.423 nan 8.270 nan 0.000 0.457 223 F N 3.243 123.553 119.950 0.599 0.000 2.518 223 F HA 0.622 5.146 4.527 -0.005 0.000 0.323 223 F C -0.049 175.968 175.800 0.360 0.000 1.129 223 F CA -1.744 56.639 58.000 0.637 0.000 0.920 223 F CB 2.151 41.588 39.000 0.729 0.000 1.160 223 F HN 0.655 nan 8.300 nan 0.000 0.440 224 G N 4.978 113.782 108.800 0.005 0.000 2.621 224 G HA2 0.304 4.260 3.960 -0.006 0.000 0.306 224 G HA3 0.304 4.260 3.960 -0.006 0.000 0.306 224 G C 0.538 174.936 174.900 -0.836 0.000 0.893 224 G CA -0.126 44.776 45.100 -0.329 0.000 1.486 224 G HN 0.737 nan 8.290 nan 0.000 0.477 225 V N 2.004 121.379 119.914 -0.898 0.000 2.970 225 V HA 0.049 4.166 4.120 -0.006 0.000 0.260 225 V C 0.471 176.369 176.094 -0.328 0.000 1.100 225 V CA 1.533 63.309 62.300 -0.873 0.000 1.122 225 V CB -0.002 31.579 31.823 -0.402 0.000 0.721 225 V HN 0.636 nan 8.190 nan 0.000 0.483 226 D N -1.947 118.291 120.400 -0.270 0.000 2.966 226 D HA 0.174 4.811 4.640 -0.006 0.000 0.222 226 D C 0.416 176.585 176.300 -0.217 0.000 1.292 226 D CA -0.028 53.881 54.000 -0.151 0.000 0.907 226 D CB 2.250 42.995 40.800 -0.091 0.000 1.621 226 D HN 0.089 nan 8.370 nan 0.000 0.557 227 T N 0.578 115.070 114.554 -0.105 0.000 3.160 227 T HA 0.014 4.361 4.350 -0.006 0.000 0.257 227 T C 1.383 175.962 174.700 -0.201 0.000 1.147 227 T CA 0.559 62.615 62.100 -0.073 0.000 1.064 227 T CB -0.491 68.427 68.868 0.084 0.000 0.949 227 T HN 0.742 nan 8.240 nan 0.000 0.526 228 V N -1.445 118.307 119.914 -0.270 0.000 5.257 228 V HA -0.289 3.827 4.120 -0.006 0.000 0.265 228 V C 0.205 176.042 176.094 -0.429 0.000 0.646 228 V CA 1.085 63.186 62.300 -0.331 0.000 0.650 228 V CB -2.974 28.546 31.823 -0.505 0.000 0.424 228 V HN 0.603 nan 8.190 nan 0.000 0.862 229 Y N 1.004 121.243 120.300 -0.102 0.000 2.500 229 Y HA 0.582 5.128 4.550 -0.006 0.000 0.246 229 Y C 1.766 177.634 175.900 -0.053 0.000 1.146 229 Y CA 0.848 58.890 58.100 -0.097 0.000 1.230 229 Y CB 1.081 39.440 38.460 -0.169 0.000 1.214 229 Y HN 1.185 nan 8.280 nan 0.000 0.526 230 G N 0.726 109.578 108.800 0.087 0.000 2.568 230 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.222 230 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.222 230 G C -2.673 172.270 174.900 0.071 0.000 1.321 230 G CA -1.114 44.031 45.100 0.076 0.000 0.893 230 G HN -0.015 nan 8.290 nan 0.000 0.569 231 P HA 0.383 nan 4.420 nan 0.000 0.266 231 P C 1.016 178.338 177.300 0.037 0.000 1.195 231 P CA 2.114 65.242 63.100 0.047 0.000 0.768 231 P CB 0.665 32.389 31.700 0.040 0.000 0.838 232 G N 0.825 109.646 108.800 0.035 0.000 2.278 232 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.210 232 G HA3 -0.163 3.794 3.960 -0.006 0.000 0.210 232 G C 0.158 175.066 174.900 0.013 0.000 1.000 232 G CA -0.238 44.875 45.100 0.023 0.000 0.635 232 G HN 0.566 nan 8.290 nan 0.000 0.495 233 Q N -0.684 119.123 119.800 0.010 0.000 3.274 233 Q HA 0.638 4.975 4.340 -0.006 0.000 0.303 233 Q C -0.355 175.686 176.000 0.068 0.000 1.005 233 Q CA -1.152 54.663 55.803 0.019 0.000 0.831 233 Q CB 0.964 29.666 28.738 -0.061 0.000 1.538 233 Q HN 0.148 nan 8.270 nan 0.000 0.481 234 I N 2.002 122.624 120.570 0.086 0.000 2.471 234 I HA 0.137 4.303 4.170 -0.006 0.000 0.286 234 I C 0.036 176.201 176.117 0.079 0.000 1.079 234 I CA 0.603 61.967 61.300 0.107 0.000 1.398 234 I CB 0.004 38.087 38.000 0.140 0.000 1.403 234 I HN 0.493 nan 8.210 nan 0.000 0.530 235 E N 3.854 124.110 120.200 0.093 0.000 2.195 235 E HA 0.517 4.864 4.350 -0.006 0.000 0.271 235 E C 0.427 177.089 176.600 0.103 0.000 0.923 235 E CA -0.620 55.837 56.400 0.095 0.000 0.790 235 E CB 2.047 31.799 29.700 0.086 0.000 1.155 235 E HN 0.652 nan 8.360 nan 0.000 0.402 236 A N 2.802 125.694 122.820 0.121 0.000 1.930 236 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 236 A C 1.517 179.143 177.584 0.070 0.000 1.175 236 A CA 1.291 53.391 52.037 0.106 0.000 0.627 236 A CB -0.134 18.963 19.000 0.161 0.000 0.815 236 A HN 0.645 nan 8.150 nan 0.000 0.443 237 E N -0.607 119.624 120.200 0.052 0.000 2.478 237 E HA 0.080 4.426 4.350 -0.006 0.000 0.194 237 E C 1.167 177.789 176.600 0.036 0.000 1.045 237 E CA 0.314 56.729 56.400 0.025 0.000 0.868 237 E CB 0.223 29.923 29.700 0.001 0.000 0.885 237 E HN 0.486 nan 8.360 nan 0.000 0.505 238 V N 1.001 120.949 119.914 0.057 0.000 3.263 238 V HA -0.070 4.046 4.120 -0.006 0.000 0.208 238 V C 1.511 177.656 176.094 0.085 0.000 1.184 238 V CA 0.705 63.042 62.300 0.062 0.000 1.341 238 V CB -0.230 31.632 31.823 0.065 0.000 1.238 238 V HN 0.015 nan 8.190 nan 0.000 0.504 239 D N 0.700 121.168 120.400 0.114 0.000 2.224 239 D HA -0.019 4.618 4.640 -0.006 0.000 0.205 239 D C 1.967 178.400 176.300 0.222 0.000 0.965 239 D CA 1.389 55.482 54.000 0.156 0.000 0.852 239 D CB -0.282 40.618 40.800 0.167 0.000 0.947 239 D HN 0.472 nan 8.370 nan 0.000 0.494 240 G N 1.002 109.933 108.800 0.218 0.000 2.484 240 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.215 240 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.215 240 G C 1.530 176.564 174.900 0.224 0.000 1.219 240 G CA 0.475 45.757 45.100 0.304 0.000 0.791 240 G HN 0.264 nan 8.290 nan 0.000 0.550 241 Q N -0.065 119.787 119.800 0.085 0.000 2.170 241 Q HA -0.033 4.304 4.340 -0.006 0.000 0.203 241 Q C 2.626 178.605 176.000 -0.035 0.000 0.976 241 Q CA 1.017 56.813 55.803 -0.012 0.000 0.858 241 Q CB -0.101 28.623 28.738 -0.023 0.000 0.907 241 Q HN 0.416 nan 8.270 nan 0.000 0.433 242 K N 0.077 120.491 120.400 0.024 0.000 2.026 242 K HA -0.162 4.155 4.320 -0.006 0.000 0.208 242 K C 1.882 178.474 176.600 -0.014 0.000 1.048 242 K CA 1.232 57.526 56.287 0.012 0.000 0.929 242 K CB -0.213 32.320 32.500 0.056 0.000 0.713 242 K HN 0.115 nan 8.250 nan 0.000 0.439 243 F N 1.509 121.402 119.950 -0.094 0.000 2.171 243 F HA -0.194 4.330 4.527 -0.005 0.000 0.300 243 F C 1.853 177.494 175.800 -0.264 0.000 1.090 243 F CA 0.941 58.822 58.000 -0.198 0.000 1.293 243 F CB -0.305 38.506 39.000 -0.314 0.000 1.013 243 F HN -0.266 nan 8.300 nan 0.000 0.486 244 V N 0.802 120.418 119.914 -0.497 0.000 2.287 244 V HA -0.320 3.797 4.120 -0.006 0.000 0.248 244 V C 2.325 178.168 176.094 -0.419 0.000 1.053 244 V CA 2.395 64.236 62.300 -0.765 0.000 1.027 244 V CB -0.732 30.625 31.823 -0.776 0.000 0.646 244 V HN 0.356 nan 8.190 nan 0.000 0.447 245 E N -0.563 119.471 120.200 -0.276 0.000 2.118 245 E HA -0.249 4.097 4.350 -0.006 0.000 0.195 245 E C 2.212 178.715 176.600 -0.162 0.000 0.992 245 E CA 1.513 57.813 56.400 -0.165 0.000 0.804 245 E CB -0.219 29.414 29.700 -0.112 0.000 0.741 245 E HN 0.559 nan 8.360 nan 0.000 0.458 246 M N -0.033 119.426 119.600 -0.235 0.000 2.132 246 M HA -0.086 4.391 4.480 -0.006 0.000 0.263 246 M C 2.262 178.397 176.300 -0.275 0.000 1.065 246 M CA 1.335 56.499 55.300 -0.227 0.000 1.122 246 M CB 0.031 32.503 32.600 -0.213 0.000 1.365 246 M HN 0.074 nan 8.290 nan 0.000 0.411 247 A N -1.007 121.551 122.820 -0.436 0.000 2.195 247 A HA -0.056 4.260 4.320 -0.006 0.000 0.210 247 A C 1.479 179.010 177.584 -0.088 0.000 1.165 247 A CA 0.759 52.581 52.037 -0.359 0.000 0.806 247 A CB -0.416 18.164 19.000 -0.701 0.000 0.847 247 A HN 0.358 nan 8.150 nan 0.000 0.482 248 D N 0.968 121.405 120.400 0.061 0.000 2.190 248 D HA -0.160 4.476 4.640 -0.006 0.000 0.200 248 D C 2.110 178.438 176.300 0.046 0.000 0.992 248 D CA 1.937 56.060 54.000 0.205 0.000 0.854 248 D CB 0.079 40.959 40.800 0.134 0.000 0.936 248 D HN 0.492 nan 8.370 nan 0.000 0.462 249 S N -1.319 114.367 115.700 -0.023 0.000 2.528 249 S HA 0.064 4.531 4.470 -0.006 0.000 0.219 249 S C 1.991 176.552 174.600 -0.065 0.000 0.985 249 S CA -0.035 58.143 58.200 -0.037 0.000 0.914 249 S CB -0.084 63.094 63.200 -0.036 0.000 0.776 249 S HN 0.275 nan 8.310 nan 0.000 0.526 250 L N 1.540 122.702 121.223 -0.101 0.000 2.354 250 L HA 0.268 4.605 4.340 -0.006 0.000 0.212 250 L C 0.776 177.550 176.870 -0.161 0.000 1.091 250 L CA -0.008 54.763 54.840 -0.115 0.000 0.828 250 L CB 0.065 42.051 42.059 -0.120 0.000 0.973 250 L HN 0.331 nan 8.230 nan 0.000 0.461 251 V N -4.337 115.426 119.914 -0.252 0.000 2.612 251 V HA 0.352 4.469 4.120 -0.006 0.000 0.301 251 V C 0.219 176.151 176.094 -0.270 0.000 1.046 251 V CA -0.649 61.434 62.300 -0.362 0.000 0.946 251 V CB 1.780 33.138 31.823 -0.775 0.000 1.003 251 V HN -0.004 nan 8.190 nan 0.000 0.459 252 D N 2.294 122.554 120.400 -0.233 0.000 2.346 252 D HA 0.223 4.859 4.640 -0.006 0.000 0.206 252 D C 0.305 176.512 176.300 -0.155 0.000 1.001 252 D CA 1.070 54.980 54.000 -0.150 0.000 0.871 252 D CB 0.763 41.500 40.800 -0.105 0.000 0.943 252 D HN 0.665 nan 8.370 nan 0.000 0.518 253 M N -0.225 119.221 119.600 -0.256 0.000 2.373 253 M HA 0.222 4.699 4.480 -0.006 0.000 0.290 253 M C -2.157 173.977 176.300 -0.277 0.000 1.143 253 M CA -0.561 54.627 55.300 -0.188 0.000 0.949 253 M CB 1.896 34.401 32.600 -0.157 0.000 1.756 253 M HN -0.230 nan 8.290 nan 0.000 0.494 254 W N 3.338 124.636 121.300 -0.002 0.000 2.361 254 W HA 0.423 5.079 4.660 -0.006 0.000 0.309 254 W C -0.334 176.243 176.519 0.097 0.000 1.122 254 W CA 0.157 57.547 57.345 0.075 0.000 1.208 254 W CB 0.870 30.379 29.460 0.082 0.000 1.246 254 W HN 0.419 nan 8.180 nan 0.000 0.490 255 D N 4.172 124.817 120.400 0.409 0.000 2.440 255 D HA 0.272 4.908 4.640 -0.006 0.000 0.239 255 D C -1.047 175.502 176.300 0.416 0.000 1.084 255 D CA -0.350 53.871 54.000 0.368 0.000 0.843 255 D CB 0.809 41.894 40.800 0.476 0.000 1.097 255 D HN 0.057 nan 8.370 nan 0.000 0.531 256 I N 3.116 123.869 120.570 0.304 0.000 2.412 256 I HA 0.354 4.521 4.170 -0.006 0.000 0.296 256 I C 0.998 177.183 176.117 0.114 0.000 0.987 256 I CA -0.444 60.991 61.300 0.225 0.000 1.180 256 I CB 1.231 39.327 38.000 0.161 0.000 1.340 256 I HN 0.414 nan 8.210 nan 0.000 0.455 257 T N 4.155 118.722 114.554 0.021 0.000 2.831 257 T HA 0.883 5.229 4.350 -0.006 0.000 0.287 257 T C -0.357 174.231 174.700 -0.187 0.000 1.070 257 T CA -0.774 61.287 62.100 -0.066 0.000 1.010 257 T CB 2.417 71.229 68.868 -0.094 0.000 1.264 257 T HN 0.511 nan 8.240 nan 0.000 0.532 258 I N -2.673 117.754 120.570 -0.239 0.000 2.934 258 I HA 0.843 5.010 4.170 -0.006 0.000 0.306 258 I C 0.295 176.236 176.117 -0.292 0.000 1.110 258 I CA -0.768 60.311 61.300 -0.368 0.000 1.019 258 I CB 1.590 39.195 38.000 -0.658 0.000 1.227 258 I HN 1.353 nan 8.210 nan 0.000 0.434 259 G N 3.083 111.704 108.800 -0.298 0.000 2.610 259 G HA2 0.001 3.958 3.960 -0.006 0.000 0.304 259 G HA3 0.001 3.958 3.960 -0.006 0.000 0.304 259 G C -1.247 173.610 174.900 -0.072 0.000 1.309 259 G CA 0.113 45.095 45.100 -0.196 0.000 0.906 259 G HN 1.251 nan 8.290 nan 0.000 0.521 260 D N -1.860 118.555 120.400 0.025 0.000 2.720 260 D HA 0.674 5.310 4.640 -0.006 0.000 0.232 260 D C 1.390 177.708 176.300 0.030 0.000 1.173 260 D CA 0.012 54.047 54.000 0.058 0.000 1.082 260 D CB 0.487 41.389 40.800 0.169 0.000 1.235 260 D HN 0.796 nan 8.370 nan 0.000 0.636 261 I N 0.049 120.550 120.570 -0.115 0.000 2.810 261 I HA 0.266 4.433 4.170 -0.006 0.000 0.262 261 I C 2.107 178.064 176.117 -0.267 0.000 1.131 261 I CA 0.968 62.041 61.300 -0.378 0.000 1.453 261 I CB -0.771 36.727 38.000 -0.837 0.000 1.161 261 I HN 0.490 nan 8.210 nan 0.000 0.444 262 A N -0.247 122.508 122.820 -0.108 0.000 1.978 262 A HA -0.123 4.193 4.320 -0.006 0.000 0.220 262 A C 1.496 179.181 177.584 0.168 0.000 1.170 262 A CA 1.599 53.695 52.037 0.098 0.000 0.636 262 A CB -0.485 18.628 19.000 0.190 0.000 0.810 262 A HN 0.583 nan 8.150 nan 0.000 0.448 263 E N -0.243 120.051 120.200 0.157 0.000 4.044 263 E HA 0.060 4.406 4.350 -0.006 0.000 0.216 263 E C 0.185 176.854 176.600 0.116 0.000 1.104 263 E CA -0.451 56.015 56.400 0.109 0.000 1.383 263 E CB 0.021 29.756 29.700 0.059 0.000 1.195 263 E HN 0.903 nan 8.360 nan 0.000 0.442 264 W N 0.029 121.307 121.300 -0.037 0.000 3.077 264 W HA 0.192 4.849 4.660 -0.005 0.000 0.245 264 W C 0.774 177.303 176.519 0.016 0.000 1.316 264 W CA 0.392 57.733 57.345 -0.006 0.000 1.537 264 W CB -0.720 28.716 29.460 -0.040 0.000 1.131 264 W HN 0.152 nan 8.180 nan 0.000 0.695 265 G N 1.645 110.285 108.800 -0.266 0.000 2.501 265 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.220 265 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.220 265 G C 1.482 176.375 174.900 -0.011 0.000 1.114 265 G CA 0.710 45.688 45.100 -0.203 0.000 0.757 265 G HN 0.154 nan 8.290 nan 0.000 0.559 266 E N 0.641 120.832 120.200 -0.016 0.000 2.152 266 E HA -0.062 4.284 4.350 -0.006 0.000 0.192 266 E C 1.946 178.508 176.600 -0.064 0.000 0.983 266 E CA 1.017 57.359 56.400 -0.097 0.000 0.818 266 E CB -0.092 29.488 29.700 -0.199 0.000 0.758 266 E HN 0.496 nan 8.360 nan 0.000 0.467 267 D N 0.893 121.331 120.400 0.062 0.000 2.113 267 D HA -0.046 4.591 4.640 -0.006 0.000 0.206 267 D C 0.508 176.927 176.300 0.197 0.000 0.979 267 D CA 1.275 55.364 54.000 0.149 0.000 0.862 267 D CB -0.164 40.836 40.800 0.332 0.000 1.013 267 D HN 0.001 nan 8.370 nan 0.000 0.455 268 A N 0.506 123.428 122.820 0.170 0.000 3.026 268 A HA 0.519 4.836 4.320 -0.006 0.000 0.272 268 A C 0.764 178.365 177.584 0.028 0.000 1.782 268 A CA 0.149 52.228 52.037 0.070 0.000 1.451 268 A CB -1.118 17.822 19.000 -0.100 0.000 1.081 268 A HN 0.314 nan 8.150 nan 0.000 0.611 269 G N 2.532 111.390 108.800 0.095 0.000 2.335 269 G HA2 0.434 4.391 3.960 -0.006 0.000 0.268 269 G HA3 0.434 4.391 3.960 -0.006 0.000 0.268 269 G C -2.611 172.341 174.900 0.087 0.000 1.228 269 G CA -0.823 44.316 45.100 0.065 0.000 0.968 269 G HN 0.419 nan 8.290 nan 0.000 0.459 270 P HA 0.064 nan 4.420 nan 0.000 0.269 270 P C 1.164 178.467 177.300 0.006 0.000 1.209 270 P CA -0.220 62.925 63.100 0.075 0.000 0.776 270 P CB 1.123 32.882 31.700 0.097 0.000 0.876 271 S N 2.765 118.478 115.700 0.022 0.000 2.447 271 S HA -0.187 4.280 4.470 -0.006 0.000 0.233 271 S C 1.839 176.330 174.600 -0.180 0.000 1.006 271 S CA 0.531 58.721 58.200 -0.015 0.000 0.957 271 S CB -0.744 62.502 63.200 0.075 0.000 0.773 271 S HN 0.427 nan 8.310 nan 0.000 0.507 272 R N -0.039 120.274 120.500 -0.313 0.000 2.139 272 R HA -0.093 4.243 4.340 -0.006 0.000 0.243 272 R C 0.941 176.728 176.300 -0.855 0.000 1.145 272 R CA 1.780 57.474 56.100 -0.677 0.000 0.976 272 R CB -0.209 29.539 30.300 -0.921 0.000 0.866 272 R HN 0.535 nan 8.270 nan 0.000 0.449 273 F N -2.469 117.260 119.950 -0.367 0.000 2.667 273 F HA 0.297 4.820 4.527 -0.005 0.000 0.288 273 F C -0.149 175.179 175.800 -0.787 0.000 1.086 273 F CA -0.319 57.278 58.000 -0.671 0.000 1.297 273 F CB 0.345 38.742 39.000 -1.006 0.000 1.059 273 F HN -0.201 nan 8.300 nan 0.000 0.624 274 Y N 0.486 120.775 120.300 -0.019 0.000 2.462 274 Y HA 0.572 5.119 4.550 -0.005 0.000 0.346 274 Y C -0.075 175.776 175.900 -0.082 0.000 0.976 274 Y CA -1.798 56.226 58.100 -0.127 0.000 1.044 274 Y CB 1.131 39.273 38.460 -0.530 0.000 1.230 274 Y HN -0.158 nan 8.280 nan 0.000 0.455 275 Q N 0.546 120.456 119.800 0.184 0.000 2.180 275 Q HA 0.302 4.638 4.340 -0.006 0.000 0.241 275 Q C -0.630 175.496 176.000 0.211 0.000 0.970 275 Q CA -1.211 54.690 55.803 0.163 0.000 0.919 275 Q CB 1.257 30.085 28.738 0.151 0.000 1.222 275 Q HN 0.615 nan 8.270 nan 0.000 0.482 276 Q N -0.037 119.858 119.800 0.159 0.000 2.304 276 Q HA 0.031 4.367 4.340 -0.006 0.000 0.315 276 Q C 0.328 176.388 176.000 0.099 0.000 1.075 276 Q CA 1.289 57.143 55.803 0.084 0.000 0.988 276 Q CB -0.154 28.657 28.738 0.122 0.000 1.146 276 Q HN 0.875 nan 8.270 nan 0.000 0.383 277 G N 3.247 111.997 108.800 -0.084 0.000 2.143 277 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.249 277 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.249 277 G C 0.479 175.441 174.900 0.104 0.000 0.981 277 G CA 0.477 45.636 45.100 0.099 0.000 0.665 277 G HN 1.040 nan 8.290 nan 0.000 0.528 278 H N 0.166 119.263 119.070 0.045 0.000 2.489 278 H HA -0.090 4.463 4.556 -0.005 0.000 0.293 278 H C 2.053 177.459 175.328 0.131 0.000 1.066 278 H CA 1.977 58.076 56.048 0.085 0.000 1.305 278 H CB -0.771 29.022 29.762 0.052 0.000 1.386 278 H HN 0.640 nan 8.280 nan 0.000 0.551 279 T N -1.348 112.990 114.554 -0.361 0.000 3.081 279 T HA 0.179 4.526 4.350 -0.006 0.000 0.255 279 T C 2.168 176.951 174.700 0.138 0.000 1.113 279 T CA 0.136 62.155 62.100 -0.135 0.000 1.082 279 T CB -0.366 68.304 68.868 -0.330 0.000 0.939 279 T HN 0.243 nan 8.240 nan 0.000 0.506 280 I N 2.087 122.690 120.570 0.054 0.000 2.194 280 I HA -0.102 4.065 4.170 -0.006 0.000 0.246 280 I C -0.651 175.370 176.117 -0.161 0.000 1.093 280 I CA 1.275 62.551 61.300 -0.040 0.000 1.355 280 I CB -1.140 36.812 38.000 -0.080 0.000 1.046 280 I HN 0.201 nan 8.210 nan 0.000 0.413 281 P HA -0.186 nan 4.420 nan 0.000 0.218 281 P C 1.261 178.265 177.300 -0.493 0.000 1.146 281 P CA 1.543 64.359 63.100 -0.474 0.000 0.813 281 P CB -0.106 31.135 31.700 -0.766 0.000 0.778 282 W N -1.607 119.608 121.300 -0.142 0.000 2.574 282 W HA 0.057 4.714 4.660 -0.006 0.000 0.282 282 W C 1.935 178.380 176.519 -0.122 0.000 1.197 282 W CA 0.311 57.580 57.345 -0.127 0.000 1.376 282 W CB -0.891 28.490 29.460 -0.132 0.000 1.091 282 W HN -0.263 nan 8.180 nan 0.000 0.569 283 V N 2.106 122.092 119.914 0.121 0.000 2.407 283 V HA -0.323 3.794 4.120 -0.006 0.000 0.248 283 V C 2.415 178.509 176.094 0.001 0.000 1.055 283 V CA 2.432 64.767 62.300 0.059 0.000 1.049 283 V CB -1.007 30.861 31.823 0.075 0.000 0.662 283 V HN 0.197 nan 8.190 nan 0.000 0.455 284 K N 0.693 121.042 120.400 -0.085 0.000 2.209 284 K HA -0.133 4.183 4.320 -0.006 0.000 0.204 284 K C 1.999 178.570 176.600 -0.048 0.000 1.048 284 K CA 1.630 57.862 56.287 -0.091 0.000 0.940 284 K CB -0.505 31.796 32.500 -0.333 0.000 0.729 284 K HN 0.399 nan 8.250 nan 0.000 0.451 285 L N 1.321 122.503 121.223 -0.068 0.000 2.141 285 L HA -0.128 4.209 4.340 -0.006 0.000 0.209 285 L C 2.422 179.256 176.870 -0.059 0.000 1.094 285 L CA 0.563 55.367 54.840 -0.059 0.000 0.763 285 L CB -0.368 41.657 42.059 -0.057 0.000 0.908 285 L HN 0.013 nan 