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 3lvv_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLALGTPLQ WFESRTYNEH IRDEGIEQLL YIFQAAGKRD NDPLFWGDEL DATA SEQUENCE EYMVVDFDDK ERNSMLDVCH DKILTELNME DSSLCEANDV SFHPEYGRYM DATA SEQUENCE LEATPASPYL NYVGSYVEVN MQKRRAIAEY KLSEYARQDS KNNLHVGSRS DATA SEQUENCE VPLTLTVFPR MGCPDFINIK DPWNHKNAAS RSLFLPDEVI NRHVRFPNLT DATA SEQUENCE ASIRTRRGEK VCMNVPMYKD IATPETDDSI YDRDWFLPED KEAKLASKPG DATA SEQUENCE FIYMDSMGFG MGCSCLQVTF QAPNINKARY LYDALVNFAP IMLAFSAAAP DATA SEQUENCE AFKGWLADQD VRWNVISGAV DDRTPKERGV APLLPKYNKN GFGGIAKDVQ DATA SEQUENCE DKVLEIPKSR YSSVDLFLGG SKFFNRTYND TNVPINEKVL GRLLENDKAP DATA SEQUENCE LDYDLAKHFA HLYIRDPVST FEELLNQDNK TSSNHFENIQ STNWQTLRFK DATA SEQUENCE PPTQQATPDK KDSPGWRVEF RPFEVQLLDF ENAAYSVLIY LIVDSILTFS DATA SEQUENCE DNINAYIHMS KVWENMKIAH HRDAILFEKF HWKKSFRNDT DVETEDYSIS DATA SEQUENCE EIFHNPENGI FPQFVTPILC QKGFVTKDWK ELKHSSKHER LYYYLKLISD DATA SEQUENCE RASGELPTTA KFFRNFVLQH PDYKHDSKIS KSINYDLLST CDRLTHLDDS DATA SEQUENCE KGELTSFLGA EIAEYVKKNK PS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.988 174.900 0.147 0.000 0.946 2 G CA 0.000 45.208 45.100 0.180 0.000 0.502 3 L N 2.107 123.404 121.223 0.123 0.000 2.540 3 L HA 0.126 4.469 4.340 0.006 0.000 0.276 3 L C 0.752 177.652 176.870 0.049 0.000 1.212 3 L CA -0.034 54.861 54.840 0.093 0.000 0.893 3 L CB 0.439 42.592 42.059 0.158 0.000 1.138 3 L HN 0.395 nan 8.230 nan 0.000 0.491 4 L N 4.156 125.346 121.223 -0.055 0.000 2.455 4 L HA 0.119 4.463 4.340 0.006 0.000 0.272 4 L C 0.898 177.845 176.870 0.127 0.000 1.174 4 L CA -0.295 54.541 54.840 -0.008 0.000 0.869 4 L CB 0.527 42.528 42.059 -0.096 0.000 1.130 4 L HN 0.707 nan 8.230 nan 0.000 0.474 5 A N 3.954 126.834 122.820 0.099 0.000 2.429 5 A HA 0.300 4.624 4.320 0.006 0.000 0.242 5 A C -0.210 177.461 177.584 0.144 0.000 1.088 5 A CA -0.333 51.769 52.037 0.109 0.000 0.784 5 A CB 0.259 19.305 19.000 0.076 0.000 1.038 5 A HN 0.599 nan 8.150 nan 0.000 0.501 6 L N 0.367 121.641 121.223 0.086 0.000 2.439 6 L HA 0.629 4.972 4.340 0.006 0.000 0.261 6 L C 0.771 177.622 176.870 -0.032 0.000 1.153 6 L CA 1.395 56.246 54.840 0.018 0.000 0.808 6 L CB 1.358 43.406 42.059 -0.020 0.000 1.126 6 L HN 0.974 nan 8.230 nan 0.000 0.460 7 G N 0.054 108.685 108.800 -0.282 0.000 2.559 7 G HA2 0.464 4.428 3.960 0.006 0.000 0.291 7 G HA3 0.464 4.428 3.960 0.006 0.000 0.291 7 G C -1.633 172.869 174.900 -0.662 0.000 1.424 7 G CA -0.530 44.227 45.100 -0.571 0.000 0.786 7 G HN 0.358 nan 8.290 nan 0.000 0.485 8 T N 3.220 117.454 114.554 -0.534 0.000 2.893 8 T HA 0.554 4.908 4.350 0.006 0.000 0.324 8 T C -2.520 172.004 174.700 -0.293 0.000 1.082 8 T CA -0.962 60.941 62.100 -0.328 0.000 0.983 8 T CB 1.719 70.504 68.868 -0.139 0.000 1.005 8 T HN 0.409 nan 8.240 nan 0.000 0.475 9 P HA 0.265 nan 4.420 nan 0.000 0.274 9 P C -0.521 176.833 177.300 0.091 0.000 1.231 9 P CA -0.534 62.579 63.100 0.021 0.000 0.790 9 P CB 1.043 32.784 31.700 0.068 0.000 0.951 10 L N 2.509 123.833 121.223 0.167 0.000 2.307 10 L HA 0.265 4.609 4.340 0.006 0.000 0.282 10 L C 1.053 178.017 176.870 0.157 0.000 1.051 10 L CA -0.782 54.143 54.840 0.140 0.000 0.804 10 L CB 0.817 42.965 42.059 0.148 0.000 1.197 10 L HN 0.307 nan 8.230 nan 0.000 0.431 11 Q N 1.502 121.386 119.800 0.139 0.000 2.317 11 Q HA -0.045 4.299 4.340 0.006 0.000 0.229 11 Q C 0.718 176.820 176.000 0.170 0.000 0.984 11 Q CA -0.092 55.803 55.803 0.152 0.000 0.911 11 Q CB 1.084 29.899 28.738 0.129 0.000 1.217 11 Q HN 0.728 nan 8.270 nan 0.000 0.501 12 W N 1.573 122.844 121.300 -0.048 0.000 2.318 12 W HA -0.253 4.413 4.660 0.011 0.000 0.313 12 W C 0.857 177.376 176.519 -0.000 0.000 1.221 12 W CA 1.248 58.541 57.345 -0.086 0.000 1.266 12 W CB -0.109 29.197 29.460 -0.257 0.000 1.150 12 W HN 0.571 nan 8.180 nan 0.000 0.496 13 F N 1.457 121.410 119.950 0.004 0.000 2.269 13 F HA -0.163 4.366 4.527 0.004 0.000 0.301 13 F C 2.151 177.856 175.800 -0.159 0.000 1.082 13 F CA 1.674 59.594 58.000 -0.132 0.000 1.360 13 F CB -1.095 37.925 39.000 0.033 0.000 1.041 13 F HN -0.096 nan 8.300 nan 0.000 0.512 14 E N -1.006 119.258 120.200 0.107 0.000 2.340 14 E HA -0.026 4.328 4.350 0.006 0.000 0.194 14 E C 2.218 178.864 176.600 0.076 0.000 0.996 14 E CA 0.917 57.370 56.400 0.087 0.000 0.869 14 E CB -0.159 29.617 29.700 0.127 0.000 0.835 14 E HN 0.288 nan 8.360 nan 0.000 0.493 15 S N 0.246 115.947 115.700 0.003 0.000 2.497 15 S HA -0.028 4.446 4.470 0.006 0.000 0.221 15 S C 1.954 176.503 174.600 -0.086 0.000 1.037 15 S CA 0.047 58.305 58.200 0.097 0.000 0.920 15 S CB -0.126 63.151 63.200 0.128 0.000 0.800 15 S HN 0.239 nan 8.310 nan 0.000 0.505 16 R N 1.898 122.075 120.500 -0.538 0.000 2.170 16 R HA -0.133 4.211 4.340 0.006 0.000 0.242 16 R C 2.126 178.218 176.300 -0.347 0.000 1.145 16 R CA 2.021 57.655 56.100 -0.776 0.000 0.984 16 R CB -1.873 27.580 30.300 -1.411 0.000 0.869 16 R HN 0.579 nan 8.270 nan 0.000 0.455 17 T N -2.066 112.299 114.554 -0.314 0.000 3.007 17 T HA -0.132 4.222 4.350 0.006 0.000 0.270 17 T C 0.962 175.416 174.700 -0.411 0.000 1.107 17 T CA 0.767 62.641 62.100 -0.378 0.000 1.118 17 T CB -0.285 68.302 68.868 -0.468 0.000 0.889 17 T HN 0.521 nan 8.240 nan 0.000 0.506 18 Y N 1.161 121.437 120.300 -0.040 0.000 2.493 18 Y HA 0.418 4.968 4.550 -0.000 0.000 0.275 18 Y C 1.916 177.852 175.900 0.060 0.000 1.183 18 Y CA -0.945 57.180 58.100 0.041 0.000 1.258 18 Y CB -0.461 38.050 38.460 0.085 0.000 1.108 18 Y HN 0.127 nan 8.280 nan 0.000 0.521 19 N N 0.957 119.724 118.700 0.112 0.000 2.043 19 N HA -0.210 4.534 4.740 0.006 0.000 0.193 19 N C 1.843 177.413 175.510 0.100 0.000 1.037 19 N CA 1.621 54.730 53.050 0.100 0.000 0.851 19 N CB -0.215 38.319 38.487 0.078 0.000 1.027 19 N HN 0.372 nan 8.380 nan 0.000 0.422 20 E N -0.048 120.206 120.200 0.090 0.000 2.106 20 E HA -0.171 4.183 4.350 0.006 0.000 0.192 20 E C 1.904 178.555 176.600 0.085 0.000 0.984 20 E CA 1.001 57.452 56.400 0.084 0.000 0.806 20 E CB -0.246 29.494 29.700 0.066 0.000 0.750 20 E HN 0.515 nan 8.360 nan 0.000 0.458 21 H N -0.113 118.980 119.070 0.038 0.000 2.319 21 H HA -0.090 4.472 4.556 0.010 0.000 0.299 21 H C 1.897 177.171 175.328 -0.090 0.000 1.092 21 H CA 2.306 58.364 56.048 0.017 0.000 1.302 21 H CB -0.317 29.508 29.762 0.105 0.000 1.373 21 H HN 0.226 nan 8.280 nan 0.000 0.497 22 I N 0.116 120.555 120.570 -0.218 0.000 2.142 22 I HA -0.270 3.903 4.170 0.006 0.000 0.240 22 I C 2.786 178.782 176.117 -0.202 0.000 1.078 22 I CA 1.422 62.487 61.300 -0.391 0.000 1.343 22 I CB -0.315 37.651 38.000 -0.057 0.000 1.046 22 I HN 0.274 nan 8.210 nan 0.000 0.405 23 R N 0.583 121.091 120.500 0.014 0.000 2.094 23 R HA -0.208 4.136 4.340 0.006 0.000 0.239 23 R C 2.003 178.380 176.300 0.127 0.000 1.137 23 R CA 2.030 58.274 56.100 0.240 0.000 0.943 23 R CB -0.562 29.906 30.300 0.280 0.000 0.850 23 R HN 0.374 nan 8.270 nan 0.000 0.433 24 D N 0.383 120.775 120.400 -0.013 0.000 2.092 24 D HA -0.157 4.487 4.640 0.006 0.000 0.193 24 D C 1.909 178.158 176.300 -0.086 0.000 0.994 24 D CA 1.203 55.170 54.000 -0.055 0.000 0.828 24 D CB -0.215 40.557 40.800 -0.048 0.000 0.963 24 D HN 0.202 nan 8.370 nan 0.000 0.450 25 E N 0.096 120.175 120.200 -0.202 0.000 2.150 25 E HA -0.055 4.299 4.350 0.006 0.000 0.193 25 E C 2.192 178.804 176.600 0.019 0.000 0.985 25 E CA 0.842 57.151 56.400 -0.152 0.000 0.814 25 E CB -0.385 29.078 29.700 -0.395 0.000 0.752 25 E HN 0.344 nan 8.360 nan 0.000 0.466 26 G N 1.449 110.291 108.800 0.070 0.000 2.403 26 G HA2 -0.162 3.802 3.960 0.006 0.000 0.216 26 G HA3 -0.162 3.802 3.960 0.006 0.000 0.216 26 G C 1.604 176.617 174.900 0.188 0.000 1.154 26 G CA 0.086 45.357 45.100 0.284 0.000 0.784 26 G HN 0.108 nan 8.290 nan 0.000 0.538 27 I N 1.371 121.953 120.570 0.021 0.000 2.179 27 I HA -0.094 4.080 4.170 0.006 0.000 0.242 27 I C 2.629 178.656 176.117 -0.149 0.000 1.088 27 I CA 1.062 62.250 61.300 -0.186 0.000 1.357 27 I CB -0.827 36.997 38.000 -0.294 0.000 1.051 27 I HN 0.182 nan 8.210 nan 0.000 0.409 28 E N 0.626 120.776 120.200 -0.082 0.000 2.085 28 E HA -0.244 4.110 4.350 0.006 0.000 0.194 28 E C 2.129 178.739 176.600 0.016 0.000 0.994 28 E CA 1.183 57.539 56.400 -0.074 0.000 0.801 28 E CB -0.402 29.307 29.700 0.014 0.000 0.743 28 E HN 0.608 nan 8.360 nan 0.000 0.453 29 Q N 0.026 119.891 119.800 0.108 0.000 2.050 29 Q HA -0.124 4.219 4.340 0.006 0.000 0.202 29 Q C 2.316 178.325 176.000 0.015 0.000 0.980 29 Q CA 0.903 56.806 55.803 0.166 0.000 0.840 29 Q CB -0.221 28.621 28.738 0.174 0.000 0.898 29 Q HN 0.135 nan 8.270 nan 0.000 0.424 30 L N 0.858 121.980 121.223 -0.170 0.000 2.012 30 L HA -0.204 4.139 4.340 0.006 0.000 0.210 30 L C 1.968 178.789 176.870 -0.082 0.000 1.073 30 L CA 1.658 56.274 54.840 -0.373 0.000 0.748 30 L CB -0.563 41.113 42.059 -0.638 0.000 0.891 30 L HN 0.218 nan 8.230 nan 0.000 0.431 31 L N -1.854 119.288 121.223 -0.135 0.000 2.013 31 L HA -0.302 4.042 4.340 0.006 0.000 0.212 31 L C 2.549 179.368 176.870 -0.084 0.000 1.073 31 L CA 1.621 56.377 54.840 -0.139 0.000 0.753 31 L CB -0.948 40.935 42.059 -0.293 0.000 0.890 31 L HN 0.263 nan 8.230 nan 0.000 0.432 32 Y N -0.139 120.166 120.300 0.009 0.000 2.207 32 Y HA -0.255 4.299 4.550 0.006 0.000 0.287 32 Y C 2.430 178.341 175.900 0.017 0.000 1.156 32 Y CA 1.276 59.385 58.100 0.014 0.000 1.182 32 Y CB -0.604 37.853 38.460 -0.005 0.000 0.979 32 Y HN 0.115 nan 8.280 nan 0.000 0.521 33 I N -1.667 118.974 120.570 0.120 0.000 2.179 33 I HA -0.318 3.856 4.170 0.006 0.000 0.242 33 I C 1.945 178.105 176.117 0.072 0.000 1.088 33 I CA 1.389 62.687 61.300 -0.003 0.000 1.357 33 I CB -0.489 37.395 38.000 -0.193 0.000 1.051 33 I HN 0.069 nan 8.210 nan 0.000 0.409 34 F N 0.743 120.757 119.950 0.107 0.000 2.102 34 F HA -0.264 4.266 4.527 0.006 0.000 0.298 34 F C 2.799 178.678 175.800 0.133 0.000 1.105 34 F CA 1.795 59.913 58.000 0.197 0.000 1.239 34 F CB -0.511 38.539 39.000 0.084 0.000 0.991 34 F HN 0.083 nan 8.300 nan 0.000 0.474 35 Q N 0.132 120.086 119.800 0.256 0.000 2.135 35 Q HA -0.217 4.127 4.340 0.006 0.000 0.204 35 Q C 2.177 178.271 176.000 0.156 0.000 0.981 35 Q CA 1.699 57.602 55.803 0.167 0.000 0.856 35 Q CB -0.207 28.606 28.738 0.125 0.000 0.902 35 Q HN 0.408 nan 8.270 nan 0.000 0.425 36 A N -0.357 122.553 122.820 0.150 0.000 1.935 36 A HA 0.220 4.544 4.320 0.006 0.000 0.214 36 A C 1.834 179.480 177.584 0.103 0.000 1.178 36 A CA 1.145 53.245 52.037 0.106 0.000 0.640 36 A CB -0.100 18.943 19.000 0.072 0.000 0.825 36 A HN 0.463 nan 8.150 nan 0.000 0.447 37 A N -1.516 121.386 122.820 0.137 0.000 2.456 37 A HA 0.467 4.791 4.320 0.006 0.000 0.237 37 A C 1.984 179.819 177.584 0.418 0.000 1.217 37 A CA 1.016 53.157 52.037 0.174 0.000 0.962 37 A CB -0.650 18.336 19.000 -0.022 0.000 1.079 37 A HN 0.654 nan 8.150 nan 0.000 0.536 38 G N 0.966 109.989 108.800 0.373 0.000 2.550 38 G HA2 -0.260 3.704 3.960 0.006 0.000 0.222 38 G HA3 -0.260 3.704 3.960 0.006 0.000 0.222 38 G C 1.253 176.246 174.900 0.155 0.000 1.113 38 G CA 1.208 46.474 45.100 0.278 0.000 0.748 38 G HN 0.525 nan 8.290 nan 0.000 0.585 39 K N 0.068 120.568 120.400 0.166 0.000 2.455 39 K HA 0.196 4.520 4.320 0.006 0.000 0.206 39 K C 0.578 177.252 176.600 0.123 0.000 1.027 39 K CA -0.471 55.879 56.287 0.105 0.000 1.113 39 K CB 0.619 33.167 32.500 0.080 0.000 0.850 39 K HN 0.147 nan 8.250 nan 0.000 0.503 40 R N 1.521 122.141 120.500 0.201 0.000 2.697 40 R HA 0.001 4.345 4.340 0.006 0.000 0.265 40 R C -0.225 176.162 176.300 0.143 0.000 1.009 40 R CA 0.788 57.000 56.100 0.186 0.000 1.099 40 R CB 0.275 30.737 30.300 0.270 0.000 0.965 40 R HN 0.057 nan 8.270 nan 0.000 0.428 41 D N -0.257 120.205 120.400 0.104 0.000 2.599 41 D HA 0.154 4.798 4.640 0.006 0.000 0.252 41 D C -0.719 175.615 176.300 0.058 0.000 1.232 41 D CA -0.662 53.383 54.000 0.075 0.000 0.819 41 D CB 1.002 41.831 40.800 0.048 0.000 1.401 41 D HN 0.541 nan 8.370 nan 0.000 0.429 42 N N 0.405 119.130 118.700 0.042 0.000 2.681 42 N HA -0.186 4.557 4.740 0.006 0.000 0.250 42 N C -1.011 174.510 175.510 0.017 0.000 1.133 42 N CA 0.746 53.810 53.050 0.022 0.000 0.732 42 N CB -0.573 37.922 38.487 0.014 0.000 1.107 42 N HN 0.355 nan 8.380 nan 0.000 0.559 43 D N 0.613 121.038 120.400 0.041 0.000 2.488 43 D HA 0.081 4.725 4.640 0.006 0.000 0.238 43 D C -1.895 174.385 176.300 -0.033 0.000 1.138 43 D CA -0.574 53.441 54.000 0.024 0.000 0.873 43 D CB 0.406 41.258 40.800 0.087 0.000 1.183 43 D HN 0.155 nan 8.370 nan 0.000 0.458 44 P HA 0.037 nan 4.420 nan 0.000 0.272 44 P C 0.049 177.239 177.300 -0.184 0.000 1.230 44 P CA -0.656 62.281 63.100 -0.271 0.000 0.788 44 P CB 0.510 31.805 31.700 -0.676 0.000 0.949 45 L N 2.790 123.985 121.223 -0.046 0.000 2.423 45 L HA 0.299 4.643 4.340 0.006 0.000 0.249 45 L C -0.908 176.185 176.870 0.371 0.000 1.276 45 L CA -0.332 54.618 54.840 0.184 0.000 1.199 45 L CB -2.156 40.040 42.059 0.227 0.000 1.407 45 L HN 0.058 nan 8.230 nan 0.000 0.410 46 F N 3.171 123.323 119.950 0.337 0.000 2.459 46 F HA 0.422 4.953 4.527 0.007 0.000 0.346 46 F C 0.464 176.533 175.800 0.448 0.000 1.128 46 F CA -0.329 57.857 58.000 0.309 0.000 1.268 46 F CB 0.358 39.443 39.000 0.140 0.000 1.161 46 F HN 0.443 nan 8.300 nan 0.000 0.583 47 W N 0.842 122.313 121.300 0.284 0.000 3.005 47 W HA 0.710 5.374 4.660 0.006 0.000 0.343 47 W C -1.043 175.427 176.519 -0.082 0.000 1.243 47 W CA -1.725 55.652 57.345 0.052 0.000 1.186 47 W CB 1.208 30.736 29.460 0.114 0.000 1.453 47 W HN 0.810 nan 8.180 nan 0.000 0.575 48 G N 1.042 109.721 108.800 -0.201 0.000 2.601 48 G HA2 0.423 4.387 3.960 0.006 0.000 0.291 48 G HA3 0.423 4.387 3.960 0.006 0.000 0.291 48 G C -1.798 173.018 174.900 -0.141 0.000 1.456 48 G CA -0.733 44.066 45.100 -0.503 0.000 0.804 48 G HN 0.760 nan 8.290 nan 0.000 0.499 49 D N -0.626 119.730 120.400 -0.074 0.000 2.326 49 D HA 0.505 5.149 4.640 0.006 0.000 0.248 49 D C -0.808 175.496 176.300 0.006 0.000 1.001 49 D CA -0.454 53.583 54.000 0.060 0.000 0.961 49 D CB 2.829 43.714 40.800 0.141 0.000 1.183 49 D HN 0.337 nan 8.370 nan 0.000 0.502 50 E N 0.333 120.568 120.200 0.057 0.000 2.165 50 E HA 0.423 4.777 4.350 0.006 0.000 0.266 50 E C -0.760 175.858 176.600 0.030 0.000 0.889 50 E CA -0.619 55.809 56.400 0.047 0.000 0.756 50 E CB 2.261 32.023 29.700 0.104 0.000 1.131 50 E HN 0.296 nan 8.360 nan 0.000 0.411 51 L N 2.633 123.840 121.223 -0.026 0.000 2.325 51 L HA 0.438 4.782 4.340 0.006 0.000 0.278 51 L C -0.136 176.663 176.870 -0.117 0.000 1.023 51 L CA -0.571 54.190 54.840 -0.132 0.000 0.811 51 L CB 1.555 43.439 42.059 -0.292 0.000 1.249 51 L HN 0.473 nan 8.230 nan 0.000 0.431 52 E N 1.895 121.992 120.200 -0.171 0.000 2.199 52 E HA 0.480 4.834 4.350 0.006 0.000 0.269 52 E C -1.726 174.774 176.600 -0.168 0.000 0.899 52 E CA -0.558 55.817 56.400 -0.043 0.000 0.772 52 E CB 2.154 31.870 29.700 0.027 0.000 1.155 52 E HN 0.306 nan 8.360 nan 0.000 0.408 53 Y N 0.934 121.263 120.300 0.048 0.000 2.570 53 Y HA 0.517 5.070 4.550 0.006 0.000 0.345 53 Y C -0.010 175.955 175.900 0.108 0.000 1.014 53 Y CA -1.081 57.066 58.100 0.077 0.000 1.063 53 Y CB 1.831 40.339 38.460 0.080 0.000 1.272 53 Y HN 0.240 nan 8.280 nan 0.000 0.477 54 M N 2.162 121.950 119.600 0.314 0.000 2.326 54 M HA 0.440 4.924 4.480 0.006 0.000 0.306 54 M C -1.508 174.935 176.300 0.239 0.000 1.054 54 M CA -0.944 54.544 55.300 0.313 0.000 0.922 54 M CB 2.025 34.805 32.600 0.301 0.000 1.632 54 M HN 0.271 nan 8.290 nan 0.000 0.436 55 V N 4.427 124.464 119.914 0.205 0.000 2.408 55 V HA 0.325 4.449 4.120 0.006 0.000 0.267 55 V C -0.195 175.916 176.094 0.029 0.000 1.047 55 V CA -0.561 61.811 62.300 0.120 0.000 0.937 55 V CB 1.135 33.017 31.823 0.100 0.000 0.999 55 V HN 0.591 nan 8.190 nan 0.000 0.472 56 V N 3.988 123.913 119.914 0.019 0.000 2.459 56 V HA 0.386 4.510 4.120 0.006 0.000 0.295 56 V C -0.278 175.748 176.094 -0.114 0.000 1.029 56 V CA -0.620 61.610 62.300 -0.117 0.000 0.874 56 V CB 2.036 33.774 31.823 -0.141 0.000 0.985 56 V HN 0.888 nan 8.190 nan 0.000 0.438 57 D N 3.989 124.285 120.400 -0.173 0.000 2.396 57 D HA 0.295 4.939 4.640 0.006 0.000 0.225 57 D C -0.732 175.496 176.300 -0.121 0.000 1.121 57 D CA -0.331 53.629 54.000 -0.067 0.000 0.853 57 D CB 0.526 41.293 40.800 -0.056 0.000 1.043 57 D HN 0.249 nan 8.370 nan 0.000 0.500 58 F N 2.456 122.467 119.950 0.102 0.000 2.444 58 F HA 0.139 4.670 4.527 0.007 0.000 0.360 58 F C 1.093 176.982 175.800 0.149 0.000 1.106 58 F CA -0.552 57.556 58.000 0.179 0.000 1.170 58 F CB 0.791 39.895 39.000 0.174 0.000 1.113 58 F HN 0.203 nan 8.300 nan 0.000 0.521 59 D N 4.074 124.623 120.400 0.247 0.000 2.500 59 D HA 0.052 4.696 4.640 0.006 0.000 0.219 59 D C 0.720 177.066 176.300 0.077 0.000 1.137 59 D CA -0.028 54.050 54.000 0.129 0.000 0.946 59 D CB 0.246 41.073 40.800 0.046 0.000 1.022 59 D HN 0.487 nan 8.370 nan 0.000 0.518 60 D N 2.316 122.805 120.400 0.148 0.000 2.144 60 D HA -0.130 4.514 4.640 0.006 0.000 0.200 60 D C 1.512 177.777 176.300 -0.058 0.000 0.978 60 D CA 0.782 54.846 54.000 0.107 0.000 0.833 60 D CB 0.485 41.393 40.800 0.181 0.000 0.961 60 D HN 0.472 nan 8.370 nan 0.000 0.470 61 K N 0.506 120.891 120.400 -0.025 0.000 2.097 61 K HA -0.094 4.230 4.320 0.006 0.000 0.206 61 K C 1.562 178.108 176.600 -0.089 0.000 1.049 61 K CA 0.754 57.014 56.287 -0.044 0.000 0.933 61 K CB 0.167 32.659 32.500 -0.013 0.000 0.717 61 K HN 0.044 nan 8.250 nan 0.000 0.442 62 E N 0.393 120.527 120.200 -0.111 0.000 2.479 62 E HA 0.034 4.387 4.350 0.006 0.000 0.193 62 E C -0.297 176.164 176.600 -0.231 0.000 1.049 62 E CA 0.004 56.330 56.400 -0.122 0.000 0.870 62 E CB 0.204 29.862 29.700 -0.070 0.000 0.944 62 E HN 0.159 nan 8.360 nan 0.000 0.492 63 R N 1.094 121.304 120.500 -0.483 0.000 3.264 63 R HA -0.193 4.151 4.340 0.006 0.000 0.251 63 R C -0.337 175.642 176.300 -0.534 0.000 0.971 63 R CA 0.392 55.883 56.100 -1.015 0.000 0.658 63 R CB -1.878 28.093 30.300 -0.548 0.000 1.095 63 R HN 0.011 nan 8.270 nan 0.000 0.443 64 N N -0.084 118.459 118.700 -0.262 0.000 2.430 64 N HA 0.231 4.975 4.740 0.006 0.000 0.290 64 N C -1.378 174.242 175.510 0.184 0.000 1.063 64 N CA -0.529 52.550 53.050 0.048 0.000 0.883 64 N CB 1.738 40.231 38.487 0.011 0.000 1.465 64 N HN 0.127 nan 8.380 nan 0.000 0.493 65 S N 3.277 119.103 115.700 0.209 0.000 2.438 65 S HA 0.506 4.980 4.470 0.006 0.000 0.293 65 S C 0.105 174.752 174.600 0.077 0.000 1.141 65 S CA -0.597 57.568 58.200 -0.058 0.000 1.080 65 S CB 0.491 63.518 63.200 -0.287 0.000 0.978 65 S HN 0.526 nan 8.310 nan 0.000 0.479 66 M N 2.473 122.041 119.600 -0.053 0.000 2.705 66 M HA 0.484 4.968 4.480 0.006 0.000 0.311 66 M C -0.555 175.511 176.300 -0.389 0.000 1.214 66 M CA -0.733 54.497 55.300 -0.116 0.000 0.920 66 M CB 1.024 33.530 32.600 -0.156 0.000 1.687 66 M HN 0.416 nan 8.290 nan 0.000 0.481 67 L N 1.233 122.005 121.223 -0.752 0.000 2.416 67 L HA 0.125 4.469 4.340 0.006 0.000 0.272 67 L C -0.157 176.457 176.870 -0.428 0.000 1.161 67 L CA -0.109 54.255 54.840 -0.794 0.000 0.845 67 L CB 0.248 41.581 42.059 -1.210 0.000 1.119 67 L HN 0.552 nan 8.230 nan 0.000 0.464 68 D N 2.498 122.757 120.400 -0.235 0.000 2.412 68 D HA 0.197 4.841 4.640 0.006 0.000 0.224 68 D C 0.380 176.640 176.300 -0.066 0.000 1.093 68 D CA -0.432 53.495 54.000 -0.121 0.000 0.850 68 D CB 1.518 42.307 40.800 -0.019 0.000 1.046 68 D HN 0.245 nan 8.370 nan 0.000 0.507 69 V N 1.348 121.188 119.914 -0.123 0.000 3.342 69 V HA 0.204 4.328 4.120 0.006 0.000 0.322 69 V C 0.974 176.990 176.094 -0.131 0.000 1.370 69 V CA -0.264 61.982 62.300 -0.091 0.000 1.170 69 V CB -0.590 31.163 31.823 -0.116 0.000 1.101 69 V HN 0.582 nan 8.190 nan 0.000 0.442 70 C N -0.084 119.097 119.300 -0.199 0.000 3.336 70 C HA 0.394 4.858 4.460 0.006 0.000 0.291 70 C C 1.322 175.998 174.990 -0.523 0.000 1.363 70 C CA 0.068 58.888 59.018 -0.329 0.000 1.737 70 C CB -1.316 26.219 27.740 -0.342 0.000 2.274 70 C HN 0.786 nan 8.230 nan 0.000 0.663 71 H N 0.769 119.736 119.070 -0.171 0.000 2.475 71 H HA 0.076 4.636 4.556 0.007 0.000 0.276 71 H C 1.184 176.440 175.328 -0.120 0.000 1.126 71 H CA 0.075 56.005 56.048 -0.196 0.000 1.023 71 H CB 0.038 29.735 29.762 -0.108 0.000 1.669 71 H HN 0.421 nan 8.280 nan 0.000 0.573 72 D N 1.066 121.444 120.400 -0.037 0.000 2.350 72 D HA -0.204 4.440 4.640 0.006 0.000 0.216 72 D C 1.648 177.940 176.300 -0.013 0.000 0.968 72 D CA 0.517 54.507 54.000 -0.016 0.000 0.894 72 D CB 0.066 40.843 40.800 -0.037 0.000 0.909 72 D HN 0.549 nan 8.370 nan 0.000 0.520 73 K N 0.894 121.253 120.400 -0.067 0.000 2.281 73 K HA -0.139 4.185 4.320 0.006 0.000 0.203 73 K C 2.273 178.883 176.600 0.017 0.000 1.046 73 K CA 0.706 56.959 56.287 -0.056 0.000 0.938 73 K CB -0.574 31.839 32.500 -0.144 0.000 0.737 73 K HN 0.212 nan 8.250 nan 0.000 0.458 74 I N 1.495 122.111 120.570 0.076 0.000 2.236 74 I HA -0.320 3.854 4.170 0.006 0.000 0.249 74 I C 1.998 178.111 176.117 -0.007 0.000 1.102 74 I CA 1.401 62.771 61.300 0.117 0.000 1.365 74 I CB 0.037 38.106 38.000 0.114 0.000 1.051 74 I HN 0.222 nan 8.210 nan 0.000 0.420 75 L N -0.491 120.747 121.223 0.026 0.000 2.156 75 L HA -0.153 4.191 4.340 0.006 0.000 0.208 75 L C 2.405 179.321 176.870 0.077 0.000 1.095 75 L CA 1.376 56.249 54.840 0.054 0.000 0.770 75 L CB -0.794 41.337 42.059 0.121 0.000 0.914 75 L HN 0.200 nan 8.230 nan 0.000 0.439 76 T N -0.751 113.850 114.554 0.078 0.000 2.770 76 T HA -0.124 4.230 4.350 0.006 0.000 0.263 76 T C 1.715 176.440 174.700 0.043 0.000 1.039 76 T CA 1.127 63.271 62.100 0.074 0.000 1.142 76 T CB -0.087 68.812 68.868 0.052 0.000 0.868 76 T HN 0.373 nan 8.240 nan 0.000 0.435 77 E N 1.061 121.279 120.200 0.028 0.000 2.110 77 E HA -0.013 4.341 4.350 0.006 0.000 0.193 77 E C 2.103 178.698 176.600 -0.008 0.000 0.988 77 E CA 0.746 57.158 56.400 0.019 0.000 0.804 77 E CB -0.280 29.447 29.700 0.045 0.000 0.745 77 E HN 0.400 nan 8.360 nan 0.000 0.458 78 L N 1.094 122.285 121.223 -0.054 0.000 2.362 78 L HA -0.086 4.258 4.340 0.006 0.000 0.219 78 L C 1.517 178.389 176.870 0.004 0.000 1.134 78 L CA 0.530 55.312 54.840 -0.097 0.000 0.807 78 L CB -0.154 41.707 42.059 -0.329 0.000 0.927 78 L HN 0.137 nan 8.230 nan 0.000 0.447 79 N N -1.323 117.399 118.700 0.037 0.000 2.230 79 N HA 0.125 4.869 4.740 0.006 0.000 0.202 79 N C 0.912 176.453 175.510 0.052 0.000 1.119 79 N CA 0.317 53.407 53.050 0.067 0.000 0.851 79 N CB 0.905 39.450 38.487 0.096 0.000 0.990 79 N HN 0.253 nan 8.380 nan 0.000 0.497 80 M N -0.012 119.611 119.600 0.037 0.000 3.130 80 M HA 0.072 4.556 4.480 0.006 0.000 0.164 80 M C 1.642 177.957 176.300 0.026 0.000 1.938 80 M CA 0.547 55.866 55.300 0.031 0.000 1.581 80 M CB -0.916 31.701 32.600 0.029 0.000 1.028 80 M HN -0.034 nan 8.290 nan 0.000 0.599 81 E N -0.207 120.006 120.200 0.023 0.000 2.442 81 E HA -0.042 4.312 4.350 0.006 0.000 0.195 81 E C -0.105 176.510 176.600 0.025 0.000 1.030 81 E CA 0.994 57.407 56.400 0.022 0.000 0.869 81 E CB -0.029 29.683 29.700 0.021 0.000 0.857 81 E HN 0.360 nan 8.360 nan 0.000 0.505 82 D N 0.825 121.239 120.400 0.024 0.000 2.440 82 D HA 0.046 4.690 4.640 0.006 0.000 0.216 82 D C 1.324 177.640 176.300 0.027 0.000 1.150 82 D CA 0.130 54.147 54.000 0.029 0.000 0.832 82 D CB 0.634 41.447 40.800 0.021 0.000 0.992 82 D HN 0.096 nan 8.370 nan 0.000 0.502 83 S N 0.121 115.839 115.700 0.030 0.000 2.399 83 S HA -0.171 4.303 4.470 0.006 0.000 0.231 83 S C 2.108 176.731 174.600 0.039 0.000 1.022 83 S CA 1.919 60.144 58.200 0.041 0.000 0.983 83 S CB -0.045 63.180 63.200 0.042 0.000 0.803 83 S HN 0.281 nan 8.310 nan 0.000 0.480 84 S N 2.066 117.783 115.700 0.029 0.000 2.383 84 S HA -0.063 4.411 4.470 0.006 0.000 0.229 84 S C 1.932 176.543 174.600 0.020 0.000 1.030 84 S CA 1.363 59.576 58.200 0.021 0.000 1.002 84 S CB -1.005 62.204 63.200 0.015 0.000 0.829 84 S HN 0.591 nan 8.310 nan 0.000 0.467 85 L N 0.700 121.936 121.223 0.022 0.000 2.012 85 L HA -0.151 4.193 4.340 0.006 0.000 0.210 85 L C 3.006 179.895 176.870 0.031 0.000 1.073 85 L CA 1.532 56.379 54.840 0.012 0.000 0.748 85 L CB -1.320 40.750 42.059 0.017 0.000 0.891 85 L HN 0.481 nan 8.230 nan 0.000 0.431 86 C N -0.119 119.216 119.300 0.059 0.000 2.453 86 C HA -0.112 4.352 4.460 0.006 0.000 0.277 86 C C 2.701 177.731 174.990 0.067 0.000 1.262 86 C CA 0.466 59.543 59.018 0.098 0.000 1.718 86 C CB -0.707 27.124 27.740 0.151 0.000 2.031 86 C HN 0.504 nan 8.230 nan 0.000 0.480 87 E N 1.145 121.374 120.200 0.048 0.000 2.051 87 E HA -0.174 4.180 4.350 0.006 0.000 0.192 87 E C 2.394 179.009 176.600 0.024 0.000 0.991 87 E CA 1.367 57.785 56.400 0.031 0.000 0.799 87 E CB -0.388 29.325 29.700 0.022 0.000 0.748 87 E HN 0.646 nan 8.360 nan 0.000 0.449 88 A N 1.719 124.551 122.820 0.020 0.000 2.032 88 A HA -0.189 4.135 4.320 0.006 0.000 0.221 88 A C 1.711 179.310 177.584 0.025 0.000 1.165 88 A CA 1.362 53.408 52.037 0.015 0.000 0.645 88 A CB -0.292 18.710 19.000 0.004 0.000 0.807 88 A HN 0.180 nan 8.150 nan 0.000 0.453 89 N N -1.088 117.633 118.700 0.036 0.000 2.205 89 N HA 0.042 4.786 4.740 0.006 0.000 0.201 89 N C -0.443 175.111 175.510 0.073 0.000 1.128 89 N CA 0.688 53.768 53.050 0.050 0.000 0.867 89 N CB 0.487 38.998 38.487 0.040 0.000 0.996 89 N HN 0.394 nan 8.380 nan 0.000 0.503 90 D N 0.846 121.283 120.400 0.062 0.000 2.800 90 D HA -0.143 4.501 4.640 0.006 0.000 0.232 90 D C -0.595 175.721 176.300 0.027 0.000 1.137 90 D CA 0.515 54.553 54.000 0.063 0.000 0.718 90 D CB -1.238 39.657 40.800 0.159 0.000 1.084 90 D HN 0.170 nan 8.370 nan 0.000 0.432 91 V N -3.431 116.495 119.914 0.020 0.000 3.001 91 V HA 0.958 5.082 4.120 0.006 0.000 0.314 91 V C -0.069 176.022 176.094 -0.005 0.000 1.099 91 V CA -0.047 62.236 62.300 -0.028 0.000 0.989 91 V CB 2.303 34.117 31.823 -0.015 0.000 1.040 91 V HN 0.242 nan 8.190 nan 0.000 0.434 92 S N 1.372 117.005 115.700 -0.112 0.000 2.541 92 S HA 0.857 5.331 4.470 0.006 0.000 0.271 92 S C -1.770 172.671 174.600 -0.264 0.000 1.133 92 S CA -0.384 57.795 58.200 -0.034 0.000 0.876 92 S CB 1.484 64.682 63.200 -0.004 0.000 1.105 92 S HN 0.704 nan 8.310 nan 0.000 0.470 93 F N 4.387 124.267 119.950 -0.117 0.000 2.540 93 F HA 0.628 5.159 4.527 0.006 0.000 0.317 93 F C 0.533 176.234 175.800 -0.165 0.000 1.104 93 F CA -0.393 57.486 58.000 -0.202 0.000 0.913 93 F CB 1.956 40.898 39.000 -0.097 0.000 1.170 93 F HN 0.699 nan 8.300 nan 0.000 0.450 94 H N 0.447 119.611 119.070 0.157 0.000 2.990 94 H HA 0.511 5.071 4.556 0.007 0.000 0.343 94 H C -3.183 172.198 175.328 0.088 0.000 1.270 94 H CA -2.705 53.406 56.048 0.104 0.000 1.118 94 H CB 1.159 30.955 29.762 0.056 0.000 1.861 94 H HN 0.170 nan 8.280 nan 0.000 0.544 95 P HA 0.111 nan 4.420 nan 0.000 0.269 95 P C 0.012 177.382 177.300 0.117 0.000 1.215 95 P CA 0.183 63.349 63.100 0.110 0.000 0.780 95 P CB 0.936 32.682 31.700 0.078 0.000 0.898 96 E N 0.245 120.383 120.200 -0.104 0.000 2.378 96 E HA 0.128 4.482 4.350 0.006 0.000 0.265 96 E C 0.562 176.692 176.600 -0.784 0.000 0.932 96 E CA -0.830 55.438 56.400 -0.221 0.000 0.795 96 E CB 0.570 30.217 29.700 -0.089 0.000 1.296 96 E HN 0.346 nan 8.360 nan 0.000 0.438 97 Y N 1.162 120.973 120.300 -0.816 0.000 2.096 97 Y HA -0.193 4.360 4.550 0.006 0.000 0.278 97 Y C 1.056 176.532 175.900 -0.706 0.000 1.192 97 Y CA 2.276 59.830 58.100 -0.910 0.000 1.143 97 Y CB -0.345 37.900 38.460 -0.358 0.000 0.963 97 Y HN 0.456 nan 8.280 nan 0.000 0.505 98 G N -0.107 108.312 108.800 -0.635 0.000 2.390 98 G HA2 0.172 4.136 3.960 0.006 0.000 0.270 98 G HA3 0.172 4.136 3.960 0.006 0.000 0.270 98 G C 0.608 175.027 174.900 -0.801 0.000 1.211 98 G CA -0.339 44.225 45.100 -0.893 0.000 0.842 98 G HN 0.439 nan 8.290 nan 0.000 0.519 99 R N 1.353 121.514 120.500 -0.567 0.000 2.148 99 R HA -0.101 4.243 4.340 0.006 0.000 0.227 99 R C 1.547 177.724 176.300 -0.206 0.000 1.103 99 R CA 1.401 57.328 56.100 -0.288 0.000 0.983 99 R CB -0.169 30.041 30.300 -0.149 0.000 0.874 99 R HN 0.849 nan 8.270 nan 0.000 0.451 100 Y N -1.888 118.336 120.300 -0.128 0.000 2.490 100 Y HA 0.333 4.887 4.550 0.007 0.000 0.281 100 Y C 0.154 176.031 175.900 -0.039 0.000 1.174 100 Y CA -0.590 57.451 58.100 -0.099 0.000 1.295 100 Y CB -0.135 38.232 38.460 -0.155 0.000 1.062 100 Y HN -0.151 nan 8.280 nan 0.000 0.522 101 M N 1.369 120.737 119.600 -0.387 0.000 2.528 101 M HA 0.561 5.045 4.480 0.006 0.000 0.318 101 M C -1.044 175.240 176.300 -0.027 0.000 1.195 101 M CA -0.643 54.557 55.300 -0.167 0.000 1.000 101 M CB 2.177 34.597 32.600 -0.301 0.000 1.615 101 M HN 0.032 nan 8.290 nan 0.000 0.469 102 L N 0.433 121.722 121.223 0.109 0.000 2.370 102 L HA 0.628 4.971 4.340 0.006 0.000 0.266 102 L C -0.761 176.237 176.870 0.212 0.000 1.002 102 L CA -0.694 54.239 54.840 0.155 0.000 0.818 102 L CB 2.169 44.323 42.059 0.157 0.000 1.325 102 L HN 0.655 nan 8.230 nan 0.000 0.418 103 E N 1.328 121.596 120.200 0.114 0.000 2.256 103 E HA 0.835 5.189 4.350 0.006 0.000 0.267 103 E C -1.604 174.839 176.600 -0.262 0.000 0.892 103 E CA -0.672 55.748 56.400 0.035 0.000 0.775 103 E CB 2.424 32.146 29.700 0.037 0.000 1.207 103 E HN 0.712 nan 8.360 nan 0.000 0.420 104 A N 2.062 124.715 122.820 -0.279 0.000 2.549 104 A HA 0.716 5.040 4.320 0.006 0.000 0.297 104 A C -0.813 176.568 177.584 -0.338 0.000 1.061 104 A CA -0.452 51.212 52.037 -0.620 0.000 0.690 104 A CB 1.818 20.180 19.000 -1.063 0.000 1.287 104 A HN 0.642 nan 8.150 nan 0.000 0.402 105 T N -0.490 113.855 114.554 -0.348 0.000 2.883 105 T HA 0.865 5.218 4.350 0.006 0.000 0.296 105 T C -3.202 171.365 174.700 -0.222 0.000 1.117 105 T CA -2.050 59.926 62.100 -0.207 0.000 1.006 105 T CB 1.907 70.703 68.868 -0.121 0.000 1.191 105 T HN 0.443 nan 8.240 nan 0.000 0.508 106 P HA 0.271 nan 4.420 nan 0.000 0.270 106 P C 0.579 177.764 177.300 -0.191 0.000 1.223 106 P CA -0.273 62.694 63.100 -0.222 0.000 0.785 106 P CB 0.506 31.981 31.700 -0.376 0.000 0.923 107 A N 1.740 124.489 122.820 -0.118 0.000 2.016 107 A HA 0.056 4.380 4.320 0.006 0.000 0.217 107 A C 1.078 178.581 177.584 -0.136 0.000 1.162 107 A CA 1.190 53.171 52.037 -0.092 0.000 0.662 107 A CB -0.387 18.589 19.000 -0.040 0.000 0.812 107 A HN 0.559 nan 8.150 nan 0.000 0.450 108 S N 0.303 115.898 115.700 -0.176 0.000 2.536 108 S HA 0.568 5.042 4.470 0.006 0.000 0.298 108 S C -2.862 171.517 174.600 -0.369 0.000 1.083 108 S CA -1.188 56.864 58.200 -0.248 0.000 0.995 108 S CB 1.805 64.887 63.200 -0.197 0.000 1.058 108 S HN 0.208 nan 8.310 nan 0.000 0.488 109 P HA 0.121 nan 4.420 nan 0.000 0.269 109 P C -0.916 176.130 177.300 -0.422 0.000 1.209 109 P CA -0.212 62.576 63.100 -0.520 0.000 0.776 109 P CB 0.107 31.568 31.700 -0.398 0.000 0.876 110 Y N 1.099 121.174 120.300 -0.375 0.000 2.511 110 Y HA 0.221 4.775 4.550 0.007 0.000 0.347 110 Y C 0.899 176.806 175.900 0.010 0.000 1.257 110 Y CA -0.164 57.710 58.100 -0.376 0.000 1.469 110 Y CB -0.228 37.631 38.460 -1.002 0.000 1.353 110 Y HN 0.202 nan 8.280 nan 0.000 0.617 111 L N 2.979 124.416 121.223 0.357 0.000 2.372 111 L HA 0.421 4.765 4.340 0.006 0.000 0.274 111 L C -0.535 176.596 176.870 0.436 0.000 0.988 111 L CA -0.509 54.618 54.840 0.480 0.000 0.833 111 L CB 0.381 42.687 42.059 0.411 0.000 1.236 111 L HN 0.953 nan 8.230 nan 0.000 0.410 112 N N 2.133 121.168 118.700 0.559 0.000 1.387 112 N HA -0.355 4.389 4.740 0.006 0.000 0.119 112 N C -1.059 174.640 175.510 0.316 0.000 0.852 112 N CA 1.521 54.862 53.050 0.484 0.000 0.874 112 N CB -0.739 37.955 38.487 0.346 0.000 0.970 112 N HN 0.684 nan 8.380 nan 0.000 0.642 113 Y N 1.159 121.551 120.300 0.153 0.000 2.336 113 Y HA 0.415 4.969 4.550 0.007 0.000 0.335 113 Y C 0.938 176.936 175.900 0.164 0.000 1.046 113 Y CA -0.224 57.899 58.100 0.039 0.000 1.198 113 Y CB 0.797 39.420 38.460 0.272 0.000 1.182 113 Y HN 0.353 nan 8.280 nan 0.000 0.502 114 V N 3.408 123.059 119.914 -0.438 0.000 3.346 114 V HA 0.543 4.667 4.120 0.006 0.000 0.309 114 V C 0.966 176.869 176.094 -0.318 0.000 1.457 114 V CA 0.300 62.458 62.300 -0.237 0.000 1.069 114 V CB -0.414 31.329 31.823 -0.133 0.000 0.944 114 V HN 1.239 nan 8.190 nan 0.000 0.449 115 G N 1.798 110.137 108.800 -0.769 0.000 2.591 115 G HA2 -0.361 3.603 3.960 0.006 0.000 0.298 115 G HA3 -0.361 