8.230 nan 0.000 0.437 286 V N -0.127 119.749 119.914 -0.063 0.000 2.427 286 V HA -0.245 3.871 4.120 -0.006 0.000 0.248 286 V C 2.494 178.517 176.094 -0.119 0.000 1.051 286 V CA 1.597 63.818 62.300 -0.132 0.000 1.048 286 V CB -0.420 31.320 31.823 -0.140 0.000 0.666 286 V HN 0.337 nan 8.190 nan 0.000 0.456 287 K N 0.241 120.616 120.400 -0.043 0.000 2.209 287 K HA -0.183 4.134 4.320 -0.006 0.000 0.204 287 K C 2.149 178.739 176.600 -0.017 0.000 1.048 287 K CA 1.360 57.643 56.287 -0.008 0.000 0.940 287 K CB -0.215 32.313 32.500 0.047 0.000 0.729 287 K HN 0.563 nan 8.250 nan 0.000 0.451 288 Q N -0.716 119.067 119.800 -0.028 0.000 2.167 288 Q HA -0.072 4.264 4.340 -0.006 0.000 0.202 288 Q C 1.486 177.461 176.000 -0.043 0.000 0.970 288 Q CA 1.576 57.364 55.803 -0.026 0.000 0.855 288 Q CB 0.277 28.998 28.738 -0.029 0.000 0.911 288 Q HN 0.367 nan 8.270 nan 0.000 0.438 289 V N -4.017 115.853 119.914 -0.073 0.000 3.477 289 V HA 0.297 4.414 4.120 -0.006 0.000 0.297 289 V C 0.310 176.345 176.094 -0.098 0.000 1.433 289 V CA -0.412 61.837 62.300 -0.085 0.000 1.052 289 V CB 1.115 32.876 31.823 -0.104 0.000 0.895 289 V HN -0.016 nan 8.190 nan 0.000 0.438 290 S N 0.703 116.347 115.700 -0.093 0.000 2.578 290 S HA 0.589 5.055 4.470 -0.006 0.000 0.301 290 S C 0.460 175.067 174.600 0.011 0.000 1.091 290 S CA -0.693 57.474 58.200 -0.055 0.000 1.032 290 S CB 1.645 64.783 63.200 -0.104 0.000 1.064 290 S HN 0.373 nan 8.310 nan 0.000 0.508 291 K N 1.834 122.265 120.400 0.051 0.000 2.387 291 K HA 0.281 4.597 4.320 -0.006 0.000 0.203 291 K C -0.359 176.281 176.600 0.066 0.000 1.030 291 K CA -0.154 56.158 56.287 0.043 0.000 1.099 291 K CB 0.371 32.886 32.500 0.026 0.000 0.863 291 K HN 0.332 nan 8.250 nan 0.000 0.529 292 K N 1.281 121.757 120.400 0.127 0.000 2.185 292 K HA 0.411 4.728 4.320 -0.006 0.000 0.240 292 K C -2.692 173.985 176.600 0.128 0.000 0.983 292 K CA -2.672 53.690 56.287 0.124 0.000 0.873 292 K CB 0.423 33.015 32.500 0.154 0.000 1.118 292 K HN -0.250 nan 8.250 nan 0.000 0.441 293 P HA -0.055 nan 4.420 nan 0.000 0.260 293 P C -0.484 176.876 177.300 0.100 0.000 1.185 293 P CA -0.042 63.088 63.100 0.049 0.000 0.763 293 P CB 0.385 32.084 31.700 -0.001 0.000 0.776 294 V N 5.279 125.252 119.914 0.098 0.000 2.628 294 V HA 0.779 4.896 4.120 -0.006 0.000 0.306 294 V C -0.930 175.202 176.094 0.063 0.000 1.045 294 V CA -0.970 61.412 62.300 0.138 0.000 0.905 294 V CB 1.463 33.380 31.823 0.158 0.000 0.997 294 V HN 0.360 nan 8.190 nan 0.000 0.436 295 L N 3.783 125.048 121.223 0.071 0.000 2.354 295 L HA 1.141 5.478 4.340 -0.006 0.000 0.264 295 L C -0.118 176.826 176.870 0.124 0.000 1.008 295 L CA -0.362 54.508 54.840 0.051 0.000 0.819 295 L CB 2.070 44.105 42.059 -0.041 0.000 1.339 295 L HN 0.947 nan 8.230 nan 0.000 0.420 296 G N 1.554 110.440 108.800 0.145 0.000 2.719 296 G HA2 0.559 4.516 3.960 -0.006 0.000 0.284 296 G HA3 0.559 4.516 3.960 -0.006 0.000 0.284 296 G C -0.520 174.529 174.900 0.248 0.000 1.488 296 G CA -0.318 44.886 45.100 0.173 0.000 1.139 296 G HN 1.018 nan 8.290 nan 0.000 0.552 297 V N 0.865 120.908 119.914 0.215 0.000 3.178 297 V HA 0.746 4.863 4.120 -0.006 0.000 0.306 297 V C 0.950 177.079 176.094 0.058 0.000 1.107 297 V CA 0.579 63.008 62.300 0.215 0.000 1.195 297 V CB 1.480 33.398 31.823 0.158 0.000 0.993 297 V HN 1.596 nan 8.190 nan 0.000 0.493 298 G N 2.212 110.893 108.800 -0.199 0.000 5.515 298 G HA2 0.232 4.189 3.960 -0.006 0.000 0.198 298 G HA3 0.232 4.189 3.960 -0.006 0.000 0.198 298 G C 0.172 174.705 174.900 -0.610 0.000 0.858 298 G CA -0.220 44.546 45.100 -0.558 0.000 0.634 298 G HN 1.012 nan 8.290 nan 0.000 0.290 299 R N -0.260 120.110 120.500 -0.216 0.000 3.158 299 R HA -0.211 4.126 4.340 -0.006 0.000 0.244 299 R C -0.886 175.345 176.300 -0.115 0.000 0.900 299 R CA 0.382 56.440 56.100 -0.070 0.000 0.618 299 R CB -1.270 29.058 30.300 0.046 0.000 1.061 299 R HN 0.410 nan 8.270 nan 0.000 0.471 300 Y N 0.024 120.429 120.300 0.175 0.000 2.539 300 Y HA 0.076 4.623 4.550 -0.005 0.000 0.352 300 Y C 1.764 177.772 175.900 0.179 0.000 1.004 300 Y CA 0.439 58.637 58.100 0.163 0.000 1.278 300 Y CB 1.306 39.853 38.460 0.146 0.000 1.136 300 Y HN 0.254 nan 8.280 nan 0.000 0.528 301 T N -2.713 112.006 114.554 0.275 0.000 2.969 301 T HA 0.091 4.437 4.350 -0.006 0.000 0.250 301 T C 0.074 174.874 174.700 0.167 0.000 1.021 301 T CA -0.127 62.099 62.100 0.210 0.000 1.003 301 T CB 0.286 69.237 68.868 0.139 0.000 1.040 301 T HN 0.335 nan 8.240 nan 0.000 0.492 302 D N 2.483 122.979 120.400 0.160 0.000 2.280 302 D HA 0.374 5.011 4.640 -0.006 0.000 0.236 302 D C -1.936 174.385 176.300 0.036 0.000 1.082 302 D CA -2.595 51.456 54.000 0.085 0.000 0.834 302 D CB 2.169 43.018 40.800 0.083 0.000 1.100 302 D HN -0.091 nan 8.370 nan 0.000 0.486 303 P HA -0.109 nan 4.420 nan 0.000 0.219 303 P C 0.979 178.141 177.300 -0.230 0.000 1.146 303 P CA 0.766 63.717 63.100 -0.249 0.000 0.808 303 P CB 0.517 31.868 31.700 -0.582 0.000 0.779 304 E N -0.318 119.826 120.200 -0.092 0.000 2.072 304 E HA -0.156 4.191 4.350 -0.006 0.000 0.191 304 E C 1.905 178.513 176.600 0.013 0.000 0.985 304 E CA 1.044 57.452 56.400 0.013 0.000 0.801 304 E CB -0.459 29.263 29.700 0.035 0.000 0.750 304 E HN 0.141 nan 8.360 nan 0.000 0.452 305 K N 0.392 120.812 120.400 0.035 0.000 2.062 305 K HA 0.047 4.363 4.320 -0.006 0.000 0.205 305 K C 2.181 178.753 176.600 -0.046 0.000 1.051 305 K CA 0.655 56.981 56.287 0.066 0.000 0.941 305 K CB -0.283 32.337 32.500 0.199 0.000 0.719 305 K HN 0.165 nan 8.250 nan 0.000 0.440 306 M N 0.676 120.218 119.600 -0.096 0.000 2.080 306 M HA -0.189 4.288 4.480 -0.006 0.000 0.260 306 M C 2.142 178.318 176.300 -0.207 0.000 1.068 306 M CA 1.719 56.881 55.300 -0.229 0.000 1.109 306 M CB -0.526 31.951 32.600 -0.205 0.000 1.342 306 M HN 0.136 nan 8.290 nan 0.000 0.405 307 I N -2.331 118.162 120.570 -0.129 0.000 2.676 307 I HA -0.120 4.047 4.170 -0.006 0.000 0.259 307 I C 2.072 178.135 176.117 -0.090 0.000 1.194 307 I CA 1.267 62.515 61.300 -0.088 0.000 1.473 307 I CB -0.602 37.408 38.000 0.016 0.000 1.096 307 I HN 0.359 nan 8.210 nan 0.000 0.443 308 E N 2.452 122.604 120.200 -0.079 0.000 2.047 308 E HA -0.212 4.135 4.350 -0.006 0.000 0.191 308 E C 2.338 178.845 176.600 -0.155 0.000 0.987 308 E CA 2.062 58.413 56.400 -0.081 0.000 0.799 308 E CB -0.175 29.518 29.700 -0.011 0.000 0.752 308 E HN 0.809 nan 8.360 nan 0.000 0.449 309 I N -1.746 118.744 120.570 -0.132 0.000 2.546 309 I HA -0.111 4.056 4.170 -0.006 0.000 0.255 309 I C 2.047 178.051 176.117 -0.188 0.000 1.163 309 I CA 0.514 61.745 61.300 -0.114 0.000 1.457 309 I CB -0.127 37.848 38.000 -0.043 0.000 1.092 309 I HN -0.090 nan 8.210 nan 0.000 0.434 310 V N 2.201 122.004 119.914 -0.185 0.000 2.323 310 V HA -0.204 3.912 4.120 -0.006 0.000 0.244 310 V C 2.925 178.920 176.094 -0.165 0.000 1.041 310 V CA 2.537 64.741 62.300 -0.161 0.000 1.025 310 V CB -1.111 30.616 31.823 -0.159 0.000 0.656 310 V HN 0.699 nan 8.190 nan 0.000 0.451 311 T N -2.368 112.086 114.554 -0.166 0.000 2.985 311 T HA -0.099 4.247 4.350 -0.006 0.000 0.266 311 T C 1.687 176.264 174.700 -0.205 0.000 1.076 311 T CA 0.748 62.761 62.100 -0.146 0.000 1.135 311 T CB -0.205 68.601 68.868 -0.104 0.000 0.890 311 T HN 0.315 nan 8.240 nan 0.000 0.480 312 K N 1.073 121.267 120.400 -0.343 0.000 2.486 312 K HA 0.189 4.506 4.320 -0.006 0.000 0.194 312 K C 1.503 177.779 176.600 -0.540 0.000 1.033 312 K CA 0.601 56.573 56.287 -0.525 0.000 1.004 312 K CB -0.170 31.778 32.500 -0.919 0.000 0.798 312 K HN 0.623 nan 8.250 nan 0.000 0.495 313 G N 1.384 109.969 108.800 -0.358 0.000 2.149 313 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.235 313 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.235 313 G C 0.297 175.194 174.900 -0.005 0.000 1.018 313 G CA 0.046 45.053 45.100 -0.156 0.000 0.728 313 G HN 0.213 nan 8.290 nan 0.000 0.508 314 Y N -0.509 119.768 120.300 -0.038 0.000 2.448 314 Y HA 0.587 5.133 4.550 -0.006 0.000 0.289 314 Y C 1.688 177.571 175.900 -0.028 0.000 1.114 314 Y CA 0.312 58.395 58.100 -0.028 0.000 1.235 314 Y CB 0.052 38.499 38.460 -0.022 0.000 1.045 314 Y HN 0.953 nan 8.280 nan 0.000 0.554 315 A N -0.873 122.000 122.820 0.087 0.000 2.610 315 A HA 0.561 4.878 4.320 -0.006 0.000 0.291 315 A C -0.663 176.902 177.584 -0.031 0.000 1.086 315 A CA -0.435 51.619 52.037 0.029 0.000 0.677 315 A CB 0.504 19.511 19.000 0.011 0.000 1.278 315 A HN 0.081 nan 8.150 nan 0.000 0.414 316 D N -0.326 120.054 120.400 -0.034 0.000 2.379 316 D HA 0.299 4.935 4.640 -0.006 0.000 0.218 316 D C 0.041 176.284 176.300 -0.095 0.000 1.006 316 D CA 0.651 54.616 54.000 -0.059 0.000 0.893 316 D CB 0.398 41.178 40.800 -0.033 0.000 1.019 316 D HN 0.484 nan 8.370 nan 0.000 0.503 317 I N 1.237 121.751 120.570 -0.093 0.000 2.646 317 I HA 0.238 4.405 4.170 -0.006 0.000 0.299 317 I C -0.795 175.259 176.117 -0.105 0.000 1.036 317 I CA -1.052 60.181 61.300 -0.112 0.000 1.074 317 I CB 2.694 40.624 38.000 -0.117 0.000 1.258 317 I HN -0.194 nan 8.210 nan 0.000 0.430 318 I N 4.169 124.659 120.570 -0.134 0.000 2.291 318 I HA 0.282 4.449 4.170 -0.006 0.000 0.292 318 I C 0.688 176.924 176.117 0.198 0.000 1.064 318 I CA 0.005 61.261 61.300 -0.073 0.000 1.269 318 I CB 0.242 38.082 38.000 -0.267 0.000 1.418 318 I HN 0.593 nan 8.210 nan 0.000 0.485 319 G N 5.780 114.738 108.800 0.263 0.000 2.332 319 G HA2 0.513 4.470 3.960 -0.006 0.000 0.310 319 G HA3 0.513 4.470 3.960 -0.006 0.000 0.310 319 G C -0.860 174.285 174.900 0.407 0.000 1.123 319 G CA -0.128 45.211 45.100 0.398 0.000 0.873 319 G HN 0.658 nan 8.290 nan 0.000 0.460 320 C N 1.076 120.612 119.300 0.393 0.000 2.698 320 C HA 0.800 5.257 4.460 -0.006 0.000 0.309 320 C C 1.072 176.112 174.990 0.084 0.000 1.186 320 C CA 0.229 59.416 59.018 0.282 0.000 1.474 320 C CB 1.488 29.484 27.740 0.427 0.000 2.020 320 C HN 0.985 nan 8.230 nan 0.000 0.474 321 A N 1.950 124.776 122.820 0.010 0.000 2.083 321 A HA 0.248 4.564 4.320 -0.006 0.000 0.209 321 A C 1.926 179.319 177.584 -0.318 0.000 1.969 321 A CA -0.072 51.852 52.037 -0.188 0.000 0.933 321 A CB -0.305 18.610 19.000 -0.141 0.000 1.304 321 A HN 0.803 nan 8.150 nan 0.000 0.621 322 R N 0.318 120.713 120.500 -0.175 0.000 2.081 322 R HA -0.079 4.258 4.340 -0.006 0.000 0.235 322 R C -0.849 175.431 176.300 -0.034 0.000 1.131 322 R CA 1.757 57.785 56.100 -0.120 0.000 0.960 322 R CB -1.547 28.727 30.300 -0.043 0.000 0.856 322 R HN 0.348 nan 8.270 nan 0.000 0.436 323 P HA -0.183 nan 4.420 nan 0.000 0.217 323 P C 1.347 178.746 177.300 0.165 0.000 1.148 323 P CA 1.851 65.039 63.100 0.147 0.000 0.828 323 P CB -0.008 31.848 31.700 0.261 0.000 0.783 324 S N -1.921 113.784 115.700 0.008 0.000 2.470 324 S HA -0.005 4.461 4.470 -0.006 0.000 0.225 324 S C 1.876 176.426 174.600 -0.084 0.000 1.006 324 S CA 0.474 58.573 58.200 -0.167 0.000 0.934 324 S CB -1.272 61.338 63.200 -0.984 0.000 0.778 324 S HN 0.046 nan 8.310 nan 0.000 0.517 325 I N 1.862 122.402 120.570 -0.051 0.000 2.333 325 I HA 0.007 4.174 4.170 -0.006 0.000 0.246 325 I C 2.995 179.160 176.117 0.079 0.000 1.106 325 I CA 1.049 62.386 61.300 0.062 0.000 1.411 325 I CB -0.464 37.529 38.000 -0.011 0.000 1.082 325 I HN 0.427 nan 8.210 nan 0.000 0.420 326 A N -0.879 121.969 122.820 0.047 0.000 1.968 326 A HA -0.141 4.175 4.320 -0.006 0.000 0.217 326 A C 0.900 178.511 177.584 0.045 0.000 1.169 326 A CA 1.338 53.394 52.037 0.033 0.000 0.638 326 A CB -0.064 18.946 19.000 0.016 0.000 0.812 326 A HN 0.360 nan 8.150 nan 0.000 0.446 327 D N -2.330 118.138 120.400 0.113 0.000 2.328 327 D HA 0.324 4.960 4.640 -0.006 0.000 0.243 327 D C -2.465 174.017 176.300 0.304 0.000 1.324 327 D CA -1.619 52.486 54.000 0.174 0.000 0.966 327 D CB 1.317 42.208 40.800 0.152 0.000 1.324 327 D HN -0.126 nan 8.370 nan 0.000 0.549 328 P HA -0.045 nan 4.420 nan 0.000 0.220 328 P C 0.625 178.202 177.300 0.462 0.000 1.144 328 P CA 0.873 64.183 63.100 0.350 0.000 0.800 328 P CB 0.052 31.915 31.700 0.271 0.000 0.772 329 F N -2.288 117.769 119.950 0.178 0.000 2.684 329 F HA 0.180 4.704 4.527 -0.005 0.000 0.298 329 F C 1.631 177.414 175.800 -0.028 0.000 1.120 329 F CA -0.559 57.483 58.000 0.069 0.000 1.332 329 F CB -0.681 38.354 39.000 0.060 0.000 0.986 329 F HN -0.203 nan 8.300 nan 0.000 0.524 330 L N 2.176 123.457 121.223 0.097 0.000 2.043 330 L HA -0.078 4.259 4.340 -0.006 0.000 0.212 330 L C -0.798 175.821 176.870 -0.418 0.000 1.075 330 L CA 2.433 57.235 54.840 -0.063 0.000 0.752 330 L CB -1.740 40.365 42.059 0.076 0.000 0.891 330 L HN -0.054 nan 8.230 nan 0.000 0.432 331 P HA -0.218 nan 4.420 nan 0.000 0.214 331 P C 1.640 178.688 177.300 -0.420 0.000 1.163 331 P CA 1.549 63.940 63.100 -1.182 0.000 0.883 331 P CB -0.112 30.748 31.700 -1.400 0.000 0.788 332 Q N 0.075 119.693 119.800 -0.303 0.000 2.135 332 Q HA -0.210 4.126 4.340 -0.006 0.000 0.204 332 Q C 1.932 177.885 176.000 -0.078 0.000 0.981 332 Q CA 1.708 57.430 55.803 -0.135 0.000 0.856 332 Q CB -0.221 28.490 28.738 -0.045 0.000 0.902 332 Q HN 0.179 nan 8.270 nan 0.000 0.425 333 K N -0.646 119.730 120.400 -0.040 0.000 2.097 333 K HA -0.096 4.221 4.320 -0.006 0.000 0.205 333 K C 2.032 178.580 176.600 -0.087 0.000 1.050 333 K CA 1.322 57.591 56.287 -0.030 0.000 0.938 333 K CB 0.081 32.605 32.500 0.039 0.000 0.718 333 K HN 0.070 nan 8.250 nan 0.000 0.442 334 V N 1.594 121.510 119.914 0.004 0.000 2.358 334 V HA -0.240 3.876 4.120 -0.006 0.000 0.246 334 V C 2.304 178.472 176.094 0.122 0.000 1.047 334 V CA 1.848 64.263 62.300 0.191 0.000 1.035 334 V CB -0.402 31.639 31.823 0.363 0.000 0.658 334 V HN 0.393 nan 8.190 nan 0.000 0.452 335 E N 0.132 120.314 120.200 -0.030 0.000 2.097 335 E HA -0.295 4.052 4.350 -0.006 0.000 0.196 335 E C 2.059 178.479 176.600 -0.301 0.000 1.000 335 E CA 1.695 57.797 56.400 -0.497 0.000 0.804 335 E CB -0.061 29.256 29.700 -0.637 0.000 0.740 335 E HN 0.686 nan 8.360 nan 0.000 0.454 336 Q N -1.333 118.339 119.800 -0.213 0.000 2.360 336 Q HA 0.143 4.480 4.340 -0.006 0.000 0.202 336 Q C 0.818 176.681 176.000 -0.229 0.000 0.915 336 Q CA 0.344 56.040 55.803 -0.180 0.000 0.943 336 Q CB 1.039 29.703 28.738 -0.125 0.000 1.064 336 Q HN 0.488 nan 8.270 nan 0.000 0.511 337 G N 1.827 110.399 108.800 -0.380 0.000 2.155 337 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.257 337 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.257 337 G C 0.241 174.683 174.900 -0.764 0.000 0.983 337 G CA 0.014 44.681 45.100 -0.720 0.000 0.676 337 G HN 0.254 nan 8.290 nan 0.000 0.528 338 R N 0.156 120.365 120.500 -0.485 0.000 4.792 338 R HA 0.402 4.739 4.340 -0.006 0.000 0.205 338 R C 1.198 177.405 176.300 -0.155 0.000 1.875 338 R CA -0.372 55.586 56.100 -0.237 0.000 1.588 338 R CB -0.437 29.803 30.300 -0.099 0.000 1.401 338 R HN 0.479 nan 8.270 nan 0.000 0.834 339 Y N 0.050 120.396 120.300 0.076 0.000 2.333 339 Y HA -0.199 4.348 4.550 -0.006 0.000 0.290 339 Y C 1.816 177.761 175.900 0.076 0.000 1.144 339 Y CA 1.071 59.221 58.100 0.082 0.000 1.228 339 Y CB -0.070 38.447 38.460 0.096 0.000 0.985 339 Y HN 0.395 nan 8.280 nan 0.000 0.542 340 D N -1.609 118.899 120.400 0.180 0.000 2.340 340 D HA -0.058 4.579 4.640 -0.006 0.000 0.220 340 D C 0.398 176.774 176.300 0.127 0.000 1.039 340 D CA 0.433 54.515 54.000 0.136 0.000 0.866 340 D CB -0.177 40.680 40.800 0.094 0.000 0.913 340 D HN 0.227 nan 8.370 nan 0.000 0.523 341 D N 0.232 120.713 120.400 0.135 0.000 2.369 341 D HA 0.197 4.833 4.640 -0.006 0.000 0.211 341 D C 0.514 176.969 176.300 0.259 0.000 1.077 341 D CA -0.242 53.865 54.000 0.178 0.000 0.842 341 D CB 0.841 41.708 40.800 0.112 0.000 0.947 341 D HN 0.324 nan 8.370 nan 0.000 0.509 342 I N 1.317 122.012 120.570 0.208 0.000 2.452 342 I HA 0.073 4.240 4.170 -0.006 0.000 0.287 342 I C 0.901 177.080 176.117 0.103 0.000 1.079 342 I CA -0.187 61.207 61.300 0.156 0.000 1.387 342 I CB 0.716 38.801 38.000 0.142 0.000 1.404 342 I HN -0.423 nan 8.210 nan 0.000 0.522 343 R N 6.209 126.673 120.500 -0.060 0.000 2.308 343 R HA 0.332 4.669 4.340 -0.006 0.000 0.325 343 R C -1.056 175.147 176.300 -0.162 0.000 1.161 343 R CA -0.422 55.432 56.100 -0.409 0.000 1.022 343 R CB 0.349 30.296 30.300 -0.588 0.000 1.091 343 R HN 0.447 nan 8.270 nan 0.000 0.497 344 V N 5.178 125.039 119.914 -0.090 0.000 2.508 344 V HA -0.018 4.098 4.120 -0.006 0.000 0.281 344 V C 0.769 176.913 176.094 0.084 0.000 1.041 344 V CA -0.755 61.544 62.300 -0.003 0.000 1.016 344 V CB 0.821 32.569 31.823 -0.125 0.000 0.984 344 V HN 0.853 nan 8.190 nan 0.000 0.478 345 C N 7.055 126.414 119.300 0.097 0.000 2.538 345 C HA 0.106 4.563 4.460 -0.006 0.000 0.408 345 C C 1.796 176.893 174.990 0.179 0.000 1.421 345 C CA 0.022 59.100 59.018 0.100 0.000 1.642 345 C CB -1.346 26.444 27.740 0.083 0.000 2.553 345 C HN 0.911 nan 8.230 nan 0.000 0.604 346 I N 3.745 124.365 120.570 0.082 0.000 3.793 346 I HA 0.320 4.487 4.170 -0.006 0.000 0.315 346 I C 1.417 177.533 176.117 -0.001 0.000 1.275 346 I CA 0.549 61.864 61.300 0.025 0.000 1.214 346 I CB -0.901 36.986 38.000 -0.187 0.000 1.018 346 I HN 0.926 nan 8.210 nan 0.000 0.439 347 G N 2.490 111.303 108.800 0.022 0.000 2.338 347 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.296 347 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.296 347 G C 0.687 175.632 174.900 0.075 0.000 1.040 347 G CA 0.431 45.563 45.100 0.053 0.000 1.004 347 G HN 0.839 nan 8.290 nan 0.000 0.509 348 C N -2.260 117.001 119.300 -0.066 0.000 2.735 348 C HA 0.364 4.821 4.460 -0.006 0.000 0.271 348 C C 1.527 176.562 174.990 0.074 0.000 1.281 348 C CA 0.157 59.132 59.018 -0.072 0.000 1.719 348 C CB -0.441 26.927 27.740 -0.620 0.000 2.024 348 C HN 0.772 nan 8.230 nan 0.000 0.566 349 N N 0.447 119.164 118.700 0.028 0.000 2.714 349 N HA -0.140 4.596 4.740 -0.006 0.000 0.250 349 N C 0.584 176.140 175.510 0.076 0.000 1.117 349 N CA 1.000 54.071 53.050 0.034 0.000 0.719 349 N CB -1.782 36.715 38.487 0.017 