3.603 3.960 0.006 0.000 0.298 115 G C 0.909 175.779 174.900 -0.050 0.000 1.195 115 G CA 0.630 45.516 45.100 -0.357 0.000 0.989 115 G HN 0.772 nan 8.290 nan 0.000 0.551 116 S N 0.042 115.788 115.700 0.076 0.000 2.607 116 S HA 0.125 4.598 4.470 0.006 0.000 0.224 116 S C 1.493 176.141 174.600 0.081 0.000 0.969 116 S CA 1.207 59.491 58.200 0.139 0.000 0.927 116 S CB -0.171 63.108 63.200 0.132 0.000 0.772 116 S HN 0.546 nan 8.310 nan 0.000 0.533 117 Y N 1.956 122.192 120.300 -0.106 0.000 2.373 117 Y HA -0.097 4.457 4.550 0.006 0.000 0.293 117 Y C 1.895 177.661 175.900 -0.223 0.000 1.129 117 Y CA 0.669 58.688 58.100 -0.135 0.000 1.226 117 Y CB -0.319 38.058 38.460 -0.137 0.000 1.000 117 Y HN 0.073 nan 8.280 nan 0.000 0.549 118 V N 0.448 120.078 119.914 -0.472 0.000 2.282 118 V HA -0.348 3.776 4.120 0.006 0.000 0.249 118 V C 2.348 178.255 176.094 -0.311 0.000 1.057 118 V CA 2.432 64.388 62.300 -0.573 0.000 1.032 118 V CB -0.712 30.830 31.823 -0.468 0.000 0.645 118 V HN 0.452 nan 8.190 nan 0.000 0.447 119 E N -0.044 120.060 120.200 -0.161 0.000 2.046 119 E HA -0.161 4.193 4.350 0.006 0.000 0.190 119 E C 2.273 178.821 176.600 -0.086 0.000 0.982 119 E CA 1.369 57.735 56.400 -0.057 0.000 0.800 119 E CB -0.019 29.750 29.700 0.115 0.000 0.756 119 E HN 0.383 nan 8.360 nan 0.000 0.449 120 V N 2.419 122.262 119.914 -0.118 0.000 2.250 120 V HA -0.372 3.752 4.120 0.006 0.000 0.253 120 V C 2.476 178.413 176.094 -0.262 0.000 1.065 120 V CA 2.258 64.468 62.300 -0.151 0.000 1.039 120 V CB -0.798 30.966 31.823 -0.100 0.000 0.647 120 V HN 0.452 nan 8.190 nan 0.000 0.446 121 N N -0.567 117.820 118.700 -0.523 0.000 2.188 121 N HA -0.140 4.604 4.740 0.006 0.000 0.184 121 N C 1.893 177.298 175.510 -0.175 0.000 1.018 121 N CA 1.764 54.557 53.050 -0.428 0.000 0.858 121 N CB -0.088 38.061 38.487 -0.565 0.000 0.989 121 N HN 0.460 nan 8.380 nan 0.000 0.426 122 M N 0.655 120.176 119.600 -0.131 0.000 2.175 122 M HA -0.124 4.360 4.480 0.006 0.000 0.264 122 M C 2.120 178.426 176.300 0.010 0.000 1.063 122 M CA 1.302 56.580 55.300 -0.037 0.000 1.119 122 M CB -0.115 32.462 32.600 -0.038 0.000 1.377 122 M HN 0.141 nan 8.290 nan 0.000 0.415 123 Q N -0.112 119.680 119.800 -0.012 0.000 2.119 123 Q HA -0.202 4.141 4.340 0.006 0.000 0.201 123 Q C 2.022 178.036 176.000 0.023 0.000 0.972 123 Q CA 1.133 56.946 55.803 0.017 0.000 0.847 123 Q CB -0.196 28.549 28.738 0.012 0.000 0.903 123 Q HN 0.244 nan 8.270 nan 0.000 0.433 124 K N 1.460 121.858 120.400 -0.002 0.000 2.025 124 K HA -0.098 4.226 4.320 0.006 0.000 0.207 124 K C 1.883 178.516 176.600 0.055 0.000 1.049 124 K CA 1.276 57.572 56.287 0.016 0.000 0.933 124 K CB -0.068 32.429 32.500 -0.005 0.000 0.714 124 K HN 0.029 nan 8.250 nan 0.000 0.438 125 R N -0.160 120.356 120.500 0.028 0.000 2.096 125 R HA -0.126 4.218 4.340 0.006 0.000 0.240 125 R C 2.596 178.960 176.300 0.107 0.000 1.139 125 R CA 2.059 58.180 56.100 0.034 0.000 0.952 125 R CB -0.365 29.853 30.300 -0.137 0.000 0.854 125 R HN 0.181 nan 8.270 nan 0.000 0.436 126 R N 0.269 120.809 120.500 0.067 0.000 2.092 126 R HA -0.074 4.270 4.340 0.006 0.000 0.231 126 R C 2.125 178.466 176.300 0.069 0.000 1.119 126 R CA 1.358 57.493 56.100 0.058 0.000 0.970 126 R CB -0.138 30.239 30.300 0.129 0.000 0.864 126 R HN 0.257 nan 8.270 nan 0.000 0.440 127 A N 0.751 123.616 122.820 0.075 0.000 1.930 127 A HA -0.075 4.249 4.320 0.006 0.000 0.217 127 A C 2.063 179.698 177.584 0.085 0.000 1.175 127 A CA 0.974 53.052 52.037 0.069 0.000 0.627 127 A CB -0.311 18.714 19.000 0.042 0.000 0.815 127 A HN 0.310 nan 8.150 nan 0.000 0.443 128 I N -0.386 120.244 120.570 0.100 0.000 2.252 128 I HA -0.230 3.944 4.170 0.006 0.000 0.245 128 I C 2.991 179.118 176.117 0.018 0.000 1.102 128 I CA 0.912 62.285 61.300 0.121 0.000 1.385 128 I CB -0.386 37.693 38.000 0.131 0.000 1.064 128 I HN 0.353 nan 8.210 nan 0.000 0.414 129 A N 0.823 123.626 122.820 -0.029 0.000 1.883 129 A HA -0.253 4.071 4.320 0.006 0.000 0.217 129 A C 2.165 179.674 177.584 -0.125 0.000 1.186 129 A CA 1.951 53.899 52.037 -0.147 0.000 0.624 129 A CB -0.638 18.289 19.000 -0.121 0.000 0.822 129 A HN 0.486 nan 8.150 nan 0.000 0.444 130 E N -1.850 118.329 120.200 -0.034 0.000 2.208 130 E HA -0.135 4.219 4.350 0.006 0.000 0.193 130 E C 1.762 178.324 176.600 -0.064 0.000 0.988 130 E CA 1.034 57.413 56.400 -0.035 0.000 0.828 130 E CB -0.307 29.416 29.700 0.038 0.000 0.763 130 E HN 0.868 nan 8.360 nan 0.000 0.478 131 Y N 2.342 122.557 120.300 -0.142 0.000 2.097 131 Y HA -0.252 4.301 4.550 0.007 0.000 0.282 131 Y C 2.073 177.811 175.900 -0.270 0.000 1.152 131 Y CA 1.503 59.503 58.100 -0.166 0.000 1.136 131 Y CB 0.106 38.485 38.460 -0.134 0.000 0.975 131 Y HN -0.218 nan 8.280 nan 0.000 0.498 132 K N 0.591 120.533 120.400 -0.763 0.000 2.063 132 K HA -0.182 4.142 4.320 0.006 0.000 0.208 132 K C 2.102 178.032 176.600 -1.116 0.000 1.048 132 K CA 1.796 57.449 56.287 -1.058 0.000 0.928 132 K CB -0.555 31.481 32.500 -0.773 0.000 0.713 132 K HN 0.465 nan 8.250 nan 0.000 0.442 133 L N 1.283 122.111 121.223 -0.659 0.000 2.083 133 L HA -0.181 4.163 4.340 0.006 0.000 0.209 133 L C 2.672 179.311 176.870 -0.385 0.000 1.083 133 L CA 1.459 56.005 54.840 -0.490 0.000 0.752 133 L CB -0.627 41.279 42.059 -0.256 0.000 0.899 133 L HN 0.251 nan 8.230 nan 0.000 0.433 134 S N -1.114 114.393 115.700 -0.322 0.000 2.406 134 S HA -0.128 4.346 4.470 0.006 0.000 0.228 134 S C 1.770 176.238 174.600 -0.219 0.000 1.020 134 S CA 0.544 58.625 58.200 -0.199 0.000 0.965 134 S CB -0.211 62.920 63.200 -0.116 0.000 0.798 134 S HN 0.352 nan 8.310 nan 0.000 0.488 135 E N 1.205 121.175 120.200 -0.384 0.000 2.038 135 E HA -0.122 4.232 4.350 0.006 0.000 0.195 135 E C 1.940 178.460 176.600 -0.133 0.000 1.000 135 E CA 1.386 57.594 56.400 -0.321 0.000 0.803 135 E CB -0.592 28.791 29.700 -0.530 0.000 0.750 135 E HN 0.698 nan 8.360 nan 0.000 0.448 136 Y N 0.618 120.813 120.300 -0.175 0.000 2.256 136 Y HA -0.103 4.451 4.550 0.007 0.000 0.288 136 Y C 2.398 178.262 175.900 -0.060 0.000 1.155 136 Y CA 0.530 58.565 58.100 -0.108 0.000 1.203 136 Y CB -1.264 37.081 38.460 -0.191 0.000 0.980 136 Y HN 0.025 nan 8.280 nan 0.000 0.530 137 A N 0.085 122.925 122.820 0.034 0.000 2.015 137 A HA -0.141 4.183 4.320 0.006 0.000 0.219 137 A C 2.335 179.943 177.584 0.041 0.000 1.163 137 A CA 1.187 53.244 52.037 0.032 0.000 0.646 137 A CB -0.434 18.553 19.000 -0.021 0.000 0.806 137 A HN 0.393 nan 8.150 nan 0.000 0.448 138 R N -0.680 119.831 120.500 0.018 0.000 2.062 138 R HA -0.079 4.265 4.340 0.006 0.000 0.229 138 R C 2.477 178.801 176.300 0.040 0.000 1.128 138 R CA 1.545 57.656 56.100 0.019 0.000 0.960 138 R CB -0.346 29.953 30.300 -0.002 0.000 0.855 138 R HN 0.651 nan 8.270 nan 0.000 0.432 139 Q N 0.668 120.505 119.800 0.061 0.000 2.002 139 Q HA -0.202 4.141 4.340 0.006 0.000 0.204 139 Q C 1.700 177.745 176.000 0.074 0.000 0.988 139 Q CA 1.811 57.657 55.803 0.070 0.000 0.843 139 Q CB -0.150 28.649 28.738 0.102 0.000 0.908 139 Q HN 0.266 nan 8.270 nan 0.000 0.420 140 D N -0.081 120.388 120.400 0.117 0.000 2.133 140 D HA -0.170 4.474 4.640 0.006 0.000 0.195 140 D C 1.978 178.324 176.300 0.077 0.000 0.997 140 D CA 1.342 55.419 54.000 0.128 0.000 0.840 140 D CB -0.491 40.455 40.800 0.242 0.000 0.947 140 D HN 0.092 nan 8.370 nan 0.000 0.452 141 S N 0.026 115.766 115.700 0.067 0.000 2.359 141 S HA -0.209 4.265 4.470 0.006 0.000 0.223 141 S C 1.763 176.378 174.600 0.026 0.000 1.039 141 S CA 1.475 59.700 58.200 0.042 0.000 1.042 141 S CB -0.025 63.195 63.200 0.033 0.000 0.915 141 S HN 0.177 nan 8.310 nan 0.000 0.439 142 K N 0.662 121.077 120.400 0.024 0.000 2.097 142 K HA -0.034 4.290 4.320 0.006 0.000 0.206 142 K C 1.490 178.095 176.600 0.008 0.000 1.049 142 K CA 1.670 57.965 56.287 0.014 0.000 0.933 142 K CB -0.354 32.155 32.500 0.014 0.000 0.717 142 K HN 0.521 nan 8.250 nan 0.000 0.442 143 N N 1.178 119.884 118.700 0.010 0.000 2.449 143 N HA -0.047 4.697 4.740 0.006 0.000 0.191 143 N C -0.420 175.081 175.510 -0.015 0.000 1.161 143 N CA -0.237 52.810 53.050 -0.004 0.000 0.863 143 N CB 0.035 38.518 38.487 -0.007 0.000 0.980 143 N HN 0.108 nan 8.380 nan 0.000 0.458 144 N N 0.887 119.583 118.700 -0.006 0.000 2.705 144 N HA -0.168 4.576 4.740 0.006 0.000 0.255 144 N C -1.402 174.086 175.510 -0.038 0.000 1.008 144 N CA 0.631 53.672 53.050 -0.014 0.000 0.742 144 N CB -0.975 37.500 38.487 -0.020 0.000 0.906 144 N HN 0.277 nan 8.380 nan 0.000 0.541 145 L N -0.613 120.591 121.223 -0.032 0.000 2.286 145 L HA 0.490 4.834 4.340 0.006 0.000 0.265 145 L C 0.902 177.746 176.870 -0.042 0.000 1.012 145 L CA -1.319 53.449 54.840 -0.120 0.000 0.818 145 L CB 0.914 42.871 42.059 -0.171 0.000 1.337 145 L HN 0.295 nan 8.230 nan 0.000 0.438 146 H N -1.557 117.514 119.070 0.001 0.000 2.458 146 H HA -0.137 4.423 4.556 0.006 0.000 0.322 146 H C -0.370 174.979 175.328 0.035 0.000 1.038 146 H CA -0.050 56.012 56.048 0.023 0.000 1.120 146 H CB -1.664 28.140 29.762 0.070 0.000 1.489 146 H HN 0.189 nan 8.280 nan 0.000 0.399 147 V N -0.148 119.808 119.914 0.069 0.000 2.673 147 V HA 0.174 4.298 4.120 0.006 0.000 0.303 147 V C 1.832 177.962 176.094 0.061 0.000 1.046 147 V CA 1.396 63.728 62.300 0.053 0.000 1.126 147 V CB 1.002 32.834 31.823 0.016 0.000 0.934 147 V HN 0.976 nan 8.190 nan 0.000 0.487 148 G N 3.813 112.649 108.800 0.060 0.000 2.253 148 G HA2 -0.256 3.708 3.960 0.006 0.000 0.251 148 G HA3 -0.256 3.708 3.960 0.006 0.000 0.251 148 G C 0.438 175.392 174.900 0.090 0.000 0.998 148 G CA 0.274 45.411 45.100 0.062 0.000 0.621 148 G HN 0.759 nan 8.290 nan 0.000 0.524 149 S N -0.090 115.678 115.700 0.112 0.000 2.585 149 S HA 0.713 5.187 4.470 0.006 0.000 0.277 149 S C 0.206 174.881 174.600 0.126 0.000 1.241 149 S CA -0.326 57.954 58.200 0.133 0.000 1.041 149 S CB 1.666 64.954 63.200 0.148 0.000 0.987 149 S HN 0.643 nan 8.310 nan 0.000 0.512 150 R N 1.694 122.289 120.500 0.159 0.000 2.500 150 R HA 0.366 4.710 4.340 0.006 0.000 0.299 150 R C -1.456 174.964 176.300 0.200 0.000 1.038 150 R CA -0.184 56.005 56.100 0.149 0.000 0.903 150 R CB 0.840 31.235 30.300 0.158 0.000 1.177 150 R HN 0.594 nan 8.270 nan 0.000 0.455 151 S N 2.794 118.553 115.700 0.098 0.000 2.480 151 S HA 0.497 4.971 4.470 0.006 0.000 0.286 151 S C -0.801 173.865 174.600 0.111 0.000 1.180 151 S CA -0.569 57.684 58.200 0.089 0.000 1.075 151 S CB 1.750 64.931 63.200 -0.031 0.000 0.996 151 S HN 0.354 nan 8.310 nan 0.000 0.487 152 V N 5.437 125.473 119.914 0.203 0.000 2.577 152 V HA 0.427 4.551 4.120 0.006 0.000 0.303 152 V C -2.449 173.768 176.094 0.204 0.000 1.042 152 V CA -2.201 60.232 62.300 0.222 0.000 0.872 152 V CB 1.889 33.923 31.823 0.352 0.000 0.998 152 V HN 0.638 nan 8.190 nan 0.000 0.423 153 P HA 0.346 nan 4.420 nan 0.000 0.276 153 P C -1.053 176.399 177.300 0.253 0.000 1.253 153 P CA 0.049 63.269 63.100 0.200 0.000 0.766 153 P CB 0.893 32.670 31.700 0.128 0.000 0.845 154 L N 3.425 124.799 121.223 0.252 0.000 2.365 154 L HA 0.383 4.727 4.340 0.006 0.000 0.273 154 L C 0.760 177.729 176.870 0.166 0.000 1.000 154 L CA -0.631 54.326 54.840 0.195 0.000 0.819 154 L CB 2.144 44.309 42.059 0.177 0.000 1.284 154 L HN 0.266 nan 8.230 nan 0.000 0.418 155 T N 1.057 115.649 114.554 0.064 0.000 3.945 155 T HA 0.420 4.774 4.350 0.006 0.000 0.306 155 T C 0.003 174.711 174.700 0.013 0.000 1.475 155 T CA -0.418 61.645 62.100 -0.062 0.000 1.177 155 T CB -0.755 67.981 68.868 -0.221 0.000 1.272 155 T HN 0.245 nan 8.240 nan 0.000 0.930 156 L N 1.632 122.908 121.223 0.088 0.000 2.350 156 L HA 0.289 4.633 4.340 0.006 0.000 0.275 156 L C 1.760 178.695 176.870 0.107 0.000 1.099 156 L CA -0.622 54.298 54.840 0.133 0.000 0.808 156 L CB 0.975 43.145 42.059 0.185 0.000 1.149 156 L HN 0.419 nan 8.230 nan 0.000 0.442 157 T N 1.236 115.841 114.554 0.085 0.000 2.812 157 T HA -0.031 4.323 4.350 0.006 0.000 0.264 157 T C 0.199 174.970 174.700 0.118 0.000 1.042 157 T CA 0.825 62.975 62.100 0.085 0.000 1.140 157 T CB 0.206 69.105 68.868 0.051 0.000 0.870 157 T HN 0.331 nan 8.240 nan 0.000 0.445 158 V N 0.604 120.576 119.914 0.098 0.000 2.789 158 V HA 0.607 4.731 4.120 0.006 0.000 0.311 158 V C -1.693 174.472 176.094 0.118 0.000 1.073 158 V CA -1.470 60.879 62.300 0.082 0.000 0.921 158 V CB 1.738 33.463 31.823 -0.164 0.000 1.009 158 V HN 0.284 nan 8.190 nan 0.000 0.426 159 F N 8.880 128.832 119.950 0.004 0.000 2.438 159 F HA 0.525 5.056 4.527 0.007 0.000 0.360 159 F C -1.638 174.123 175.800 -0.065 0.000 1.118 159 F CA -1.844 56.130 58.000 -0.044 0.000 1.164 159 F CB 1.785 40.738 39.000 -0.079 0.000 1.131 159 F HN 0.445 nan 8.300 nan 0.000 0.527 160 P HA -0.118 nan 4.420 nan 0.000 0.219 160 P C 0.639 177.743 177.300 -0.326 0.000 1.146 160 P CA 1.447 64.313 63.100 -0.391 0.000 0.808 160 P CB 0.149 31.589 31.700 -0.433 0.000 0.779 161 R N -1.670 118.526 120.500 -0.507 0.000 2.552 161 R HA 0.265 4.609 4.340 0.006 0.000 0.314 161 R C 0.302 176.659 176.300 0.095 0.000 1.041 161 R CA -0.636 55.369 56.100 -0.158 0.000 1.076 161 R CB -0.374 29.850 30.300 -0.126 0.000 1.290 161 R HN 0.171 nan 8.270 nan 0.000 0.563 162 M N 0.324 120.025 119.600 0.169 0.000 2.248 162 M HA 0.028 4.512 4.480 0.006 0.000 0.343 162 M C 1.140 177.117 176.300 -0.538 0.000 1.243 162 M CA 1.203 56.411 55.300 -0.153 0.000 1.025 162 M CB 0.468 33.103 32.600 0.059 0.000 1.759 162 M HN 0.463 nan 8.290 nan 0.000 0.452 163 G N 3.022 110.841 108.800 -1.635 0.000 2.168 163 G HA2 -0.246 3.717 3.960 0.006 0.000 0.257 163 G HA3 -0.246 3.717 3.960 0.006 0.000 0.257 163 G C 0.066 174.852 174.900 -0.189 0.000 0.997 163 G CA 0.241 44.893 45.100 -0.747 0.000 0.708 163 G HN 0.887 nan 8.290 nan 0.000 0.520 164 C N 0.004 119.134 119.300 -0.282 0.000 2.401 164 C HA 0.678 5.142 4.460 0.006 0.000 0.356 164 C C -1.698 173.453 174.990 0.268 0.000 1.192 164 C CA -1.561 57.499 59.018 0.071 0.000 2.028 164 C CB 1.600 29.352 27.740 0.019 0.000 2.344 164 C HN 0.321 nan 8.230 nan 0.000 0.525 165 P HA 0.138 nan 4.420 nan 0.000 0.265 165 P C -0.371 177.073 177.300 0.241 0.000 1.193 165 P CA 1.027 64.281 63.100 0.258 0.000 0.765 165 P CB 0.204 32.002 31.700 0.163 0.000 0.823 166 D N 0.787 121.320 120.400 0.222 0.000 2.870 166 D HA -0.218 4.426 4.640 0.006 0.000 0.228 166 D C 0.385 176.768 176.300 0.138 0.000 1.147 166 D CA 0.898 54.974 54.000 0.126 0.000 0.757 166 D CB -1.751 39.102 40.800 0.087 0.000 1.091 166 D HN 0.566 nan 8.370 nan 0.000 0.429 167 F N -0.397 119.568 119.950 0.024 0.000 2.714 167 F HA 0.233 4.764 4.527 0.006 0.000 0.294 167 F C 0.815 176.533 175.800 -0.136 0.000 1.120 167 F CA -0.600 57.421 58.000 0.036 0.000 1.398 167 F CB 0.172 39.251 39.000 0.132 0.000 1.120 167 F HN 0.049 nan 8.300 nan 0.000 0.589 168 I N 0.030 120.057 120.570 -0.904 0.000 2.603 168 I HA 0.410 4.584 4.170 0.006 0.000 0.300 168 I C -0.211 175.668 176.117 -0.397 0.000 1.017 168 I CA -1.336 59.494 61.300 -0.784 0.000 1.098 168 I CB 1.557 38.981 38.000 -0.960 0.000 1.279 168 I HN 0.017 nan 8.210 nan 0.000 0.437 169 N N 5.351 123.881 118.700 -0.284 0.000 2.906 169 N HA 0.136 4.880 4.740 0.006 0.000 0.282 169 N C -0.819 174.620 175.510 -0.118 0.000 1.293 169 N CA 0.027 52.989 53.050 -0.146 0.000 1.059 169 N CB -0.100 38.340 38.487 -0.078 0.000 1.388 169 N HN 0.527 nan 8.380 nan 0.000 0.533 170 I N 0.779 121.253 120.570 -0.159 0.000 2.418 170 I HA 0.221 4.395 4.170 0.006 0.000 0.287 170 I C -0.118 175.941 176.117 -0.098 0.000 1.008 170 I CA -0.949 60.277 61.300 -0.122 0.000 1.104 170 I CB 1.712 39.622 38.000 -0.150 0.000 1.264 170 I HN 0.018 nan 8.210 nan 0.000 0.438 171 K N 4.244 124.608 120.400 -0.061 0.000 2.412 171 K HA -0.000 4.324 4.320 0.006 0.000 0.281 171 K C 0.145 176.738 176.600 -0.012 0.000 1.027 171 K CA 0.087 56.354 56.287 -0.033 0.000 0.989 171 K CB 0.156 32.642 32.500 -0.024 0.000 0.935 171 K HN 0.545 nan 8.250 nan 0.000 0.475 172 D N 2.012 122.419 120.400 0.012 0.000 2.737 172 D HA -0.119 4.524 4.640 0.006 0.000 0.238 172 D C -1.529 174.817 176.300 0.075 0.000 1.157 172 D CA 0.237 54.277 54.000 0.066 0.000 0.694 172 D CB -0.082 40.767 40.800 0.081 0.000 1.021 172 D HN 0.372 nan 8.370 nan 0.000 0.420 173 P HA -0.059 nan 4.420 nan 0.000 0.233 173 P C 1.124 178.322 177.300 -0.170 0.000 1.167 173 P CA 0.700 63.722 63.100 -0.130 0.000 0.770 173 P CB -0.228 31.224 31.700 -0.413 0.000 0.837 174 W N 1.441 122.815 121.300 0.124 0.000 3.353 174 W HA 0.079 4.742 4.660 0.006 0.000 0.304 174 W C 1.413 178.048 176.519 0.193 0.000 1.273 174 W CA -0.497 56.972 57.345 0.207 0.000 1.773 174 W CB -0.339 29.275 29.460 0.258 0.000 1.095 174 W HN 0.009 nan 8.180 nan 0.000 0.676 175 N N 1.136 120.047 118.700 0.351 0.000 2.434 175 N HA -0.111 4.633 4.740 0.006 0.000 0.196 175 N C 0.066 175.727 175.510 0.250 0.000 1.183 175 N CA 0.783 53.993 53.050 0.266 0.000 0.849 175 N CB -0.870 37.736 38.487 0.199 0.000 0.992 175 N HN 0.243 nan 8.380 nan 0.000 0.460 176 H N -2.880 116.222 119.070 0.053 0.000 2.948 176 H HA 0.474 5.034 4.556 0.006 0.000 0.315 176 H C -1.313 173.967 175.328 -0.080 0.000 1.360 176 H CA -0.868 55.137 56.048 -0.072 0.000 1.125 176 H CB 0.572 30.321 29.762 -0.021 0.000 1.844 176 H HN -0.172 nan 8.280 nan 0.000 0.529 177 K N 0.880 121.179 120.400 -0.167 0.000 2.123 177 K HA 0.224 4.548 4.320 0.006 0.000 0.248 177 K C -0.221 176.564 176.600 0.308 0.000 0.969 177 K CA -0.949 55.294 56.287 -0.074 0.000 0.882 177 K CB 1.091 33.475 32.500 -0.193 0.000 1.080 177 K HN 0.666 nan 8.250 nan 0.000 0.441 178 N N 0.831 119.899 118.700 0.614 0.000 3.044 178 N HA 0.131 4.875 4.740 0.006 0.000 0.254 178 N C 0.093 175.759 175.510 0.259 0.000 1.253 178 N CA -0.420 52.867 53.050 0.395 0.000 0.944 178 N CB 1.186 39.928 38.487 0.426 0.000 1.217 178 N HN 0.561 nan 8.380 nan 0.000 0.498 179 A N 0.787 123.733 122.820 0.210 0.000 2.121 179 A HA 0.117 4.441 4.320 0.006 0.000 0.218 179 A C 2.023 179.550 177.584 -0.096 0.000 1.154 179 A CA 1.316 53.363 52.037 0.017 0.000 0.679 179 A CB -0.296 18.792 19.000 0.147 0.000 0.795 179 A HN 0.647 nan 8.150 nan 0.000 0.458 180 A N 0.162 122.983 122.820 0.001 0.000 1.843 180 A HA 0.010 4.334 4.320 0.006 0.000 0.213 180 A C 2.511 180.087 177.584 -0.012 0.000 1.202 180 A CA 2.037 54.084 52.037 0.016 0.000 0.607 180 A CB -0.801 18.243 19.000 0.073 0.000 0.847 180 A HN 0.908 nan 8.150 nan 0.000 0.445 181 S N -2.036 113.675 115.700 0.018 0.000 2.456 181 S HA 0.076 4.549 4.470 0.006 0.000 0.224 181 S C 1.049 175.618 174.600 -0.052 0.000 1.035 181 S CA 0.678 58.895 58.200 0.028 0.000 0.940 181 S CB -0.210 63.059 63.200 0.116 0.000 0.799 181 S HN 0.496 nan 8.310 nan 0.000 0.508 182 R N 0.887 121.310 120.500 -0.127 0.000 3.863 182 R HA -0.129 4.215 4.340 0.006 0.000 0.313 182 R C 0.066 176.384 176.300 0.030 0.000 1.202 182 R CA 0.702 56.638 56.100 -0.274 0.000 0.852 182 R CB -2.627 27.297 30.300 -0.627 0.000 1.292 182 R HN 0.547 nan 8.270 nan 0.000 0.519 183 S N 0.122 115.902 115.700 0.134 0.000 2.579 183 S HA 0.168 4.642 4.470 0.006 0.000 0.275 183 S C 1.549 176.177 174.600 0.047 0.000 1.345 183 S CA -0.464 57.832 58.200 0.160 0.000 1.031 183 S CB 0.673 64.055 63.200 0.304 0.000 0.892 183 S HN 0.346 nan 8.310 nan 0.000 0.529 184 L N 3.105 124.152 121.223 -0.294 0.000 2.465 184 L HA 0.045 4.389 4.340 0.006 0.000 0.224 184 L C 0.684 177.177 176.870 -0.630 0.000 1.145 184 L CA 0.864 55.217 54.840 -0.812 0.000 0.834 184 L CB -0.448 40.733 42.059 -1.462 0.000 0.944 184 L HN 0.694 nan 8.230 nan 0.000 0.451 185 F N -1.805 118.422 119.950 0.462 0.000 2.658 185 F HA 0.246 4.777 4.527 0.006 0.000 0.293 185 F C 0.701 176.814 175.800 0.523 0.000 0.986 185 F CA -0.462 57.881 58.000 0.573 0.000 1.182 185 F CB 0.285 39.589 39.000 0.507 0.000 0.965 185 F HN -0.287 nan 8.300 nan 0.000 0.659 186 L N 3.182 124.729 121.223 0.540 0.000 2.264 186 L HA 0.444 4.788 4.340 0.006 0.000 0.287 186 L C -2.542 174.474 176.870 0.244 0.000 1.039 186 L CA -1.952 53.065 54.840 0.296 0.000 0.829 186 L CB 0.670 42.776 42.059 0.079 0.000 1.211 186 L HN -0.311 nan 8.230 nan 0.000 0.427 187 P HA -0.017 nan 4.420 nan 0.000 0.268 187 P C -0.057 177.236 177.300 -0.012 0.000 1.208 187 P CA -0.062 62.901 63.100 -0.228 0.000 0.777 187 P CB 0.748 32.126 31.700 -0.537 0.000 0.875 188 D N 0.928 121.352 120.400 0.039 0.000 2.378 188 D HA -0.070 4.574 4.640 0.006 0.000 0.227 188 D C 1.086 177.390 176.300 0.008 0.000 1.012 188 D CA 0.813 54.847 54.000 0.058 0.000 0.905 188 D CB -0.155 40.700 40.800 0.091 0.000 0.895 188 D HN 0.406 nan 8.370 nan 0.000 0.532 189 E N -0.456 119.732 120.200 -0.021 0.000 2.427 189 E HA -0.076 4.278 4.350 0.006 0.000 0.196 189 E C 2.081 178.642 176.600 -0.064 0.000 1.028 189 E CA 0.046 56.415 56.400 -0.051 0.000 0.864 189 E CB 0.122 29.775 29.700 -0.079 0.000 0.813 189 E HN 0.240 nan 8.360 nan 0.000 0.514 190 V N -1.217 118.681 119.914 -0.027 0.000 3.305 190 V HA 0.054 4.177 4.120 0.006 0.000 0.269 190 V C 0.820 176.865 176.094 -0.082 0.000 1.157 190 V CA 0.527 62.864 62.300 0.061 0.000 1.157 190 V CB -0.625 31.309 31.823 0.187 0.000 0.772 190 V HN 0.025 nan 8.190 nan 0.000 0.498 191 I N 2.016 122.470 120.570 -0.193 0.000 2.385 191 I HA 0.304 4.478 4.170 0.006 0.000 0.294 191 I C 0.481 176.406 176.117 -0.321 0.000 0.988 191 I CA -0.399 60.638 61.300 -0.440 0.000 1.265 191 I CB 0.959 38.758 38.000 -0.336 0.000 1.388 191 I HN 0.142 nan 8.210 nan 0.000 0.480 192 N N 5.248 123.688 118.700 -0.433 0.000 2.454 192 N HA 0.011 4.755 4.740 0.006 0.000 0.254 192 N C 0.868 176.406 175.510 0.046 0.000 1.228 192 N CA 0.298 53.228 53.050 -0.199 0.000 0.900 192 N CB 0.894 39.166 38.487 -0.358 0.000 1.089 192 N HN 0.549 nan 8.380 nan 0.000 0.449 193 R N 1.231 121.758 120.500 0.045 0.000 2.189 193 R HA -0.019 4.325 4.340 0.006 0.000 0.223 193 R C 0.260 176.577 176.300 0.029 0.000 1.092 193 R CA 0.515 56.617 56.100 0.003 0.000 0.989 193 R CB -0.195 30.053 30.300 -0.085 0.000 0.876 193 R HN 0.592 nan 8.270 nan 0.000 0.457 194 H N 0.915 120.097 119.070 0.187 0.000 3.070 194 H HA -0.045 4.514 4.556 0.006 0.000 0.313 194 H C 1.765 177.143 175.328 0.084 0.000 0.997 194 H CA 0.320 56.454 56.048 0.143 0.000 1.438 194 H CB 1.161 31.041 29.762 0.197 0.000 1.455 194 H HN -0.016 nan 8.280 nan 0.000 0.575 195 V N 2.421 122.377 119.914 0.070 0.000 2.469 195 V HA -0.276 3.848 4.120 0.006 0.000 0.251 195 V C 2.452 178.582 176.094 0.060 0.000 1.064 195 V CA 1.869 64.181 62.300 0.020 0.000 1.066 195 V CB -0.629 31.137 31.823 -0.095 0.000 0.667 195 V HN 0.695 nan 8.190 nan 0.000 0.461 196 R N -0.149 120.379 120.500 0.047 0.000 2.140 196 R HA -0.212 4.132 4.340 0.006 0.000 0.250 196 R C 2.057 178.328 176.300 -0.048 0.000 1.150 196 R CA 2.665 58.754 56.100 -0.020 0.000 0.966 196 R CB -0.409 29.700 30.300 -0.318 0.000 0.869 196 R HN 0.580 nan 8.270 nan 0.000 0.445 197 F N 0.261 120.328 119.950 0.194 0.000 2.118 197 F HA 0.050 4.582 4.527 0.008 0.000 0.293 197 F C -0.744 175.167 175.800 0.184 0.000 1.102 197 F CA 0.310 58.423 58.000 0.188 0.000 1.247 197 F CB -1.504 37.509 39.000 0.022 0.000 1.017 197 F HN 0.131 nan 8.300 nan 0.000 0.475 198 P HA -0.127 nan 4.420 nan 0.000 0.222 198 P C 1.015 178.419 177.300 0.172 0.000 1.147 198 P CA 1.409 64.620 63.100 0.185 0.000 0.790 198 P CB -0.097 31.671 31.700 0.114 0.000 0.780 199 N N 0.252 119.055 118.700 0.172 0.000 2.062 199 N HA -0.112 4.632 4.740 0.006 0.000 0.191 199 N C 1.831 177.444 175.510 0.171 0.000 1.042 199 N CA 1.156 54.304 53.050 0.164 0.000 0.845 199 N CB -1.086 37.515 38.487 0.190 0.000 1.024 199 N HN 0.001 nan 8.380 nan 0.000 0.424 200 L N 0.095 121.437 121.223 0.199 0.000 2.021 200 L HA -0.257 4.087 4.340 0.006 0.000 0.215 200 L C 2.181 179.138 176.870 0.146 0.000 1.074 200 L CA 1.795 56.750 54.840 0.191 0.000 0.760 200 L CB -1.052 41.162 42.059 0.257 0.000 0.889 200 L HN 0.307 nan 8.230 nan 0.000 0.433 201 T N -0.251 114.421 114.554 0.196 0.000 2.635 201 T HA -0.256 4.098 4.350 0.006 0.000 0.267 201 T C 1.926 176.661 174.700 0.059 0.000 1.040 201 T CA 1.588 63.774 62.100 0.143 0.000 1.156 201 T CB -0.378 68.630 68.868 0.234 0.000 0.863 201 T HN 0.497 nan 8.240 nan 0.000 0.430 202 A N 1.287 124.147 122.820 0.066 0.000 1.855 202 A HA -0.053 4.271 4.320 0.006 0.000 0.215 202 A C 2.662 180.235 177.584 -0.019 0.000 1.191 202 A CA 1.886 53.935 52.037 0.019 0.000 0.613 202 A CB -1.050 17.978 19.000 0.046 0.000 0.829 202 A HN 0.416 nan 8.150 nan 0.000 0.442 203 S N -0.043 115.675 115.700 0.031 0.000 2.365 203 S HA -0.190 4.284 4.470 0.006 0.000 0.225 203 S C 1.812 176.280 174.600 -0.220 0.000 1.039 203 S CA 1.792 59.995 58.200 0.005 0.000 1.033 203 S CB -0.559 62.727 63.200 0.144 0.000 0.887 203 S HN 0.521 nan 8.310 nan 0.000 0.447 204 I N 0.699 121.185 120.570 -0.141 0.000 2.252 204 I HA -0.159 4.015 4.170 0.006 0.000 0.245 204 I C 2.713 178.693 176.117 -0.228 0.000 1.102 204 I CA 1.067 62.250 61.300 -0.195 0.000 1.385 204 I CB -0.287 37.659 38.000 -0.090 0.000 1.064 204 I HN 0.201 nan 8.210 nan 0.000 0.414 205 R N 0.643 121.045 120.500 -0.164 0.000 2.070 205 R HA -0.155 4.189 4.340 0.006 0.000 0.233 205 R C 2.324 178.505 176.300 -0.198 0.000 1.137 205 R CA 2.214 58.226 56.100 -0.147 0.000 0.945 205 R CB -0.326 29.914 30.300 -0.101 0.000 0.845 205 R HN 0.257 nan 8.270 nan 0.000 0.430 206 T N 0.847 115.251 114.554 -0.251 0.000 2.684 206 T HA -0.209 4.145 4.350 0.006 0.000 0.267 206 T C 1.785 176.203 174.700 -0.470 0.000 1.036 206 T CA 1.659 63.570 62.100 -0.314 0.000 1.148 206 T CB -0.348 68.292 68.868 -0.379 0.000 0.863 206 T HN 0.353 nan 8.240 nan 0.000 0.436 207 R N 1.038 121.006 120.500 -0.887 0.000 2.080 207 R HA -0.096 4.248 4.340 0.006 0.000 0.236 207 R C 2.633 178.710 176.300 -0.372 0.000 1.137 207 R CA 1.672 57.164 56.100 -1.014 0.000 0.943 207 R CB -0.240 29.140 30.300 -1.534 0.000 0.846 207 R HN 0.270 nan 8.270 nan 0.000 0.431 208 R N -0.446 119.883 120.500 -0.285 0.000 2.105 208 R HA -0.109 4.235 4.340 0.006 0.000 0.239 208 R C 0.987 177.247 176.300 -0.066 0.000 1.135 208 R CA 1.577 57.593 56.100 -0.140 0.000 0.967 208 R CB -0.312 29.911 30.300 -0.128 0.000 0.861 208 R HN 0.599 nan 8.270 nan 0.000 0.442 209 G N 0.400 109.161 108.800 -0.065 0.000 2.160 209 G HA2 -0.284 3.680 3.960 0.006 0.000 0.251 209 G HA3 -0.284 3.680 3.960 0.006 0.000 0.251 209 G C -0.604 174.302 174.900 0.010 0.000 1.008 209 G CA 0.766 45.873 45.100 0.012 0.000 0.724 209 G HN 0.526 nan 8.290 nan 0.000 0.514 210 E N -0.751 119.435 120.200 -0.025 0.000 2.375 210 E HA 0.327 4.681 4.350 0.006 0.000 0.280 210 E C -0.390 176.191 176.600 -0.032 0.000 0.972 210 E CA -1.170 55.220 56.400 -0.018 0.000 0.782 210 E CB 1.520 31.215 29.700 -0.009 0.000 1.229 210 E HN 0.212 nan 8.360 nan 0.000 0.439 211 K N 1.195 121.584 120.400 -0.018 0.000 2.527 211 K HA 0.037 4.361 4.320 0.006 0.000 0.278 211 K C 0.536 177.124 176.600 -0.019 0.000 0.981 211 K CA -0.082 56.198 56.287 -0.013 0.000 1.009 211 K CB 0.156 32.672 32.500 0.026 0.000 0.895 211 K HN 0.385 nan 8.250 nan 0.000 0.493 212 V N 0.104 119.993 119.914 -0.042 0.000 3.083 212 V HA -0.055 4.068 4.120 0.006 0.000 0.303 212 V C 0.179 176.235 176.094 -0.064 0.000 1.151 212 V CA -0.562 61.699 62.300 -0.065 0.000 1.275 212 V CB 0.480 32.249 31.823 -0.089 0.000 0.950 212 V HN 0.898 nan 8.190 nan 0.000 0.506 213 C N 6.813 126.063 119.300 -0.082 0.000 2.505 213 C HA 0.824 5.288 4.460 0.006 0.000 0.342 213 C C -0.532 174.379 174.990 -0.131 0.000 1.121 213 C CA -0.535 58.436 59.018 -0.078 0.000 1.306 213 C CB 0.490 28.240 27.740 0.017 0.000 1.897 213 C HN 0.993 nan 8.230 nan 0.000 0.446 214 M N 5.692 125.167 119.600 -0.208 0.000 2.053 214 M HA 0.394 4.878 4.480 0.006 0.000 0.297 214 M C -0.559 175.617 176.300 -0.206 0.000 0.921 214 M CA 0.190 55.356 55.300 -0.223 0.000 0.918 214 M CB 0.946 33.373 32.600 -0.288 0.000 1.499 214 M HN 0.595 nan 8.290 nan 0.000 0.422 215 N N 1.587 120.207 118.700 -0.133 0.000 2.426 215 N HA 0.541 5.285 4.740 0.006 0.000 0.257 215 N C -1.201 174.367 175.510 0.097 0.000 1.002 215 N CA -0.465 52.557 53.050 -0.045 0.000 0.942 215 N CB 1.496 39.856 38.487 -0.211 0.000 1.112 215 N HN 0.320 nan 8.380 nan 0.000 0.499 216 V N 4.198 124.182 119.914 0.116 0.000 2.459 216 V HA 0.432 4.556 4.120 0.006 0.000 0.295 216 V C -1.964 174.210 176.094 0.132 0.000 1.029 216 V CA -2.005 60.360 62.300 0.109 0.000 0.874 216 V CB 1.698 33.454 31.823 -0.112 0.000 0.985 216 V HN 0.595 nan 8.190 nan 0.000 0.438 217 P HA 0.043 nan 4.420 nan 0.000 0.264 217 P C -0.400 176.771 177.300 -0.216 0.000 1.193 217 P CA 0.017 62.869 63.100 -0.413 0.000 0.763 217 P CB 0.615 32.121 31.700 -0.322 0.000 0.810 218 M N 4.171 123.567 119.600 -0.340 0.000 2.217 218 M HA 0.128 4.612 4.480 0.006 0.000 0.354 218 M C 0.053 176.318 176.300 -0.058 0.000 1.225 218 M CA -0.696 54.489 55.300 -0.192 0.000 1.137 218 M CB 0.253 32.636 32.600 -0.361 0.000 1.576 218 M HN 0.323 nan 8.290 nan 0.000 0.461 219 Y N 5.246 125.530 120.300 -0.026 0.000 2.597 219 Y HA 0.065 4.619 4.550 0.006 0.000 0.336 219 Y C -0.486 175.422 175.900 0.013 0.000 1.216 219 Y CA 0.224 58.333 58.100 0.016 0.000 1.463 219 Y CB 0.509 39.017 38.460 0.080 0.000 1.303 219 Y HN 0.372 nan 8.280 nan 0.000 0.576 220 K N 5.879 125.845 120.400 -0.724 0.000 2.354 220 K HA 0.187 4.511 4.320 0.006 0.000 0.257 220 K C -0.995 175.281 176.600 -0.540 0.000 1.062 220 K CA -0.489 55.522 56.287 -0.460 0.000 0.971 220 K CB 0.675 32.992 32.500 -0.306 0.000 1.305 220 K HN 0.696 nan 8.250 nan 0.000 0.449 221 D N 1.334 121.572 120.400 -0.270 0.000 2.387 221 D HA 0.139 4.783 4.640 0.006 0.000 0.255 221 D C 1.304 177.605 176.300 0.003 0.000 1.081 221 D CA -0.814 53.152 54.000 -0.057 0.000 0.994 221 D CB 1.283 42.251 40.800 0.279 0.000 1.127 221 D HN 0.220 nan 8.370 nan 0.000 0.513 222 I N 1.722 122.323 120.570 0.052 0.000 2.236 222 I HA -0.232 3.942 4.170 0.006 0.000 0.249 222 I C 1.425 177.553 176.117 0.018 0.000 1.102 222 I CA 2.003 63.314 61.300 0.019 0.000 1.365 222 I CB -0.161 37.845 38.000 0.010 0.000 1.051 222 I HN 0.415 nan 8.210 nan 0.000 0.420 223 A N -1.203 121.646 122.820 0.048 0.000 2.535 223 A HA 0.332 4.656 4.320 0.006 0.000 0.273 223 A C 0.836 178.458 177.584 0.063 0.000 1.267 223 A CA -0.145 51.916 52.037 0.041 0.000 0.940 223 A CB -0.723 18.297 19.000 0.034 0.000 1.101 223 A HN 0.297 nan 8.150 nan 0.000 0.521 224 T N 3.658 118.255 114.554 0.072 0.000 2.853 224 T HA 0.320 4.674 4.350 0.006 0.000 0.298 224 T C -2.303 172.444 174.700 0.079 0.000 0.978 224 T CA -0.309 61.860 62.100 0.116 0.000 1.152 224 T CB 0.371 69.282 68.868 0.073 0.000 0.914 224 T HN 0.201 nan 8.240 nan 0.000 0.539 225 P HA 0.018 nan 4.420 nan 0.000 0.266 225 P C 0.936 178.227 177.300 -0.014 0.000 1.186 225 P CA -0.008 63.145 63.100 0.088 0.000 0.767 225 P CB 0.596 32.415 31.700 0.199 0.000 0.820 226 E N -0.228 119.963 120.200 -0.015 0.000 2.230 226 E HA -0.023 4.331 4.350 0.006 0.000 0.192 226 E C 0.767 177.332 176.600 -0.059 0.000 0.987 226 E CA 1.073 57.447 56.400 -0.043 0.000 0.841 226 E CB 0.044 29.732 29.700 -0.021 0.000 0.783 226 E HN 0.628 nan 8.360 nan 0.000 0.481 227 T N -1.337 113.194 114.554 -0.039 0.000 2.942 227 T HA 0.199 4.553 4.350 0.006 0.000 0.289 227 T C -0.189 174.464 174.700 -0.079 0.000 1.044 227 T CA -0.980 61.091 62.100 -0.049 0.000 1.023 227 T CB 2.116 70.982 68.868 -0.003 0.000 1.123 227 T HN -0.301 nan 8.240 nan 0.000 0.512 228 D N 1.741 122.077 120.400 -0.108 0.000 2.422 228 D HA 0.044 4.688 4.640 0.006 0.000 0.263 228 D C 0.668 177.114 176.300 0.243 0.000 1.334 228 D CA -0.316 53.671 54.000 -0.021 0.000 1.105 228 D CB -0.031 40.764 40.800 -0.008 0.000 1.107 228 D HN 0.640 nan 8.370 nan 0.000 0.522 229 D N 0.580 121.209 120.400 0.382 0.000 2.371 229 D HA -0.146 4.498 4.640 0.006 0.000 0.234 229 D C 1.379 177.871 176.300 0.320 0.000 1.049 229 D CA 0.323 54.502 54.000 0.299 0.000 0.907 229 D CB -0.261 40.693 40.800 0.258 0.000 0.891 229 D HN 0.223 nan 8.370 nan 0.000 0.531 230 S N -0.398 115.556 115.700 0.424 0.000 2.527 230 S HA 0.027 4.501 4.470 0.006 0.000 0.222 230 S C 0.920 175.835 174.600 0.525 0.000 0.985 230 S CA -0.547 57.903 58.200 0.418 