0.000 1.081 349 N HN 0.548 nan 8.380 nan 0.000 0.557 350 V N -0.484 119.481 119.914 0.085 0.000 2.548 350 V HA -0.263 3.853 4.120 -0.006 0.000 0.249 350 V C 2.520 178.674 176.094 0.100 0.000 1.055 350 V CA 1.798 64.179 62.300 0.135 0.000 1.065 350 V CB -0.704 31.194 31.823 0.126 0.000 0.681 350 V HN 0.776 nan 8.190 nan 0.000 0.462 351 C N 0.128 119.465 119.300 0.061 0.000 2.413 351 C HA -0.185 4.272 4.460 -0.006 0.000 0.276 351 C C 2.436 177.491 174.990 0.108 0.000 1.236 351 C CA 0.725 59.780 59.018 0.062 0.000 1.735 351 C CB -1.505 26.249 27.740 0.024 0.000 2.031 351 C HN 0.502 nan 8.230 nan 0.000 0.474 352 I N 3.055 123.688 120.570 0.105 0.000 2.208 352 I HA -0.213 3.954 4.170 -0.006 0.000 0.245 352 I C 3.000 179.259 176.117 0.236 0.000 1.097 352 I CA 2.223 63.635 61.300 0.186 0.000 1.363 352 I CB -0.562 37.465 38.000 0.044 0.000 1.051 352 I HN 0.612 nan 8.210 nan 0.000 0.413 353 S N 1.069 116.849 115.700 0.133 0.000 2.419 353 S HA -0.182 4.285 4.470 -0.006 0.000 0.235 353 S C 2.106 176.709 174.600 0.006 0.000 1.019 353 S CA 0.830 59.070 58.200 0.065 0.000 0.982 353 S CB -0.330 62.835 63.200 -0.058 0.000 0.789 353 S HN 0.354 nan 8.310 nan 0.000 0.490 354 R N -0.411 120.135 120.500 0.076 0.000 2.093 354 R HA 0.046 4.383 4.340 -0.006 0.000 0.224 354 R C 1.885 178.218 176.300 0.054 0.000 1.101 354 R CA 1.122 57.242 56.100 0.034 0.000 0.979 354 R CB -0.921 29.418 30.300 0.066 0.000 0.877 354 R HN 0.722 nan 8.270 nan 0.000 0.441 355 W N 2.699 123.993 121.300 -0.010 0.000 2.409 355 W HA -0.053 4.604 4.660 -0.006 0.000 0.299 355 W C 1.829 178.345 176.519 -0.005 0.000 1.203 355 W CA 0.927 58.270 57.345 -0.003 0.000 1.298 355 W CB 0.083 29.564 29.460 0.035 0.000 1.127 355 W HN -0.029 nan 8.180 nan 0.000 0.528 356 E N 0.619 120.854 120.200 0.058 0.000 2.085 356 E HA -0.242 4.105 4.350 -0.006 0.000 0.194 356 E C 2.156 178.625 176.600 -0.218 0.000 0.994 356 E CA 1.929 58.293 56.400 -0.060 0.000 0.801 356 E CB -0.727 29.173 29.700 0.333 0.000 0.743 356 E HN 0.439 nan 8.360 nan 0.000 0.453 357 I N 0.168 120.529 120.570 -0.348 0.000 2.335 357 I HA -0.183 3.984 4.170 -0.006 0.000 0.251 357 I C 0.957 176.929 176.117 -0.243 0.000 1.129 357 I CA 1.086 62.090 61.300 -0.493 0.000 1.402 357 I CB -0.215 37.444 38.000 -0.569 0.000 1.069 357 I HN 0.160 nan 8.210 nan 0.000 0.424 358 G N 0.065 108.663 108.800 -0.338 0.000 2.860 358 G HA2 0.185 4.142 3.960 -0.006 0.000 0.547 358 G HA3 0.185 4.142 3.960 -0.006 0.000 0.547 358 G C 0.318 175.117 174.900 -0.167 0.000 1.103 358 G CA -0.280 44.569 45.100 -0.417 0.000 1.126 358 G HN 0.750 nan 8.290 nan 0.000 0.490 359 G N 2.160 110.859 108.800 -0.168 0.000 2.905 359 G HA2 0.014 3.970 3.960 -0.006 0.000 0.199 359 G HA3 0.014 3.970 3.960 -0.006 0.000 0.199 359 G C -1.332 173.546 174.900 -0.038 0.000 1.370 359 G CA 0.612 45.669 45.100 -0.072 0.000 0.966 359 G HN 1.320 nan 8.290 nan 0.000 0.522 360 P HA 0.462 nan 4.420 nan 0.000 0.272 360 P C -2.509 174.805 177.300 0.022 0.000 1.230 360 P CA -0.970 62.115 63.100 -0.025 0.000 0.788 360 P CB 0.338 32.010 31.700 -0.047 0.000 0.949 361 P HA 0.166 nan 4.420 nan 0.000 0.274 361 P C -0.081 177.264 177.300 0.075 0.000 1.237 361 P CA -0.441 62.722 63.100 0.105 0.000 0.793 361 P CB 0.332 32.039 31.700 0.011 0.000 0.977 362 M N 3.102 122.797 119.600 0.157 0.000 2.252 362 M HA 0.210 4.687 4.480 -0.006 0.000 0.329 362 M C -0.428 175.882 176.300 0.016 0.000 1.101 362 M CA 0.604 55.964 55.300 0.101 0.000 1.117 362 M CB -0.258 32.414 32.600 0.120 0.000 1.563 362 M HN 0.308 nan 8.290 nan 0.000 0.445 363 I N 2.054 122.629 120.570 0.007 0.000 3.074 363 I HA 0.674 4.840 4.170 -0.006 0.000 0.310 363 I C -1.616 174.510 176.117 0.016 0.000 1.153 363 I CA -1.024 60.263 61.300 -0.020 0.000 0.993 363 I CB 2.068 40.037 38.000 -0.051 0.000 1.237 363 I HN 0.788 nan 8.210 nan 0.000 0.443 364 C N 2.800 122.116 119.300 0.026 0.000 2.482 364 C HA 0.503 4.960 4.460 -0.006 0.000 0.317 364 C C 1.445 176.466 174.990 0.051 0.000 1.197 364 C CA 0.068 59.105 59.018 0.033 0.000 1.432 364 C CB 1.380 29.142 27.740 0.037 0.000 2.062 364 C HN 0.996 nan 8.230 nan 0.000 0.471 365 T N 2.409 116.981 114.554 0.031 0.000 2.833 365 T HA -0.138 4.208 4.350 -0.006 0.000 0.269 365 T C 1.694 176.492 174.700 0.163 0.000 1.054 365 T CA 1.553 63.689 62.100 0.060 0.000 1.135 365 T CB -0.042 68.788 68.868 -0.062 0.000 0.869 365 T HN 0.772 nan 8.240 nan 0.000 0.466 366 Q N 0.764 120.611 119.800 0.078 0.000 2.165 366 Q HA 0.133 4.469 4.340 -0.006 0.000 0.197 366 Q C 1.094 177.084 176.000 -0.016 0.000 0.952 366 Q CA 0.558 56.363 55.803 0.003 0.000 0.848 366 Q CB -0.027 28.671 28.738 -0.068 0.000 0.931 366 Q HN 0.547 nan 8.270 nan 0.000 0.470 367 N N 0.166 118.877 118.700 0.019 0.000 2.621 367 N HA 0.304 5.041 4.740 -0.006 0.000 0.237 367 N C 0.175 175.712 175.510 0.046 0.000 0.997 367 N CA -0.106 52.961 53.050 0.028 0.000 0.918 367 N CB 0.990 39.501 38.487 0.040 0.000 1.122 367 N HN -0.000 nan 8.380 nan 0.000 0.510 368 A N 2.098 124.930 122.820 0.020 0.000 2.216 368 A HA -0.096 4.221 4.320 -0.006 0.000 0.214 368 A C 1.873 179.489 177.584 0.053 0.000 1.160 368 A CA 1.403 53.464 52.037 0.040 0.000 0.725 368 A CB -0.480 18.503 19.000 -0.029 0.000 0.784 368 A HN 0.750 nan 8.150 nan 0.000 0.472 369 T N -3.177 111.376 114.554 -0.001 0.000 3.081 369 T HA 0.479 4.825 4.350 -0.006 0.000 0.250 369 T C 0.820 175.577 174.700 0.095 0.000 1.100 369 T CA 0.428 62.613 62.100 0.141 0.000 1.038 369 T CB -0.334 68.617 68.868 0.139 0.000 0.962 369 T HN 0.583 nan 8.240 nan 0.000 0.516 370 A N 0.758 123.625 122.820 0.077 0.000 2.484 370 A HA 0.560 4.877 4.320 -0.006 0.000 0.268 370 A C 1.669 179.214 177.584 -0.065 0.000 1.114 370 A CA 0.207 52.290 52.037 0.078 0.000 0.780 370 A CB -1.177 17.878 19.000 0.092 0.000 1.061 370 A HN 1.366 nan 8.150 nan 0.000 0.505 371 G N 1.949 110.636 108.800 -0.189 0.000 2.232 371 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.226 371 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.226 371 G C 0.462 174.982 174.900 -0.635 0.000 0.996 371 G CA 0.395 45.092 45.100 -0.672 0.000 0.626 371 G HN 0.681 nan 8.290 nan 0.000 0.509 372 E N 0.567 120.571 120.200 -0.326 0.000 2.498 372 E HA 0.221 4.568 4.350 -0.006 0.000 0.203 372 E C 1.732 178.196 176.600 -0.227 0.000 1.013 372 E CA 0.627 56.811 56.400 -0.360 0.000 0.927 372 E CB 0.209 29.701 29.700 -0.347 0.000 1.012 372 E HN 0.638 nan 8.360 nan 0.000 0.482 373 E N 0.541 120.697 120.200 -0.073 0.000 2.038 373 E HA -0.201 4.145 4.350 -0.006 0.000 0.195 373 E C 1.705 178.335 176.600 0.050 0.000 1.000 373 E CA 1.364 57.792 56.400 0.046 0.000 0.803 373 E CB -0.286 29.481 29.700 0.112 0.000 0.750 373 E HN 0.296 nan 8.360 nan 0.000 0.448 374 Y N 1.390 121.649 120.300 -0.069 0.000 2.231 374 Y HA -0.060 4.486 4.550 -0.006 0.000 0.294 374 Y C 2.177 178.026 175.900 -0.086 0.000 1.120 374 Y CA 1.629 59.707 58.100 -0.037 0.000 1.141 374 Y CB 0.035 38.502 38.460 0.012 0.000 1.022 374 Y HN -0.114 nan 8.280 nan 0.000 0.523 375 R N 0.687 121.096 120.500 -0.151 0.000 2.096 375 R HA -0.056 4.281 4.340 -0.006 0.000 0.235 375 R C 1.447 177.598 176.300 -0.249 0.000 1.127 375 R CA 1.884 57.859 56.100 -0.207 0.000 0.968 375 R CB -0.563 29.599 30.300 -0.231 0.000 0.861 375 R HN 0.303 nan 8.270 nan 0.000 0.440 376 R N -0.280 119.993 120.500 -0.378 0.000 2.535 376 R HA 0.292 4.629 4.340 -0.006 0.000 0.323 376 R C 0.399 176.517 176.300 -0.303 0.000 0.979 376 R CA 0.289 56.124 56.100 -0.441 0.000 1.120 376 R CB 0.704 30.501 30.300 -0.838 0.000 1.306 376 R HN 0.348 nan 8.270 nan 0.000 0.540 377 G N 1.640 110.342 108.800 -0.163 0.000 2.221 377 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.265 377 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.265 377 G C -0.791 174.273 174.900 0.274 0.000 1.041 377 G CA 0.016 45.141 45.100 0.042 0.000 0.807 377 G HN 0.304 nan 8.290 nan 0.000 0.502 378 W N 0.560 121.875 121.300 0.026 0.000 2.308 378 W HA 0.581 5.237 4.660 -0.006 0.000 0.311 378 W C 0.603 177.133 176.519 0.017 0.000 1.088 378 W CA -1.795 55.569 57.345 0.032 0.000 1.309 378 W CB -0.094 29.397 29.460 0.052 0.000 1.229 378 W HN 0.368 nan 8.180 nan 0.000 0.427 379 H N 5.461 124.578 119.070 0.078 0.000 2.548 379 H HA 0.172 4.725 4.556 -0.006 0.000 0.331 379 H C -1.041 174.181 175.328 -0.176 0.000 1.093 379 H CA -1.428 54.597 56.048 -0.039 0.000 1.367 379 H CB 1.809 31.512 29.762 -0.099 0.000 1.455 379 H HN 0.067 nan 8.280 nan 0.000 0.519 380 P HA -0.117 nan 4.420 nan 0.000 0.226 380 P C 0.161 177.386 177.300 -0.125 0.000 1.153 380 P CA 1.104 64.169 63.100 -0.058 0.000 0.777 380 P CB 0.584 32.264 31.700 -0.033 0.000 0.794 381 E N -0.765 119.371 120.200 -0.106 0.000 2.601 381 E HA 0.200 4.547 4.350 -0.006 0.000 0.219 381 E C 0.179 176.572 176.600 -0.345 0.000 0.964 381 E CA 0.120 56.370 56.400 -0.250 0.000 1.050 381 E CB 0.985 30.329 29.700 -0.592 0.000 1.068 381 E HN 0.339 nan 8.360 nan 0.000 0.496 382 K N 0.427 120.473 120.400 -0.590 0.000 2.443 382 K HA 0.514 4.830 4.320 -0.006 0.000 0.252 382 K C -1.107 175.118 176.600 -0.624 0.000 0.933 382 K CA -0.470 55.527 56.287 -0.484 0.000 0.792 382 K CB 1.700 33.887 32.500 -0.523 0.000 1.185 382 K HN -0.218 nan 8.250 nan 0.000 0.425 383 F N 0.950 120.863 119.950 -0.062 0.000 2.556 383 F HA 0.405 4.928 4.527 -0.006 0.000 0.314 383 F C 0.242 176.019 175.800 -0.038 0.000 1.106 383 F CA -1.046 56.924 58.000 -0.050 0.000 0.911 383 F CB 1.735 40.694 39.000 -0.068 0.000 1.190 383 F HN 0.309 nan 8.300 nan 0.000 0.448 384 R N 2.558 123.139 120.500 0.135 0.000 2.458 384 R HA 0.114 4.451 4.340 -0.006 0.000 0.303 384 R C -0.462 175.887 176.300 0.082 0.000 1.013 384 R CA -0.071 56.080 56.100 0.085 0.000 1.026 384 R CB 0.320 30.665 30.300 0.075 0.000 0.948 384 R HN 0.470 nan 8.270 nan 0.000 0.417 385 Q N 2.389 122.208 119.800 0.033 0.000 2.288 385 Q HA 0.084 4.421 4.340 -0.006 0.000 0.254 385 Q C -0.097 175.858 176.000 -0.074 0.000 0.932 385 Q CA 0.006 55.795 55.803 -0.024 0.000 0.902 385 Q CB 1.691 30.407 28.738 -0.037 0.000 1.203 385 Q HN 0.676 nan 8.270 nan 0.000 0.415 386 T N 1.207 115.639 114.554 -0.204 0.000 2.926 386 T HA 0.080 4.427 4.350 -0.006 0.000 0.307 386 T C 0.960 175.538 174.700 -0.204 0.000 1.059 386 T CA 0.059 61.982 62.100 -0.295 0.000 1.122 386 T CB 0.410 68.751 68.868 -0.879 0.000 0.972 386 T HN 0.465 nan 8.240 nan 0.000 0.545 387 K N 2.298 122.621 120.400 -0.128 0.000 2.356 387 K HA 0.138 4.454 4.320 -0.006 0.000 0.195 387 K C 1.088 177.637 176.600 -0.085 0.000 1.037 387 K CA 0.133 56.371 56.287 -0.083 0.000 1.014 387 K CB 0.169 32.646 32.500 -0.038 0.000 0.815 387 K HN 0.698 nan 8.250 nan 0.000 0.507 388 N N 0.084 118.718 118.700 -0.111 0.000 2.563 388 N HA 0.186 4.922 4.740 -0.006 0.000 0.288 388 N C -0.477 174.967 175.510 -0.109 0.000 1.246 388 N CA -0.768 52.240 53.050 -0.071 0.000 0.946 388 N CB 0.938 39.419 38.487 -0.010 0.000 1.213 388 N HN -0.237 nan 8.380 nan 0.000 0.578 389 K N -0.208 120.165 120.400 -0.044 0.000 2.699 389 K HA 0.197 4.514 4.320 -0.006 0.000 0.210 389 K C -1.037 175.583 176.600 0.033 0.000 1.076 389 K CA -0.419 55.849 56.287 -0.030 0.000 1.109 389 K CB 0.123 32.616 32.500 -0.012 0.000 0.862 389 K HN 0.425 nan 8.250 nan 0.000 0.470 390 D N 1.473 121.923 120.400 0.083 0.000 2.399 390 D HA -0.002 4.634 4.640 -0.006 0.000 0.241 390 D C -0.195 176.233 176.300 0.212 0.000 1.133 390 D CA 0.493 54.595 54.000 0.169 0.000 0.890 390 D CB 1.291 42.242 40.800 0.253 0.000 1.201 390 D HN -0.046 nan 8.370 nan 0.000 0.432 391 S N 0.765 116.560 115.700 0.158 0.000 2.454 391 S HA 0.575 5.042 4.470 -0.006 0.000 0.306 391 S C -0.960 173.715 174.600 0.125 0.000 1.100 391 S CA -0.730 57.570 58.200 0.167 0.000 1.087 391 S CB 0.684 63.978 63.200 0.158 0.000 1.019 391 S HN 0.136 nan 8.310 nan 0.000 0.480 392 V N 5.648 125.634 119.914 0.119 0.000 2.487 392 V HA 0.514 4.630 4.120 -0.006 0.000 0.298 392 V C -0.485 175.626 176.094 0.028 0.000 1.028 392 V CA -0.877 61.442 62.300 0.032 0.000 0.860 392 V CB 1.367 33.166 31.823 -0.041 0.000 0.991 392 V HN 0.830 nan 8.190 nan 0.000 0.427 393 L N 6.752 127.937 121.223 -0.063 0.000 2.289 393 L HA 0.673 5.009 4.340 -0.006 0.000 0.285 393 L C -0.619 176.167 176.870 -0.140 0.000 1.049 393 L CA 0.350 55.089 54.840 -0.169 0.000 0.804 393 L CB 0.885 42.704 42.059 -0.400 0.000 1.195 393 L HN 0.569 nan 8.230 nan 0.000 0.428 394 I N 6.144 126.645 120.570 -0.116 0.000 2.410 394 I HA 0.347 4.514 4.170 -0.006 0.000 0.286 394 I C -0.785 175.280 176.117 -0.086 0.000 1.009 394 I CA -0.857 60.392 61.300 -0.085 0.000 1.111 394 I CB 1.961 39.925 38.000 -0.059 0.000 1.262 394 I HN 0.462 nan 8.210 nan 0.000 0.443 395 V N 5.689 125.558 119.914 -0.076 0.000 2.347 395 V HA 0.975 5.091 4.120 -0.006 0.000 0.280 395 V C 0.013 176.093 176.094 -0.023 0.000 1.021 395 V CA 0.130 62.395 62.300 -0.057 0.000 0.847 395 V CB 0.710 32.494 31.823 -0.065 0.000 0.990 395 V HN 1.026 nan 8.190 nan 0.000 0.444 396 G N 4.437 113.231 108.800 -0.011 0.000 3.400 396 G HA2 0.440 4.396 3.960 -0.006 0.000 0.679 396 G HA3 0.440 4.396 3.960 -0.006 0.000 0.679 396 G C -0.197 174.711 174.900 0.013 0.000 1.239 396 G CA -0.237 44.868 45.100 0.008 0.000 1.049 396 G HN 2.085 nan 8.290 nan 0.000 0.539 397 A N 1.572 124.408 122.820 0.027 0.000 2.713 397 A HA 0.789 5.106 4.320 -0.006 0.000 0.296 397 A C 1.357 178.976 177.584 0.058 0.000 1.255 397 A CA 1.083 53.140 52.037 0.032 0.000 0.955 397 A CB -0.121 18.894 19.000 0.025 0.000 1.149 397 A HN 2.032 nan 8.150 nan 0.000 0.538 398 G N -0.029 108.814 108.800 0.073 0.000 2.508 398 G HA2 0.420 4.376 3.960 -0.006 0.000 0.278 398 G HA3 0.420 4.376 3.960 -0.006 0.000 0.278 398 G C -1.286 173.688 174.900 0.124 0.000 1.389 398 G CA -0.983 44.180 45.100 0.105 0.000 1.050 398 G HN 0.089 nan 8.290 nan 0.000 0.522 399 P HA -0.152 nan 4.420 nan 0.000 0.216 399 P C 2.213 179.631 177.300 0.197 0.000 1.150 399 P CA 2.413 65.631 63.100 0.198 0.000 0.843 399 P CB 0.076 31.799 31.700 0.038 0.000 0.787 400 S N -1.569 114.207 115.700 0.126 0.000 2.371 400 S HA 0.022 4.489 4.470 -0.006 0.000 0.221 400 S C 2.342 176.969 174.600 0.045 0.000 1.036 400 S CA 1.040 59.292 58.200 0.086 0.000 0.965 400 S CB -1.830 61.403 63.200 0.055 0.000 0.845 400 S HN 0.175 nan 8.310 nan 0.000 0.475 401 G N 2.066 110.888 108.800 0.036 0.000 2.418 401 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.217 401 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.217 401 G C 1.775 176.676 174.900 0.001 0.000 1.158 401 G CA 1.279 46.383 45.100 0.007 0.000 0.771 401 G HN 0.760 nan 8.290 nan 0.000 0.545 402 S N 0.469 116.188 115.700 0.032 0.000 2.428 402 S HA -0.031 4.436 4.470 -0.006 0.000 0.230 402 S C 1.999 176.602 174.600 0.004 0.000 1.014 402 S CA 1.614 59.826 58.200 0.019 0.000 0.957 402 S CB 0.001 63.232 63.200 0.051 0.000 0.784 402 S HN 0.384 nan 8.310 nan 0.000 0.499 403 E N 2.238 122.461 120.200 0.038 0.000 2.112 403 E HA 0.187 4.534 4.350 -0.006 0.000 0.190 403 E C 2.040 178.599 176.600 -0.068 0.000 0.979 403 E CA 1.113 57.529 56.400 0.027 0.000 0.814 403 E CB -0.756 29.011 29.700 0.112 0.000 0.762 403 E HN 0.545 nan 8.360 nan 0.000 0.460 404 A N 1.021 123.795 122.820 -0.078 0.000 1.902 404 A HA -0.080 4.237 4.320 -0.006 0.000 0.217 404 A C 2.455 179.943 177.584 -0.160 0.000 1.181 404 A CA 2.121 54.073 52.037 -0.143 0.000 0.623 404 A CB -1.127 17.805 19.000 -0.112 0.000 0.818 404 A HN 0.389 nan 8.150 nan 0.000 0.443 405 A N -0.326 122.425 122.820 -0.115 0.000 1.865 405 A HA -0.205 4.112 4.320 -0.006 0.000 0.217 405 A C 2.272 179.765 177.584 -0.151 0.000 1.191 405 A CA 1.898 53.866 52.037 -0.116 0.000 0.623 405 A CB -0.591 18.360 19.000 -0.082 0.000 0.826 405 A HN 0.558 nan 8.150 nan 0.000 0.444 406 R N -0.474 119.935 120.500 -0.153 0.000 2.096 406 R HA -0.137 4.199 4.340 -0.006 0.000 0.240 406 R C 1.936 178.053 176.300 -0.305 0.000 1.139 406 R CA 2.108 58.091 56.100 -0.196 0.000 0.952 406 R CB -0.433 29.778 30.300 -0.149 0.000 0.854 406 R HN 0.330 nan 8.270 nan 0.000 0.436 407 V N 0.925 120.632 119.914 -0.345 0.000 2.453 407 V HA -0.189 3.928 4.120 -0.006 0.000 0.247 407 V C 2.239 178.071 176.094 -0.437 0.000 1.048 407 V CA 0.947 62.924 62.300 -0.537 0.000 1.049 407 V CB -0.386 31.104 31.823 -0.555 0.000 0.672 407 V HN 0.265 nan 8.190 nan 0.000 0.457 408 L N -0.687 120.359 121.223 -0.295 0.000 2.017 408 L HA -0.118 4.219 4.340 -0.006 0.000 0.208 408 L C 2.336 179.171 176.870 -0.058 0.000 1.073 408 L CA 2.032 56.760 54.840 -0.186 0.000 0.745 408 L CB -0.851 41.076 42.059 -0.221 0.000 0.894 408 L HN 0.265 nan 8.230 nan 0.000 0.432 409 M N -1.336 118.185 119.600 -0.132 0.000 2.159 409 M HA -0.186 4.290 4.480 -0.006 0.000 0.263 409 M C 1.993 178.190 176.300 -0.171 0.000 1.063 409 M CA 1.330 56.560 55.300 -0.116 0.000 1.110 409 M CB -0.340 32.180 32.600 -0.134 0.000 1.374 409 M HN 0.180 nan 8.290 nan 0.000 0.411 410 E N -0.043 119.964 120.200 -0.322 0.000 2.153 410 E HA -0.108 4.238 4.350 -0.006 0.000 0.194 410 E C 1.847 178.282 176.600 -0.276 0.000 0.988 410 E CA 1.172 57.315 56.400 -0.428 0.000 0.811 410 E CB -0.173 28.913 29.700 -1.023 0.000 0.746 410 E HN 0.421 nan 8.360 nan 0.000 0.466 411 S N -0.925 114.664 115.700 -0.186 0.000 2.593 411 S HA 0.179 4.646 4.470 -0.006 0.000 0.217 411 S C 1.322 175.887 174.600 -0.057 0.000 0.966 411 S CA 0.580 58.772 58.200 -0.013 0.000 0.914 411 S CB 0.702 63.995 63.200 0.155 0.000 0.776 411 S HN 0.453 nan 8.310 nan 0.000 0.523 412 G N 0.448 109.204 108.800 -0.072 0.000 2.141 412 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.231 412 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.231 412 G C -0.131 174.661 174.900 -0.180 0.000 0.984 412 G CA -0.419 44.599 45.100 -0.137 0.000 0.660 412 G HN 0.468 nan 8.290 nan 0.000 0.525 413 Y N 0.950 121.206 120.300 -0.074 0.000 2.300 413 Y HA 0.536 5.083 4.550 -0.005 