0.000 0.921 230 S CB -0.602 62.851 63.200 0.421 0.000 0.772 230 S HN 0.212 nan 8.310 nan 0.000 0.529 231 I N 2.715 123.544 120.570 0.433 0.000 2.813 231 I HA 0.208 4.382 4.170 0.006 0.000 0.287 231 I C -0.034 176.244 176.117 0.269 0.000 1.196 231 I CA -0.168 61.345 61.300 0.354 0.000 1.421 231 I CB 0.348 38.451 38.000 0.172 0.000 1.365 231 I HN 0.480 nan 8.210 nan 0.000 0.591 232 Y N 2.531 122.834 120.300 0.005 0.000 2.625 232 Y HA 0.588 5.142 4.550 0.006 0.000 0.338 232 Y C -1.083 174.743 175.900 -0.125 0.000 1.123 232 Y CA -1.823 56.236 58.100 -0.067 0.000 1.046 232 Y CB 0.592 38.990 38.460 -0.103 0.000 1.299 232 Y HN 0.435 nan 8.280 nan 0.000 0.464 233 D N 1.201 121.577 120.400 -0.040 0.000 2.283 233 D HA 0.541 5.185 4.640 0.006 0.000 0.248 233 D C -0.809 175.402 176.300 -0.147 0.000 1.072 233 D CA -0.130 53.789 54.000 -0.135 0.000 0.929 233 D CB 1.125 41.892 40.800 -0.056 0.000 1.182 233 D HN 0.775 nan 8.370 nan 0.000 0.433 234 R N 1.205 121.559 120.500 -0.243 0.000 2.734 234 R HA 0.329 4.673 4.340 0.006 0.000 0.271 234 R C -1.209 174.975 176.300 -0.194 0.000 1.021 234 R CA -0.599 55.334 56.100 -0.278 0.000 0.893 234 R CB 1.376 31.338 30.300 -0.564 0.000 1.244 234 R HN 0.383 nan 8.270 nan 0.000 0.464 235 D N 1.492 121.809 120.400 -0.138 0.000 2.720 235 D HA 0.071 4.715 4.640 0.006 0.000 0.285 235 D C 0.227 176.584 176.300 0.095 0.000 1.359 235 D CA 0.056 54.053 54.000 -0.006 0.000 0.818 235 D CB 0.436 41.256 40.800 0.033 0.000 1.108 235 D HN 0.429 nan 8.370 nan 0.000 0.474 236 W N 0.150 121.271 121.300 -0.299 0.000 2.494 236 W HA 0.138 4.803 4.660 0.007 0.000 0.286 236 W C 0.546 176.664 176.519 -0.668 0.000 1.218 236 W CA 0.119 57.090 57.345 -0.623 0.000 1.313 236 W CB -0.183 28.644 29.460 -1.055 0.000 1.105 236 W HN -0.088 nan 8.180 nan 0.000 0.561 237 F N -0.078 119.980 119.950 0.179 0.000 2.547 237 F HA 0.477 5.008 4.527 0.006 0.000 0.316 237 F C -0.379 175.405 175.800 -0.027 0.000 1.121 237 F CA -1.270 56.779 58.000 0.081 0.000 0.911 237 F CB 0.947 39.996 39.000 0.082 0.000 1.179 237 F HN -0.549 nan 8.300 nan 0.000 0.443 238 L N 4.924 126.217 121.223 0.117 0.000 2.346 238 L HA 0.507 4.851 4.340 0.006 0.000 0.276 238 L C -1.612 175.049 176.870 -0.348 0.000 1.006 238 L CA -1.644 53.096 54.840 -0.167 0.000 0.817 238 L CB 2.270 44.241 42.059 -0.147 0.000 1.272 238 L HN 0.378 nan 8.230 nan 0.000 0.421 239 P HA 0.021 nan 4.420 nan 0.000 0.240 239 P C 0.738 177.914 177.300 -0.207 0.000 1.190 239 P CA 0.444 63.175 63.100 -0.614 0.000 0.781 239 P CB 0.536 31.895 31.700 -0.569 0.000 0.931 240 E N 0.550 120.691 120.200 -0.098 0.000 2.118 240 E HA -0.167 4.187 4.350 0.006 0.000 0.195 240 E C 1.435 178.022 176.600 -0.022 0.000 0.992 240 E CA 1.240 57.620 56.400 -0.033 0.000 0.804 240 E CB -0.694 28.996 29.700 -0.016 0.000 0.741 240 E HN 0.202 nan 8.360 nan 0.000 0.458 241 D N -0.379 120.017 120.400 -0.006 0.000 2.371 241 D HA -0.057 4.586 4.640 0.006 0.000 0.221 241 D C 0.999 177.234 176.300 -0.109 0.000 0.986 241 D CA 0.598 54.550 54.000 -0.080 0.000 0.899 241 D CB 0.233 40.987 40.800 -0.076 0.000 0.902 241 D HN -0.012 nan 8.370 nan 0.000 0.530 242 K N 0.023 120.378 120.400 -0.074 0.000 2.358 242 K HA 0.143 4.467 4.320 0.006 0.000 0.200 242 K C 1.465 178.027 176.600 -0.063 0.000 1.030 242 K CA 0.011 56.260 56.287 -0.063 0.000 1.097 242 K CB 0.575 33.062 32.500 -0.022 0.000 0.862 242 K HN 0.249 nan 8.250 nan 0.000 0.534 243 E N 1.027 121.192 120.200 -0.059 0.000 2.107 243 E HA -0.079 4.275 4.350 0.006 0.000 0.191 243 E C 1.881 178.417 176.600 -0.107 0.000 0.982 243 E CA 0.946 57.318 56.400 -0.046 0.000 0.809 243 E CB 0.004 29.705 29.700 0.001 0.000 0.756 243 E HN 0.223 nan 8.360 nan 0.000 0.459 244 A N 2.050 124.769 122.820 -0.168 0.000 1.908 244 A HA -0.253 4.071 4.320 0.006 0.000 0.218 244 A C 2.085 179.412 177.584 -0.428 0.000 1.181 244 A CA 1.671 53.441 52.037 -0.445 0.000 0.627 244 A CB -0.432 18.342 19.000 -0.377 0.000 0.818 244 A HN 0.086 nan 8.150 nan 0.000 0.445 245 K N -0.233 120.023 120.400 -0.241 0.000 2.103 245 K HA -0.107 4.217 4.320 0.006 0.000 0.207 245 K C 1.729 178.237 176.600 -0.153 0.000 1.048 245 K CA 1.605 57.790 56.287 -0.170 0.000 0.930 245 K CB -0.287 32.149 32.500 -0.107 0.000 0.716 245 K HN 0.516 nan 8.250 nan 0.000 0.444 246 L N -0.311 120.830 121.223 -0.137 0.000 2.270 246 L HA 0.024 4.368 4.340 0.006 0.000 0.210 246 L C 2.440 179.237 176.870 -0.122 0.000 1.104 246 L CA 0.787 55.565 54.840 -0.103 0.000 0.804 246 L CB -0.170 41.851 42.059 -0.064 0.000 0.937 246 L HN 0.208 nan 8.230 nan 0.000 0.450 247 A N -0.317 122.401 122.820 -0.170 0.000 1.956 247 A HA 0.075 4.399 4.320 0.006 0.000 0.212 247 A C 1.525 179.016 177.584 -0.155 0.000 1.188 247 A CA 0.473 52.439 52.037 -0.118 0.000 0.675 247 A CB -0.251 18.747 19.000 -0.003 0.000 0.845 247 A HN 0.386 nan 8.150 nan 0.000 0.455 248 S N 0.086 115.581 115.700 -0.342 0.000 2.596 248 S HA 0.468 4.942 4.470 0.006 0.000 0.260 248 S C -0.258 174.258 174.600 -0.139 0.000 1.336 248 S CA -0.186 57.866 58.200 -0.247 0.000 0.993 248 S CB 0.545 63.508 63.200 -0.394 0.000 0.923 248 S HN 0.374 nan 8.310 nan 0.000 0.567 249 K N 0.498 120.862 120.400 -0.060 0.000 2.498 249 K HA 0.456 4.780 4.320 0.006 0.000 0.254 249 K C -3.195 173.478 176.600 0.121 0.000 0.933 249 K CA -2.109 54.171 56.287 -0.013 0.000 0.806 249 K CB 1.983 34.398 32.500 -0.142 0.000 1.301 249 K HN 0.341 nan 8.250 nan 0.000 0.432 250 P HA -0.020 nan 4.420 nan 0.000 0.265 250 P C 0.559 177.914 177.300 0.093 0.000 1.193 250 P CA 0.889 64.024 63.100 0.058 0.000 0.765 250 P CB 0.476 32.192 31.700 0.025 0.000 0.823 251 G N 0.858 109.618 108.800 -0.068 0.000 2.162 251 G HA2 -0.250 3.714 3.960 0.006 0.000 0.260 251 G HA3 -0.250 3.714 3.960 0.006 0.000 0.260 251 G C -0.237 174.379 174.900 -0.473 0.000 0.976 251 G CA -0.417 44.531 45.100 -0.255 0.000 0.655 251 G HN 0.401 nan 8.290 nan 0.000 0.533 252 F N 0.256 120.094 119.950 -0.186 0.000 2.529 252 F HA 0.603 5.134 4.527 0.007 0.000 0.320 252 F C 0.874 176.527 175.800 -0.245 0.000 1.118 252 F CA -1.330 56.562 58.000 -0.179 0.000 0.915 252 F CB 1.285 40.219 39.000 -0.111 0.000 1.161 252 F HN -0.009 nan 8.300 nan 0.000 0.445 253 I N 3.920 124.400 120.570 -0.150 0.000 2.742 253 I HA -0.147 4.027 4.170 0.006 0.000 0.287 253 I C -0.546 175.540 176.117 -0.052 0.000 1.186 253 I CA 0.380 61.566 61.300 -0.191 0.000 1.417 253 I CB -0.117 37.798 38.000 -0.142 0.000 1.377 253 I HN 0.482 nan 8.210 nan 0.000 0.556 254 Y N 8.549 128.740 120.300 -0.182 0.000 2.326 254 Y HA 0.637 5.190 4.550 0.006 0.000 0.337 254 Y C -0.490 175.195 175.900 -0.359 0.000 1.023 254 Y CA -0.928 57.067 58.100 -0.175 0.000 1.143 254 Y CB 0.946 39.377 38.460 -0.049 0.000 1.183 254 Y HN 0.480 nan 8.280 nan 0.000 0.485 255 M N 5.576 124.614 119.600 -0.936 0.000 2.464 255 M HA 0.257 4.741 4.480 0.006 0.000 0.308 255 M C -0.973 174.831 176.300 -0.826 0.000 1.127 255 M CA -0.619 54.001 55.300 -1.134 0.000 0.913 255 M CB 2.245 34.137 32.600 -1.179 0.000 1.689 255 M HN 0.743 nan 8.290 nan 0.000 0.445 256 D N 0.117 120.301 120.400 -0.359 0.000 2.692 256 D HA 0.217 4.861 4.640 0.006 0.000 0.290 256 D C -0.755 175.614 176.300 0.116 0.000 1.455 256 D CA -0.052 53.853 54.000 -0.158 0.000 0.796 256 D CB 0.672 41.407 40.800 -0.108 0.000 1.131 256 D HN 0.368 nan 8.370 nan 0.000 0.467 257 S N -0.226 115.630 115.700 0.260 0.000 2.537 257 S HA 0.331 4.804 4.470 0.006 0.000 0.270 257 S C 0.572 175.258 174.600 0.143 0.000 1.142 257 S CA -0.622 57.714 58.200 0.227 0.000 0.870 257 S CB 1.537 64.912 63.200 0.292 0.000 1.112 257 S HN 0.111 nan 8.310 nan 0.000 0.466 258 M N 3.235 122.844 119.600 0.014 0.000 2.202 258 M HA 0.024 4.508 4.480 0.006 0.000 0.262 258 M C 1.692 177.847 176.300 -0.242 0.000 1.063 258 M CA 2.478 57.664 55.300 -0.190 0.000 1.097 258 M CB -0.747 31.658 32.600 -0.325 0.000 1.382 258 M HN 0.845 nan 8.290 nan 0.000 0.413 259 G N -0.766 108.040 108.800 0.010 0.000 2.471 259 G HA2 -0.189 3.775 3.960 0.006 0.000 0.219 259 G HA3 -0.189 3.775 3.960 0.006 0.000 0.219 259 G C 0.983 175.902 174.900 0.031 0.000 1.125 259 G CA 0.255 45.455 45.100 0.166 0.000 0.775 259 G HN 0.449 nan 8.290 nan 0.000 0.548 260 F N 1.346 121.322 119.950 0.044 0.000 2.333 260 F HA 0.098 4.629 4.527 0.007 0.000 0.300 260 F C 2.485 178.279 175.800 -0.011 0.000 1.083 260 F CA 1.007 59.026 58.000 0.030 0.000 1.395 260 F CB 0.008 38.985 39.000 -0.038 0.000 1.056 260 F HN 0.196 nan 8.300 nan 0.000 0.529 261 G N -1.598 107.213 108.800 0.019 0.000 2.808 261 G HA2 -0.004 3.959 3.960 0.006 0.000 0.210 261 G HA3 -0.004 3.959 3.960 0.006 0.000 0.210 261 G C 1.440 176.206 174.900 -0.224 0.000 1.177 261 G CA -0.046 44.959 45.100 -0.158 0.000 0.853 261 G HN -0.037 nan 8.290 nan 0.000 0.625 262 M N 2.046 121.424 119.600 -0.370 0.000 2.630 262 M HA 0.103 4.587 4.480 0.006 0.000 0.254 262 M C 2.280 178.541 176.300 -0.064 0.000 1.092 262 M CA 0.464 55.536 55.300 -0.379 0.000 1.087 262 M CB -0.634 31.509 32.600 -0.762 0.000 1.453 262 M HN 0.269 nan 8.290 nan 0.000 0.509 263 G N -0.935 107.908 108.800 0.073 0.000 3.088 263 G HA2 0.090 4.054 3.960 0.006 0.000 0.212 263 G HA3 0.090 4.054 3.960 0.006 0.000 0.212 263 G C 0.250 175.303 174.900 0.254 0.000 1.173 263 G CA -0.220 45.035 45.100 0.258 0.000 0.779 263 G HN 0.373 nan 8.290 nan 0.000 0.540 264 C N -0.187 119.200 119.300 0.145 0.000 2.349 264 C HA 0.779 5.242 4.460 0.006 0.000 0.361 264 C C 0.522 175.578 174.990 0.111 0.000 1.189 264 C CA -0.338 58.773 59.018 0.156 0.000 2.155 264 C CB 1.555 29.385 27.740 0.150 0.000 2.336 264 C HN 0.266 nan 8.230 nan 0.000 0.540 265 S N -0.122 115.651 115.700 0.121 0.000 2.568 265 S HA 0.814 5.288 4.470 0.006 0.000 0.302 265 S C -0.524 174.135 174.600 0.098 0.000 1.082 265 S CA -0.482 57.774 58.200 0.093 0.000 1.009 265 S CB 1.266 64.510 63.200 0.074 0.000 1.069 265 S HN 1.013 nan 8.310 nan 0.000 0.500 266 C N 1.144 120.501 119.300 0.096 0.000 3.171 266 C HA 0.863 5.326 4.460 0.006 0.000 0.308 266 C C -1.027 174.034 174.990 0.119 0.000 1.334 266 C CA -1.136 57.966 59.018 0.140 0.000 1.473 266 C CB 0.019 27.880 27.740 0.203 0.000 1.866 266 C HN 0.799 nan 8.230 nan 0.000 0.465 267 L N 1.668 122.999 121.223 0.180 0.000 2.289 267 L HA 0.651 4.995 4.340 0.006 0.000 0.285 267 L C -0.209 176.857 176.870 0.326 0.000 1.049 267 L CA 0.507 55.467 54.840 0.200 0.000 0.804 267 L CB 1.049 43.206 42.059 0.163 0.000 1.195 267 L HN 0.908 nan 8.230 nan 0.000 0.428 268 Q N 3.434 123.398 119.800 0.274 0.000 2.394 268 Q HA 0.777 5.121 4.340 0.006 0.000 0.273 268 Q C -1.611 174.572 176.000 0.305 0.000 1.089 268 Q CA -0.950 55.034 55.803 0.302 0.000 0.812 268 Q CB 2.957 31.828 28.738 0.221 0.000 1.353 268 Q HN 0.539 nan 8.270 nan 0.000 0.438 269 V N 1.099 121.230 119.914 0.361 0.000 2.760 269 V HA 0.562 4.686 4.120 0.006 0.000 0.309 269 V C -0.773 175.367 176.094 0.076 0.000 1.077 269 V CA -0.655 61.784 62.300 0.232 0.000 0.910 269 V CB 2.283 34.330 31.823 0.373 0.000 1.008 269 V HN 0.813 nan 8.190 nan 0.000 0.424 270 T N 4.759 119.199 114.554 -0.191 0.000 2.841 270 T HA 0.785 5.139 4.350 0.006 0.000 0.283 270 T C -1.027 173.494 174.700 -0.299 0.000 1.000 270 T CA -0.227 61.818 62.100 -0.091 0.000 0.977 270 T CB 1.042 69.928 68.868 0.031 0.000 0.979 270 T HN 0.327 nan 8.240 nan 0.000 0.446 271 F N 1.329 121.448 119.950 0.281 0.000 2.565 271 F HA 0.510 5.041 4.527 0.007 0.000 0.313 271 F C 0.246 176.187 175.800 0.235 0.000 1.091 271 F CA -1.101 57.073 58.000 0.291 0.000 0.915 271 F CB 2.151 41.251 39.000 0.167 0.000 1.208 271 F HN 0.363 nan 8.300 nan 0.000 0.453 272 Q N 2.287 122.338 119.800 0.419 0.000 2.290 272 Q HA 0.755 5.099 4.340 0.006 0.000 0.259 272 Q C -0.863 175.293 176.000 0.260 0.000 0.941 272 Q CA -0.667 55.317 55.803 0.302 0.000 0.912 272 Q CB 1.622 30.534 28.738 0.289 0.000 1.244 272 Q HN 0.868 nan 8.270 nan 0.000 0.441 273 A N 4.828 127.789 122.820 0.235 0.000 2.264 273 A HA 0.451 4.775 4.320 0.006 0.000 0.304 273 A C -2.017 175.665 177.584 0.164 0.000 1.100 273 A CA -1.485 50.665 52.037 0.188 0.000 0.839 273 A CB 0.193 19.318 19.000 0.208 0.000 1.121 273 A HN 0.763 nan 8.150 nan 0.000 0.496 274 P HA -0.058 nan 4.420 nan 0.000 0.220 274 P C -0.341 177.030 177.300 0.119 0.000 1.148 274 P CA 1.821 64.974 63.100 0.089 0.000 0.803 274 P CB 0.028 31.756 31.700 0.047 0.000 0.782 275 N N -4.113 114.673 118.700 0.143 0.000 3.227 275 N HA 0.063 4.807 4.740 0.006 0.000 0.241 275 N C 0.220 175.763 175.510 0.054 0.000 1.480 275 N CA -0.802 52.325 53.050 0.129 0.000 0.886 275 N CB -0.328 38.185 38.487 0.044 0.000 1.406 275 N HN -0.258 nan 8.380 nan 0.000 0.514 276 I N -0.237 120.161 120.570 -0.288 0.000 2.335 276 I HA -0.240 3.933 4.170 0.006 0.000 0.251 276 I C 0.792 176.849 176.117 -0.099 0.000 1.129 276 I CA 1.528 62.529 61.300 -0.498 0.000 1.402 276 I CB -0.189 37.087 38.000 -1.206 0.000 1.069 276 I HN 0.474 nan 8.210 nan 0.000 0.424 277 N N 1.071 119.727 118.700 -0.073 0.000 2.142 277 N HA -0.148 4.596 4.740 0.006 0.000 0.186 277 N C 1.697 177.257 175.510 0.084 0.000 1.023 277 N CA 1.006 54.051 53.050 -0.008 0.000 0.852 277 N CB -0.251 38.219 38.487 -0.029 0.000 0.998 277 N HN 0.329 nan 8.380 nan 0.000 0.424 278 K N 1.182 121.641 120.400 0.098 0.000 2.217 278 K HA 0.108 4.432 4.320 0.006 0.000 0.202 278 K C 1.871 178.622 176.600 0.252 0.000 1.051 278 K CA 0.437 56.827 56.287 0.171 0.000 0.952 278 K CB -0.218 32.349 32.500 0.111 0.000 0.736 278 K HN 0.121 nan 8.250 nan 0.000 0.453 279 A N 1.536 124.509 122.820 0.254 0.000 1.898 279 A HA -0.151 4.173 4.320 0.006 0.000 0.216 279 A C 2.200 180.014 177.584 0.384 0.000 1.181 279 A CA 1.126 53.378 52.037 0.358 0.000 0.620 279 A CB -0.321 18.947 19.000 0.447 0.000 0.819 279 A HN 0.245 nan 8.150 nan 0.000 0.442 280 R N -1.939 118.714 120.500 0.256 0.000 2.081 280 R HA -0.162 4.182 4.340 0.006 0.000 0.235 280 R C 2.175 178.582 176.300 0.177 0.000 1.131 280 R CA 1.723 57.861 56.100 0.062 0.000 0.960 280 R CB -0.604 29.637 30.300 -0.098 0.000 0.856 280 R HN 0.711 nan 8.270 nan 0.000 0.436 281 Y N 1.416 121.778 120.300 0.104 0.000 2.145 281 Y HA -0.205 4.348 4.550 0.006 0.000 0.286 281 Y C 2.062 178.020 175.900 0.096 0.000 1.145 281 Y CA 1.356 59.524 58.100 0.113 0.000 1.148 281 Y CB -0.340 38.177 38.460 0.095 0.000 0.981 281 Y HN -0.008 nan 8.280 nan 0.000 0.507 282 L N -0.298 120.938 121.223 0.023 0.000 2.046 282 L HA -0.195 4.149 4.340 0.006 0.000 0.208 282 L C 2.267 179.113 176.870 -0.041 0.000 1.077 282 L CA 2.106 56.892 54.840 -0.090 0.000 0.747 282 L CB -1.354 40.740 42.059 0.058 0.000 0.896 282 L HN 0.449 nan 8.230 nan 0.000 0.432 283 Y N 0.346 120.645 120.300 -0.001 0.000 2.114 283 Y HA -0.292 4.262 4.550 0.006 0.000 0.284 283 Y C 2.272 178.174 175.900 0.004 0.000 1.143 283 Y CA 2.174 60.302 58.100 0.047 0.000 1.135 283 Y CB -0.357 38.168 38.460 0.109 0.000 0.980 283 Y HN 0.300 nan 8.280 nan 0.000 0.499 284 D N 0.121 120.654 120.400 0.222 0.000 2.104 284 D HA -0.201 4.443 4.640 0.006 0.000 0.194 284 D C 2.223 178.467 176.300 -0.094 0.000 0.994 284 D CA 1.673 55.799 54.000 0.210 0.000 0.830 284 D CB -0.652 40.247 40.800 0.165 0.000 0.959 284 D HN 0.480 nan 8.370 nan 0.000 0.452 285 A N -0.129 122.494 122.820 -0.329 0.000 2.070 285 A HA -0.057 4.267 4.320 0.006 0.000 0.220 285 A C 2.101 179.588 177.584 -0.162 0.000 1.159 285 A CA 0.752 52.572 52.037 -0.363 0.000 0.656 285 A CB -0.436 18.238 19.000 -0.542 0.000 0.800 285 A HN 0.258 nan 8.150 nan 0.000 0.453 286 L N -0.915 120.212 121.223 -0.160 0.000 2.585 286 L HA 0.027 4.370 4.340 0.006 0.000 0.226 286 L C 1.977 178.895 176.870 0.080 0.000 1.113 286 L CA -0.121 54.667 54.840 -0.085 0.000 0.876 286 L CB 0.114 42.080 42.059 -0.156 0.000 1.072 286 L HN 0.165 nan 8.230 nan 0.000 0.468 287 V N 0.454 120.359 119.914 -0.016 0.000 2.324 287 V HA -0.309 3.815 4.120 0.006 0.000 0.250 287 V C 2.061 178.158 176.094 0.005 0.000 1.060 287 V CA 2.285 64.544 62.300 -0.068 0.000 1.042 287 V CB -0.482 31.298 31.823 -0.071 0.000 0.650 287 V HN 