0.000 0.328 413 Y C 1.423 177.294 175.900 -0.048 0.000 1.270 413 Y CA 0.380 58.450 58.100 -0.051 0.000 1.352 413 Y CB 0.846 39.275 38.460 -0.051 0.000 1.286 413 Y HN 0.039 nan 8.280 nan 0.000 0.536 414 T N 3.100 117.737 114.554 0.140 0.000 2.749 414 T HA 0.455 4.801 4.350 -0.006 0.000 0.295 414 T C -0.634 174.130 174.700 0.106 0.000 0.936 414 T CA -0.591 61.557 62.100 0.079 0.000 1.060 414 T CB 0.038 68.963 68.868 0.095 0.000 0.904 414 T HN 0.532 nan 8.240 nan 0.000 0.500 415 V N 2.222 122.144 119.914 0.013 0.000 2.735 415 V HA 0.560 4.677 4.120 -0.006 0.000 0.310 415 V C -0.986 175.062 176.094 -0.077 0.000 1.061 415 V CA -0.849 61.466 62.300 0.025 0.000 0.913 415 V CB 1.860 33.670 31.823 -0.022 0.000 1.005 415 V HN 0.919 nan 8.190 nan 0.000 0.428 416 H N 5.347 124.411 119.070 -0.010 0.000 2.638 416 H HA 0.493 5.046 4.556 -0.006 0.000 0.303 416 H C -0.909 174.374 175.328 -0.075 0.000 1.034 416 H CA -0.423 55.619 56.048 -0.010 0.000 1.225 416 H CB 2.007 31.792 29.762 0.038 0.000 1.394 416 H HN 0.688 nan 8.280 nan 0.000 0.477 417 L N 3.178 124.408 121.223 0.011 0.000 2.295 417 L HA 0.406 4.743 4.340 -0.006 0.000 0.285 417 L C -0.085 176.782 176.870 -0.004 0.000 1.035 417 L CA 0.054 54.885 54.840 -0.016 0.000 0.806 417 L CB 1.874 43.916 42.059 -0.028 0.000 1.214 417 L HN 0.501 nan 8.230 nan 0.000 0.426 418 T N 3.604 118.146 114.554 -0.021 0.000 2.916 418 T HA 0.546 4.893 4.350 -0.006 0.000 0.305 418 T C -1.873 172.824 174.700 -0.004 0.000 1.119 418 T CA -0.478 61.619 62.100 -0.006 0.000 1.008 418 T CB 1.071 69.930 68.868 -0.015 0.000 1.129 418 T HN 0.790 nan 8.240 nan 0.000 0.480 419 D N 0.266 120.673 120.400 0.011 0.000 2.609 419 D HA 0.287 4.924 4.640 -0.006 0.000 0.239 419 D C 1.143 177.457 176.300 0.024 0.000 1.229 419 D CA -0.208 53.802 54.000 0.017 0.000 0.808 419 D CB 2.371 43.185 40.800 0.023 0.000 1.448 419 D HN 0.610 nan 8.370 nan 0.000 0.433 420 T N -0.904 113.666 114.554 0.027 0.000 3.023 420 T HA 0.252 4.599 4.350 -0.006 0.000 0.266 420 T C 1.115 175.833 174.700 0.031 0.000 1.093 420 T CA 0.463 62.581 62.100 0.029 0.000 1.129 420 T CB -0.014 68.873 68.868 0.031 0.000 0.899 420 T HN 0.454 nan 8.240 nan 0.000 0.491 421 A N 1.547 124.386 122.820 0.032 0.000 2.466 421 A HA 0.230 4.546 4.320 -0.006 0.000 0.238 421 A C 1.285 178.887 177.584 0.030 0.000 1.074 421 A CA -0.293 51.764 52.037 0.034 0.000 0.774 421 A CB 0.196 19.219 19.000 0.039 0.000 1.015 421 A HN 0.492 nan 8.150 nan 0.000 0.498 422 E N 0.607 120.824 120.200 0.029 0.000 2.152 422 E HA -0.086 4.260 4.350 -0.006 0.000 0.192 422 E C 0.063 176.679 176.600 0.026 0.000 0.983 422 E CA 0.967 57.382 56.400 0.026 0.000 0.818 422 E CB 0.054 29.769 29.700 0.025 0.000 0.758 422 E HN 0.588 nan 8.360 nan 0.000 0.467 423 K N 0.609 121.027 120.400 0.030 0.000 2.267 423 K HA 0.388 4.705 4.320 -0.006 0.000 0.246 423 K C -0.358 176.263 176.600 0.035 0.000 0.954 423 K CA -0.679 55.627 56.287 0.031 0.000 0.824 423 K CB 2.242 34.763 32.500 0.034 0.000 1.167 423 K HN -0.115 nan 8.250 nan 0.000 0.431 424 I N 1.111 121.702 120.570 0.034 0.000 2.815 424 I HA -0.067 4.100 4.170 -0.006 0.000 0.291 424 I C 1.235 177.385 176.117 0.056 0.000 1.209 424 I CA 1.461 62.785 61.300 0.041 0.000 1.431 424 I CB 0.481 38.500 38.000 0.032 0.000 1.351 424 I HN 1.064 nan 8.210 nan 0.000 0.585 425 G N 3.012 111.852 108.800 0.066 0.000 2.485 425 G HA2 0.024 3.981 3.960 -0.006 0.000 0.181 425 G HA3 0.024 3.981 3.960 -0.006 0.000 0.181 425 G C 0.650 175.580 174.900 0.050 0.000 0.999 425 G CA -0.082 45.062 45.100 0.073 0.000 0.721 425 G HN 1.351 nan 8.290 nan 0.000 0.486 426 G N 1.174 110.013 108.800 0.066 0.000 2.634 426 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.309 426 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.309 426 G C 1.056 176.019 174.900 0.105 0.000 1.265 426 G CA 1.809 46.967 45.100 0.097 0.000 0.998 426 G HN 1.943 nan 8.290 nan 0.000 0.551 427 H N 0.669 119.773 119.070 0.056 0.000 2.491 427 H HA 0.100 4.654 4.556 -0.003 0.000 0.290 427 H C 2.623 178.002 175.328 0.086 0.000 1.050 427 H CA 1.675 57.768 56.048 0.075 0.000 1.309 427 H CB -0.227 29.588 29.762 0.088 0.000 1.392 427 H HN 0.521 nan 8.280 nan 0.000 0.554 428 L N 1.789 122.737 121.223 -0.460 0.000 2.265 428 L HA -0.114 4.223 4.340 -0.006 0.000 0.215 428 L C 1.633 178.445 176.870 -0.097 0.000 1.117 428 L CA 1.054 55.691 54.840 -0.338 0.000 0.782 428 L CB -0.660 41.235 42.059 -0.274 0.000 0.914 428 L HN 0.149 nan 8.230 nan 0.000 0.441 429 N N -0.712 117.965 118.700 -0.038 0.000 2.244 429 N HA -0.156 4.580 4.740 -0.006 0.000 0.183 429 N C 1.720 177.228 175.510 -0.003 0.000 1.016 429 N CA 1.097 54.146 53.050 -0.001 0.000 0.866 429 N CB -0.046 38.453 38.487 0.021 0.000 0.980 429 N HN 0.583 nan 8.380 nan 0.000 0.430 430 Q N 0.120 119.930 119.800 0.016 0.000 2.096 430 Q HA 0.043 4.380 4.340 -0.006 0.000 0.197 430 Q C 2.102 178.096 176.000 -0.009 0.000 0.964 430 Q CA 0.642 56.457 55.803 0.020 0.000 0.838 430 Q CB 0.137 28.916 28.738 0.068 0.000 0.906 430 Q HN 0.074 nan 8.270 nan 0.000 0.444 431 V N 1.149 121.066 119.914 0.005 0.000 2.287 431 V HA -0.277 3.840 4.120 -0.006 0.000 0.248 431 V C 2.147 178.129 176.094 -0.186 0.000 1.053 431 V CA 1.892 64.167 62.300 -0.043 0.000 1.027 431 V CB -0.815 31.020 31.823 0.021 0.000 0.646 431 V HN 0.393 nan 8.190 nan 0.000 0.447 432 A N -0.641 122.100 122.820 -0.132 0.000 2.225 432 A HA 0.119 4.436 4.320 -0.006 0.000 0.215 432 A C 2.051 179.529 177.584 -0.177 0.000 1.164 432 A CA 1.509 53.448 52.037 -0.163 0.000 0.710 432 A CB -0.414 18.549 19.000 -0.061 0.000 0.780 432 A HN 0.599 nan 8.150 nan 0.000 0.473 433 A N -1.217 121.517 122.820 -0.143 0.000 2.348 433 A HA 0.503 4.820 4.320 -0.006 0.000 0.224 433 A C 0.466 177.960 177.584 -0.149 0.000 1.227 433 A CA -0.272 51.691 52.037 -0.122 0.000 0.885 433 A CB -0.079 18.878 19.000 -0.073 0.000 0.933 433 A HN 0.300 nan 8.150 nan 0.000 0.506 434 L N 0.661 121.765 121.223 -0.200 0.000 2.483 434 L HA 0.255 4.592 4.340 -0.006 0.000 0.275 434 L C -2.313 174.401 176.870 -0.260 0.000 1.220 434 L CA -1.941 52.766 54.840 -0.221 0.000 0.833 434 L CB -0.262 41.636 42.059 -0.268 0.000 1.102 434 L HN 0.001 nan 8.230 nan 0.000 0.490 435 P HA 0.215 nan 4.420 nan 0.000 0.261 435 P C 0.631 177.745 177.300 -0.310 0.000 1.203 435 P CA 0.835 63.803 63.100 -0.220 0.000 0.767 435 P CB 0.419 32.019 31.700 -0.166 0.000 0.785 436 G N 2.913 111.524 108.800 -0.314 0.000 2.213 436 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.226 436 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.226 436 G C 0.472 175.078 174.900 -0.490 0.000 0.992 436 G CA -0.227 44.639 45.100 -0.390 0.000 0.632 436 G HN 0.490 nan 8.290 nan 0.000 0.511 437 L N 1.660 122.541 121.223 -0.569 0.000 2.791 437 L HA 0.346 4.682 4.340 -0.006 0.000 0.239 437 L C 2.449 179.011 176.870 -0.513 0.000 1.203 437 L CA 0.489 54.822 54.840 -0.844 0.000 1.002 437 L CB -0.028 41.319 42.059 -1.185 0.000 1.295 437 L HN 0.255 nan 8.230 nan 0.000 0.504 438 G N 0.148 108.755 108.800 -0.322 0.000 2.462 438 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.220 438 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.220 438 G C 1.301 176.062 174.900 -0.232 0.000 1.121 438 G CA 0.393 45.367 45.100 -0.210 0.000 0.758 438 G HN 0.452 nan 8.290 nan 0.000 0.559 439 E N -0.577 119.464 120.200 -0.265 0.000 2.481 439 E HA -0.030 4.317 4.350 -0.006 0.000 0.195 439 E C 1.710 178.064 176.600 -0.409 0.000 1.047 439 E CA -0.150 55.897 56.400 -0.589 0.000 0.867 439 E CB -0.029 29.437 29.700 -0.389 0.000 0.858 439 E HN 0.587 nan 8.360 nan 0.000 0.513 440 W N 1.114 122.180 121.300 -0.389 0.000 2.611 440 W HA -0.023 4.632 4.660 -0.007 0.000 0.251 440 W C 2.136 178.562 176.519 -0.155 0.000 1.265 440 W CA 0.193 57.393 57.345 -0.242 0.000 1.295 440 W CB -0.609 28.703 29.460 -0.247 0.000 1.129 440 W HN -0.027 nan 8.180 nan 0.000 0.630 441 S N -0.315 115.388 115.700 0.005 0.000 2.402 441 S HA -0.243 4.223 4.470 -0.006 0.000 0.233 441 S C 1.483 176.208 174.600 0.209 0.000 1.030 441 S CA 1.338 59.578 58.200 0.066 0.000 1.003 441 S CB -0.690 62.532 63.200 0.036 0.000 0.813 441 S HN 0.234 nan 8.310 nan 0.000 0.477 442 Y N 1.187 121.573 120.300 0.144 0.000 2.384 442 Y HA -0.130 4.416 4.550 -0.005 0.000 0.289 442 Y C 2.393 178.385 175.900 0.154 0.000 1.152 442 Y CA 0.385 58.565 58.100 0.133 0.000 1.258 442 Y CB -1.212 37.309 38.460 0.102 0.000 0.979 442 Y HN 0.467 nan 8.280 nan 0.000 0.549 443 H N 1.473 120.663 119.070 0.201 0.000 2.321 443 H HA -0.135 4.418 4.556 -0.005 0.000 0.300 443 H C 1.941 177.379 175.328 0.183 0.000 1.087 443 H CA 2.151 58.288 56.048 0.149 0.000 1.319 443 H CB 0.421 30.214 29.762 0.051 0.000 1.379 443 H HN 0.365 nan 8.280 nan 0.000 0.501 444 R N 0.257 120.940 120.500 0.305 0.000 2.173 444 R HA 0.038 4.374 4.340 -0.006 0.000 0.208 444 R C 1.633 178.027 176.300 0.156 0.000 1.035 444 R CA 1.051 57.278 56.100 0.213 0.000 1.004 444 R CB -0.323 30.077 30.300 0.167 0.000 0.917 444 R HN 0.142 nan 8.270 nan 0.000 0.462 445 D N 0.610 121.126 120.400 0.193 0.000 2.092 445 D HA -0.206 4.431 4.640 -0.006 0.000 0.193 445 D C 1.560 177.947 176.300 0.146 0.000 0.994 445 D CA 1.433 55.535 54.000 0.171 0.000 0.828 445 D CB -0.542 40.398 40.800 0.234 0.000 0.963 445 D HN 0.241 nan 8.370 nan 0.000 0.450 446 Y N 1.526 121.861 120.300 0.058 0.000 2.081 446 Y HA -0.216 4.330 4.550 -0.006 0.000 0.280 446 Y C 2.372 178.269 175.900 -0.005 0.000 1.163 446 Y CA 1.829 59.938 58.100 0.014 0.000 1.135 446 Y CB -0.172 38.280 38.460 -0.013 0.000 0.970 446 Y HN -0.175 nan 8.280 nan 0.000 0.498 447 R N 0.034 120.500 120.500 -0.057 0.000 2.148 447 R HA -0.128 4.208 4.340 -0.006 0.000 0.223 447 R C 2.387 178.610 176.300 -0.129 0.000 1.088 447 R CA 1.240 57.244 56.100 -0.161 0.000 0.985 447 R CB -0.215 30.076 30.300 -0.015 0.000 0.880 447 R HN 0.554 nan 8.270 nan 0.000 0.451 448 E N -0.356 119.812 120.200 -0.053 0.000 2.047 448 E HA -0.153 4.194 4.350 -0.006 0.000 0.191 448 E C 1.266 177.823 176.600 -0.073 0.000 0.987 448 E CA 1.598 57.975 56.400 -0.039 0.000 0.799 448 E CB 0.141 29.846 29.700 0.009 0.000 0.752 448 E HN 0.160 nan 8.360 nan 0.000 0.449 449 T N 1.107 115.610 114.554 -0.086 0.000 2.746 449 T HA -0.138 4.209 4.350 -0.006 0.000 0.267 449 T C 1.789 176.397 174.700 -0.153 0.000 1.039 449 T CA 1.131 63.176 62.100 -0.092 0.000 1.142 449 T CB -0.078 68.755 68.868 -0.059 0.000 0.866 449 T HN 0.159 nan 8.240 nan 0.000 0.444 450 Q N 0.259 119.893 119.800 -0.276 0.000 2.123 450 Q HA 0.137 4.473 4.340 -0.006 0.000 0.199 450 Q C 2.440 178.324 176.000 -0.194 0.000 0.966 450 Q CA 0.913 56.542 55.803 -0.291 0.000 0.845 450 Q CB -0.400 28.040 28.738 -0.496 0.000 0.907 450 Q HN 0.530 nan 8.270 nan 0.000 0.439 451 I N 0.481 120.950 120.570 -0.170 0.000 2.202 451 I HA -0.252 3.915 4.170 -0.006 0.000 0.242 451 I C 2.139 178.199 176.117 -0.095 0.000 1.091 451 I CA 1.250 62.476 61.300 -0.124 0.000 1.368 451 I CB -0.399 37.541 38.000 -0.099 0.000 1.058 451 I HN 0.144 nan 8.210 nan 0.000 0.410 452 T N 0.496 115.002 114.554 -0.080 0.000 2.699 452 T HA -0.280 4.067 4.350 -0.006 0.000 0.268 452 T C 1.956 176.620 174.700 -0.060 0.000 1.036 452 T CA 1.534 63.599 62.100 -0.059 0.000 1.147 452 T CB -0.204 68.638 68.868 -0.044 0.000 0.862 452 T HN 0.286 nan 8.240 nan 0.000 0.446 453 K N 0.162 120.517 120.400 -0.074 0.000 2.057 453 K HA -0.020 4.297 4.320 -0.006 0.000 0.206 453 K C 2.013 178.570 176.600 -0.072 0.000 1.050 453 K CA 0.834 57.081 56.287 -0.067 0.000 0.935 453 K CB -0.126 32.329 32.500 -0.075 0.000 0.715 453 K HN 0.162 nan 8.250 nan 0.000 0.439 454 L N 1.383 122.551 121.223 -0.091 0.000 2.217 454 L HA -0.069 4.268 4.340 -0.006 0.000 0.211 454 L C 2.100 178.922 176.870 -0.081 0.000 1.107 454 L CA 1.179 55.963 54.840 -0.094 0.000 0.783 454 L CB -0.833 41.153 42.059 -0.120 0.000 0.919 454 L HN 0.231 nan 8.230 nan 0.000 0.442 455 L N -0.641 120.536 121.223 -0.076 0.000 2.127 455 L HA -0.256 4.081 4.340 -0.006 0.000 0.211 455 L C 2.310 179.145 176.870 -0.058 0.000 1.089 455 L CA 1.234 56.032 54.840 -0.070 0.000 0.757 455 L CB -0.333 41.688 42.059 -0.064 0.000 0.899 455 L HN 0.267 nan 8.230 nan 0.000 0.434 456 K N -0.412 119.958 120.400 -0.051 0.000 2.365 456 K HA -0.132 4.185 4.320 -0.006 0.000 0.199 456 K C 1.974 178.549 176.600 -0.042 0.000 1.045 456 K CA 0.632 56.894 56.287 -0.041 0.000 0.962 456 K CB 0.040 32.519 32.500 -0.035 0.000 0.759 456 K HN 0.196 nan 8.250 nan 0.000 0.469 457 K N 0.742 121.112 120.400 -0.049 0.000 2.296 457 K HA -0.013 4.303 4.320 -0.006 0.000 0.200 457 K C 0.163 176.735 176.600 -0.048 0.000 1.048 457 K CA 0.517 56.775 56.287 -0.048 0.000 0.966 457 K CB 0.150 32.616 32.500 -0.057 0.000 0.754 457 K HN 0.124 nan 8.250 nan 0.000 0.466 458 N N 0.080 118.749 118.700 -0.052 0.000 2.500 458 N HA 0.037 4.774 4.740 -0.006 0.000 0.291 458 N C 0.209 175.688 175.510 -0.051 0.000 1.092 458 N CA -0.197 52.824 53.050 -0.049 0.000 0.890 458 N CB 1.105 39.560 38.487 -0.053 0.000 1.466 458 N HN -0.080 nan 8.380 nan 0.000 0.507 459 K N 2.061 122.437 120.400 -0.040 0.000 2.283 459 K HA -0.067 4.249 4.320 -0.006 0.000 0.202 459 K C 0.705 177.280 176.600 -0.042 0.000 1.048 459 K CA 1.199 57.464 56.287 -0.036 0.000 0.948 459 K CB 0.187 32.673 32.500 -0.024 0.000 0.742 459 K HN 0.536 nan 8.250 nan 0.000 0.458 460 E N 1.140 121.315 120.200 -0.042 0.000 2.318 460 E HA 0.076 4.423 4.350 -0.006 0.000 0.193 460 E C -0.043 176.469 176.600 -0.146 0.000 0.998 460 E CA -0.128 56.250 56.400 -0.037 0.000 0.859 460 E CB 0.445 30.153 29.700 0.013 0.000 0.812 460 E HN 0.161 nan 8.360 nan 0.000 0.492 461 S N 0.840 116.441 115.700 -0.164 0.000 2.584 461 S HA 0.136 4.603 4.470 -0.006 0.000 0.270 461 S C -0.068 174.361 174.600 -0.286 0.000 1.346 461 S CA -0.043 57.997 58.200 -0.267 0.000 1.018 461 S CB 0.861 63.972 63.200 -0.149 0.000 0.899 461 S HN 0.140 nan 8.310 nan 0.000 0.542 462 Q N 0.684 120.289 119.800 -0.326 0.000 2.378 462 Q HA 0.485 4.822 4.340 -0.006 0.000 0.262 462 Q C -2.240 173.702 176.000 -0.096 0.000 0.978 462 Q CA -0.631 55.051 55.803 -0.201 0.000 0.918 462 Q CB 1.188 29.790 28.738 -0.227 0.000 1.415 462 Q HN 0.509 nan 8.270 nan 0.000 0.409 463 L N 2.956 124.154 121.223 -0.042 0.000 2.305 463 L HA 0.899 5.236 4.340 -0.006 0.000 0.284 463 L C -1.563 175.317 176.870 0.017 0.000 1.013 463 L CA -0.051 54.781 54.840 -0.014 0.000 0.819 463 L CB 1.630 43.675 42.059 -0.023 0.000 1.227 463 L HN 0.648 nan 8.230 nan 0.000 0.417 464 A N 6.930 129.771 122.820 0.035 0.000 2.409 464 A HA 0.718 5.035 4.320 -0.006 0.000 0.300 464 A C -1.146 176.460 177.584 0.037 0.000 1.273 464 A CA -0.439 51.627 52.037 0.049 0.000 0.774 464 A CB 0.206 19.259 19.000 0.088 0.000 1.144 464 A HN 0.697 nan 8.150 nan 0.000 0.472 465 L N 1.055 122.296 121.223 0.029 0.000 2.313 465 L HA 0.773 5.110 4.340 -0.006 0.000 0.268 465 L C 1.353 178.240 176.870 0.028 0.000 1.010 465 L CA -0.198 54.658 54.840 0.027 0.000 0.814 465 L CB 1.658 43.730 42.059 0.022 0.000 1.304 465 L HN 1.096 nan 8.230 nan 0.000 0.441 466 G N 0.151 108.967 108.800 0.028 0.000 2.153 466 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.252 466 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.252 466 G C 0.169 175.086 174.900 0.030 0.000 0.994 466 G CA -0.260 44.857 45.100 0.028 0.000 0.698 466 G HN 0.463 nan 8.290 nan 0.000 0.521 467 Q N -0.130 119.690 119.800 0.033 0.000 2.249 467 Q HA 0.382 4.719 4.340 -0.006 0.000 0.226 467 Q C 0.726 176.746 176.000 0.034 0.000 0.983 467 Q CA -0.511 55.313 55.803 0.037 0.000 0.930 467 Q CB 0.662 29.426 28.738 0.044 0.000 1.193 467 Q HN 0.428 nan 8.270 nan 0.000 0.508 468 K N 1.647 122.068 120.400 0.035 0.000 2.355 468 K HA 0.134 4.451 4.320 -0.006 0.000 0.270 468 K C -2.201 174.418 176.600 0.033 0.000 1.003 468 K CA -1.267 55.040 56.287 0.033 0.000 0.957 468 K CB -0.043 32.477 32.500 0.033 0.000 0.939 468 K HN 0.225 nan 8.250 nan 0.000 0.482 469 P HA -0.042 nan 4.420 nan 0.000 0.265 469 P C -0.127 177.190 177.300 0.028 0.000 1.193 469 P CA 0.260 63.377 63.100 0.029 0.000 0.765 469 P CB 0.365 32.083 31.700 0.030 0.000 0.823 470 M N 1.740 121.353 119.600 0.021 0.000 2.248 470 M HA 0.139 4.616 4.480 -0.006 0.000 0.337 470 M C 0.700 177.013 176.300 0.022 0.000 1.121 470 M CA 1.110 56.420 55.300 0.017 0.000 1.155 470 M CB -0.149 32.446 32.600 -0.009 0.000 1.514 470 M HN 0.298 nan 8.290 nan 0.000 0.452 471 T N 0.912 115.481 114.554 0.024 0.000 2.916 471 T HA 0.579 4.926 4.350 -0.006 0.000 0.292 471 T C 0.981 175.693 174.700 0.020 0.000 1.055 471 T CA -0.121 61.993 62.100 0.025 0.000 1.009 471 T CB 1.833 70.717 68.868 0.027 0.000 1.118 471 T HN 0.690 nan 8.240 nan 0.000 0.497 472 A N 1.347 124.180 122.820 0.021 0.000 1.940 472 A HA -0.109 4.208 4.320 -0.006 0.000 0.219 472 A C 1.833 179.428 177.584 0.018 0.000 1.176 472 A CA 1.971 54.019 52.037 0.017 0.000 0.631 472 A CB -0.562 18.452 19.000 0.023 0.000 0.814 472 A HN 0.834 nan 8.150 nan 0.000 0.446 473 D N 0.193 120.607 120.400 0.023 0.000 2.117 473 D HA -0.120 4.517 4.640 -0.006 0.000 0.198 473 D C 1.358 177.676 176.300 0.030 0.000 0.982 473 D CA 1.335 55.350 54.000 0.024 0.000 0.828 473 D CB -0.426 40.387 40.800 0.021 0.000 0.967 473 D HN 0.398 nan 8.370 nan 0.000 0.464 474 D N 0.393 120.816 120.400 0.038 0.000 2.104 474 D HA -0.115 4.522 4.640 -0.006 0.000 0.194 474 D C 2.324 178.678 176.300 0.090 0.000 0.994 474 D CA 0.555 54.596 54.000 0.068 0.000 0.830 474 D CB -0.295 40.548 40.800 0.070 0.000 0.959 474 D HN 0.084 nan 8.370 nan 0.000 0.452 475 V N 1.049 120.980 119.914 0.029 0.000 2.295 475 V HA -0.203 3.914 4.120 -0.006 0.000 0.246 475 V C 2.482 178.570 176.094 -0.009 0.000 1.049 475 V CA 0.957 63.246 62.300 -0.019 0.000 1.024 475 V CB -0.339 31.434 31.823 -0.084 0.000 0.648 475 V HN 0.146 nan 8.190 nan 0.000 0.447 476 L N -0.377 120.839 121.223 -0.011 0.000 2.127 476 L HA -0.169 4.167 4.340 -0.006 0.000 0.211 476 L C 2.275 179.152 176.870 0.013 0.000 1.089 476 L CA 1.874 56.710 54.840 -0.007 0.000 0.757 476 L CB -0.952 41.122 42.059 0.025 0.000 0.899 476 L HN 0.434 nan 8.230 nan 0.000 0.434 477 Q N -3.392 116.426 119.800 0.029 0.000 2.282 477 Q HA -0.043 4.294 4.340 -0.006 0.000 0.206 477 Q C 1.581 177.582 176.000 0.002 0.000 0.878 477 Q CA -0.068 55.742 55.803 0.012 0.000 0.944 477 Q CB 0.222 28.961 28.738 0.002 0.000 1.100 477 Q HN 0.393 nan 8.270 nan 0.000 0.509 478 Y N 0.370 120.624 120.300 -0.078 0.000 2.181 478 Y HA -0.150 4.397 4.550 -0.005 0.000 0.288 478 Y C 1.587 177.412 175.900 -0.125 0.000 1.146 478 Y CA 2.134 60.171 58.100 -0.105 0.000 1.164 478 Y CB 0.155 38.539 38.460 -0.126 0.000 0.982 478 Y HN 0.206 nan 8.280 nan 0.000 0.515 479 G N -1.035 107.786 108.800 0.034 0.000 2.163 479 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.213 479 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.213 479 G C 0.122 175.035 174.900 0.021 0.000 0.991 479 G CA -0.077 45.008 45.100 -0.025 0.000 0.653 479 G HN 0.743 nan 8.290 nan 0.000 0.518 480 A N 0.112 122.982 122.820 0.084 0.000 2.340 480 A HA 0.620 4.937 4.320 -0.006 0.000 0.268 480 A C 1.146 178.730 177.584 0.001 0.000 1.100 480 A CA 0.553 52.614 52.037 0.041 0.000 0.803 480 A CB 0.440 19.441 19.000 0.002 0.000 1.043 480 A HN 0.167 nan 8.150 nan 0.000 0.488 481 D N 0.601 121.012 120.400 0.018 0.000 2.162 481 D HA 0.004 4.640 4.640 -0.006 0.000 0.203 481 D C 0.159 176.446 176.300 -0.022 0.000 0.967 481 D CA 1.360 55.368 54.000 0.014 0.000 0.840 481 D CB 0.259 41.090 40.800 0.052 0.000 0.972 481 D HN 0.511 nan 8.370 nan 0.000 0.482 482 K N 0.247 120.631 120.400 -0.027 0.000 2.426 482 K HA 0.536 4.853 4.320 -0.006 0.000 0.251 482 K C -1.188 175.344 176.600 -0.114 0.000 0.941 482 K CA -0.605 55.642 56.287 -0.068 0.000 0.808 482 K CB 3.563 36.101 32.500 0.063 0.000 1.265 482 K HN -0.267 nan 8.250 nan 0.000 0.432 483 V N 3.393 123.174 119.914 -0.221 0.000 2.656 483 V HA 0.515 4.631 4.120 -0.006 0.000 0.307 483 V C -0.687 175.321 176.094 -0.144 0.000 1.051 483 V CA -0.825 61.352 62.300 -0.206 0.000 0.893 483 V CB 1.798 33.447 31.823 -0.291 0.000 0.999 483 V HN 0.638 nan 8.190 nan 0.000 0.426 484 I N 5.088 125.621 120.570 -0.062 0.000 2.410 484 I HA 0.417 4.584 4.170 -0.006 0.000 0.286 484 I C -0.805 175.302 176.117 -0.016 0.000 1.009 484 I CA -0.531 60.774 61.300 0.008 0.000 1.111 484 I CB 1.753 39.766 38.000 0.020 0.000 1.262 484 I HN 0.357 nan 8.210 nan 0.000 0.443 485 I N 5.822 126.398 120.570 0.010 0.000 2.337 485 I HA 0.312 4.479 4.170 -0.006 0.000 0.291 485 I C 0.756 176.854 176.117 -0.031 0.000 1.046 485 I CA -0.035 61.274 61.300 0.014 0.000 1.324 485 I CB 1.010 39.077 38.000 0.112 0.000 1.409 485 I HN 0.642 nan 8.210 nan 0.000 0.494 486 A N 4.173 126.980 122.820 -0.022 0.000 3.129 486 A HA 0.328 4.645 4.320 -0.006 0.000 0.282 486 A C 0.888 178.466 177.584 -0.009 0.000 0.948 486 A CA -0.335 51.688 52.037 -0.024 0.000 1.027 486 A CB -0.357 18.635 19.000 -0.014 0.000 1.123 486 A HN 0.710 nan 8.150 nan 0.000 0.485 487 T N -2.606 111.942 114.554 -0.011 0.000 3.144 487 T HA 0.465 4.812 4.350 -0.006 0.000 0.249 487 T C 1.174 175.867 174.700 -0.012 0.000 1.089 487 T CA 0.750 62.851 62.100 0.002 0.000 0.989 487 T CB -0.286 68.594 68.868 0.020 0.000 0.992 487 T HN 2.040 nan 8.240 nan 0.000 0.540 488 G N 0.955 109.734 108.800 -0.035 0.000 2.693 488 G HA2 0.307 4.263 3.960 -0.006 0.000 0.226 488 G HA3 0.307 4.263 3.960 -0.006 0.000 0.226 488 G C -0.286 174.536 174.900 -0.129 0.000 1.354 488 G CA -0.434 44.623 45.100 -0.071 0.000 0.873 488 G HN 1.313 nan 8.290 nan 0.000 0.562 489 A N -0.602 122.091 122.820 -0.211 0.000 2.532 489 A HA 0.998 5.315 4.320 -0.006 0.000 0.290 489 A C -0.134 177.226 177.584 -0.375 0.000 1.143 489 A CA -0.407 51.438 52.037 -0.320 0.000 0.728 489 A CB 1.752 20.520 19.000 -0.386 0.000 1.317 489 A HN 1.093 nan 8.150 nan 0.000 0.414 490 R N -0.868 119.278 120.500 -0.589 0.000 2.837 490 R HA 0.365 4.702 4.340 -0.006 0.000 0.271 490 R C -1.688 174.247 176.300 -0.609 0.000 0.993 490 R CA -0.436 55.393 56.100 -0.452 0.000 0.931 490 R CB 0.765 30.919 30.300 -0.243 0.000 1.206 490 R HN 0.767 nan 8.270 nan 0.000 0.474 491 W N 1.245 122.443 121.300 -0.170 0.000 2.190 491 W HA 0.179 4.834 4.660 -0.009 0.000 0.330 491 W C 0.727 177.295 176.519 0.082 0.000 1.299 491 W CA 0.143 57.450 57.345 -0.062 0.000 1.215 491 W CB 0.289 29.726 29.460 -0.039 0.000 1.147 491 W HN 0.243 nan 8.180 nan 0.000 0.563 492 N N 0.890 119.785 118.700 0.326 0.000 2.479 492 N HA 0.023 4.759 4.740 -0.006 0.000 0.257 492 N C 1.008 176.661 175.510 0.238 0.000 1.232 492 N CA 0.476 53.721 53.050 0.326 0.000 0.920 492 N CB 0.898 39.526 38.487 0.235 0.000 1.105 492 N HN 0.481 nan 8.380 nan 0.000 0.444 493 T N -3.481 111.171 114.554 0.164 0.000 3.023 493 T HA 0.050 4.396 4.350 -0.006 0.000 0.253 493 T C 0.322 175.065 174.700 0.072 0.000 1.038 493 T CA -0.121 62.047 62.100 0.113 0.000 0.962 493 T CB 0.051 68.976 68.868 0.096 0.000 1.018 493 T HN 0.499 nan 8.240 nan 0.000 0.521 494 D N 0.203 120.643 120.400 0.066 0.000 2.513 494 D HA 0.305 4.942 4.640 -0.006 0.000 0.222 494 D C 1.502 177.839 176.300 0.061 0.000 1.210 494 D CA 0.085 54.114 54.000 0.049 0.000 0.825 494 D CB -0.300 40.518 40.800 0.030 0.000 1.037 494 D HN 0.439 nan 8.370 nan 0.000 0.506 495 G N 0.235 109.083 108.800 0.080 0.000 2.179 495 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.260 495 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.260 495 G C 0.455 175.441 174.900 0.143 0.000 0.977 495 G CA 0.333 45.491 45.100 0.096 0.000 0.641 495 G HN 0.432 nan 8.290 nan 0.000 0.533 496 T N 1.246 115.874 114.554 0.123 0.000 2.934 496 T HA 0.430 4.777 4.350 -0.006 0.000 0.306 496 T C 0.415 175.205 174.700 0.150 0.000 1.042 496 T CA 1.018 63.193 62.100 0.126 0.000 1.145 496 T CB 0.640 69.563 68.868 0.092 0.000 0.982 496 T HN 1.143 nan 8.240 nan 0.000 0.544 497 N N -0.308 118.473 118.700 0.136 0.000 2.591 497 N HA 0.277 5.014 4.740 -0.006 0.000 0.263 497 N C 0.931 176.443 175.510 0.003 0.000 1.308 497 N CA -0.933 52.172 53.050 0.093 0.000 0.837 497 N CB 0.290 38.860 38.487 0.139 0.000 1.548 497 N HN 0.536 nan 8.380 nan 0.000 0.493 498 C N -0.738 118.542 119.300 -0.033 0.000 2.419 498 C HA 0.128 4.585 4.460 -0.006 0.000 0.283 498 C C 1.828 176.619 174.990 -0.332 0.000 1.373 498 C CA 0.099 59.092 59.018 -0.042 0.000 1.781 498 C CB -1.742 26.002 27.740 0.006 0.000 1.886 498 C HN 0.694 nan 8.230 nan 0.000 0.520 499 L N 2.203 123.196 121.223 -0.384 0.000 2.068 499 L HA 0.001 4.337 4.340 -0.006 0.000 0.204 499 L C 3.040 179.655 176.870 -0.424 0.000 1.076 499 L CA 2.471 57.060 54.840 -0.417 0.000 0.753 499 L CB -0.783 40.944 42.059 -0.553 0.000 0.910 499 L HN 0.588 nan 8.230 nan 0.000 0.439 500 T N -6.548 107.808 114.554 -0.329 0.000 3.015 500 T HA 0.039 4.386 4.350 -0.006 0.000 0.250 500 T C 0.719 175.298 174.700 -0.202 0.000 1.057 500 T CA 0.222 62.204 62.100 -0.196 0.000 1.066 500 T CB -0.030 68.841 68.868 0.005 0.000 0.959 500 T HN 0.279 nan 8.240 nan 0.000 0.488 501 H N 0.736 119.819 119.070 0.021 0.000 3.179 501 H HA -0.092 4.458 4.556 -0.009 0.000 0.250 501 H C -0.842 174.506 175.328 0.034 0.000 1.142 501 H CA 1.210 57.272 56.048 0.022 0.000 1.165 501 H CB -1.948 27.821 29.762 0.013 0.000 1.253 501 H HN 0.491 nan 8.280 nan 0.000 0.325 502 D N -0.256 120.212 120.400 0.113 0.000 2.477 502 D HA 0.387 5.024 4.640 -0.006 0.000 0.234 502 D C -2.233 174.123 176.300 0.093 0.000 1.048 502 D CA -1.723 52.333 54.000 0.093 0.000 0.959 502 D CB 1.767 42.612 40.800 0.075 0.000 1.408 502 D HN -0.093 nan 8.370 nan 0.000 0.496 503 P HA 0.194 nan 4.420 nan 0.000 0.270 503 P C -0.322 177.024 177.300 0.076 0.000 1.223 503 P CA -0.031 63.111 63.100 0.070 0.000 0.785 503 P CB 0.645 32.373 31.700 0.048 0.000 0.923 504 I N 3.245 123.857 120.570 0.071 0.000 2.331 504 I HA 0.233 4.399 4.170 -0.006 0.000 0.292 504 I C -2.032 174.110 176.117 0.043 0.000 0.998 504 I CA -2.609 58.723 61.300 0.053 0.000 1.267 504 I CB 1.137 39.145 38.000 0.013 0.000 1.386 504 I HN 0.138 nan 8.210 nan 0.000 0.476 505 P HA 0.033 nan 4.420 nan 0.000 0.260 505 P C 0.787 178.125 177.300 0.062 0.000 1.185 505 P CA 0.738 63.868 63.100 0.050 0.000 0.763 505 P CB 0.462 32.192 31.700 0.049 0.000 0.776 506 G N 2.417 111.256 108.800 0.064 0.000 2.195 506 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.246 506 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.246 506 G C 0.357 175.300 174.900 0.071 0.000 0.984 506 G CA -0.087 45.061 45.100 0.079 0.000 0.633 506 G HN 0.840 nan 8.290 nan 0.000 0.525 507 A N 0.424 123.275 122.820 0.052 0.000 2.354 507 A HA 0.582 4.899 4.320 -0.006 0.000 0.281 507 A C -0.047 177.562 177.584 0.042 0.000 1.174 507 A CA 0.709 52.769 52.037 0.039 0.000 0.828 507 A CB 0.576 19.592 19.000 0.028 0.000 1.099 507 A HN 0.640 nan 8.150 nan 0.000 0.516 508 D N 2.084 122.509 120.400 0.042 0.000 2.333 508 D HA 0.339 4.975 4.640 -0.006 0.000 0.225 508 D C 0.348 176.672 176.300 0.040 0.000 1.345 508 D CA 0.243 54.268 54.000 0.041 0.000 0.971 508 D CB 0.991 41.817 40.800 0.043 0.000 1.451 508 D HN 0.429 nan 8.370 nan 0.000 0.561 509 A N 2.331 125.174 122.820 0.039 0.000 2.255 509 A HA 0.017 4.333 4.320 -0.006 0.000 0.206 509 A C 1.745 179.350 177.584 0.035 0.000 1.193 509 A CA 1.164 53.221 52.037 0.034 0.000 0.794 509 A CB -0.292 18.734 19.000 0.042 0.000 0.794 509 A HN 0.463 nan 8.150 nan 0.000 0.481 510 S N -0.808 114.914 115.700 0.037 0.000 2.528 510 S HA 0.240 4.707 4.470 -0.006 0.000 0.219 510 S C 0.595 175.216 174.600 0.035 0.000 0.985 510 S CA -0.315 57.905 58.200 0.035 0.000 0.914 510 S CB -0.485 62.735 63.200 0.033 0.000 0.776 510 S HN 0.396 nan 8.310 nan 0.000 0.526 511 L N 2.109 123.356 121.223 0.040 0.000 2.452 511 L HA 0.295 4.632 4.340 -0.006 0.000 0.267 511 L C -1.211 175.688 176.870 0.048 0.000 1.188 511 L CA -1.892 52.976 54.840 0.046 0.000 0.821 511 L CB 0.425 42.520 42.059 0.061 0.000 1.102 511 L HN 0.033 nan 8.230 nan 0.000 0.470 512 P HA -0.095 nan 4.420 nan 0.000 0.229 512 P C 0.171 177.507 177.300 0.061 0.000 1.160 512 P CA 0.804 63.931 63.100 0.045 0.000 0.777 512 P CB 0.069 31.792 31.700 0.038 0.000 0.814 513 D N -1.746 118.709 120.400 0.092 0.000 2.402 513 D HA 0.046 4.683 4.640 -0.006 0.000 0.216 513 D C 0.226 176.598 176.300 0.120 0.000 1.128 513 D CA -0.079 54.009 54.000 0.146 0.000 0.833 513 D CB -0.156 40.787 40.800 0.238 0.000 0.971 513 D HN 0.161 nan 8.370 nan 0.000 0.503 514 Q N 0.330 120.161 119.800 0.052 0.000 2.337 514 Q HA 0.525 4.861 4.340 -0.006 0.000 0.270 514 Q C -0.960 175.027 176.000 -0.022 0.000 1.043 514 Q CA -0.837 54.958 55.803 -0.014 0.000 0.794 514 Q CB 2.900 31.638 28.738 0.001 0.000 1.281 514 Q HN 0.049 nan 8.270 nan 0.000 0.446 515 L N 1.470 122.658 121.223 -0.058 0.000 2.354 515 L HA 0.610 4.946 4.340 -0.006 0.000 0.264 515 L C 0.433 177.268 176.870 -0.059 0.000 1.008 515 L CA -0.633 54.175 54.840 -0.053 0.000 0.819 515 L CB 1.980 43.991 42.059 -0.080 0.000 1.339 515 L HN 0.789 nan 8.230 nan 0.000 0.420 516 T N -2.319 112.214 114.554 -0.036 0.000 2.923 516 T HA 0.453 4.800 4.350 -0.006 0.000 0.281 516 T C -2.124 172.506 174.700 -0.118 0.000 0.995 516 T CA -1.798 60.279 62.100 -0.039 0.000 0.985 516 T CB 1.768 70.672 68.868 0.060 0.000 1.114 516 T HN 0.274 nan 8.240 nan 0.000 0.548 517 P HA -0.045 nan 4.420 nan 0.000 0.218 517 P C 1.125 178.343 177.300 -0.137 0.000 1.148 517 P CA 1.055 63.962 63.100 -0.322 0.000 0.822 517 P CB 0.050 31.296 31.700 -0.755 0.000 0.784 518 E N -0.672 119.510 120.200 -0.029 0.000 2.072 518 E HA -0.164 4.182 4.350 -0.006 0.000 0.191 518 E C 2.154 178.756 176.600 0.003 0.000 0.985 518 E CA 1.069 57.486 56.400 0.029 0.000 0.801 518 E CB -0.604 29.149 29.700 0.088 0.000 0.750 518 E HN 0.367 nan 8.360 nan 0.000 0.452 519 Q N 0.003 119.799 119.800 -0.007 0.000 2.119 519 Q HA -0.098 4.239 4.340 -0.006 0.000 0.201 519 Q C 2.246 178.225 176.000 -0.034 0.000 0.972 519 Q CA 1.190 56.986 55.803 -0.011 0.000 0.847 519 Q CB 0.036 28.769 28.738 -0.009 0.000 0.903 519 Q HN 0.156 nan 8.270 nan 0.000 0.433 520 V N 0.773 120.648 119.914 -0.066 0.000 2.343 520 V HA -0.274 3.843 4.120 -0.006 0.000 0.247 520 V C 2.125 178.179 176.094 -0.067 0.000 1.051 520 V CA 1.742 63.991 62.300 -0.085 0.000 1.036 520 V CB -0.397 31.347 31.823 -0.131 0.000 0.654 520 V HN 0.418 nan 8.190 nan 0.000 0.451 521 M N -0.594 118.970 119.600 -0.059 0.000 2.254 521 M HA -0.122 4.355 4.480 -0.006 0.000 0.265 521 M C 1.835 178.122 176.300 -0.022 0.000 1.066 521 M CA 1.370 56.644 55.300 -0.043 0.000 1.123 521 M CB -0.448 32.132 32.600 -0.033 0.000 1.388 521 M HN 0.298 nan 8.290 nan 0.000 0.425 522 D N 0.184 120.577 120.400 -0.011 0.000 2.144 522 D HA -0.040 4.597 4.640 -0.006 0.000 0.200 522 D C 1.523 177.820 176.300 -0.005 0.000 0.978 522 D CA 1.565 55.565 54.000 -0.001 0.000 0.833 522 D CB -0.239 40.566 40.800 0.008 0.000 0.961 522 D HN 0.501 nan 8.370 nan 0.000 0.470 523 G N 0.506 109.299 108.800 -0.012 0.000 2.153 523 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.252 523 G HA3 -0.382 3.574 3.960 -0.006 0.000 0.252 523 G C 1.125 176.025 174.900 -0.000 0.000 0.994 523 G CA 0.855 45.949 45.100 -0.010 0.000 0.698 523 G HN 0.355 nan 8.290 nan 0.000 0.521 524 K N -0.290 120.112 120.400 0.002 0.000 2.099 524 K HA 0.086 4.402 4.320 -0.006 0.000 0.203 524 K C 1.467 178.073 176.600 0.009 0.000 1.047 524 K CA 0.662 56.954 56.287 0.008 0.000 0.963 524 K CB 0.147 32.654 32.500 0.010 0.000 0.759 524 K HN 0.336 nan 8.250 nan 0.000 0.451 525 K N 2.330 122.734 120.400 0.006 0.000 2.326 525 K HA 0.017 4.333 4.320 -0.006 0.000 0.275 525 K C -0.546 176.060 176.600 0.010 0.000 1.018 525 K CA 0.045 56.337 56.287 0.008 0.000 0.962 525 K CB 0.708 33.210 32.500 0.004 0.000 0.953 525 K HN -0.198 nan 8.250 nan 0.000 0.475 526 K N 3.471 123.883 120.400 0.019 0.000 2.298 526 K HA 0.223 4.540 4.320 -0.006 0.000 0.280 526 K C -0.677 175.945 176.600 0.036 0.000 1.032 526 K CA -0.066 56.241 56.287 0.032 0.000 0.958 526 K CB 0.516 33.036 32.500 0.034 0.000 0.978 526 K HN 0.441 nan 8.250 nan 0.000 0.472 527 I N 2.766 123.373 120.570 0.061 0.000 2.433 527 I HA 0.305 4.471 4.170 -0.006 0.000 0.292 527 I C 0.789 177.016 176.117 0.183 0.000 1.001 527 I CA -0.855 60.482 61.300 0.061 0.000 1.119 527 I CB 1.982 39.934 38.000 -0.079 0.000 1.289 527 I HN 0.684 nan 8.210 nan 0.000 0.438 528 G N 3.661 112.550 108.800 0.148 0.000 2.588 528 G HA2 0.150 4.106 3.960 -0.006 0.000 0.278 528 G HA3 0.150 4.106 3.960 -0.006 0.000 0.278 528 G C 0.724 175.768 174.900 0.240 0.000 1.307 528 G CA -0.291 44.902 45.100 0.156 0.000 1.016 528 G HN 0.527 nan 8.290 nan 0.000 0.503 529 K N -0.136 120.340 120.400 0.128 0.000 1.973 529 K HA -0.044 4.272 4.320 -0.006 0.000 0.212 529 K C 1.257 177.954 176.600 0.162 0.000 1.047 529 K CA 0.972 57.311 56.287 0.085 0.000 0.937 529 K CB -0.213 32.296 32.500 0.015 0.000 0.721 529 K HN 0.423 nan 8.250 nan 0.000 0.440 530 R N 1.128 121.702 120.500 0.123 0.000 2.248 530 R HA 0.228 4.565 4.340 -0.006 0.000 0.328 530 R C -0.590 175.790 176.300 0.134 0.000 1.067 530 R CA -0.265 55.905 56.100 0.116 0.000 0.924 530 R CB 1.099 31.458 30.300 0.099 0.000 1.013 530 R HN -0.146 nan 8.270 nan 0.000 0.454 531 V N 4.484 124.452 119.914 0.089 0.000 2.448 531 V HA 0.279 4.396 4.120 -0.006 0.000 0.295 531 V C -0.040 176.042 176.094 -0.020 0.000 1.025 531 V CA -0.826 61.482 62.300 0.013 0.000 0.859 531 V CB 2.013 33.795 31.823 -0.068 0.000 0.988 531 V HN 0.446 nan 8.190 nan 0.000 0.431 532 V N 6.346 126.213 119.914 -0.078 0.000 2.435 532 V HA 0.497 4.614 4.120 -0.006 0.000 0.290 532 V C -0.116 175.864 176.094 -0.190 0.000 1.030 532 V CA -0.433 61.794 62.300 -0.122 0.000 0.881 532 V CB 1.792 33.537 31.823 -0.131 0.000 0.983 532 V HN 0.671 nan 8.190 nan 0.000 0.445 533 I N 5.665 126.145 120.570 -0.149 0.000 2.330 533 I HA 0.320 4.487 4.170 -0.006 0.000 0.289 533 I C -0.544 175.491 176.117 -0.136 0.000 1.001 533 I CA -0.577 60.629 61.300 -0.158 0.000 1.193 533 I CB 1.531 39.447 38.000 -0.141 0.000 1.345 533 I HN 0.404 nan 8.210 nan 0.000 0.461 534 L N 7.626 128.761 121.223 -0.148 0.000 2.260 534 L HA 0.415 4.752 4.340 -0.006 0.000 0.289 534 L C -0.463 176.396 176.870 -0.019 0.000 1.057 534 L CA 0.206 54.979 54.840 -0.111 0.000 0.811 534 L CB 0.672 42.621 42.059 -0.183 0.000 1.184 534 L HN 0.535 nan 8.230 nan 0.000 0.429 535 N N 3.755 122.484 118.700 0.048 0.000 2.342 535 N HA 0.737 5.473 4.740 -0.006 0.000 0.293 535 N C -0.485 175.125 175.510 0.167 0.000 1.026 535 N CA 0.084 53.178 53.050 0.073 0.000 0.857 535 N CB 2.011 40.504 38.487 0.010 0.000 1.256 535 N HN 0.643 nan 8.380 nan 0.000 0.484 536 A N 2.553 125.463 122.820 0.151 0.000 2.568 536 A HA 0.199 4.515 4.320 -0.006 0.000 0.287 536 A C -0.595 177.035 177.584 0.077 0.000 0.967 536 A CA -0.455 51.626 52.037 0.073 0.000 1.004 536 A CB -0.169 18.849 19.000 0.031 0.000 1.233 536 A HN 0.677 nan 8.150 nan 0.000 0.513 537 D N 0.152 120.617 120.400 0.108 0.000 2.619 537 D HA 0.305 4.941 4.640 -0.006 0.000 0.241 537 D C 0.285 176.657 176.300 0.120 0.000 1.087 537 D CA 0.369 54.449 54.000 0.134 0.000 0.851 537 D CB 2.085 43.023 40.800 0.231 0.000 1.474 537 D HN 0.057 nan 8.370 nan 0.000 0.478 538 T N 0.327 114.974 114.554 0.156 0.000 3.186 538 T HA 0.090 4.437 4.350 -0.006 0.000 0.257 538 T C 0.401 175.289 174.700 0.313 0.000 1.029 538 T CA -0.174 62.047 62.100 0.202 0.000 0.916 538 T CB -0.213 68.793 68.868 0.229 0.000 1.041 538 T HN 0.320 nan 8.240 nan 0.000 0.562 539 Y N 1.510 121.869 120.300 0.099 0.000 3.305 539 Y HA 0.523 5.069 4.550 -0.006 0.000 0.323 539 Y C 1.015 176.959 175.900 0.073 0.000 1.478 539 Y CA -2.102 56.087 58.100 0.148 0.000 0.782 539 Y CB -0.131 38.372 38.460 0.072 