0.530 nan 8.190 nan 0.000 0.450 288 N N -0.971 117.761 118.700 0.053 0.000 2.373 288 N HA 0.078 4.822 4.740 0.006 0.000 0.181 288 N C 1.335 176.872 175.510 0.046 0.000 1.082 288 N CA 0.292 53.353 53.050 0.020 0.000 0.885 288 N CB -0.149 38.299 38.487 -0.065 0.000 0.977 288 N HN 0.427 nan 8.380 nan 0.000 0.462 289 F N 0.564 120.516 119.950 0.004 0.000 2.269 289 F HA -0.059 4.472 4.527 0.006 0.000 0.301 289 F C 2.276 178.081 175.800 0.009 0.000 1.082 289 F CA 0.944 58.942 58.000 -0.004 0.000 1.360 289 F CB -0.312 38.594 39.000 -0.157 0.000 1.041 289 F HN 0.097 nan 8.300 nan 0.000 0.512 290 A N 0.966 123.849 122.820 0.105 0.000 1.845 290 A HA -0.121 4.203 4.320 0.006 0.000 0.215 290 A C -0.096 177.347 177.584 -0.235 0.000 1.195 290 A CA 1.495 53.407 52.037 -0.210 0.000 0.616 290 A CB -2.064 16.706 19.000 -0.382 0.000 0.832 290 A HN 0.181 nan 8.150 nan 0.000 0.443 291 P HA -0.113 nan 4.420 nan 0.000 0.218 291 P C 1.249 178.413 177.300 -0.226 0.000 1.149 291 P CA 0.905 63.896 63.100 -0.182 0.000 0.817 291 P CB -0.143 31.527 31.700 -0.051 0.000 0.785 292 I N -0.865 119.554 120.570 -0.252 0.000 2.202 292 I HA -0.185 3.989 4.170 0.006 0.000 0.242 292 I C 2.485 178.495 176.117 -0.178 0.000 1.091 292 I CA 1.618 62.670 61.300 -0.414 0.000 1.368 292 I CB -0.875 36.826 38.000 -0.498 0.000 1.058 292 I HN -0.152 nan 8.210 nan 0.000 0.410 293 M N -1.000 118.571 119.600 -0.048 0.000 2.254 293 M HA -0.083 4.401 4.480 0.006 0.000 0.265 293 M C 2.227 178.645 176.300 0.197 0.000 1.066 293 M CA 1.268 56.661 55.300 0.156 0.000 1.123 293 M CB -1.241 31.376 32.600 0.029 0.000 1.388 293 M HN 0.226 nan 8.290 nan 0.000 0.425 294 L N 0.922 122.142 121.223 -0.005 0.000 1.976 294 L HA -0.078 4.266 4.340 0.006 0.000 0.209 294 L C 2.481 179.364 176.870 0.022 0.000 1.071 294 L CA 2.347 57.185 54.840 -0.004 0.000 0.746 294 L CB -1.218 40.745 42.059 -0.160 0.000 0.890 294 L HN 0.244 nan 8.230 nan 0.000 0.432 295 A N -0.733 122.064 122.820 -0.038 0.000 1.892 295 A HA -0.324 4.000 4.320 0.006 0.000 0.218 295 A C 2.332 179.939 177.584 0.038 0.000 1.188 295 A CA 2.241 54.268 52.037 -0.015 0.000 0.631 295 A CB -1.405 17.518 19.000 -0.128 0.000 0.822 295 A HN 0.621 nan 8.150 nan 0.000 0.447 296 F N 2.021 121.923 119.950 -0.080 0.000 2.134 296 F HA -0.152 4.379 4.527 0.006 0.000 0.299 296 F C 2.413 178.196 175.800 -0.029 0.000 1.097 296 F CA 2.093 60.047 58.000 -0.077 0.000 1.264 296 F CB -0.311 38.654 39.000 -0.058 0.000 1.001 296 F HN 0.268 nan 8.300 nan 0.000 0.479 297 S N 0.617 116.289 115.700 -0.048 0.000 2.593 297 S HA 0.383 4.857 4.470 0.006 0.000 0.217 297 S C 1.029 175.611 174.600 -0.029 0.000 0.966 297 S CA -0.078 58.083 58.200 -0.065 0.000 0.914 297 S CB -1.225 62.151 63.200 0.293 0.000 0.776 297 S HN 0.513 nan 8.310 nan 0.000 0.523 298 A N 0.986 123.784 122.820 -0.038 0.000 2.600 298 A HA 0.442 4.766 4.320 0.006 0.000 0.244 298 A C 1.073 178.614 177.584 -0.072 0.000 1.016 298 A CA 0.598 52.625 52.037 -0.018 0.000 0.778 298 A CB -0.392 18.604 19.000 -0.006 0.000 0.920 298 A HN 1.280 nan 8.150 nan 0.000 0.513 299 A N 1.992 124.766 122.820 -0.077 0.000 2.671 299 A HA 0.600 4.924 4.320 0.006 0.000 0.265 299 A C 0.768 178.222 177.584 -0.216 0.000 1.148 299 A CA 0.712 52.618 52.037 -0.218 0.000 0.977 299 A CB 0.039 18.937 19.000 -0.169 0.000 1.242 299 A HN 2.165 nan 8.150 nan 0.000 0.591 300 A N 1.329 124.096 122.820 -0.088 0.000 3.105 300 A HA 0.659 4.983 4.320 0.006 0.000 0.336 300 A C -2.155 175.378 177.584 -0.084 0.000 1.042 300 A CA -1.003 50.977 52.037 -0.095 0.000 0.851 300 A CB 0.439 19.465 19.000 0.044 0.000 1.068 300 A HN 0.098 nan 8.150 nan 0.000 0.477 301 P HA 0.340 nan 4.420 nan 0.000 0.261 301 P C 0.057 177.345 177.300 -0.020 0.000 1.352 301 P CA 0.539 63.639 63.100 0.001 0.000 0.891 301 P CB 0.535 32.239 31.700 0.007 0.000 1.383 302 A N -0.184 122.506 122.820 -0.216 0.000 2.488 302 A HA 0.728 5.052 4.320 0.006 0.000 0.298 302 A C -1.589 175.662 177.584 -0.556 0.000 1.044 302 A CA -0.385 51.548 52.037 -0.173 0.000 0.693 302 A CB 1.104 20.028 19.000 -0.126 0.000 1.272 302 A HN -0.064 nan 8.150 nan 0.000 0.402 303 F N 1.013 121.031 119.950 0.114 0.000 2.578 303 F HA 0.598 5.129 4.527 0.006 0.000 0.311 303 F C 0.812 176.680 175.800 0.112 0.000 1.094 303 F CA -0.563 57.495 58.000 0.098 0.000 0.923 303 F CB 2.372 41.399 39.000 0.045 0.000 1.230 303 F HN 0.763 nan 8.300 nan 0.000 0.450 304 K N 2.065 122.613 120.400 0.247 0.000 3.156 304 K HA -0.217 4.107 4.320 0.006 0.000 0.266 304 K C 0.732 177.357 176.600 0.042 0.000 0.966 304 K CA 0.927 57.311 56.287 0.161 0.000 0.719 304 K CB -1.302 31.205 32.500 0.011 0.000 1.333 304 K HN 1.429 nan 8.250 nan 0.000 0.468 305 G N -1.888 106.886 108.800 -0.043 0.000 2.157 305 G HA2 -0.272 3.691 3.960 0.006 0.000 0.248 305 G HA3 -0.272 3.691 3.960 0.006 0.000 0.248 305 G C -0.446 174.276 174.900 -0.295 0.000 0.979 305 G CA 0.307 45.274 45.100 -0.222 0.000 0.650 305 G HN 0.346 nan 8.290 nan 0.000 0.529 306 W N -0.301 121.011 121.300 0.020 0.000 2.883 306 W HA 0.704 5.367 4.660 0.006 0.000 0.335 306 W C 0.441 176.997 176.519 0.061 0.000 1.083 306 W CA -1.247 56.134 57.345 0.060 0.000 1.233 306 W CB 1.141 30.645 29.460 0.073 0.000 1.412 306 W HN 0.025 nan 8.180 nan 0.000 0.490 307 L N 3.484 124.918 121.223 0.351 0.000 2.455 307 L HA 0.375 4.719 4.340 0.006 0.000 0.272 307 L C 0.653 177.696 176.870 0.288 0.000 1.174 307 L CA -0.079 54.892 54.840 0.218 0.000 0.869 307 L CB 0.165 42.301 42.059 0.129 0.000 1.130 307 L HN 0.580 nan 8.230 nan 0.000 0.474 308 A N 2.506 125.465 122.820 0.232 0.000 2.294 308 A HA 0.317 4.641 4.320 0.006 0.000 0.330 308 A C -0.134 177.590 177.584 0.233 0.000 1.133 308 A CA -0.581 51.608 52.037 0.253 0.000 0.836 308 A CB 0.869 20.090 19.000 0.368 0.000 1.190 308 A HN 0.678 nan 8.150 nan 0.000 0.492 309 D N 0.471 120.987 120.400 0.195 0.000 3.060 309 D HA 0.256 4.900 4.640 0.006 0.000 0.245 309 D C 0.060 176.477 176.300 0.196 0.000 1.274 309 D CA 0.413 54.530 54.000 0.195 0.000 0.864 309 D CB -0.339 40.519 40.800 0.095 0.000 1.073 309 D HN 0.598 nan 8.370 nan 0.000 0.473 310 Q N -1.889 118.050 119.800 0.232 0.000 2.738 310 Q HA 0.417 4.761 4.340 0.006 0.000 0.301 310 Q C -1.131 175.019 176.000 0.250 0.000 0.901 310 Q CA -0.762 55.205 55.803 0.272 0.000 0.756 310 Q CB 0.828 29.763 28.738 0.329 0.000 1.463 310 Q HN -0.293 nan 8.270 nan 0.000 0.432 311 D N -0.332 120.203 120.400 0.224 0.000 2.525 311 D HA 0.228 4.872 4.640 0.006 0.000 0.231 311 D C -0.322 176.051 176.300 0.121 0.000 1.216 311 D CA 0.608 54.696 54.000 0.146 0.000 0.813 311 D CB 1.780 42.646 40.800 0.109 0.000 1.108 311 D HN 0.465 nan 8.370 nan 0.000 0.524 312 V N -1.289 118.721 119.914 0.160 0.000 3.141 312 V HA 0.559 4.683 4.120 0.006 0.000 0.312 312 V C 0.928 177.199 176.094 0.295 0.000 1.157 312 V CA -0.947 61.435 62.300 0.135 0.000 1.041 312 V CB 2.468 34.272 31.823 -0.032 0.000 1.071 312 V HN -0.038 nan 8.190 nan 0.000 0.441 313 R N 0.359 121.044 120.500 0.309 0.000 2.254 313 R HA 0.052 4.396 4.340 0.006 0.000 0.195 313 R C 1.733 178.186 176.300 0.255 0.000 0.957 313 R CA 0.667 56.993 56.100 0.376 0.000 1.024 313 R CB -0.182 30.297 30.300 0.298 0.000 0.952 313 R HN 0.908 nan 8.270 nan 0.000 0.484 314 W N 4.477 125.853 121.300 0.126 0.000 2.302 314 W HA -0.293 4.371 4.660 0.007 0.000 0.320 314 W C 1.159 177.805 176.519 0.212 0.000 1.241 314 W CA 2.657 60.121 57.345 0.198 0.000 1.264 314 W CB -0.338 29.224 29.460 0.170 0.000 1.154 314 W HN 0.338 nan 8.180 nan 0.000 0.483 315 N N 0.555 119.566 118.700 0.520 0.000 2.244 315 N HA -0.171 4.572 4.740 0.006 0.000 0.183 315 N C 1.553 176.986 175.510 -0.128 0.000 1.016 315 N CA 2.251 55.394 53.050 0.154 0.000 0.866 315 N CB -1.329 37.161 38.487 0.006 0.000 0.980 315 N HN 0.134 nan 8.380 nan 0.000 0.430 316 V N 1.648 121.452 119.914 -0.183 0.000 2.343 316 V HA -0.150 3.974 4.120 0.006 0.000 0.247 316 V C 2.437 178.307 176.094 -0.374 0.000 1.051 316 V CA 1.322 63.427 62.300 -0.325 0.000 1.036 316 V CB -0.509 31.033 31.823 -0.468 0.000 0.654 316 V HN 0.282 nan 8.190 nan 0.000 0.451 317 I N -0.372 119.896 120.570 -0.504 0.000 2.353 317 I HA -0.167 4.007 4.170 0.006 0.000 0.248 317 I C 2.686 178.148 176.117 -1.092 0.000 1.119 317 I CA 1.357 62.117 61.300 -0.899 0.000 1.417 317 I CB -0.624 36.623 38.000 -1.254 0.000 1.078 317 I HN 0.288 nan 8.210 nan 0.000 0.421 318 S N 1.317 116.520 115.700 -0.829 0.000 2.359 318 S HA -0.182 4.292 4.470 0.006 0.000 0.223 318 S C 2.110 176.540 174.600 -0.283 0.000 1.039 318 S CA 2.002 59.959 58.200 -0.405 0.000 1.042 318 S CB -0.648 62.461 63.200 -0.151 0.000 0.915 318 S HN 0.586 nan 8.310 nan 0.000 0.439 319 G N 0.263 108.904 108.800 -0.265 0.000 2.422 319 G HA2 0.051 4.015 3.960 0.006 0.000 0.218 319 G HA3 0.051 4.015 3.960 0.006 0.000 0.218 319 G C 1.583 176.349 174.900 -0.222 0.000 1.140 319 G CA 0.852 45.830 45.100 -0.204 0.000 0.775 319 G HN 0.658 nan 8.290 nan 0.000 0.545 320 A N 0.370 123.007 122.820 -0.304 0.000 2.019 320 A HA 0.118 4.442 4.320 0.006 0.000 0.219 320 A C 2.121 179.531 177.584 -0.290 0.000 1.164 320 A CA 2.007 53.872 52.037 -0.287 0.000 0.644 320 A CB -0.328 18.465 19.000 -0.346 0.000 0.805 320 A HN 0.978 nan 8.150 nan 0.000 0.449 321 V N -2.863 116.862 119.914 -0.315 0.000 3.070 321 V HA 0.269 4.393 4.120 0.006 0.000 0.345 321 V C -0.230 175.824 176.094 -0.066 0.000 1.403 321 V CA -0.065 62.106 62.300 -0.216 0.000 1.155 321 V CB -0.004 31.604 31.823 -0.359 0.000 1.140 321 V HN 0.262 nan 8.190 nan 0.000 0.505 322 D N 3.200 123.544 120.400 -0.093 0.000 2.435 322 D HA 0.085 4.729 4.640 0.006 0.000 0.230 322 D C 1.014 177.281 176.300 -0.054 0.000 1.215 322 D CA 0.076 54.047 54.000 -0.047 0.000 0.947 322 D CB 0.778 41.539 40.800 -0.065 0.000 1.048 322 D HN 0.641 nan 8.370 nan 0.000 0.512 323 D N 2.557 122.933 120.400 -0.041 0.000 2.338 323 D HA -0.094 4.550 4.640 0.006 0.000 0.239 323 D C 0.120 176.369 176.300 -0.084 0.000 1.095 323 D CA -0.191 53.754 54.000 -0.091 0.000 0.888 323 D CB -0.266 40.468 40.800 -0.111 0.000 0.899 323 D HN 0.262 nan 8.370 nan 0.000 0.525 324 R N 1.100 121.571 120.500 -0.048 0.000 2.370 324 R HA 0.160 4.504 4.340 0.006 0.000 0.309 324 R C 0.652 176.930 176.300 -0.038 0.000 1.059 324 R CA 0.014 56.096 56.100 -0.029 0.000 0.981 324 R CB 0.495 30.787 30.300 -0.014 0.000 0.972 324 R HN 0.234 nan 8.270 nan 0.000 0.437 325 T N 1.084 115.624 114.554 -0.023 0.000 2.795 325 T HA 0.048 4.402 4.350 0.006 0.000 0.314 325 T C -1.699 172.975 174.700 -0.044 0.000 1.069 325 T CA -1.429 60.658 62.100 -0.021 0.000 1.071 325 T CB 0.732 69.612 68.868 0.020 0.000 0.988 325 T HN 0.292 nan 8.240 nan 0.000 0.543 326 P HA -0.088 nan 4.420 nan 0.000 0.216 326 P C 1.751 178.986 177.300 -0.108 0.000 1.150 326 P CA 1.007 64.063 63.100 -0.073 0.000 0.837 326 P CB 0.050 31.707 31.700 -0.070 0.000 0.786 327 K N 0.217 120.503 120.400 -0.190 0.000 2.034 327 K HA -0.224 4.100 4.320 0.006 0.000 0.214 327 K C 1.962 178.503 176.600 -0.098 0.000 1.051 327 K CA 1.799 57.942 56.287 -0.240 0.000 0.931 327 K CB -0.765 31.411 32.500 -0.540 0.000 0.715 327 K HN 0.311 nan 8.250 nan 0.000 0.446 328 E N 0.020 120.194 120.200 -0.043 0.000 2.204 328 E HA -0.142 4.211 4.350 0.006 0.000 0.195 328 E C 1.855 178.456 176.600 0.001 0.000 0.990 328 E CA 0.862 57.267 56.400 0.007 0.000 0.821 328 E CB 0.011 29.729 29.700 0.030 0.000 0.750 328 E HN 0.208 nan 8.360 nan 0.000 0.477 329 R N -0.462 120.025 120.500 -0.020 0.000 2.310 329 R HA 0.087 4.431 4.340 0.006 0.000 0.202 329 R C 0.756 177.044 176.300 -0.020 0.000 0.933 329 R CA 0.434 56.523 56.100 -0.017 0.000 1.054 329 R CB 0.480 30.763 30.300 -0.028 0.000 0.985 329 R HN 0.166 nan 8.270 nan 0.000 0.489 330 G N 1.661 110.443 108.800 -0.030 0.000 2.323 330 G HA2 -0.256 3.708 3.960 0.006 0.000 0.292 330 G HA3 -0.256 3.708 3.960 0.006 0.000 0.292 330 G C 0.020 174.900 174.900 -0.034 0.000 1.040 330 G CA 0.609 45.692 45.100 -0.028 0.000 0.942 330 G HN 0.305 nan 8.290 nan 0.000 0.506 331 V N -4.162 115.723 119.914 -0.048 0.000 3.130 331 V HA 0.982 5.106 4.120 0.006 0.000 0.310 331 V C 0.422 176.483 176.094 -0.056 0.000 1.158 331 V CA -0.718 61.555 62.300 -0.045 0.000 1.029 331 V CB 1.630 33.428 31.823 -0.041 0.000 1.057 331 V HN 1.810 nan 8.190 nan 0.000 0.436 332 A N 2.592 125.386 122.820 -0.044 0.000 2.407 332 A HA 0.733 5.057 4.320 0.006 0.000 0.248 332 A C -2.178 175.385 177.584 -0.034 0.000 1.082 332 A CA -1.227 50.786 52.037 -0.040 0.000 0.785 332 A CB -0.552 18.432 19.000 -0.027 0.000 1.020 332 A HN 0.862 nan 8.150 nan 0.000 0.489 333 P HA 0.092 nan 4.420 nan 0.000 0.268 333 P C 0.612 177.916 177.300 0.006 0.000 1.205 333 P CA -0.032 63.066 63.100 -0.004 0.000 0.771 333 P CB 0.489 32.200 31.700 0.018 0.000 0.858 334 L N 1.872 123.100 121.223 0.009 0.000 2.056 334 L HA -0.068 4.276 4.340 0.006 0.000 0.207 334 L C 1.152 178.041 176.870 0.032 0.000 1.078 334 L CA 1.448 56.293 54.840 0.008 0.000 0.749 334 L CB -0.446 41.613 42.059 -0.000 0.000 0.901 334 L HN 0.318 nan 8.230 nan 0.000 0.433 335 L N 0.655 121.918 121.223 0.066 0.000 2.445 335 L HA 0.248 4.592 4.340 0.006 0.000 0.252 335 L C -1.547 175.399 176.870 0.127 0.000 1.105 335 L CA -1.309 53.601 54.840 0.117 0.000 0.943 335 L CB 1.010 43.189 42.059 0.198 0.000 1.277 335 L HN -0.167 nan 8.230 nan 0.000 0.465 336 P HA -0.182 nan 4.420 nan 0.000 0.220 336 P C 0.996 178.319 177.300 0.039 0.000 1.144 336 P CA 1.279 64.409 63.100 0.051 0.000 0.800 336 P CB 0.330 32.046 31.700 0.026 0.000 0.772 337 K N -1.756 118.649 120.400 0.009 0.000 2.228 337 K HA -0.069 4.255 4.320 0.006 0.000 0.202 337 K C 1.922 178.405 176.600 -0.194 0.000 1.051 337 K CA 1.083 57.302 56.287 -0.113 0.000 0.960 337 K CB -0.204 32.174 32.500 -0.205 0.000 0.743 337 K HN 0.235 nan 8.250 nan 0.000 0.458 338 Y N 0.020 120.355 120.300 0.057 0.000 2.396 338 Y HA 0.075 4.629 4.550 0.006 0.000 0.292 338 Y C 1.104 177.057 175.900 0.088 0.000 1.128 338 Y CA 0.042 58.187 58.100 0.074 0.000 1.194 338 Y CB 0.231 38.736 38.460 0.075 0.000 1.124 338 Y HN -0.083 nan 8.280 nan 0.000 0.543 339 N N 2.055 120.895 118.700 0.233 0.000 2.807 339 N HA 0.004 4.747 4.740 0.006 0.000 0.259 339 N C -0.772 174.821 175.510 0.139 0.000 1.149 339 N CA 0.063 53.214 53.050 0.169 0.000 1.042 339 N CB -0.094 38.463 38.487 0.118 0.000 1.367 339 N HN 0.119 nan 8.380 nan 0.000 0.516 340 K N 2.210 122.708 120.400 0.164 0.000 2.395 340 K HA -0.047 4.277 4.320 0.006 0.000 0.283 340 K C 0.101 176.832 176.600 0.217 0.000 1.068 340 K CA 0.396 56.778 56.287 0.157 0.000 1.039 340 K CB -0.244 32.346 32.500 0.150 0.000 0.924 340 K HN 0.573 nan 8.250 nan 0.000 0.468 341 N N 2.787 121.580 118.700 0.154 0.000 2.753 341 N HA -0.233 4.511 4.740 0.006 0.000 0.251 341 N C 0.417 175.864 175.510 -0.104 0.000 1.097 341 N CA 0.354 53.483 53.050 0.132 0.000 0.786 341 N CB -0.933 37.776 38.487 0.370 0.000 1.137 341 N HN 0.952 nan 8.380 nan 0.000 0.566 342 G N -1.365 107.395 108.800 -0.067 0.000 2.153 342 G HA2 -0.353 3.611 3.960 0.006 0.000 0.252 342 G HA3 -0.353 3.611 3.960 0.006 0.000 0.252 342 G C 0.421 175.174 174.900 -0.246 0.000 0.994 342 G CA 0.538 45.537 45.100 -0.167 0.000 0.698 342 G HN 0.492 nan 8.290 nan 0.000 0.521 343 F N 1.019 121.012 119.950 0.071 0.000 2.765 343 F HA 0.365 4.896 4.527 0.007 0.000 0.302 343 F C 2.315 178.178 175.800 0.105 0.000 1.111 343 F CA 0.903 58.955 58.000 0.086 0.000 1.359 343 F CB 0.212 39.270 39.000 0.096 0.000 1.097 343 F HN 0.569 nan 8.300 nan 0.000 0.577 344 G N 1.075 110.012 108.800 0.229 0.000 2.672 344 G HA2 -0.379 3.585 3.960 0.006 0.000 0.324 344 G HA3 -0.379 3.585 3.960 0.006 0.000 0.324 344 G C 1.357 176.434 174.900 0.294 0.000 1.286 344 G CA 0.199 45.415 45.100 0.194 0.000 1.004 344 G HN 0.522 nan 8.290 nan 0.000 0.548 345 G N -0.249 108.716 108.800 0.275 0.000 3.181 345 G HA2 0.456 4.420 3.960 0.006 0.000 0.219 345 G HA3 0.456 4.420 3.960 0.006 0.000 0.219 345 G C 0.633 175.986 174.900 0.755 0.000 1.182 345 G CA 0.156 45.597 45.100 0.569 0.000 0.791 