0.000 1.178 539 Y HN 0.110 nan 8.280 nan 0.000 0.810 540 F N -0.733 119.197 119.950 -0.034 0.000 2.746 540 F HA 0.187 4.712 4.527 -0.004 0.000 0.297 540 F C 1.716 177.418 175.800 -0.164 0.000 1.113 540 F CA 0.625 58.527 58.000 -0.164 0.000 1.367 540 F CB -0.675 38.077 39.000 -0.414 0.000 1.111 540 F HN 0.245 nan 8.300 nan 0.000 0.590 541 M N 2.228 121.442 119.600 -0.643 0.000 2.099 541 M HA 0.089 4.566 4.480 -0.006 0.000 0.262 541 M C 2.336 178.458 176.300 -0.297 0.000 1.067 541 M CA 2.035 57.044 55.300 -0.485 0.000 1.124 541 M CB -0.953 31.219 32.600 -0.713 0.000 1.353 541 M HN 0.236 nan 8.290 nan 0.000 0.410 542 A N 0.692 123.363 122.820 -0.247 0.000 1.877 542 A HA -0.050 4.267 4.320 -0.006 0.000 0.216 542 A C -0.308 177.199 177.584 -0.128 0.000 1.186 542 A CA 1.625 53.553 52.037 -0.182 0.000 0.620 542 A CB -2.302 16.621 19.000 -0.128 0.000 0.822 542 A HN 0.495 nan 8.150 nan 0.000 0.443 543 P HA -0.059 nan 4.420 nan 0.000 0.217 543 P C 1.525 178.775 177.300 -0.083 0.000 1.151 543 P CA 1.673 64.729 63.100 -0.075 0.000 0.828 543 P CB -0.177 31.493 31.700 -0.049 0.000 0.788 544 S N -0.099 115.555 115.700 -0.077 0.000 2.368 544 S HA -0.081 4.385 4.470 -0.006 0.000 0.224 544 S C 1.908 176.436 174.600 -0.119 0.000 1.029 544 S CA 0.837 58.976 58.200 -0.101 0.000 0.988 544 S CB -0.987 62.172 63.200 -0.068 0.000 0.838 544 S HN 0.020 nan 8.310 nan 0.000 0.462 545 L N 1.809 122.951 121.223 -0.135 0.000 2.046 545 L HA 0.019 4.356 4.340 -0.006 0.000 0.208 545 L C 2.582 179.372 176.870 -0.133 0.000 1.077 545 L CA 1.591 56.339 54.840 -0.153 0.000 0.747 545 L CB -1.403 40.535 42.059 -0.202 0.000 0.896 545 L HN 0.298 nan 8.230 nan 0.000 0.432 546 A N -1.047 121.701 122.820 -0.120 0.000 1.908 546 A HA -0.275 4.042 4.320 -0.006 0.000 0.218 546 A C 2.339 179.878 177.584 -0.076 0.000 1.181 546 A CA 1.885 53.865 52.037 -0.095 0.000 0.627 546 A CB -0.584 18.365 19.000 -0.085 0.000 0.818 546 A HN 0.526 nan 8.150 nan 0.000 0.445 547 E N -0.162 119.989 120.200 -0.081 0.000 2.031 547 E HA -0.248 4.099 4.350 -0.006 0.000 0.193 547 E C 2.120 178.682 176.600 -0.064 0.000 0.994 547 E CA 1.502 57.859 56.400 -0.071 0.000 0.800 547 E CB -0.185 29.463 29.700 -0.085 0.000 0.752 547 E HN 0.597 nan 8.360 nan 0.000 0.447 548 K N 0.372 120.723 120.400 -0.082 0.000 2.044 548 K HA -0.194 4.123 4.320 -0.006 0.000 0.210 548 K C 2.266 178.843 176.600 -0.038 0.000 1.049 548 K CA 1.667 57.911 56.287 -0.071 0.000 0.927 548 K CB -0.169 32.274 32.500 -0.095 0.000 0.713 548 K HN 0.207 nan 8.250 nan 0.000 0.443 549 L N 0.071 121.261 121.223 -0.056 0.000 2.109 549 L HA -0.084 4.253 4.340 -0.006 0.000 0.207 549 L C 2.623 179.558 176.870 0.108 0.000 1.086 549 L CA 0.953 55.778 54.840 -0.025 0.000 0.760 549 L CB -0.434 41.512 42.059 -0.188 0.000 0.910 549 L HN 0.274 nan 8.230 nan 0.000 0.437 550 A N 0.368 123.213 122.820 0.041 0.000 1.930 550 A HA -0.193 4.124 4.320 -0.006 0.000 0.217 550 A C 2.408 180.018 177.584 0.043 0.000 1.175 550 A CA 2.118 54.185 52.037 0.051 0.000 0.627 550 A CB -0.947 18.061 19.000 0.013 0.000 0.815 550 A HN 0.503 nan 8.150 nan 0.000 0.443 551 T N -2.255 112.312 114.554 0.021 0.000 2.962 551 T HA 0.182 4.529 4.350 -0.006 0.000 0.270 551 T C 1.496 176.207 174.700 0.019 0.000 1.088 551 T CA 1.151 63.256 62.100 0.009 0.000 1.127 551 T CB -0.294 68.568 68.868 -0.010 0.000 0.883 551 T HN 0.554 nan 8.240 nan 0.000 0.493 552 A N 0.664 123.518 122.820 0.058 0.000 2.302 552 A HA 0.632 4.949 4.320 -0.006 0.000 0.219 552 A C 1.866 179.439 177.584 -0.019 0.000 1.243 552 A CA 0.275 52.348 52.037 0.060 0.000 0.856 552 A CB -1.063 18.028 19.000 0.151 0.000 0.893 552 A HN 1.211 nan 8.150 nan 0.000 0.491 553 G N -0.884 107.901 108.800 -0.024 0.000 2.141 553 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.242 553 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.242 553 G C 0.047 174.842 174.900 -0.175 0.000 0.982 553 G CA 0.203 45.242 45.100 -0.102 0.000 0.662 553 G HN 0.695 nan 8.290 nan 0.000 0.527 554 H N 0.601 119.662 119.070 -0.015 0.000 2.505 554 H HA 0.362 4.916 4.556 -0.004 0.000 0.351 554 H C 0.159 175.481 175.328 -0.010 0.000 1.151 554 H CA -0.053 55.987 56.048 -0.013 0.000 1.339 554 H CB 0.947 30.699 29.762 -0.018 0.000 1.483 554 H HN 0.407 nan 8.280 nan 0.000 0.558 555 E N 1.699 121.966 120.200 0.112 0.000 2.152 555 E HA 0.254 4.600 4.350 -0.006 0.000 0.285 555 E C -0.779 175.861 176.600 0.067 0.000 1.043 555 E CA -0.439 56.001 56.400 0.066 0.000 0.839 555 E CB 1.130 30.855 29.700 0.042 0.000 1.069 555 E HN 0.171 nan 8.360 nan 0.000 0.399 556 V N 3.586 123.524 119.914 0.041 0.000 2.448 556 V HA 0.308 4.424 4.120 -0.006 0.000 0.295 556 V C -0.080 176.012 176.094 -0.004 0.000 1.025 556 V CA -0.657 61.648 62.300 0.009 0.000 0.859 556 V CB 1.938 33.755 31.823 -0.010 0.000 0.988 556 V HN 0.644 nan 8.190 nan 0.000 0.431 557 T N 6.093 120.638 114.554 -0.016 0.000 2.792 557 T HA 0.630 4.977 4.350 -0.006 0.000 0.280 557 T C -0.283 174.387 174.700 -0.049 0.000 0.990 557 T CA -0.200 61.885 62.100 -0.026 0.000 0.960 557 T CB 1.147 70.005 68.868 -0.018 0.000 0.939 557 T HN 0.407 nan 8.240 nan 0.000 0.439 558 I N 3.472 124.012 120.570 -0.050 0.000 2.307 558 I HA 0.393 4.560 4.170 -0.006 0.000 0.289 558 I C 0.206 176.292 176.117 -0.051 0.000 1.021 558 I CA -1.049 60.216 61.300 -0.059 0.000 1.224 558 I CB 1.289 39.255 38.000 -0.056 0.000 1.376 558 I HN 0.313 nan 8.210 nan 0.000 0.470 559 V N 4.925 124.802 119.914 -0.061 0.000 2.407 559 V HA 0.553 4.669 4.120 -0.006 0.000 0.278 559 V C -0.259 175.835 176.094 -0.000 0.000 1.037 559 V CA 0.208 62.480 62.300 -0.047 0.000 0.900 559 V CB 1.610 33.380 31.823 -0.088 0.000 0.983 559 V HN 0.736 nan 8.190 nan 0.000 0.459 560 S N 3.897 119.618 115.700 0.036 0.000 2.707 560 S HA 0.645 5.111 4.470 -0.006 0.000 0.303 560 S C 0.791 175.429 174.600 0.064 0.000 1.132 560 S CA 0.065 58.298 58.200 0.055 0.000 1.046 560 S CB 1.335 64.543 63.200 0.014 0.000 1.004 560 S HN 1.274 nan 8.310 nan 0.000 0.483 561 G N 2.681 111.538 108.800 0.094 0.000 2.985 561 G HA2 0.318 4.275 3.960 -0.006 0.000 0.209 561 G HA3 0.318 4.275 3.960 -0.006 0.000 0.209 561 G C 0.436 175.262 174.900 -0.124 0.000 1.165 561 G CA 0.647 45.709 45.100 -0.064 0.000 0.776 561 G HN 0.909 nan 8.290 nan 0.000 0.541 562 V N -4.358 115.534 119.914 -0.036 0.000 3.155 562 V HA 0.510 4.627 4.120 -0.006 0.000 0.313 562 V C -0.129 176.005 176.094 0.068 0.000 1.162 562 V CA -1.641 60.669 62.300 0.017 0.000 1.048 562 V CB 1.522 33.362 31.823 0.028 0.000 1.092 562 V HN 0.186 nan 8.190 nan 0.000 0.447 563 H N 2.152 121.275 119.070 0.089 0.000 3.145 563 H HA 0.194 4.747 4.556 -0.005 0.000 0.263 563 H C -0.258 175.155 175.328 0.141 0.000 1.057 563 H CA -0.257 55.867 56.048 0.125 0.000 1.477 563 H CB 0.920 30.765 29.762 0.138 0.000 1.529 563 H HN 0.721 nan 8.280 nan 0.000 0.508 564 L N 5.286 126.293 121.223 -0.360 0.000 2.601 564 L HA 0.025 4.361 4.340 -0.006 0.000 0.277 564 L C 0.936 177.725 176.870 -0.135 0.000 1.219 564 L CA 1.224 55.955 54.840 -0.182 0.000 0.915 564 L CB -0.092 41.891 42.059 -0.126 0.000 1.160 564 L HN 0.872 nan 8.230 nan 0.000 0.494 565 A N 3.160 126.001 122.820 0.035 0.000 2.832 565 A HA -0.313 4.003 4.320 -0.006 0.000 0.280 565 A C 1.591 179.296 177.584 0.202 0.000 1.464 565 A CA 1.158 53.290 52.037 0.158 0.000 0.804 565 A CB -2.588 16.476 19.000 0.106 0.000 1.020 565 A HN 1.023 nan 8.150 nan 0.000 0.563 566 N N -1.079 117.755 118.700 0.223 0.000 2.104 566 N HA -0.191 4.546 4.740 -0.006 0.000 0.190 566 N C 1.264 176.820 175.510 0.077 0.000 1.024 566 N CA 2.468 55.725 53.050 0.345 0.000 0.853 566 N CB -0.342 38.442 38.487 0.496 0.000 1.008 566 N HN 0.770 nan 8.380 nan 0.000 0.424 567 Y N 0.243 120.600 120.300 0.096 0.000 2.509 567 Y HA 0.104 4.652 4.550 -0.004 0.000 0.293 567 Y C 1.771 177.675 175.900 0.006 0.000 1.133 567 Y CA 0.945 59.098 58.100 0.089 0.000 1.283 567 Y CB -0.044 38.398 38.460 -0.030 0.000 1.001 567 Y HN 0.159 nan 8.280 nan 0.000 0.555 568 M N -1.270 118.397 119.600 0.113 0.000 2.619 568 M HA -0.147 4.330 4.480 -0.006 0.000 0.251 568 M C 1.544 177.809 176.300 -0.057 0.000 1.106 568 M CA 0.527 55.910 55.300 0.139 0.000 1.086 568 M CB -0.214 32.550 32.600 0.273 0.000 1.465 568 M HN 0.290 nan 8.290 nan 0.000 0.506 569 H N -0.121 118.756 119.070 -0.321 0.000 2.353 569 H HA -0.109 4.444 4.556 -0.006 0.000 0.300 569 H C 1.694 176.782 175.328 -0.401 0.000 1.090 569 H CA 1.740 57.484 56.048 -0.506 0.000 1.327 569 H CB -0.183 29.034 29.762 -0.908 0.000 1.383 569 H HN 0.357 nan 8.280 nan 0.000 0.508 570 F N 0.260 120.177 119.950 -0.056 0.000 2.416 570 F HA -0.035 4.488 4.527 -0.006 0.000 0.296 570 F C 2.553 178.268 175.800 -0.142 0.000 1.099 570 F CA 1.216 59.119 58.000 -0.161 0.000 1.427 570 F CB -0.790 37.947 39.000 -0.439 0.000 1.079 570 F HN 0.119 nan 8.300 nan 0.000 0.536 571 T N -3.058 111.497 114.554 0.001 0.000 3.129 571 T HA 0.161 4.507 4.350 -0.006 0.000 0.251 571 T C 0.854 175.554 174.700 -0.001 0.000 1.117 571 T CA 0.157 62.285 62.100 0.048 0.000 1.034 571 T CB -0.090 68.894 68.868 0.193 0.000 0.968 571 T HN 0.012 nan 8.240 nan 0.000 0.526 572 L N -0.110 121.096 121.223 -0.028 0.000 4.560 572 L HA -0.165 4.172 4.340 -0.006 0.000 0.415 572 L C 1.031 177.931 176.870 0.051 0.000 1.123 572 L CA 0.843 55.638 54.840 -0.076 0.000 0.991 572 L CB -2.406 39.463 42.059 -0.317 0.000 2.127 572 L HN 0.472 nan 8.230 nan 0.000 0.765 573 E N -2.293 117.996 120.200 0.148 0.000 2.400 573 E HA -0.035 4.312 4.350 -0.006 0.000 0.195 573 E C 1.638 178.383 176.600 0.242 0.000 1.012 573 E CA 0.512 57.082 56.400 0.283 0.000 0.875 573 E CB 0.074 29.942 29.700 0.279 0.000 0.859 573 E HN 0.614 nan 8.360 nan 0.000 0.498 574 Y N 2.227 122.532 120.300 0.009 0.000 2.128 574 Y HA -0.168 4.378 4.550 -0.006 0.000 0.284 574 Y C -0.967 174.900 175.900 -0.055 0.000 1.154 574 Y CA 1.843 59.896 58.100 -0.078 0.000 1.149 574 Y CB -0.917 37.366 38.460 -0.296 0.000 0.976 574 Y HN 0.041 nan 8.280 nan 0.000 0.505 575 P HA -0.179 nan 4.420 nan 0.000 0.214 575 P C 1.065 178.273 177.300 -0.154 0.000 1.163 575 P CA 2.273 65.394 63.100 0.036 0.000 0.889 575 P CB -0.003 31.725 31.700 0.047 0.000 0.790 576 N N -1.684 116.841 118.700 -0.292 0.000 2.354 576 N HA -0.056 4.681 4.740 -0.006 0.000 0.179 576 N C 1.572 176.880 175.510 -0.337 0.000 1.021 576 N CA 0.738 53.440 53.050 -0.580 0.000 0.887 576 N CB -0.741 36.873 38.487 -1.454 0.000 0.974 576 N HN 0.068 nan 8.380 nan 0.000 0.437 577 M N 0.159 119.732 119.600 -0.045 0.000 2.117 577 M HA 0.011 4.488 4.480 -0.006 0.000 0.262 577 M C 1.631 177.848 176.300 -0.139 0.000 1.065 577 M CA 1.272 56.600 55.300 0.047 0.000 1.114 577 M CB -0.105 32.509 32.600 0.023 0.000 1.361 577 M HN -0.032 nan 8.290 nan 0.000 0.408 578 M N -0.607 118.820 119.600 -0.288 0.000 2.200 578 M HA -0.096 4.381 4.480 -0.006 0.000 0.265 578 M C 2.111 178.338 176.300 -0.122 0.000 1.066 578 M CA 1.543 56.677 55.300 -0.277 0.000 1.127 578 M CB -1.128 31.231 32.600 -0.403 0.000 1.379 578 M HN 0.300 nan 8.290 nan 0.000 0.420 579 R N -0.453 119.975 120.500 -0.119 0.000 2.096 579 R HA -0.149 4.188 4.340 -0.006 0.000 0.235 579 R C 2.283 178.569 176.300 -0.023 0.000 1.127 579 R CA 1.240 57.304 56.100 -0.061 0.000 0.968 579 R CB -0.416 29.820 30.300 -0.105 0.000 0.861 579 R HN 0.200 nan 8.270 nan 0.000 0.440 580 R N 1.539 122.008 120.500 -0.053 0.000 2.066 580 R HA -0.037 4.300 4.340 -0.006 0.000 0.232 580 R C 2.073 178.343 176.300 -0.049 0.000 1.131 580 R CA 1.368 57.449 56.100 -0.030 0.000 0.955 580 R CB -0.690 29.626 30.300 0.027 0.000 0.851 580 R HN 0.170 nan 8.270 nan 0.000 0.432 581 L N 0.108 121.300 121.223 -0.052 0.000 2.131 581 L HA -0.198 4.139 4.340 -0.006 0.000 0.210 581 L C 2.669 179.489 176.870 -0.083 0.000 1.092 581 L CA 1.685 56.486 54.840 -0.065 0.000 0.759 581 L CB -0.794 41.223 42.059 -0.070 0.000 0.903 581 L HN 0.468 nan 8.230 nan 0.000 0.435 582 H N 1.304 120.293 119.070 -0.136 0.000 2.363 582 H HA -0.160 4.393 4.556 -0.006 0.000 0.301 582 H C 1.927 177.092 175.328 -0.273 0.000 1.074 582 H CA 1.814 57.767 56.048 -0.158 0.000 1.354 582 H CB 0.268 29.959 29.762 -0.119 0.000 1.397 582 H HN 0.559 nan 8.280 nan 0.000 0.516 583 E N 0.583 120.589 120.200 -0.323 0.000 2.347 583 E HA -0.074 4.273 4.350 -0.006 0.000 0.196 583 E C 1.806 178.128 176.600 -0.464 0.000 1.008 583 E CA 0.436 56.592 56.400 -0.408 0.000 0.852 583 E CB -0.153 29.459 29.700 -0.145 0.000 0.783 583 E HN 0.439 nan 8.360 nan 0.000 0.505 584 L N 0.670 121.702 121.223 -0.318 0.000 2.592 584 L HA 0.108 4.445 4.340 -0.006 0.000 0.227 584 L C -0.031 176.769 176.870 -0.116 0.000 1.127 584 L CA -0.137 54.607 54.840 -0.161 0.000 0.884 584 L CB -0.520 41.493 42.059 -0.077 0.000 1.065 584 L HN 0.227 nan 8.230 nan 0.000 0.457 585 H N -1.370 117.615 119.070 -0.141 0.000 2.791 585 H HA -0.113 4.440 4.556 -0.006 0.000 0.302 585 H C -0.021 175.261 175.328 -0.075 0.000 1.198 585 H CA 0.150 56.120 56.048 -0.129 0.000 1.145 585 H CB -1.979 27.723 29.762 -0.100 0.000 1.385 585 H HN 0.056 nan 8.280 nan 0.000 0.409 586 V N 0.975 120.871 119.914 -0.031 0.000 2.488 586 V HA 0.058 4.174 4.120 -0.006 0.000 0.277 586 V C 1.075 177.165 176.094 -0.006 0.000 1.046 586 V CA 0.021 62.313 62.300 -0.014 0.000 0.986 586 V CB 1.900 33.701 31.823 -0.036 0.000 0.989 586 V HN 0.297 nan 8.190 nan 0.000 0.475 587 E N 3.864 124.066 120.200 0.003 0.000 2.259 587 E HA 0.322 4.668 4.350 -0.006 0.000 0.281 587 E C -0.733 175.862 176.600 -0.009 0.000 1.027 587 E CA -0.467 55.936 56.400 0.005 0.000 0.838 587 E CB 0.895 30.599 29.700 0.006 0.000 1.066 587 E HN 0.738 nan 8.360 nan 0.000 0.401 588 E N 3.303 123.502 120.200 -0.001 0.000 2.158 588 E HA 0.287 4.634 4.350 -0.006 0.000 0.271 588 E C -1.049 175.550 176.600 -0.003 0.000 0.911 588 E CA -0.713 55.682 56.400 -0.007 0.000 0.767 588 E CB 1.577 31.276 29.700 -0.000 0.000 1.120 588 E HN 0.170 nan 8.360 nan 0.000 0.405 589 L N 3.274 124.485 121.223 -0.020 0.000 2.435 589 L HA 0.464 4.801 4.340 -0.006 0.000 0.253 589 L C 0.002 176.896 176.870 0.040 0.000 1.087 589 L CA -0.134 54.684 54.840 -0.036 0.000 0.950 589 L CB 0.631 42.602 42.059 -0.147 0.000 1.304 589 L HN 0.608 nan 8.230 nan 0.000 0.453 590 G N 1.053 109.911 108.800 0.097 0.000 2.562 590 G HA2 0.360 4.316 3.960 -0.006 0.000 0.275 590 G HA3 0.360 4.316 3.960 -0.006 0.000 0.275 590 G C -0.247 174.765 174.900 0.186 0.000 1.196 590 G CA -0.240 44.931 45.100 0.119 0.000 0.908 590 G HN 0.621 nan 8.290 nan 0.000 0.524 591 D N -1.137 119.307 120.400 0.074 0.000 2.870 591 D HA -0.132 4.505 4.640 -0.006 0.000 0.228 591 D C -0.071 176.034 176.300 -0.326 0.000 1.147 591 D CA 1.473 55.412 54.000 -0.101 0.000 0.757 591 D CB -1.441 39.366 40.800 0.013 0.000 1.091 591 D HN 0.586 nan 8.370 nan 0.000 0.429 592 H N -1.729 117.231 119.070 -0.185 0.000 2.851 592 H HA 0.687 5.239 4.556 -0.006 0.000 0.372 592 H C -0.593 174.585 175.328 -0.250 0.000 1.158 592 H CA -0.608 55.274 56.048 -0.276 0.000 1.159 592 H CB 1.413 31.055 29.762 -0.199 0.000 1.757 592 H HN -0.044 nan 8.280 nan 0.000 0.546 593 F N 0.284 119.814 119.950 -0.699 0.000 2.922 593 F HA 0.601 5.122 4.527 -0.010 0.000 0.345 593 F C -0.978 174.487 175.800 -0.559 0.000 1.209 593 F CA -1.308 56.346 58.000 -0.577 0.000 1.018 593 F CB 1.416 40.113 39.000 -0.504 0.000 1.472 593 F HN 0.600 nan 8.300 nan 0.000 0.521 594 C N 1.653 120.410 119.300 -0.904 0.000 2.364 594 C HA 0.559 5.015 4.460 -0.006 0.000 0.324 594 C C 0.864 175.805 174.990 -0.081 0.000 1.234 594 C CA 0.285 59.028 59.018 -0.458 0.000 1.417 594 C CB -0.053 27.343 27.740 -0.572 0.000 2.101 594 C HN 0.788 nan 8.230 nan 0.000 0.466 595 S N 4.374 120.157 115.700 0.138 0.000 2.439 595 S HA 0.159 4.626 4.470 -0.006 0.000 0.224 595 S C 0.447 175.048 174.600 0.002 0.000 1.029 595 S CA 0.059 58.336 58.200 0.128 0.000 0.946 595 S CB -0.075 63.192 63.200 0.110 0.000 0.797 595 S HN 0.965 nan 8.310 nan 0.000 0.504 596 R N -0.471 119.992 120.500 -0.062 0.000 2.739 596 R HA 0.624 4.961 4.340 -0.006 0.000 0.266 596 R C -2.264 174.054 176.300 0.030 0.000 1.044 596 R CA -0.866 55.225 56.100 -0.014 0.000 0.885 596 R CB 0.403 30.716 30.300 0.023 0.000 1.260 596 R HN 0.173 nan 8.270 nan 0.000 0.477 597 I N 0.921 121.569 120.570 0.129 0.000 2.646 597 I HA 0.466 4.633 4.170 -0.006 0.000 0.299 597 I C -0.246 176.038 176.117 0.279 0.000 1.036 597 I CA -0.767 60.671 61.300 0.230 0.000 1.074 597 I CB 2.405 40.502 38.000 0.162 0.000 1.258 597 I HN 0.625 nan 8.210 nan 0.000 0.430 598 E N 4.564 124.961 120.200 0.329 0.000 2.393 598 E HA 0.455 4.801 4.350 -0.006 0.000 0.265 598 E C -2.590 174.083 176.600 0.122 0.000 0.941 598 E CA -2.110 54.401 56.400 0.185 0.000 0.801 598 E CB 1.799 31.559 29.700 0.101 0.000 1.313 598 E HN 0.241 nan 8.360 nan 0.000 0.435 599 P HA 0.058 nan 4.420 nan 0.000 0.266 599 P C 0.269 177.453 177.300 -0.194 0.000 1.215 599 P CA 0.917 64.002 63.100 -0.025 0.000 0.763 599 P CB 0.262 31.945 31.700 -0.028 0.000 0.806 600 G N 2.600 111.140 108.800 -0.434 0.000 2.184 600 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.264 600 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.264 600 G C 0.079 174.360 174.900 -1.032 0.000 0.975 600 G CA 0.272 44.893 45.100 -0.798 0.000 0.642 600 G HN 0.830 nan 8.290 nan 0.000 0.536 601 R N -1.110 118.942 120.500 -0.747 0.000 2.664 601 R HA 0.711 5.047 4.340 -0.006 0.000 0.266 601 R C -0.656 175.895 176.300 0.418 0.000 1.046 601 R CA -0.708 55.304 56.100 -0.146 0.000 0.885 601 R CB 0.836 31.126 30.300 -0.017 0.000 1.254 601 R HN 0.796 nan 8.270 nan 0.000 0.465 602 M N -0.119 119.821 119.600 0.568 0.000 2.484 602 M HA 0.495 4.972 4.480 -0.006 0.000 0.289 602 M C -1.256 175.095 176.300 0.084 0.000 1.206 602 M CA -0.853 54.688 55.300 0.402 0.000 0.892 602 M CB 2.746 35.521 32.600 0.292 0.000 1.712 602 M HN 0.734 nan 8.290 nan 0.000 0.462 603 E N 3.851 123.786 120.200 -0.441 0.000 2.167 603 E HA 0.592 4.938 4.350 -0.006 0.000 0.284 603 E C -1.261 175.172 176.600 -0.279 0.000 1.016 603 E CA -0.647 55.282 56.400 -0.785 0.000 0.817 603 E CB 1.099 29.995 29.700 -1.340 0.000 1.080 603 E HN 0.726 nan 8.360 nan 0.000 0.397 604 I N 1.768 122.239 120.570 -0.166 0.000 2.693 604 I HA 0.617 4.783 4.170 -0.006 0.000 0.303 604 I C -1.132 174.988 176.117 0.006 0.000 1.025 604 I CA -1.094 60.151 61.300 -0.092 0.000 1.086 604 I CB 1.352 39.290 38.000 -0.105 0.000 1.268 604 I HN 0.429 nan 8.210 nan 0.000 0.440 605 Y N 1.456 121.695 120.300 -0.102 0.000 2.581 605 Y HA 0.516 5.061 4.550 -0.008 0.000 0.345 605 Y C -0.863 174.882 175.900 -0.259 0.000 1.036 605 Y CA -1.396 56.536 58.100 -0.280 0.000 1.042 605 Y CB 0.664 38.710 38.460 -0.690 0.000 1.289 605 Y HN 0.657 nan 8.280 nan 0.000 0.471 606 N N 2.708 121.224 118.700 -0.306 0.000 2.470 606 N HA 0.092 4.829 4.740 -0.006 0.000 0.268 606 N C 0.895 176.216 175.510 -0.316 0.000 1.136 606 N CA -0.001 52.687 53.050 -0.603 0.000 0.961 606 N CB 0.962 39.249 38.487 -0.332 0.000 1.067 606 N HN 0.985 nan 8.380 nan 0.000 0.468 607 I N 0.260 120.503 120.570 -0.545 0.000 3.176 607 I HA 0.054 4.220 4.170 -0.006 0.000 0.275 607 I C 0.330 176.087 176.117 -0.599 0.000 1.298 607 I CA 0.445 61.425 61.300 -0.533 0.000 1.445 607 I CB -0.178 37.337 38.000 -0.808 0.000 1.075 607 I HN 0.404 nan 8.210 nan 0.000 0.482 608 W N 1.300 122.574 121.300 -0.045 0.000 3.067 608 W HA 0.467 5.126 4.660 -0.003 0.000 0.417 608 W C 1.972 178.480 176.519 -0.018 0.000 1.029 608 W CA -0.401 56.930 57.345 -0.024 0.000 1.992 608 W CB 0.651 30.092 29.460 -0.031 0.000 1.122 608 W HN 0.065 nan 8.180 nan 0.000 0.681 609 G N -0.197 108.674 108.800 0.118 0.000 2.712 609 G HA2 -0.102 3.855 3.960 -0.006 0.000 0.212 609 G HA3 -0.102 3.855 3.960 -0.006 0.000 0.212 609 G C 0.417 175.366 174.900 0.082 0.000 1.142 609 G CA 0.032 45.180 45.100 0.080 0.000 0.789 609 G HN 0.050 nan 8.290 nan 0.000 0.535 610 D N 0.842 121.299 120.400 0.095 0.000 2.362 610 D HA 0.277 4.914 4.640 -0.006 0.000 0.242 610 D C 0.974 177.324 176.300 0.083 0.000 1.132 610 D CA 0.125 54.171 54.000 0.078 0.000 0.907 610 D CB 1.375 42.221 40.800 0.077 0.000 1.195 610 D HN 0.080 nan 8.370 nan 0.000 0.429 611 G N -0.220 108.616 108.800 0.060 0.000 2.484 611 G HA2 0.109 4.066 3.960 -0.006 0.000 0.235 611 G HA3 0.109 4.066 3.960 -0.006 0.000 0.235 611 G C 1.095 176.026 174.900 0.052 0.000 1.282 611 G CA -0.173 44.957 45.100 0.050 0.000 0.857 611 G HN 0.397 nan 8.290 nan 0.000 0.571 612 S N 0.606 116.330 115.700 0.040 0.000 2.470 612 S HA 0.064 4.531 4.470 -0.006 0.000 0.225 612 S C 0.925 175.539 174.600 0.023 0.000 1.006 612 S CA 0.447 58.664 58.200 0.029 0.000 0.934 612 S CB 0.122 63.328 63.200 0.009 0.000 0.778 612 S HN 0.440 nan 8.310 nan 0.000 0.517 613 K N 2.124 122.538 120.400 0.024 0.000 2.234 613 K HA 0.312 4.629 4.320 -0.006 0.000 0.282 613 K C -0.074 176.544 176.600 0.029 0.000 1.039 613 K CA -0.445 55.855 56.287 0.022 0.000 0.928 613 K CB 0.760 33.271 32.500 0.019 0.000 1.039 613 K HN 0.115 nan 8.250 nan 0.000 0.470 614 R N 2.605 123.125 120.500 0.032 0.000 2.255 614 R HA 0.272 4.609 4.340 -0.006 0.000 0.326 614 R C -1.245 175.085 176.300 0.050 0.000 0.986 614 R CA -0.167 55.958 56.100 0.043 0.000 0.847 614 R CB 1.304 31.631 30.300 0.046 0.000 1.111 614 R HN 0.734 nan 8.270 nan 0.000 0.452 615 T N 3.059 117.647 114.554 0.056 0.000 2.921 615 T HA 0.193 4.539 4.350 -0.006 0.000 0.297 615 T C -1.244 173.513 174.700 0.096 0.000 1.013 615 T CA -0.609 61.534 62.100 0.072 0.000 0.990 615 T CB 0.757 69.652 68.868 0.044 0.000 1.023 615 T HN 0.456 nan 8.240 nan 0.000 0.447 616 Y N 5.074 125.378 120.300 0.006 0.000 2.650 616 Y HA 0.332 4.879 4.550 -0.006 0.000 0.342 616 Y C 1.307 177.210 175.900 0.006 0.000 1.110 616 Y CA -0.428 57.676 58.100 0.006 0.000 1.438 616 Y CB 0.378 38.840 38.460 0.005 0.000 1.181 616 Y HN 0.675 nan 8.280 nan 0.000 0.526 617 R N 4.343 124.592 120.500 -0.417 0.000 2.546 617 R HA 0.356 4.693 4.340 -0.006 0.000 0.320 617 R C 0.694 176.691 176.300 -0.505 0.000 1.021 617 R CA 0.278 56.175 56.100 -0.338 0.000 1.088 617 R CB -0.006 30.192 30.300 -0.170 0.000 1.278 617 R HN 0.915 nan 8.270 nan 0.000 0.557 618 G N 2.898 111.029 108.800 -1.115 0.000 2.796 618 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.571 618 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.571 618 G C -2.723 171.945 174.900 -0.386 0.000 1.370 618 G CA -1.055 43.585 45.100 -0.766 0.000 0.856 618 G HN 0.092 nan 8.290 nan 0.000 0.538 619 P HA 0.443 nan 4.420 nan 0.000 0.275 619 P C 1.078 178.345 177.300 -0.055 0.000 1.228 619 P CA 1.550 64.623 63.100 -0.045 0.000 0.786 619 P CB 1.001 32.709 31.700 0.013 0.000 0.927 620 G N 0.594 109.374 108.800 -0.034 0.000 2.241 620 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.244 620 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.244 620 G C -0.226 174.650 174.900 -0.039 0.000 0.998 620 G CA 0.134 45.215 45.100 -0.030 0.000 0.621 620 G HN 0.787 nan 8.290 nan 0.000 0.519 621 V N 0.962 120.838 119.914 -0.062 0.000 2.588 621 V HA 0.814 4.931 4.120 -0.006 0.000 0.304 621 V C 0.549 176.608 176.094 -0.059 0.000 1.042 621 V CA 0.375 62.639 62.300 -0.061 0.000 0.877 621 V CB 1.690 33.468 31.823 -0.075 0.000 0.996 621 V HN 1.231 nan 8.190 nan 0.000 0.425 622 S N 7.300 122.980 115.700 -0.033 0.000 2.560 622 S HA 0.319 4.786 4.470 -0.006 0.000 0.284 622 S C -1.298 173.292 174.600 -0.016 0.000 1.327 622 S CA -0.177 58.014 58.200 -0.015 0.000 1.055 622 S CB 1.044 64.240 63.200 -0.006 0.000 0.868 622 S HN 0.856 nan 8.310 nan 0.000 0.506 623 P HA 0.123 nan 4.420 nan 0.000 0.249 623 P C -0.382 176.933 177.300 0.024 0.000 1.229 623 P CA 0.273 63.384 63.100 0.019 0.000 0.788 623 P CB 0.089 31.826 31.700 0.063 0.000 1.072 624 R N -0.035 120.478 120.500 0.021 0.000 2.807 624 R HA 0.367 4.703 4.340 -0.006 0.000 0.276 624 R C -0.425 175.887 176.300 0.020 0.000 0.979 624 R CA -1.003 55.113 56.100 0.027 0.000 0.928 624 R CB 0.902 31.226 30.300 0.039 0.000 1.191 624 R HN -0.134 nan 8.270 nan 0.000 0.471 625 D N 1.294 121.708 120.400 0.023 0.000 2.449 625 D HA 0.070 4.707 4.640 -0.006 0.000 0.236 625 D C 0.072 176.387 176.300 0.026 0.000 1.149 625 D CA 0.466 54.480 54.000 0.022 0.000 0.878 625 D CB 0.619 41.435 40.800 0.026 0.000 1.198 625 D HN 0.563 nan 8.370 nan 0.000 0.446 626 A N 2.186 125.020 122.820 0.024 0.000 2.407 626 A HA 0.089 4.406 4.320 -0.006 0.000 0.248 626 A C 0.568 178.180 177.584 0.046 0.000 1.082 626 A CA -0.342 51.712 52.037 0.027 0.000 0.785 626 A CB -0.061 18.951 19.000 0.020 0.000 1.020 626 A HN 0.652 nan 8.150 nan 0.000 0.489 627 N N 0.577 119.309 118.700 0.053 0.000 2.483 627 N HA 0.177 4.913 4.740 -0.006 0.000 0.264 627 N C 0.306 175.900 175.510 0.140 0.000 1.197 627 N CA 0.167 53.255 53.050 0.062 0.000 0.927 627 N CB 0.415 38.903 38.487 0.002 0.000 1.065 627 N HN 0.505 nan 8.380 nan 0.000 0.461 628 T N 0.379 115.001 114.554 0.113 0.000 3.170 628 T HA 0.022 4.369 4.350 -0.006 0.000 0.288 628 T C 1.101 175.886 174.700 0.143 0.000 0.992 628 T CA -0.282 61.909 62.100 0.152 0.000 0.909 628 T CB 0.050 68.973 68.868 0.092 0.000 1.133 628 T HN 0.652 nan 8.240 nan 0.000 0.530 629 S N -0.001 115.733 115.700 0.056 0.000 2.593 629 S HA 0.094 4.561 4.470 -0.006 0.000 0.217 629 S C 0.350 174.967 174.600 0.030 0.000 0.966 629 S CA -0.259 57.958 58.200 0.028 0.000 0.914 629 S CB -0.544 62.649 63.200 -0.012 0.000 0.776 629 S HN 0.528 nan 8.310 nan 0.000 0.523 630 H N 3.301 122.409 119.070 0.063 0.000 2.964 630 H HA 0.438 4.990 4.556 -0.006 0.000 0.328 630 H C 0.735 176.059 175.328 -0.007 0.000 1.030 630 H CA 0.410 56.468 56.048 0.016 0.000 1.445 630 H CB 0.400 30.130 29.762 -0.054 0.000 1.449 630 H HN 0.520 nan 8.280 nan 0.000 0.581 631 R N 1.981 122.510 120.500 0.047 0.000 2.774 631 R HA 0.393 4.729 4.340 -0.006 0.000 0.272 631 R C -1.731 174.551 176.300 -0.030 0.000 1.000 631 R CA -1.136 55.001 56.100 0.060 0.000 0.906 631 R CB 1.292 31.647 30.300 0.093 0.000 1.227 631 R HN 0.402 nan 8.270 nan 0.000 0.468 632 W N 2.840 124.182 121.300 0.070 0.000 2.417 632 W HA 0.546 5.201 4.660 -0.009 0.000 0.317 632 W C 0.334 176.874 176.519 0.035 0.000 1.121 632 W CA -0.559 56.818 57.345 0.053 0.000 1.208 632 W CB 1.201 30.680 29.460 0.033 0.000 1.253 632 W HN 0.550 nan 8.180 nan 0.000 0.533 633 I N -0.959 119.776 120.570 0.276 0.000 2.785 633 I HA 0.603 4.769 4.170 -0.006 0.000 0.302 633 I C -0.421 175.813 176.117 0.195 0.000 1.069 633 I CA -1.274 60.136 61.300 0.184 0.000 1.045 633 I CB 2.101 40.169 38.000 0.113 0.000 1.236 633 I HN 0.343 nan 8.210 nan 0.000 0.429 634 E N 3.559 123.823 120.200 0.106 0.000 2.250 634 E HA 0.636 4.983 4.350 -0.006 0.000 0.269 634 E C -1.473 175.180 176.600 0.089 0.000 1.018 634 E CA -0.586 55.805 56.400 -0.015 0.000 0.873 634 E CB 2.074 31.741 29.700 -0.054 0.000 1.134 634 E HN 0.567 nan 8.360 nan 0.000 0.403 635 F N -1.454 118.513 119.950 0.028 0.000 2.662 635 F HA 0.420 4.942 4.527 -0.007 0.000 0.312 635 F C -0.058 175.751 175.800 0.015 0.000 1.113 635 F CA -0.988 57.021 58.000 0.016 0.000 0.951 635 F CB 0.883 39.888 39.000 0.008 0.000 1.344 635 F HN 0.170 nan 8.300 nan 0.000 0.462 636 D N 0.321 120.870 120.400 0.249 0.000 2.262 636 D HA 0.144 4.780 4.640 -0.006 0.000 0.212 636 D C -0.038 176.445 176.300 0.306 0.000 0.964 636 D CA 1.031 55.136 54.000 0.175 0.000 0.875 636 D CB 0.522 41.391 40.800 0.115 0.000 0.996 636 D HN 0.403 nan 8.370 nan 0.000 0.497 637 S N -0.047 115.847 115.700 0.325 0.000 2.549 637 S HA 0.491 4.958 4.470 -0.006 0.000 0.280 637 S C -0.883 173.671 174.600 -0.076 0.000 1.109 637 S CA -0.733 57.581 58.200 0.190 0.000 0.905 637 S CB 2.657 65.887 63.200 0.050 0.000 1.081 637 S HN 0.046 nan 8.310 nan 0.000 0.477 638 L N 3.186 124.200 121.223 -0.349 0.000 2.319 638 L HA 0.598 4.935 4.340 -0.006 0.000 0.281 638 L C -1.344 175.340 176.870 -0.310 0.000 1.005 638 L CA -0.672 53.799 54.840 -0.614 0.000 0.828 638 L CB 1.235 42.639 42.059 -1.092 0.000 1.227 638 L HN 0.459 nan 8.230 nan 0.000 0.415 639 V N 6.155 125.915 119.914 -0.256 0.000 2.432 639 V HA 0.304 4.420 4.120 -0.006 0.000 0.275 639 V C 0.294 176.276 176.094 -0.186 0.000 1.043 639 V CA -0.443 61.737 62.300 -0.199 0.000 0.925 639 V CB 1.554 33.257 31.823 -0.201 0.000 0.985 639 V HN 0.580 nan 8.190 nan 0.000 0.466 640 L N 5.650 126.790 121.223 -0.139 0.000 2.257 640 L HA 0.479 4.816 4.340 -0.006 0.000 0.290 640 L C -0.262 176.564 176.870 -0.074 0.000 1.044 640 L CA -0.348 54.443 54.840 -0.082 0.000 0.810 640 L CB 1.446 43.493 42.059 -0.019 0.000 1.193 640 L HN 0.431 nan 8.230 nan 0.000 0.425 641 V N 1.549 121.425 119.914 -0.062 0.000 2.454 641 V HA 0.077 4.194 4.120 -0.006 0.000 0.255 641 V C 0.969 177.167 176.094 0.173 0.000 1.009 641 V CA -0.018 62.228 62.300 -0.089 0.000 1.149 641 V CB 0.468 32.122 31.823 -0.281 0.000 1.418 641 V HN 0.928 nan 8.190 nan 0.000 0.567 642 T N -2.390 112.340 114.554 0.294 0.000 3.022 642 T HA 0.577 4.923 4.350 -0.006 0.000 0.250 642 T C 0.826 175.687 174.700 0.268 0.000 1.060 642 T CA 0.516 62.783 62.100 0.279 0.000 1.013 642 T CB 1.000 70.020 68.868 0.255 0.000 0.982 642 T HN 1.089 nan 8.240 nan 0.000 0.508 643 G N 0.289 109.295 108.800 0.343 0.000 2.352 643 G HA2 0.415 4.372 3.960 -0.006 0.000 0.302 643 G HA3 0.415 4.372 3.960 -0.006 0.000 0.302 643 G C -1.894 172.858 174.900 -0.245 0.000 1.370 643 G CA -1.247 43.879 45.100 0.043 0.000 0.918 643 G HN 0.337 nan 8.290 nan 0.000 0.610 644 R N -0.196 120.038 120.500 -0.443 0.000 2.892 644 R HA 0.687 5.024 4.340 -0.006 0.000 0.265 644 R C -0.715 175.432 176.300 -0.255 0.000 1.025 644 R CA -1.027 54.719 56.100 -0.590 0.000 0.982 644 R CB 2.019 31.775 30.300 -0.906 0.000 1.185 644 R HN 0.861 nan 8.270 nan 0.000 0.484 645 H N -1.629 117.301 119.070 -0.233 0.000 2.806 645 H HA 0.359 4.930 4.556 0.026 0.000 0.367 645 H C -1.050 174.200 175.328 -0.129 0.000 1.136 645 H CA -0.808 55.158 56.048 -0.137 0.000 1.178 645 H CB 1.446 31.164 29.762 -0.074 0.000 1.718 645 H HN 0.330 nan 8.280 nan 0.000 0.540 646 S N 1.497 117.181 115.700 -0.026 0.000 2.552 646 S HA -0.065 4.402 4.470 -0.006 0.000 0.289 646 S C 0.546 175.167 174.600 0.035 0.000 1.304 646 S CA -0.036 58.134 58.200 -0.050 0.000 1.063 646 S CB 0.182 63.363 63.200 -0.031 0.000 0.848 646 S HN 0.618 nan 8.310 nan 0.000 0.499 647 E N 1.998 122.188 120.200 -0.016 0.000 1.924 647 E HA 0.215 4.562 4.350 -0.006 0.000 0.261 647 E C -0.025 176.610 176.600 0.058 0.000 1.088 647 E CA -0.644 55.783 56.400 0.046 0.000 0.909 647 E CB -0.638 29.067 29.700 0.008 0.000 1.112 647 E HN 0.647 nan 8.360 nan 0.000 0.425 648 C N 1.909 121.269 119.300 0.100 0.000 2.859 648 C HA 0.417 4.873 4.460 -0.006 0.000 0.256 648 C C 1.355 176.470 174.990 0.208 0.000 1.660 648 C CA -0.391 58.719 59.018 0.153 0.000 1.755 648 C CB -0.920 26.904 27.740 0.140 0.000 3.127 648 C HN 0.515 nan 8.230 nan 0.000 0.494 649 T N 1.281 115.920 114.554 0.143 0.000 2.737 649 T HA -0.132 4.215 4.350 -0.006 0.000 0.265 649 T C 1.890 176.659 174.700 0.116 0.000 1.038 649 T CA 1.544 63.714 62.100 0.115 0.000 1.144 649 T CB -0.166 68.752 68.868 0.083 0.000 0.866 649 T HN 0.622 nan 8.240 nan 0.000 0.434 650 L N 0.240 121.535 121.223 0.121 0.000 1.970 650 L HA -0.146 4.191 4.340 -0.006 0.000 0.212 650 L C 2.521 179.481 176.870 0.150 0.000 1.071 650 L CA 1.866 56.771 54.840 0.108 0.000 0.751 650 L CB -0.477 41.640 42.059 0.097 0.000 0.889 650 L HN 0.571 nan 8.230 nan 0.000 0.432 651 W N 1.346 122.659 121.300 0.021 0.000 2.302 651 W HA -0.334 4.319 4.660 -0.013 0.000 0.320 651 W C 2.064 178.622 176.519 0.066 0.000 1.241 651 W CA 2.384 59.752 57.345 0.037 0.000 1.264 651 W CB -0.686 28.794 29.460 0.034 0.000 1.154 651 W HN 0.355 nan 8.180 nan 0.000 0.483 652 N N 0.125 118.873 118.700 0.081 0.000 2.104 652 N HA -0.228 4.508 4.740 -0.006 0.000 0.190 652 N C 1.679 177.127 175.510 -0.104 0.000 1.024 652 N CA 1.896 54.916 53.050 -0.050 0.000 0.853 652 N CB -0.419 38.115 38.487 0.079 0.000 1.008 652 N HN 0.309 nan 8.380 nan 0.000 0.424 653 E N 0.770 120.949 120.200 -0.035 0.000 2.051 653 E HA -0.133 4.213 4.350 -0.006 0.000 0.192 653 E C 2.036 178.616 176.600 -0.035 0.000 0.991 653 E CA 0.724 57.109 56.400 -0.025 0.000 0.799 653 E CB -0.048 29.657 29.700 0.009 0.000 0.748 653 E HN 0.334 nan 8.360 nan 0.000 0.449 654 L N 0.949 122.151 121.223 -0.036 0.000 2.083 654 L HA -0.205 4.131 4.340 -0.006 0.000 0.209 654 L C 2.354 179.286 176.870 0.103 0.000 1.083 654 L CA 0.931 55.808 54.840 0.062 0.000 0.752 654 L CB -0.276 41.778 42.059 -0.009 0.000 0.899 654 L HN 0.018 nan 8.230 nan 0.000 0.433 655 K N -0.009 120.261 120.400 -0.218 0.000 2.155 655 K HA -0.016 4.300 4.320 -0.006 0.000 0.203 655 K C 2.160 178.604 176.600 -0.261 0.000 1.052 655 K CA 1.242 57.334 56.287 -0.325 0.000 0.948 655 K CB -0.359 31.802 32.500 -0.566 0.000 0.728 655 K HN 0.254 nan 8.250 nan 0.000 0.448 656 A N 1.482 124.197 122.820 -0.174 0.000 1.972 656 A HA -0.135 4.182 4.320 -0.006 0.000 0.219 656 A C 1.573 179.075 177.584 -0.135 0.000 1.169 656 A CA 1.157 53.116 52.037 -0.131 0.000 0.635 656 A CB -0.192 18.760 19.000 -0.079 0.000 0.810 656 A HN 0.246 nan 8.150 nan 0.000 0.446 657 R N -0.723 119.713 120.500 -0.108 0.000 2.694 657 R HA 0.190 4.527 4.340 -0.006 0.000 0.334 657 R C 0.972 177.146 176.300 -0.210 0.000 1.143 657 R CA 0.223 56.271 56.100 -0.087 0.000 1.073 657 R CB 0.083 30.391 30.300 0.013 0.000 1.366 657 R HN 0.696 nan 8.270 nan 0.000 0.577 658 E N 1.255 121.141 120.200 -0.523 0.000 2.209 658 E HA -0.186 4.161 4.350 -0.006 0.000 0.196 658 E C 1.497 177.599 176.600 -0.830 0.000 0.993 658 E CA 1.699 57.326 56.400 -1.289 0.000 0.819 658 E CB 0.204 29.193 29.700 -1.186 0.000 0.745 658 E HN 0.323 nan 8.360 nan 0.000 0.477 659 S N -0.178 115.278 115.700 -0.407 0.000 2.474 659 S HA -0.118 4.349 4.470 -0.006 0.000 0.235 659 S C 1.338 175.864 174.600 -0.123 0.000 0.997 659 S CA 0.961 59.023 58.200 -0.231 0.000 0.949 659 S CB -0.109 62.999 63.200 -0.152 0.000 0.766 659 S HN 0.344 nan 8.310 nan 0.000 0.517 660 E N -0.569 119.585 120.200 -0.076 0.000 2.474 660 E HA 0.064 4.411 4.350 -0.006 0.000 0.195 660 E C 0.803 177.519 176.600 0.194 0.000 1.039 660 E CA -0.159 56.273 56.400 0.055 0.000 0.881 660 E CB -0.037 29.706 29.700 0.071 0.000 0.970 660 E HN 0.573 nan 8.360 nan 0.000 0.486 661 W N 1.483 122.752 121.300 -0.052 0.000 2.379 661 W HA -0.039 4.615 4.660 -0.009 0.000 0.307 661 W C 2.520 179.019 176.519 -0.035 0.000 1.200 661 W CA 1.047 58.360 57.345 -0.052 0.000 1.297 661 W CB -1.033 28.386 29.460 -0.068 0.000 1.140 661 W HN 0.093 nan 8.180 nan 0.000 0.507 662 A N 0.781 123.721 122.820 0.199 0.000 1.898 662 A HA -0.213 4.104 4.320 -0.006 0.000 0.216 662 A C 1.910 179.540 177.584 0.076 0.000 1.181 662 A CA 1.931 54.037 52.037 0.115 0.000 0.620 662 A CB -0.989 18.052 19.000 0.068 0.000 0.819 662 A HN 0.514 nan 8.150 nan 0.000 0.442 663 E N -0.209 120.030 120.200 0.064 0.000 2.268 663 E HA -0.160 4.187 4.350 -0.006 0.000 0.195 663 E C 0.768 177.393 176.600 0.042 0.000 0.995 663 E CA 1.368 57.794 56.400 0.042 0.000 0.836 663 E CB -0.440 29.278 29.700 0.030 0.000 0.763 663 E HN 0.677 nan 8.360 nan 0.000 0.491 664 N N 0.930 119.666 118.700 0.060 0.000 2.268 664 N HA 0.011 4.747 4.740 -0.006 0.000 0.204 664 N C -0.666 174.863 175.510 0.031 0.000 1.124 664 N CA 0.266 53.340 53.050 0.041 0.000 0.838 664 N CB 0.585 39.099 38.487 0.044 0.000 0.994 664 N HN 0.063 nan 8.380 nan 0.000 0.489 665 D N 0.232 120.658 120.400 0.044 0.000 2.945 665 D HA -0.191 4.446 4.640 -0.006 0.000 0.225 665 D C -0.577 175.737 176.300 0.024 0.000 1.158 665 D CA 0.735 54.757 54.000 0.036 0.000 0.805 665 D CB -1.099 39.715 40.800 0.022 0.000 1.098 665 D HN 0.403 nan 8.370 nan 0.000 0.426 666 I N 0.851 121.436 120.570 