345 G HN 0.685 nan 8.290 nan 0.000 0.537 346 I N 1.938 122.805 120.570 0.494 0.000 2.496 346 I HA 0.246 4.420 4.170 0.006 0.000 0.285 346 I C 1.127 177.414 176.117 0.284 0.000 1.080 346 I CA -0.638 60.929 61.300 0.446 0.000 1.404 346 I CB 1.198 39.409 38.000 0.351 0.000 1.403 346 I HN 0.103 nan 8.210 nan 0.000 0.539 347 A N 7.088 130.027 122.820 0.200 0.000 2.540 347 A HA 0.000 4.324 4.320 0.006 0.000 0.239 347 A C 1.488 179.067 177.584 -0.008 0.000 1.061 347 A CA 0.016 52.094 52.037 0.068 0.000 0.758 347 A CB 0.211 19.210 19.000 -0.002 0.000 0.991 347 A HN 0.897 nan 8.150 nan 0.000 0.502 348 K N 0.892 121.264 120.400 -0.046 0.000 2.103 348 K HA -0.197 4.127 4.320 0.006 0.000 0.207 348 K C 0.853 177.387 176.600 -0.110 0.000 1.048 348 K CA 2.024 58.241 56.287 -0.118 0.000 0.930 348 K CB -0.149 32.295 32.500 -0.094 0.000 0.716 348 K HN 0.970 nan 8.250 nan 0.000 0.444 349 D N -0.310 120.048 120.400 -0.070 0.000 2.338 349 D HA -0.080 4.564 4.640 0.006 0.000 0.239 349 D C 0.981 177.253 176.300 -0.047 0.000 1.095 349 D CA 0.343 54.307 54.000 -0.058 0.000 0.888 349 D CB 0.205 40.975 40.800 -0.050 0.000 0.899 349 D HN 0.101 nan 8.370 nan 0.000 0.525 350 V N -4.650 115.236 119.914 -0.048 0.000 3.261 350 V HA 0.229 4.353 4.120 0.006 0.000 0.330 350 V C 1.354 177.428 176.094 -0.033 0.000 1.461 350 V CA -0.438 61.850 62.300 -0.019 0.000 1.127 350 V CB -0.396 31.438 31.823 0.019 0.000 1.044 350 V HN -0.038 nan 8.190 nan 0.000 0.499 351 Q N 1.905 121.619 119.800 -0.143 0.000 2.297 351 Q HA -0.119 4.225 4.340 0.006 0.000 0.204 351 Q C 1.770 177.700 176.000 -0.117 0.000 0.962 351 Q CA 1.702 57.333 55.803 -0.287 0.000 0.879 351 Q CB -0.011 28.184 28.738 -0.906 0.000 0.947 351 Q HN 0.928 nan 8.270 nan 0.000 0.462 352 D N 0.722 121.080 120.400 -0.070 0.000 2.264 352 D HA -0.171 4.473 4.640 0.006 0.000 0.208 352 D C 0.722 177.055 176.300 0.054 0.000 0.966 352 D CA 1.054 55.058 54.000 0.006 0.000 0.864 352 D CB -0.088 40.710 40.800 -0.003 0.000 0.933 352 D HN 0.171 nan 8.370 nan 0.000 0.499 353 K N 0.133 120.567 120.400 0.057 0.000 2.387 353 K HA 0.225 4.549 4.320 0.006 0.000 0.198 353 K C 0.006 176.671 176.600 0.109 0.000 1.022 353 K CA -0.255 56.078 56.287 0.077 0.000 1.128 353 K CB 1.300 33.838 32.500 0.064 0.000 0.853 353 K HN -0.045 nan 8.250 nan 0.000 0.523 354 V N 2.662 122.665 119.914 0.149 0.000 2.572 354 V HA 0.104 4.228 4.120 0.006 0.000 0.291 354 V C 0.111 176.298 176.094 0.154 0.000 1.039 354 V CA -0.140 62.272 62.300 0.186 0.000 1.055 354 V CB 0.555 32.567 31.823 0.315 0.000 0.969 354 V HN 0.200 nan 8.190 nan 0.000 0.482 355 L N 4.390 125.689 121.223 0.127 0.000 2.334 355 L HA 0.546 4.890 4.340 0.006 0.000 0.270 355 L C 0.319 177.245 176.870 0.093 0.000 1.018 355 L CA -0.705 54.199 54.840 0.107 0.000 0.811 355 L CB 1.352 43.475 42.059 0.105 0.000 1.271 355 L HN 0.544 nan 8.230 nan 0.000 0.443 356 E N 2.173 122.422 120.200 0.082 0.000 2.259 356 E HA 0.392 4.746 4.350 0.006 0.000 0.281 356 E C -1.000 175.651 176.600 0.086 0.000 1.037 356 E CA -0.080 56.360 56.400 0.067 0.000 0.854 356 E CB 1.347 31.081 29.700 0.057 0.000 1.051 356 E HN 0.319 nan 8.360 nan 0.000 0.409 357 I N 5.238 125.857 120.570 0.080 0.000 2.436 357 I HA 0.187 4.361 4.170 0.006 0.000 0.289 357 I C -1.611 174.559 176.117 0.088 0.000 1.010 357 I CA -1.942 59.420 61.300 0.103 0.000 1.098 357 I CB 2.171 40.227 38.000 0.094 0.000 1.266 357 I HN 0.404 nan 8.210 nan 0.000 0.434 358 P HA 0.065 nan 4.420 nan 0.000 0.235 358 P C -0.134 177.177 177.300 0.019 0.000 1.177 358 P CA 0.756 63.903 63.100 0.078 0.000 0.785 358 P CB 0.483 32.264 31.700 0.137 0.000 0.885 359 K N -0.657 119.756 120.400 0.020 0.000 2.426 359 K HA 0.422 4.746 4.320 0.006 0.000 0.251 359 K C -0.204 176.415 176.600 0.031 0.000 0.941 359 K CA -0.666 55.603 56.287 -0.029 0.000 0.808 359 K CB 2.140 34.554 32.500 -0.144 0.000 1.265 359 K HN -0.260 nan 8.250 nan 0.000 0.432 360 S N 0.845 116.562 115.700 0.029 0.000 2.573 360 S HA -0.010 4.464 4.470 0.006 0.000 0.277 360 S C 1.205 175.874 174.600 0.115 0.000 1.346 360 S CA -0.156 58.079 58.200 0.059 0.000 1.034 360 S CB 0.507 63.736 63.200 0.049 0.000 0.879 360 S HN 0.711 nan 8.310 nan 0.000 0.528 361 R N 2.387 122.969 120.500 0.136 0.000 2.293 361 R HA -0.069 4.275 4.340 0.006 0.000 0.219 361 R C 0.177 176.660 176.300 0.305 0.000 1.091 361 R CA 0.909 57.106 56.100 0.162 0.000 1.004 361 R CB -0.415 29.949 30.300 0.107 0.000 0.865 361 R HN 0.694 nan 8.270 nan 0.000 0.469 362 Y N 2.169 122.585 120.300 0.193 0.000 2.491 362 Y HA 0.289 4.842 4.550 0.006 0.000 0.334 362 Y C -0.841 175.084 175.900 0.041 0.000 0.969 362 Y CA -0.370 57.824 58.100 0.156 0.000 1.241 362 Y CB 0.905 39.322 38.460 -0.072 0.000 1.105 362 Y HN 0.251 nan 8.280 nan 0.000 0.503 363 S N 1.906 117.702 115.700 0.161 0.000 2.615 363 S HA 0.415 4.889 4.470 0.006 0.000 0.268 363 S C -0.684 174.116 174.600 0.333 0.000 1.146 363 S CA -0.890 57.499 58.200 0.315 0.000 0.818 363 S CB 0.424 63.694 63.200 0.117 0.000 1.111 363 S HN 0.855 nan 8.310 nan 0.000 0.465 364 S N 0.443 116.283 115.700 0.232 0.000 2.550 364 S HA 0.281 4.755 4.470 0.006 0.000 0.285 364 S C 0.521 175.138 174.600 0.028 0.000 1.326 364 S CA -0.603 57.593 58.200 -0.007 0.000 1.037 364 S CB -0.238 62.855 63.200 -0.179 0.000 0.838 364 S HN 1.199 nan 8.310 nan 0.000 0.519 365 V N 3.027 122.964 119.914 0.039 0.000 2.681 365 V HA -0.084 4.040 4.120 0.006 0.000 0.306 365 V C 1.291 177.517 176.094 0.220 0.000 1.077 365 V CA 0.821 63.185 62.300 0.107 0.000 1.224 365 V CB -0.057 31.745 31.823 -0.035 0.000 0.879 365 V HN 0.988 nan 8.190 nan 0.000 0.494 366 D N 3.660 124.194 120.400 0.222 0.000 2.240 366 D HA 0.148 4.792 4.640 0.006 0.000 0.206 366 D C 0.215 176.572 176.300 0.095 0.000 0.963 366 D CA 0.904 55.063 54.000 0.264 0.000 0.863 366 D CB 0.646 41.413 40.800 -0.054 0.000 0.973 366 D HN 0.327 nan 8.370 nan 0.000 0.501 367 L N 0.746 122.001 121.223 0.053 0.000 2.436 367 L HA 0.291 4.635 4.340 0.006 0.000 0.268 367 L C -0.791 176.097 176.870 0.030 0.000 0.974 367 L CA -0.910 53.949 54.840 0.033 0.000 0.826 367 L CB 2.257 44.374 42.059 0.097 0.000 1.291 367 L HN -0.250 nan 8.230 nan 0.000 0.406 368 F N 2.642 122.722 119.950 0.216 0.000 2.518 368 F HA 0.100 4.631 4.527 0.007 0.000 0.359 368 F C 1.396 177.188 175.800 -0.013 0.000 1.118 368 F CA -0.065 58.068 58.000 0.222 0.000 1.287 368 F CB 0.441 39.715 39.000 0.457 0.000 1.132 368 F HN 0.374 nan 8.300 nan 0.000 0.587 369 L N 2.093 123.338 121.223 0.037 0.000 2.179 369 L HA 0.161 4.505 4.340 0.006 0.000 0.208 369 L C 1.568 178.111 176.870 -0.545 0.000 1.096 369 L CA 0.628 55.267 54.840 -0.334 0.000 0.779 369 L CB -1.107 40.605 42.059 -0.579 0.000 0.922 369 L HN 0.966 nan 8.230 nan 0.000 0.443 370 G N -0.189 108.164 108.800 -0.743 0.000 2.645 370 G HA2 -0.044 3.920 3.960 0.006 0.000 0.239 370 G HA3 -0.044 3.920 3.960 0.006 0.000 0.239 370 G C 0.675 175.250 174.900 -0.541 0.000 1.331 370 G CA -0.171 44.020 45.100 -1.515 0.000 0.890 370 G HN 0.795 nan 8.290 nan 0.000 0.572 371 G N -2.671 105.914 108.800 -0.357 0.000 2.176 371 G HA2 0.219 4.183 3.960 0.006 0.000 0.232 371 G HA3 0.219 4.183 3.960 0.006 0.000 0.232 371 G C 0.779 175.677 174.900 -0.004 0.000 0.986 371 G CA 1.537 46.565 45.100 -0.119 0.000 0.643 371 G HN 2.667 nan 8.290 nan 0.000 0.522 372 S N -0.621 115.133 115.700 0.089 0.000 2.726 372 S HA 0.705 5.179 4.470 0.006 0.000 0.308 372 S C 1.219 175.885 174.600 0.110 0.000 1.115 372 S CA 0.163 58.450 58.200 0.146 0.000 0.965 372 S CB 1.789 65.208 63.200 0.366 0.000 1.145 372 S HN 0.725 nan 8.310 nan 0.000 0.532 373 K N -0.412 119.969 120.400 -0.032 0.000 2.211 373 K HA 0.040 4.363 4.320 0.006 0.000 0.203 373 K C 0.770 177.263 176.600 -0.179 0.000 1.050 373 K CA 1.353 57.523 56.287 -0.195 0.000 0.945 373 K CB -0.601 31.661 32.500 -0.396 0.000 0.732 373 K HN 0.475 nan 8.250 nan 0.000 0.451 374 F N 0.633 120.682 119.950 0.166 0.000 2.789 374 F HA 0.220 4.751 4.527 0.006 0.000 0.300 374 F C 0.675 176.382 175.800 -0.155 0.000 1.132 374 F CA -0.925 57.148 58.000 0.123 0.000 1.404 374 F CB -0.258 38.947 39.000 0.341 0.000 1.114 374 F HN -0.055 nan 8.300 nan 0.000 0.584 375 F N 1.930 121.688 119.950 -0.319 0.000 2.418 375 F HA 0.305 4.836 4.527 0.007 0.000 0.341 375 F C 0.047 175.553 175.800 -0.491 0.000 1.120 375 F CA -0.530 57.004 58.000 -0.777 0.000 1.232 375 F CB 0.366 39.060 39.000 -0.510 0.000 1.175 375 F HN -0.113 nan 8.300 nan 0.000 0.569 376 N N 4.922 122.524 118.700 -1.830 0.000 2.369 376 N HA 0.165 4.909 4.740 0.006 0.000 0.287 376 N C 0.201 174.507 175.510 -2.007 0.000 1.067 376 N CA -0.580 51.450 53.050 -1.700 0.000 0.888 376 N CB 1.818 39.491 38.487 -1.357 0.000 1.616 376 N HN 0.937 nan 8.380 nan 0.000 0.482 377 R N 1.166 120.904 120.500 -1.271 0.000 2.193 377 R HA -0.084 4.260 4.340 0.006 0.000 0.229 377 R C 1.420 177.495 176.300 -0.375 0.000 1.110 377 R CA 2.200 57.952 56.100 -0.580 0.000 0.988 377 R CB -0.156 30.074 30.300 -0.115 0.000 0.871 377 R HN 0.726 nan 8.270 nan 0.000 0.458 378 T N -2.017 112.229 114.554 -0.513 0.000 3.007 378 T HA -0.110 4.244 4.350 0.006 0.000 0.270 378 T C 1.250 175.858 174.700 -0.153 0.000 1.107 378 T CA 0.709 62.642 62.100 -0.279 0.000 1.118 378 T CB -0.305 68.424 68.868 -0.231 0.000 0.889 378 T HN 0.231 nan 8.240 nan 0.000 0.506 379 Y N 1.545 121.672 120.300 -0.289 0.000 2.373 379 Y HA 0.234 4.788 4.550 0.006 0.000 0.293 379 Y C 1.217 177.189 175.900 0.119 0.000 1.129 379 Y CA -0.798 57.145 58.100 -0.262 0.000 1.226 379 Y CB -0.938 37.317 38.460 -0.342 0.000 1.000 379 Y HN 0.228 nan 8.280 nan 0.000 0.549 380 N N 2.414 121.290 118.700 0.294 0.000 2.671 380 N HA -0.010 4.734 4.740 0.006 0.000 0.274 380 N C -0.214 175.337 175.510 0.068 0.000 1.188 380 N CA 0.232 53.404 53.050 0.203 0.000 1.065 380 N CB -0.092 38.537 38.487 0.237 0.000 1.415 380 N HN 0.423 nan 8.380 nan 0.000 0.511 381 D N -1.070 119.345 120.400 0.024 0.000 2.559 381 D HA 0.021 4.665 4.640 0.006 0.000 0.234 381 D C 0.176 176.402 176.300 -0.122 0.000 1.226 381 D CA -0.359 53.640 54.000 -0.001 0.000 0.830 381 D CB -0.128 40.730 40.800 0.096 0.000 1.028 381 D HN 0.247 nan 8.370 nan 0.000 0.492 382 T N -2.900 111.513 114.554 -0.235 0.000 2.910 382 T HA 0.355 4.709 4.350 0.006 0.000 0.287 382 T C -0.110 174.498 174.700 -0.153 0.000 1.050 382 T CA -1.046 60.834 62.100 -0.368 0.000 1.011 382 T CB 1.332 69.522 68.868 -1.131 0.000 1.195 382 T HN -0.099 nan 8.240 nan 0.000 0.540 383 N N 0.679 119.372 118.700 -0.012 0.000 2.406 383 N HA 0.275 5.019 4.740 0.006 0.000 0.265 383 N C -1.172 174.467 175.510 0.215 0.000 1.203 383 N CA -0.270 52.858 53.050 0.129 0.000 0.945 383 N CB -0.269 38.326 38.487 0.179 0.000 1.165 383 N HN 0.540 nan 8.380 nan 0.000 0.485 384 V N 6.127 126.117 119.914 0.127 0.000 2.380 384 V HA 0.330 4.454 4.120 0.006 0.000 0.272 384 V C -2.074 174.108 176.094 0.147 0.000 1.011 384 V CA -1.461 60.893 62.300 0.090 0.000 0.826 384 V CB 1.075 32.876 31.823 -0.036 0.000 1.040 384 V HN 0.587 nan 8.190 nan 0.000 0.441 385 P HA 0.372 nan 4.420 nan 0.000 0.268 385 P C -0.427 177.040 177.300 0.279 0.000 1.208 385 P CA 0.125 63.356 63.100 0.219 0.000 0.777 385 P CB 0.641 32.462 31.700 0.202 0.000 0.875 386 I N -1.750 118.933 120.570 0.188 0.000 2.934 386 I HA 0.562 4.736 4.170 0.006 0.000 0.306 386 I C -0.540 175.653 176.117 0.127 0.000 1.110 386 I CA -1.220 60.181 61.300 0.169 0.000 1.019 386 I CB 2.235 40.317 38.000 0.136 0.000 1.227 386 I HN 0.004 nan 8.210 nan 0.000 0.434 387 N N 3.121 121.893 118.700 0.121 0.000 2.415 387 N HA 0.128 4.872 4.740 0.006 0.000 0.250 387 N C 0.433 175.994 175.510 0.085 0.000 1.127 387 N CA 0.308 53.422 53.050 0.107 0.000 0.945 387 N CB 0.819 39.387 38.487 0.136 0.000 1.196 387 N HN 0.783 nan 8.380 nan 0.000 0.499 388 E N 2.490 122.736 120.200 0.077 0.000 2.150 388 E HA -0.192 4.162 4.350 0.006 0.000 0.193 388 E C 1.398 178.026 176.600 0.047 0.000 0.985 388 E CA 0.903 57.343 56.400 0.067 0.000 0.814 388 E CB 0.249 29.991 29.700 0.069 0.000 0.752 388 E HN 0.609 nan 8.360 nan 0.000 0.466 389 K N 0.868 121.293 120.400 0.041 0.000 2.057 389 K HA -0.157 4.167 4.320 0.006 0.000 0.207 389 K C 2.010 178.608 176.600 -0.002 0.000 1.049 389 K CA 1.207 57.507 56.287 0.022 0.000 0.931 389 K CB 0.032 32.548 32.500 0.027 0.000 0.714 389 K HN -0.025 nan 8.250 nan 0.000 0.440 390 V N 1.693 121.604 119.914 -0.006 0.000 2.307 390 V HA -0.245 3.878 4.120 0.006 0.000 0.245 390 V C 2.348 178.412 176.094 -0.049 0.000 1.045 390 V CA 1.587 63.847 62.300 -0.067 0.000 1.024 390 V CB -0.449 31.320 31.823 -0.090 0.000 0.651 390 V HN 0.367 nan 8.190 nan 0.000 0.449 391 L N 1.204 122.428 121.223 0.001 0.000 1.990 391 L HA -0.118 4.226 4.340 0.006 0.000 0.213 391 L C 2.397 179.274 176.870 0.012 0.000 1.072 391 L CA 2.621 57.470 54.840 0.015 0.000 0.755 391 L CB -1.301 40.785 42.059 0.046 0.000 0.889 391 L HN 0.298 nan 8.230 nan 0.000 0.432 392 G N -0.926 107.884 108.800 0.017 0.000 2.491 392 G HA2 -0.415 3.549 3.960 0.006 0.000 0.218 392 G HA3 -0.415 3.549 3.960 0.006 0.000 0.218 392 G C 1.740 176.628 174.900 -0.019 0.000 1.180 392 G CA 1.108 46.214 45.100 0.010 0.000 0.774 392 G HN 0.444 nan 8.290 nan 0.000 0.562 393 R N 0.207 120.682 120.500 -0.042 0.000 2.115 393 R HA 0.195 4.539 4.340 0.006 0.000 0.226 393 R C 2.419 178.659 176.300 -0.099 0.000 1.100 393 R CA 0.825 56.883 56.100 -0.070 0.000 0.980 393 R CB -0.524 29.725 30.300 -0.085 0.000 0.875 393 R HN 0.402 nan 8.270 nan 0.000 0.445 394 L N -0.083 121.077 121.223 -0.105 0.000 2.291 394 L HA -0.028 4.316 4.340 0.006 0.000 0.214 394 L C 1.923 178.727 176.870 -0.109 0.000 1.120 394 L CA 0.666 55.422 54.840 -0.140 0.000 0.799 394 L CB -0.171 41.812 42.059 -0.127 0.000 0.925 394 L HN 0.233 nan 8.230 nan 0.000 0.446 395 L N -1.206 119.984 121.223 -0.055 0.000 2.162 395 L HA 0.030 4.374 4.340 0.006 0.000 0.205 395 L C 0.501 177.347 176.870 -0.040 0.000 1.086 395 L CA 0.739 55.564 54.840 -0.026 0.000 0.778 395 L CB 0.166 42.240 42.059 0.026 0.000 0.928 395 L HN 0.129 nan 8.230 nan 0.000 0.446 396 E N 1.305 121.478 120.200 -0.045 0.000 2.235 396 E HA 0.352 4.706 4.350 0.006 0.000 0.252 396 E C -1.405 175.160 176.600 -0.058 0.000 0.886 396 E CA -0.152 56.222 56.400 -0.044 0.000 0.767 396 E CB 1.471 31.155 29.700 -0.028 0.000 1.205 396 E HN 0.364 nan 8.360 nan 0.000 0.421 397 N N -0.025 118.634 118.700 -0.068 0.000 3.227 397 N HA 0.139 4.883 4.740 0.006 0.000 0.241 397 N C -0.481 174.984 175.510 -0.075 0.000 1.480 397 N CA -0.650 52.352 53.050 -0.080 0.000 0.886 397 N CB 0.790 39.208 38.487 -0.114 0.000 1.406 397 N HN 0.054 nan 8.380 nan 0.000 0.514 398 D N -0.948 119.406 120.400 -0.076 0.000 2.379 398 D HA 0.109 4.753 4.640 0.006 0.000 0.208 398 D C 0.425 176.685 176.300 -0.067 0.000 1.065 398 D CA 0.171 54.136 54.000 -0.057 0.000 0.848 398 D CB 0.594 41.370 40.800 -0.041 0.000 0.949 398 D HN 0.502 nan 8.370 nan 0.000 0.509 399 K N 0.777 121.110 120.400 -0.112 0.000 2.099 399 K HA 0.261 4.584 4.320 0.006 0.000 0.203 399 K C 0.698 177.252 176.600 -0.078 0.000 1.047 399 K CA 0.900 57.113 56.287 -0.123 0.000 0.963 399 K CB 0.596 32.933 32.500 -0.270 0.000 0.759 399 K HN 0.072 nan 8.250 nan 0.000 0.451 400 A N 2.101 124.859 122.820 -0.102 0.000 2.771 400 A HA 0.260 4.584 4.320 0.006 0.000 0.301 400 A C -2.882 174.611 177.584 -0.152 0.000 1.194 400 A CA -1.158 50.826 52.037 -0.088 0.000 0.837 400 A CB 0.353 19.326 19.000 -0.045 0.000 1.438 400 A HN -0.103 nan 8.150 nan 0.000 0.436 401 P HA 0.428 nan 4.420 nan 0.000 0.276 401 P C -0.401 176.814 177.300 -0.141 0.000 1.230 401 P CA 0.180 63.210 63.100 -0.117 0.000 0.776 401 P CB 0.953 32.610 31.700 -0.072 0.000 0.888 402 L N 2.625 123.752 121.223 -0.161 0.000 2.334 402 L HA 0.371 4.715 4.340 0.006 0.000 0.272 402 L C 1.182 178.005 176.870 -0.079 0.000 1.020 402 L CA -1.084 53.646 54.840 -0.184 0.000 0.812 402 L CB 1.133 43.025 42.059 -0.278 0.000 1.264 402 L HN 0.436 nan 8.230 nan 0.000 0.439 403 D N -0.020 120.346 120.400 -0.057 0.000 