0.024 0.000 2.301 666 I HA 0.051 4.218 4.170 -0.006 0.000 0.292 666 I C 1.703 177.826 176.117 0.011 0.000 1.046 666 I CA -0.223 61.049 61.300 -0.048 0.000 1.282 666 I CB 1.033 38.921 38.000 -0.186 0.000 1.409 666 I HN -0.214 nan 8.210 nan 0.000 0.484 667 K N 4.145 124.546 120.400 0.003 0.000 2.288 667 K HA 0.146 4.463 4.320 -0.006 0.000 0.201 667 K C 0.770 177.402 176.600 0.054 0.000 1.048 667 K CA 0.221 56.543 56.287 0.058 0.000 0.956 667 K CB 0.208 32.750 32.500 0.070 0.000 0.746 667 K HN 0.832 nan 8.250 nan 0.000 0.461 668 G N 0.342 109.066 108.800 -0.127 0.000 2.596 668 G HA2 0.415 4.372 3.960 -0.006 0.000 0.296 668 G HA3 0.415 4.372 3.960 -0.006 0.000 0.296 668 G C -1.651 172.747 174.900 -0.836 0.000 1.513 668 G CA -0.837 44.066 45.100 -0.328 0.000 0.851 668 G HN -0.032 nan 8.290 nan 0.000 0.548 669 I N 0.948 120.903 120.570 -1.025 0.000 2.498 669 I HA 0.478 4.645 4.170 -0.006 0.000 0.290 669 I C -1.170 174.605 176.117 -0.569 0.000 1.032 669 I CA -0.894 59.892 61.300 -0.856 0.000 1.073 669 I CB 2.210 39.685 38.000 -0.875 0.000 1.251 669 I HN 0.414 nan 8.210 nan 0.000 0.426 670 Y N 5.286 125.676 120.300 0.150 0.000 2.499 670 Y HA 0.573 5.120 4.550 -0.006 0.000 0.347 670 Y C -0.542 175.295 175.900 -0.104 0.000 0.987 670 Y CA -1.151 56.999 58.100 0.083 0.000 1.044 670 Y CB 1.821 40.276 38.460 -0.008 0.000 1.245 670 Y HN 0.343 nan 8.280 nan 0.000 0.461 671 L N 5.499 126.554 121.223 -0.280 0.000 2.287 671 L HA 0.724 5.060 4.340 -0.006 0.000 0.287 671 L C -0.650 176.063 176.870 -0.263 0.000 1.022 671 L CA -0.604 53.915 54.840 -0.535 0.000 0.814 671 L CB 0.488 41.764 42.059 -1.304 0.000 1.217 671 L HN 0.629 nan 8.230 nan 0.000 0.420 672 I N 2.095 122.566 120.570 -0.165 0.000 3.108 672 I HA 1.023 5.190 4.170 -0.006 0.000 0.312 672 I C 0.662 176.733 176.117 -0.076 0.000 1.095 672 I CA -0.282 60.962 61.300 -0.094 0.000 1.000 672 I CB 1.722 39.689 38.000 -0.055 0.000 1.229 672 I HN 0.847 nan 8.210 nan 0.000 0.454 673 G N 2.745 111.527 108.800 -0.030 0.000 2.552 673 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.265 673 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.265 673 G C 0.202 175.076 174.900 -0.043 0.000 1.234 673 G CA 0.593 45.688 45.100 -0.009 0.000 0.944 673 G HN 0.821 nan 8.290 nan 0.000 0.568 674 D N 0.711 121.077 120.400 -0.057 0.000 2.264 674 D HA 0.108 4.745 4.640 -0.006 0.000 0.208 674 D C 2.677 178.906 176.300 -0.118 0.000 0.966 674 D CA 1.665 55.602 54.000 -0.105 0.000 0.864 674 D CB -0.537 40.166 40.800 -0.162 0.000 0.933 674 D HN 0.787 nan 8.370 nan 0.000 0.499 675 A N 0.830 123.586 122.820 -0.107 0.000 2.015 675 A HA -0.185 4.132 4.320 -0.006 0.000 0.219 675 A C 2.099 179.587 177.584 -0.159 0.000 1.163 675 A CA 1.306 53.274 52.037 -0.116 0.000 0.646 675 A CB -0.303 18.632 19.000 -0.108 0.000 0.806 675 A HN 0.211 nan 8.150 nan 0.000 0.448 676 E N -0.693 119.405 120.200 -0.171 0.000 2.033 676 E HA 0.256 4.602 4.350 -0.006 0.000 0.189 676 E C 0.357 176.891 176.600 -0.111 0.000 0.979 676 E CA 0.833 57.124 56.400 -0.182 0.000 0.802 676 E CB 0.068 29.671 29.700 -0.161 0.000 0.763 676 E HN 0.517 nan 8.360 nan 0.000 0.449 677 A N 0.797 123.564 122.820 -0.088 0.000 2.555 677 A HA 0.446 4.763 4.320 -0.006 0.000 0.297 677 A C -2.828 174.703 177.584 -0.088 0.000 1.060 677 A CA -1.299 50.693 52.037 -0.076 0.000 0.710 677 A CB 1.252 20.220 19.000 -0.053 0.000 1.282 677 A HN -0.070 nan 8.150 nan 0.000 0.399 678 P HA 0.288 nan 4.420 nan 0.000 0.262 678 P C -0.352 176.885 177.300 -0.106 0.000 1.182 678 P CA 0.523 63.528 63.100 -0.158 0.000 0.761 678 P CB 0.305 31.867 31.700 -0.229 0.000 0.795 679 R N 1.933 122.385 120.500 -0.080 0.000 2.781 679 R HA 0.564 4.901 4.340 -0.006 0.000 0.268 679 R C -0.751 175.562 176.300 0.021 0.000 1.047 679 R CA -1.201 54.882 56.100 -0.029 0.000 0.925 679 R CB 0.612 30.911 30.300 -0.003 0.000 1.246 679 R HN 0.109 nan 8.270 nan 0.000 0.456 680 L N 1.452 122.701 121.223 0.043 0.000 2.483 680 L HA 0.097 4.433 4.340 -0.006 0.000 0.275 680 L C 1.713 178.658 176.870 0.125 0.000 1.220 680 L CA 0.019 54.928 54.840 0.116 0.000 0.833 680 L CB 0.301 42.402 42.059 0.070 0.000 1.102 680 L HN 0.597 nan 8.230 nan 0.000 0.490 681 I N 1.569 122.236 120.570 0.161 0.000 2.315 681 I HA -0.321 3.846 4.170 -0.006 0.000 0.251 681 I C 2.495 178.644 176.117 0.052 0.000 1.125 681 I CA 1.492 62.844 61.300 0.087 0.000 1.392 681 I CB -0.308 37.676 38.000 -0.025 0.000 1.065 681 I HN 0.854 nan 8.210 nan 0.000 0.424 682 A N 0.280 123.139 122.820 0.064 0.000 1.930 682 A HA -0.205 4.112 4.320 -0.006 0.000 0.217 682 A C 1.970 179.641 177.584 0.145 0.000 1.175 682 A CA 1.894 53.985 52.037 0.091 0.000 0.627 682 A CB -0.389 18.648 19.000 0.061 0.000 0.815 682 A HN 0.338 nan 8.150 nan 0.000 0.443 683 D N -0.393 120.079 120.400 0.121 0.000 2.249 683 D HA 0.140 4.777 4.640 -0.006 0.000 0.205 683 D C 2.197 178.631 176.300 0.223 0.000 0.962 683 D CA 1.056 55.156 54.000 0.166 0.000 0.860 683 D CB -0.218 40.625 40.800 0.071 0.000 0.955 683 D HN 0.389 nan 8.370 nan 0.000 0.505 684 A N 0.648 123.560 122.820 0.153 0.000 1.883 684 A HA -0.177 4.140 4.320 -0.006 0.000 0.217 684 A C 2.339 180.022 177.584 0.165 0.000 1.186 684 A CA 2.017 54.134 52.037 0.134 0.000 0.624 684 A CB -0.962 18.105 19.000 0.113 0.000 0.822 684 A HN 0.177 nan 8.150 nan 0.000 0.444 685 T N -0.730 113.945 114.554 0.201 0.000 2.720 685 T HA -0.161 4.185 4.350 -0.006 0.000 0.268 685 T C 1.592 176.445 174.700 0.255 0.000 1.037 685 T CA 1.638 63.888 62.100 0.249 0.000 1.144 685 T CB -0.415 68.653 68.868 0.334 0.000 0.864 685 T HN 0.538 nan 8.240 nan 0.000 0.444 686 F N 2.555 122.593 119.950 0.148 0.000 2.186 686 F HA -0.160 4.363 4.527 -0.007 0.000 0.299 686 F C 2.586 178.499 175.800 0.187 0.000 1.090 686 F CA 1.752 59.859 58.000 0.178 0.000 1.307 686 F CB -0.795 38.291 39.000 0.143 0.000 1.019 686 F HN 0.225 nan 8.300 nan 0.000 0.489 687 T N -2.018 112.576 114.554 0.067 0.000 2.777 687 T HA -0.047 4.300 4.350 -0.006 0.000 0.266 687 T C 2.323 176.948 174.700 -0.125 0.000 1.040 687 T CA 1.124 63.182 62.100 -0.070 0.000 1.141 687 T CB -1.606 67.298 68.868 0.061 0.000 0.868 687 T HN 0.323 nan 8.240 nan 0.000 0.444 688 G N 0.444 109.216 108.800 -0.046 0.000 2.440 688 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.218 688 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.218 688 G C 1.393 176.210 174.900 -0.139 0.000 1.154 688 G CA 1.074 46.133 45.100 -0.069 0.000 0.767 688 G HN 0.716 nan 8.290 nan 0.000 0.552 689 H N -0.022 118.924 119.070 -0.205 0.000 2.352 689 H HA 0.024 4.576 4.556 -0.006 0.000 0.299 689 H C 2.612 177.636 175.328 -0.507 0.000 1.097 689 H CA 1.822 57.681 56.048 -0.315 0.000 1.311 689 H CB 0.034 29.639 29.762 -0.261 0.000 1.377 689 H HN 0.270 nan 8.280 nan 0.000 0.504 690 R N 0.218 120.492 120.500 -0.378 0.000 2.062 690 R HA -0.093 4.243 4.340 -0.006 0.000 0.229 690 R C 2.306 178.465 176.300 -0.235 0.000 1.128 690 R CA 1.420 57.333 56.100 -0.312 0.000 0.960 690 R CB -0.158 29.951 30.300 -0.318 0.000 0.855 690 R HN 0.393 nan 8.270 nan 0.000 0.432 691 V N -1.205 118.568 119.914 -0.236 0.000 2.407 691 V HA -0.090 4.026 4.120 -0.006 0.000 0.248 691 V C 2.402 178.323 176.094 -0.288 0.000 1.055 691 V CA 1.646 63.795 62.300 -0.252 0.000 1.049 691 V CB -1.271 30.410 31.823 -0.237 0.000 0.662 691 V HN 0.326 nan 8.190 nan 0.000 0.455 692 A N 0.811 123.445 122.820 -0.311 0.000 1.883 692 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 692 A C 2.407 179.795 177.584 -0.326 0.000 1.186 692 A CA 1.985 53.812 52.037 -0.350 0.000 0.624 692 A CB -0.583 18.184 19.000 -0.387 0.000 0.822 692 A HN 0.500 nan 8.150 nan 0.000 0.444 693 R N -0.217 120.067 120.500 -0.360 0.000 2.148 693 R HA -0.036 4.301 4.340 -0.006 0.000 0.227 693 R C 0.454 176.686 176.300 -0.112 0.000 1.103 693 R CA 1.258 57.193 56.100 -0.276 0.000 0.983 693 R CB -0.204 29.797 30.300 -0.499 0.000 0.874 693 R HN 0.688 nan 8.270 nan 0.000 0.451 694 E N 0.003 120.130 120.200 -0.122 0.000 2.651 694 E HA 0.129 4.475 4.350 -0.006 0.000 0.208 694 E C 0.990 177.508 176.600 -0.137 0.000 0.997 694 E CA -0.230 56.132 56.400 -0.063 0.000 1.020 694 E CB 0.334 30.029 29.700 -0.008 0.000 1.052 694 E HN 0.142 nan 8.360 nan 0.000 0.465 695 I N 1.186 121.644 120.570 -0.186 0.000 2.614 695 I HA -0.166 4.001 4.170 -0.006 0.000 0.258 695 I C 1.260 177.314 176.117 -0.104 0.000 1.189 695 I CA 1.066 62.224 61.300 -0.238 0.000 1.462 695 I CB 0.443 38.248 38.000 -0.324 0.000 1.092 695 I HN 0.002 nan 8.210 nan 0.000 0.442 696 E N 1.089 121.276 120.200 -0.022 0.000 2.465 696 E HA 0.083 4.429 4.350 -0.006 0.000 0.191 696 E C 0.177 176.794 176.600 0.028 0.000 1.053 696 E CA 0.128 56.552 56.400 0.040 0.000 0.869 696 E CB 0.001 29.752 29.700 0.086 0.000 0.977 696 E HN 0.480 nan 8.360 nan 0.000 0.483 697 E N 0.034 120.231 120.200 -0.004 0.000 2.312 697 E HA 0.293 4.640 4.350 -0.006 0.000 0.259 697 E C 1.059 177.672 176.600 0.022 0.000 1.122 697 E CA -0.098 56.307 56.400 0.010 0.000 0.922 697 E CB 0.922 30.622 29.700 -0.001 0.000 1.109 697 E HN -0.033 nan 8.360 nan 0.000 0.442 698 A N 1.676 124.517 122.820 0.034 0.000 1.883 698 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 698 A C 1.082 178.707 177.584 0.069 0.000 1.186 698 A CA 1.679 53.748 52.037 0.052 0.000 0.624 698 A CB -0.146 18.882 19.000 0.046 0.000 0.822 698 A HN 0.439 nan 8.150 nan 0.000 0.444 699 N N -1.308 117.422 118.700 0.050 0.000 2.690 699 N HA 0.332 5.069 4.740 -0.006 0.000 0.255 699 N C -2.698 172.808 175.510 -0.006 0.000 1.195 699 N CA -2.025 51.066 53.050 0.069 0.000 0.790 699 N CB 1.183 39.721 38.487 0.085 0.000 1.216 699 N HN -0.131 nan 8.380 nan 0.000 0.528 700 P HA -0.109 nan 4.420 nan 0.000 0.226 700 P C 1.020 178.173 177.300 -0.245 0.000 1.146 700 P CA 0.815 63.720 63.100 -0.324 0.000 0.773 700 P CB 0.491 31.718 31.700 -0.787 0.000 0.772 701 Q N -0.589 119.174 119.800 -0.061 0.000 2.230 701 Q HA -0.007 4.329 4.340 -0.006 0.000 0.202 701 Q C 0.312 176.332 176.000 0.034 0.000 0.963 701 Q CA 1.133 56.966 55.803 0.051 0.000 0.866 701 Q CB -0.253 28.601 28.738 0.194 0.000 0.931 701 Q HN 0.150 nan 8.270 nan 0.000 0.452 702 I N 0.630 121.221 120.570 0.036 0.000 2.436 702 I HA 0.455 4.622 4.170 -0.006 0.000 0.289 702 I C -0.695 175.449 176.117 0.045 0.000 1.010 702 I CA -0.871 60.458 61.300 0.048 0.000 1.098 702 I CB 1.549 39.581 38.000 0.053 0.000 1.266 702 I HN 0.109 nan 8.210 nan 0.000 0.434 703 A N 7.123 129.988 122.820 0.076 0.000 2.520 703 A HA 0.362 4.679 4.320 -0.006 0.000 0.235 703 A C 0.300 177.922 177.584 0.064 0.000 1.065 703 A CA -0.073 52.024 52.037 0.101 0.000 0.764 703 A CB -0.215 18.890 19.000 0.176 0.000 1.002 703 A HN 0.738 nan 8.150 nan 0.000 0.502 704 I N -0.200 120.410 120.570 0.066 0.000 2.662 704 I HA 0.508 4.675 4.170 -0.006 0.000 0.291 704 I C -2.303 173.807 176.117 -0.012 0.000 1.046 704 I CA -2.171 59.145 61.300 0.026 0.000 1.361 704 I CB 0.076 38.099 38.000 0.038 0.000 1.429 704 I HN 0.315 nan 8.210 nan 0.000 0.558 705 P HA 0.065 nan 4.420 nan 0.000 0.265 705 P C -1.291 175.899 177.300 -0.183 0.000 1.187 705 P CA 0.392 63.354 63.100 -0.229 0.000 0.766 705 P CB 0.106 31.690 31.700 -0.194 0.000 0.820 706 Y N -0.853 119.399 120.300 -0.079 0.000 2.488 706 Y HA 0.517 5.064 4.550 -0.006 0.000 0.325 706 Y C 0.419 176.255 175.900 -0.107 0.000 1.204 706 Y CA -1.623 56.399 58.100 -0.130 0.000 1.229 706 Y CB 0.663 39.017 38.460 -0.177 0.000 1.274 706 Y HN 0.106 nan 8.280 nan 0.000 0.493 707 K N 2.178 122.628 120.400 0.083 0.000 2.451 707 K HA 0.190 4.507 4.320 -0.006 0.000 0.280 707 K C -0.537 176.193 176.600 0.216 0.000 1.020 707 K CA -0.002 56.313 56.287 0.046 0.000 1.008 707 K CB 0.436 32.852 32.500 -0.140 0.000 0.917 707 K HN 0.669 nan 8.250 nan 0.000 0.478 708 R N 1.885 122.482 120.500 0.162 0.000 2.474 708 R HA 0.130 4.467 4.340 -0.006 0.000 0.295 708 R C -0.246 176.155 176.300 0.168 0.000 0.980 708 R CA -0.395 55.817 56.100 0.186 0.000 0.934 708 R CB 1.170 31.536 30.300 0.111 0.000 1.101 708 R HN 0.546 nan 8.270 nan 0.000 0.469 709 E N 1.988 122.279 120.200 0.152 0.000 2.884 709 E HA 0.153 4.500 4.350 -0.006 0.000 0.221 709 E C -0.854 175.789 176.600 0.072 0.000 1.137 709 E CA -0.170 56.297 56.400 0.113 0.000 1.160 709 E CB 1.280 31.037 29.700 0.095 0.000 1.385 709 E HN 0.456 nan 8.360 nan 0.000 0.442 710 T N 1.066 115.661 114.554 0.068 0.000 2.885 710 T HA 0.335 4.681 4.350 -0.006 0.000 0.285 710 T C 0.329 175.060 174.700 0.053 0.000 1.019 710 T CA -0.623 61.508 62.100 0.052 0.000 1.010 710 T CB 1.849 70.747 68.868 0.050 0.000 1.022 710 T HN 0.297 nan 8.240 nan 0.000 0.466 711 I N 2.186 122.787 120.570 0.053 0.000 2.872 711 I HA 0.350 4.517 4.170 -0.006 0.000 0.291 711 I C 0.245 176.406 176.117 0.074 0.000 1.216 711 I CA -0.189 61.150 61.300 0.065 0.000 1.424 711 I CB 0.311 38.359 38.000 0.081 0.000 1.351 711 I HN 0.726 nan 8.210 nan 0.000 0.592 712 A N 8.812 131.666 122.820 0.055 0.000 2.249 712 A HA 0.155 4.472 4.320 -0.006 0.000 0.314 712 A C -0.364 177.257 177.584 0.063 0.000 1.290 712 A CA -0.633 51.437 52.037 0.055 0.000 0.893 712 A CB 0.210 19.214 19.000 0.008 0.000 1.165 712 A HN 0.912 nan 8.150 nan 0.000 0.530 713 W N 3.287 124.534 121.300 -0.088 0.000 2.443 713 W HA 0.275 4.932 4.660 -0.005 0.000 0.335 713 W C 0.745 177.070 176.519 -0.322 0.000 1.382 713 W CA 1.812 59.081 57.345 -0.126 0.000 1.305 713 W CB 0.240 29.670 29.460 -0.050 0.000 1.283 713 W HN 1.339 nan 8.180 nan 0.000 0.567 714 G N 3.475 111.510 108.800 -1.276 0.000 2.255 714 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.196 714 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.196 714 G C -0.168 173.985 174.900 -1.245 0.000 0.998 714 G CA 0.020 43.940 45.100 -1.966 0.000 0.656 714 G HN 0.526 nan 8.290 nan 0.000 0.490 715 T N 3.964 118.149 114.554 -0.615 0.000 2.864 715 T HA 0.593 4.939 4.350 -0.006 0.000 0.310 715 T C -2.500 172.130 174.700 -0.118 0.000 1.040 715 T CA -0.840 61.092 62.100 -0.281 0.000 0.977 715 T CB 2.775 71.549 68.868 -0.156 0.000 0.976 715 T HN 0.237 nan 8.240 nan 0.000 0.459 716 P HA 0.136 nan 4.420 nan 0.000 0.275 716 P C 0.675 178.021 177.300 0.078 0.000 1.227 716 P CA -0.388 62.755 63.100 0.072 0.000 0.781 716 P CB 1.088 32.846 31.700 0.096 0.000 0.906 717 H N 2.549 121.631 119.070 0.021 0.000 2.357 717 H HA -0.021 4.532 4.556 -0.005 0.000 0.301 717 H C 0.436 175.771 175.328 0.011 0.000 1.082 717 H CA 0.648 56.702 56.048 0.010 0.000 1.342 717 H CB 0.201 29.971 29.762 0.014 0.000 1.389 717 H HN 0.226 nan 8.280 nan 0.000 0.511 718 M N 2.965 122.601 119.600 0.059 0.000 2.268 718 M HA 0.162 4.639 4.480 -0.006 0.000 0.349 718 M C -2.419 173.861 176.300 -0.033 0.000 1.485 718 M CA -2.125 53.174 55.300 -0.002 0.000 1.094 718 M CB 0.767 33.402 32.600 0.059 0.000 1.843 718 M HN -0.107 nan 8.290 nan 0.000 0.460 719 P HA 0.237 nan 4.420 nan 0.000 0.261 719 P C 0.517 177.806 177.300 -0.019 0.000 1.203 719 P CA 0.812 63.884 63.100 -0.048 0.000 0.767 719 P CB 0.220 31.886 31.700 -0.057 0.000 0.785 720 G N 2.314 111.108 108.800 -0.009 0.000 2.157 720 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.239 720 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.239 720 G C 0.562 175.466 174.900 0.007 0.000 0.982 720 G CA -0.278 44.821 45.100 -0.001 0.000 0.650 720 G HN 0.848 nan 8.290 nan 0.000 0.527 721 G N -0.623 108.188 108.800 0.018 0.000 2.588 721 G HA2 0.479 4.435 3.960 -0.006 0.000 0.281 721 G HA3 0.479 4.435 3.960 -0.006 0.000 0.281 721 G C -0.186 174.728 174.900 0.023 0.000 1.236 721 G CA 0.021 45.135 45.100 0.022 0.000 0.969 721 G HN 0.414 nan 8.290 nan 0.000 0.504 722 N N -0.662 118.031 118.700 -0.010 0.000 2.421 722 N HA 0.315 5.052 4.740 -0.006 0.000 0.285 722 N C 0.468 175.926 175.510 -0.087 0.000 1.027 722 N CA -1.074 51.925 53.050 -0.085 0.000 0.918 722 N CB 1.360 39.758 38.487 -0.148 0.000 1.152 722 N HN 0.344 nan 8.380 nan 0.000 0.485 723 F N 1.105 120.962 119.950 -0.155 0.000 2.746 723 F HA 0.490 5.014 4.527 -0.006 0.000 0.297 723 F C 0.505 176.176 175.800 -0.216 0.000 1.113 723 F CA -0.390 57.484 58.000 -0.211 0.000 1.367 723 F CB -0.033 38.733 39.000 -0.389 0.000 1.111 723 F HN 0.106 nan 8.300 nan 0.000 0.590 724 K N 1.863 121.679 120.400 -0.973 0.000 2.258 724 K HA 0.295 4.611 4.320 -0.006 0.000 0.264 724 K C 0.084 176.555 176.600 -0.214 0.000 1.007 724 K CA -0.481 55.451 56.287 -0.590 0.000 0.941 724 K CB 0.989 33.115 32.500 -0.623 0.000 0.966 724 K HN 0.149 nan 8.250 nan 0.000 0.480 725 I N 2.809 123.331 120.570 -0.079 0.000 2.821 725 I HA -0.137 4.030 4.170 -0.006 0.000 0.294 725 I C 0.089 176.021 176.117 -0.309 0.000 1.210 725 I CA 1.066 62.244 61.300 -0.203 0.000 1.430 725 I CB 0.026 37.885 38.000 -0.235 0.000 1.356 725 I HN 0.477 nan 8.210 nan 0.000 0.563 726 E N 6.221 126.207 120.200 -0.356 0.000 2.283 726 E HA 0.342 4.689 4.350 -0.006 0.000 0.258 726 E C -1.552 174.876 176.600 -0.285 0.000 0.893 726 E CA -0.738 55.496 56.400 -0.276 0.000 0.798 726 E CB 1.532 31.144 29.700 -0.146 0.000 1.242 726 E HN 0.305 nan 8.360 nan 0.000 0.414 727 Y N 1.427 121.726 120.300 -0.001 0.000 2.299 727 Y HA 0.199 4.745 4.550 -0.006 0.000 0.326 727 Y C 0.657 176.555 175.900 -0.003 0.000 1.164 727 Y CA -0.689 57.411 58.100 0.000 0.000 1.234 727 Y CB 0.887 39.348 38.460 0.001 0.000 1.219 727 Y HN 0.185 nan 8.280 nan 0.000 0.497 728 K N 3.888 124.388 120.400 0.166 0.000 2.150 728 K HA 0.372 4.689 4.320 -0.006 0.000 0.261 728 K C -0.565 176.080 176.600 0.075 0.000 1.127 728 K CA -0.284 56.055 56.287 0.087 0.000 0.989 728 K CB -0.062 32.473 32.500 0.060 0.000 1.475 728 K HN 0.518 nan 8.250 nan 0.000 0.391 729 V N 0.000 119.955 119.914 0.068 0.000 2.409 729 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 729 V CA 0.000 62.325 62.300 0.042 0.000 1.235 729 V CB 0.000 31.849 31.823 0.044 0.000 1.184 729 V HN 0.000 nan 8.190 nan 0.000 0.556