2.362 403 D HA -0.155 4.489 4.640 0.006 0.000 0.238 403 D C 0.589 176.922 176.300 0.056 0.000 1.212 403 D CA -0.165 53.840 54.000 0.007 0.000 0.902 403 D CB 1.089 41.888 40.800 -0.002 0.000 1.180 403 D HN 0.577 nan 8.370 nan 0.000 0.445 404 Y N 0.424 120.711 120.300 -0.021 0.000 2.293 404 Y HA -0.164 4.390 4.550 0.007 0.000 0.291 404 Y C 1.724 177.633 175.900 0.015 0.000 1.137 404 Y CA 1.699 59.800 58.100 0.002 0.000 1.202 404 Y CB -0.010 38.459 38.460 0.015 0.000 0.990 404 Y HN 0.322 nan 8.280 nan 0.000 0.537 405 D N -0.120 120.268 120.400 -0.021 0.000 2.123 405 D HA -0.144 4.500 4.640 0.006 0.000 0.200 405 D C 2.112 178.311 176.300 -0.169 0.000 0.976 405 D CA 1.034 54.955 54.000 -0.132 0.000 0.831 405 D CB -0.248 40.489 40.800 -0.105 0.000 0.974 405 D HN 0.354 nan 8.370 nan 0.000 0.469 406 L N 1.426 122.568 121.223 -0.134 0.000 2.017 406 L HA -0.076 4.267 4.340 0.006 0.000 0.208 406 L C 2.298 179.193 176.870 0.042 0.000 1.073 406 L CA 1.513 56.297 54.840 -0.093 0.000 0.745 406 L CB -0.872 41.161 42.059 -0.043 0.000 0.894 406 L HN -0.075 nan 8.230 nan 0.000 0.432 407 A N -0.601 122.225 122.820 0.010 0.000 1.908 407 A HA -0.320 4.004 4.320 0.006 0.000 0.218 407 A C 2.451 180.039 177.584 0.006 0.000 1.181 407 A CA 2.213 54.274 52.037 0.039 0.000 0.627 407 A CB -0.666 18.321 19.000 -0.021 0.000 0.818 407 A HN 0.497 nan 8.150 nan 0.000 0.445 408 K N -1.188 119.123 120.400 -0.149 0.000 2.097 408 K HA -0.252 4.072 4.320 0.006 0.000 0.206 408 K C 1.974 178.572 176.600 -0.004 0.000 1.049 408 K CA 1.761 57.960 56.287 -0.147 0.000 0.933 408 K CB -0.334 31.948 32.500 -0.363 0.000 0.717 408 K HN 0.696 nan 8.250 nan 0.000 0.442 409 H N -0.301 118.693 119.070 -0.125 0.000 2.290 409 H HA -0.161 4.399 4.556 0.007 0.000 0.298 409 H C 1.495 176.776 175.328 -0.079 0.000 1.087 409 H CA 2.526 58.473 56.048 -0.168 0.000 1.291 409 H CB -0.374 29.124 29.762 -0.441 0.000 1.369 409 H HN 0.198 nan 8.280 nan 0.000 0.492 410 F N 0.522 120.449 119.950 -0.038 0.000 2.146 410 F HA -0.017 4.514 4.527 0.007 0.000 0.298 410 F C 2.869 178.721 175.800 0.085 0.000 1.096 410 F CA 1.150 59.159 58.000 0.015 0.000 1.275 410 F CB -1.079 37.990 39.000 0.114 0.000 1.008 410 F HN 0.379 nan 8.300 nan 0.000 0.480 411 A N -0.860 122.079 122.820 0.198 0.000 1.972 411 A HA -0.279 4.045 4.320 0.006 0.000 0.219 411 A C 1.976 179.665 177.584 0.175 0.000 1.169 411 A CA 2.111 54.242 52.037 0.157 0.000 0.635 411 A CB -1.181 17.873 19.000 0.091 0.000 0.810 411 A HN 0.547 nan 8.150 nan 0.000 0.446 412 H N -0.141 118.968 119.070 0.064 0.000 2.395 412 H HA 0.072 4.633 4.556 0.007 0.000 0.299 412 H C 1.673 177.038 175.328 0.063 0.000 1.070 412 H CA 1.601 57.685 56.048 0.061 0.000 1.356 412 H CB -0.268 29.520 29.762 0.044 0.000 1.401 412 H HN 0.339 nan 8.280 nan 0.000 0.524 413 L N -0.556 120.600 121.223 -0.112 0.000 2.079 413 L HA -0.215 4.129 4.340 0.006 0.000 0.210 413 L C 1.356 178.134 176.870 -0.153 0.000 1.081 413 L CA 1.258 56.004 54.840 -0.157 0.000 0.752 413 L CB -0.477 41.582 42.059 -0.000 0.000 0.896 413 L HN 0.368 nan 8.230 nan 0.000 0.433 414 Y N 0.088 120.349 120.300 -0.065 0.000 2.477 414 Y HA 0.019 4.573 4.550 0.006 0.000 0.303 414 Y C 2.040 177.920 175.900 -0.032 0.000 1.202 414 Y CA 0.061 58.150 58.100 -0.019 0.000 1.282 414 Y CB -0.477 38.010 38.460 0.044 0.000 1.071 414 Y HN 0.239 nan 8.280 nan 0.000 0.510 415 I N -2.029 118.535 120.570 -0.011 0.000 3.291 415 I HA 0.051 4.225 4.170 0.006 0.000 0.279 415 I C 0.520 176.626 176.117 -0.018 0.000 1.294 415 I CA 0.233 61.533 61.300 -0.000 0.000 1.428 415 I CB -0.021 37.974 38.000 -0.009 0.000 1.070 415 I HN -0.156 nan 8.210 nan 0.000 0.478 416 R N 2.498 122.947 120.500 -0.085 0.000 2.457 416 R HA 0.352 4.696 4.340 0.006 0.000 0.284 416 R C -0.658 175.622 176.300 -0.033 0.000 1.024 416 R CA -0.645 55.413 56.100 -0.072 0.000 1.025 416 R CB 0.607 30.823 30.300 -0.140 0.000 1.063 416 R HN 0.136 nan 8.270 nan 0.000 0.493 417 D N 2.614 123.042 120.400 0.046 0.000 2.313 417 D HA 0.242 4.886 4.640 0.006 0.000 0.247 417 D C -2.126 174.227 176.300 0.087 0.000 1.094 417 D CA -1.548 52.528 54.000 0.127 0.000 0.925 417 D CB 0.571 41.569 40.800 0.329 0.000 1.188 417 D HN 0.085 nan 8.370 nan 0.000 0.430 418 P HA 0.018 nan 4.420 nan 0.000 0.271 418 P C 0.596 178.015 177.300 0.198 0.000 1.216 418 P CA -0.187 62.958 63.100 0.074 0.000 0.771 418 P CB 0.666 32.412 31.700 0.076 0.000 0.864 419 V N -0.278 119.715 119.914 0.131 0.000 3.432 419 V HA 0.325 4.449 4.120 0.006 0.000 0.298 419 V C 0.362 176.558 176.094 0.170 0.000 1.464 419 V CA 0.008 62.420 62.300 0.186 0.000 1.046 419 V CB 0.046 31.933 31.823 0.107 0.000 0.887 419 V HN 0.544 nan 8.190 nan 0.000 0.441 420 S N 0.752 116.518 115.700 0.110 0.000 2.706 420 S HA 0.669 5.143 4.470 0.006 0.000 0.270 420 S C -0.730 173.872 174.600 0.003 0.000 1.163 420 S CA 0.056 58.310 58.200 0.090 0.000 1.042 420 S CB 1.508 64.735 63.200 0.045 0.000 1.079 420 S HN 0.446 nan 8.310 nan 0.000 0.474 421 T N 5.593 120.208 114.554 0.102 0.000 2.937 421 T HA 0.500 4.853 4.350 0.006 0.000 0.297 421 T C -1.272 173.596 174.700 0.281 0.000 0.991 421 T CA -0.412 61.732 62.100 0.073 0.000 0.990 421 T CB 0.400 69.335 68.868 0.111 0.000 0.991 421 T HN 0.449 nan 8.240 nan 0.000 0.440 422 F N 1.899 121.844 119.950 -0.009 0.000 2.404 422 F HA 0.399 4.930 4.527 0.007 0.000 0.345 422 F C 1.841 177.611 175.800 -0.050 0.000 1.110 422 F CA -1.984 56.002 58.000 -0.025 0.000 1.130 422 F CB 0.984 39.965 39.000 -0.031 0.000 1.129 422 F HN 0.733 nan 8.300 nan 0.000 0.500 423 E N 1.699 121.981 120.200 0.138 0.000 2.086 423 E HA -0.315 4.039 4.350 0.006 0.000 0.205 423 E C 1.427 178.036 176.600 0.015 0.000 1.027 423 E CA 2.524 58.937 56.400 0.021 0.000 0.830 423 E CB 0.219 29.924 29.700 0.009 0.000 0.751 423 E HN 0.697 nan 8.360 nan 0.000 0.456 424 E N 0.141 120.372 120.200 0.053 0.000 2.114 424 E HA -0.192 4.162 4.350 0.006 0.000 0.199 424 E C 1.800 178.416 176.600 0.027 0.000 1.008 424 E CA 1.314 57.738 56.400 0.040 0.000 0.810 424 E CB -0.152 29.587 29.700 0.064 0.000 0.739 424 E HN 0.364 nan 8.360 nan 0.000 0.456 425 L N 0.310 121.556 121.223 0.038 0.000 2.611 425 L HA 0.118 4.462 4.340 0.006 0.000 0.229 425 L C 1.608 178.464 176.870 -0.024 0.000 1.137 425 L CA -0.186 54.637 54.840 -0.029 0.000 0.901 425 L CB -0.023 41.991 42.059 -0.074 0.000 1.098 425 L HN 0.136 nan 8.230 nan 0.000 0.456 426 L N -0.205 121.034 121.223 0.027 0.000 2.131 426 L HA -0.146 4.198 4.340 0.006 0.000 0.210 426 L C 0.161 177.232 176.870 0.334 0.000 1.092 426 L CA 1.261 56.166 54.840 0.107 0.000 0.759 426 L CB -0.157 41.802 42.059 -0.167 0.000 0.903 426 L HN 0.433 nan 8.230 nan 0.000 0.435 427 N N -0.650 118.164 118.700 0.189 0.000 2.354 427 N HA 0.366 5.110 4.740 0.006 0.000 0.287 427 N C -1.082 174.505 175.510 0.128 0.000 1.016 427 N CA -0.405 52.789 53.050 0.240 0.000 0.871 427 N CB 1.683 40.257 38.487 0.145 0.000 1.299 427 N HN 0.041 nan 8.380 nan 0.000 0.482 428 Q N -0.013 119.870 119.800 0.139 0.000 2.495 428 Q HA 0.350 4.694 4.340 0.006 0.000 0.283 428 Q C -1.263 174.767 176.000 0.049 0.000 1.097 428 Q CA -0.950 54.873 55.803 0.033 0.000 0.836 428 Q CB 1.552 30.251 28.738 -0.065 0.000 1.426 428 Q HN 0.407 nan 8.270 nan 0.000 0.459 429 D N 0.481 120.883 120.400 0.004 0.000 2.393 429 D HA 0.080 4.723 4.640 0.006 0.000 0.232 429 D C 0.031 176.312 176.300 -0.031 0.000 1.192 429 D CA -0.031 53.958 54.000 -0.018 0.000 0.882 429 D CB 0.418 41.191 40.800 -0.044 0.000 1.038 429 D HN 0.367 nan 8.370 nan 0.000 0.499 430 N N 3.192 121.895 118.700 0.005 0.000 2.443 430 N HA -0.127 4.617 4.740 0.006 0.000 0.184 430 N C 1.125 176.556 175.510 -0.131 0.000 1.037 430 N CA 0.661 53.742 53.050 0.051 0.000 0.896 430 N CB 0.132 38.748 38.487 0.215 0.000 0.959 430 N HN 0.530 nan 8.380 nan 0.000 0.442 431 K N -0.377 119.775 120.400 -0.413 0.000 2.155 431 K HA -0.012 4.312 4.320 0.006 0.000 0.203 431 K C 1.847 178.286 176.600 -0.269 0.000 1.052 431 K CA 1.506 57.406 56.287 -0.645 0.000 0.948 431 K CB 0.124 32.286 32.500 -0.562 0.000 0.728 431 K HN 0.364 nan 8.250 nan 0.000 0.448 432 T N -3.653 110.808 114.554 -0.155 0.000 2.964 432 T HA 0.088 4.442 4.350 0.006 0.000 0.249 432 T C 0.813 175.478 174.700 -0.059 0.000 1.000 432 T CA -0.424 61.620 62.100 -0.093 0.000 0.992 432 T CB 0.433 69.253 68.868 -0.080 0.000 1.087 432 T HN -0.052 nan 8.240 nan 0.000 0.489 433 S N 1.514 117.186 115.700 -0.047 0.000 2.525 433 S HA 0.511 4.985 4.470 0.006 0.000 0.278 433 S C 0.695 175.303 174.600 0.014 0.000 1.234 433 S CA -0.341 57.842 58.200 -0.029 0.000 1.058 433 S CB 1.006 64.178 63.200 -0.047 0.000 0.983 433 S HN 0.485 nan 8.310 nan 0.000 0.495 434 S N 3.424 119.140 115.700 0.026 0.000 2.663 434 S HA 0.121 4.595 4.470 0.006 0.000 0.243 434 S C 1.015 175.677 174.600 0.104 0.000 1.009 434 S CA -0.389 57.879 58.200 0.113 0.000 0.988 434 S CB -0.453 62.837 63.200 0.150 0.000 0.896 434 S HN 0.825 nan 8.310 nan 0.000 0.502 435 N N 2.363 121.054 118.700 -0.015 0.000 2.084 435 N HA -0.226 4.518 4.740 0.006 0.000 0.190 435 N C 1.735 177.208 175.510 -0.062 0.000 1.030 435 N CA 1.732 54.725 53.050 -0.095 0.000 0.849 435 N CB -0.234 38.135 38.487 -0.196 0.000 1.012 435 N HN 0.400 nan 8.380 nan 0.000 0.423 436 H N -0.939 118.145 119.070 0.023 0.000 2.387 436 H HA -0.105 4.454 4.556 0.005 0.000 0.299 436 H C 1.706 177.080 175.328 0.075 0.000 1.090 436 H CA 1.329 57.391 56.048 0.023 0.000 1.332 436 H CB -0.644 29.139 29.762 0.035 0.000 1.386 436 H HN 0.382 nan 8.280 nan 0.000 0.516 437 F N 2.397 122.442 119.950 0.159 0.000 2.113 437 F HA -0.125 4.406 4.527 0.006 0.000 0.297 437 F C 2.215 178.052 175.800 0.061 0.000 1.103 437 F CA 1.092 59.183 58.000 0.153 0.000 1.248 437 F CB -0.069 39.011 39.000 0.133 0.000 0.999 437 F HN -0.104 nan 8.300 nan 0.000 0.475 438 E N 0.912 120.972 120.200 -0.234 0.000 2.147 438 E HA -0.284 4.070 4.350 0.006 0.000 0.199 438 E C 2.061 178.461 176.600 -0.333 0.000 1.005 438 E CA 1.111 57.309 56.400 -0.337 0.000 0.810 438 E CB -0.953 28.661 29.700 -0.144 0.000 0.736 438 E HN 0.489 nan 8.360 nan 0.000 0.460 439 N N 0.740 119.303 118.700 -0.228 0.000 2.036 439 N HA -0.165 4.579 4.740 0.006 0.000 0.195 439 N C 1.699 177.025 175.510 -0.307 0.000 1.037 439 N CA 1.230 54.152 53.050 -0.214 0.000 0.855 439 N CB -0.087 38.343 38.487 -0.096 0.000 1.033 439 N HN 0.117 nan 8.380 nan 0.000 0.423 440 I N 0.962 121.303 120.570 -0.380 0.000 2.277 440 I HA -0.146 4.028 4.170 0.006 0.000 0.243 440 I C 2.520 178.313 176.117 -0.540 0.000 1.094 440 I CA 0.766 61.762 61.300 -0.506 0.000 1.393 440 I CB -1.498 36.026 38.000 -0.793 0.000 1.078 440 I HN 0.261 nan 8.210 nan 0.000 0.417 441 Q N 2.153 121.565 119.800 -0.646 0.000 2.045 441 Q HA -0.227 4.117 4.340 0.006 0.000 0.206 441 Q C 2.249 177.985 176.000 -0.440 0.000 0.991 441 Q CA 3.208 58.670 55.803 -0.568 0.000 0.851 441 Q CB -0.450 27.710 28.738 -0.963 0.000 0.911 441 Q HN 0.521 nan 8.270 nan 0.000 0.418 442 S N -1.523 113.912 115.700 -0.443 0.000 2.507 442 S HA -0.062 4.412 4.470 0.006 0.000 0.235 442 S C 1.325 175.453 174.600 -0.787 0.000 0.988 442 S CA 0.971 58.925 58.200 -0.411 0.000 0.944 442 S CB -0.479 62.571 63.200 -0.251 0.000 0.762 442 S HN 0.565 nan 8.310 nan 0.000 0.526 443 T N -1.375 112.620 114.554 -0.933 0.000 3.182 443 T HA 0.337 4.691 4.350 0.006 0.000 0.277 443 T C -0.098 173.878 174.700 -1.206 0.000 1.013 443 T CA -0.716 60.442 62.100 -1.569 0.000 0.900 443 T CB -0.366 68.000 68.868 -0.838 0.000 1.098 443 T HN 0.198 nan 8.240 nan 0.000 0.543 444 N N 1.828 120.040 118.700 -0.812 0.000 2.511 444 N HA 0.187 4.931 4.740 0.006 0.000 0.249 444 N C -1.298 174.007 175.510 -0.341 0.000 0.971 444 N CA -0.356 52.452 53.050 -0.404 0.000 0.938 444 N CB 0.943 39.295 38.487 -0.225 0.000 1.131 444 N HN 0.439 nan 8.380 nan 0.000 0.505 445 W N 2.939 124.198 121.300 -0.069 0.000 2.278 445 W HA 0.371 5.035 4.660 0.006 0.000 0.317 445 W C 0.343 176.649 176.519 -0.355 0.000 1.030 445 W CA -0.433 56.790 57.345 -0.204 0.000 1.334 445 W CB 1.049 30.351 29.460 -0.263 0.000 1.215 445 W HN 0.271 nan 8.180 nan 0.000 0.405 446 Q N 0.073 119.903 119.800 0.050 0.000 2.668 446 Q HA 0.248 4.591 4.340 0.006 0.000 0.298 446 Q C 1.204 177.314 176.000 0.183 0.000 1.071 446 Q CA -0.554 55.331 55.803 0.136 0.000 0.789 446 Q CB 1.716 30.547 28.738 0.156 0.000 1.497 446 Q HN 0.289 nan 8.270 nan 0.000 0.460 447 T N -1.829 112.768 114.554 0.071 0.000 2.962 447 T HA 0.096 4.450 4.350 0.006 0.000 0.270 447 T C 0.780 175.341 174.700 -0.231 0.000 1.088 447 T CA 0.920 62.898 62.100 -0.204 0.000 1.127 447 T CB -0.086 68.507 68.868 -0.458 0.000 0.883 447 T HN 0.267 nan 8.240 nan 0.000 0.493 448 L N -0.590 120.579 121.223 -0.089 0.000 2.341 448 L HA 0.688 5.032 4.340 0.006 0.000 0.254 448 L C -0.469 176.535 176.870 0.225 0.000 1.040 448 L CA -1.464 53.371 54.840 -0.008 0.000 0.837 448 L CB 2.488 44.398 42.059 -0.247 0.000 1.425 448 L HN -0.098 nan 8.230 nan 0.000 0.414 449 R N 0.644 121.359 120.500 0.359 0.000 2.564 449 R HA 0.442 4.786 4.340 0.006 0.000 0.284 449 R C -1.956 174.652 176.300 0.512 0.000 1.031 449 R CA -0.558 55.797 56.100 0.425 0.000 0.904 449 R CB 2.005 32.460 30.300 0.258 0.000 1.199 449 R HN 0.479 nan 8.270 nan 0.000 0.443 450 F N 4.289 124.422 119.950 0.306 0.000 2.361 450 F HA 0.425 4.955 4.527 0.006 0.000 0.364 450 F C -0.888 175.064 175.800 0.253 0.000 1.120 450 F CA -0.482 57.594 58.000 0.127 0.000 1.102 450 F CB 0.886 39.629 39.000 -0.429 0.000 1.183 450 F HN 0.324 nan 8.300 nan 0.000 0.476 451 K N 8.354 128.620 120.400 -0.224 0.000 2.347 451 K HA 0.367 4.691 4.320 0.006 0.000 0.262 451 K C -2.564 173.818 176.600 -0.364 0.000 1.052 451 K CA -1.842 54.361 56.287 -0.140 0.000 0.946 451 K CB 1.052 33.531 32.500 -0.036 0.000 1.220 451 K HN 0.352 nan 8.250 nan 0.000 0.450 452 P HA 0.010 nan 4.420 nan 0.000 0.268 452 P C -2.355 174.543 177.300 -0.669 0.000 1.208 452 P CA -0.863 61.803 63.100 -0.723 0.000 0.777 452 P CB 0.079 31.564 31.700 -0.357 0.000 0.875 453 P HA 0.129 nan 4.420 nan 0.000 0.297 453 P C -0.274 176.801 177.300 -0.374 0.000 1.303 453 P CA -0.226 62.523 63.100 -0.585 0.000 0.753 453 P CB -0.069 31.227 31.700 -0.673 0.000 1.281 454 T N -3.182 111.231 114.554 -0.235 0.000 2.847 454 T HA 0.168 4.522 4.350 0.006 0.000 0.279 454 T C 1.140 175.761 174.700 -0.131 0.000 0.984 454 T CA -0.290 61.723 62.100 -0.146 0.000 0.988 454 T CB 0.192 69.004 68.868 -0.094 0.000 1.040 454 T HN 0.148 nan 8.240 nan 0.000 0.528 455 Q N -0.016 119.739 119.800 -0.076 0.000 2.368 455 Q HA -0.088 4.256 4.340 0.006 0.000 0.210 455 Q C 2.123 178.098 176.000 -0.042 0.000 0.982 455 Q CA 1.347 57.127 55.803 -0.039 0.000 0.884 455 Q CB -0.429 28.295 28.738 -0.023 0.000 0.933 455 Q HN 0.638 nan 8.270 nan 0.000 0.460 456 Q N -0.411 119.356 119.800 -0.056 0.000 2.378 456 Q HA 0.135 4.479 4.340 0.006 0.000 0.205 456 Q C 0.417 176.392 176.000 -0.041 0.000 0.954 456 Q CA 0.945 56.721 55.803 -0.044 0.000 0.901 456 Q CB 0.158 28.868 28.738 -0.045 0.000 0.981 456 Q HN 0.346 nan 8.270 nan 0.000 0.483 457 A N 1.301 124.083 122.820 -0.064 0.000 3.117 457 A HA 0.232 4.556 4.320 0.006 0.000 0.255 457 A C 0.181 177.749 177.584 -0.026 0.000 1.583 457 A CA -0.291 51.709 52.037 -0.062 0.000 1.234 457 A CB -1.144 17.781 19.000 -0.124 0.000 1.076 457 A HN 0.268 nan 8.150 nan 0.000 0.653 458 T N -2.450 112.103 114.554 -0.001 0.000 2.926 458 T HA 0.256 4.610 4.350 0.006 0.000 0.307 458 T C -1.554 173.169 174.700 0.037 0.000 1.059 458 T CA -1.071 61.045 62.100 0.027 0.000 1.122 458 T CB 0.666 69.550 68.868 0.027 0.000 0.972 458 T HN 0.147 nan 8.240 nan 0.000 0.545 459 P HA -0.155 nan 4.420 nan 0.000 0.217 459 P C 1.433 178.761 177.300 0.047 0.000 1.148 459 P CA 1.285 64.421 63.100 0.060 0.000 0.828 459 P CB -0.047 31.693 31.700 0.066 0.000 0.783 460 D N -0.107 120.316 120.400 0.038 0.000 2.144 460 D HA -0.155 4.489 4.640 0.006 0.000 0.199 460 D C 0.455 176.774 176.300 0.031 0.000 0.984 460 D CA 0.884 54.904 54.000 0.032 0.000 0.834 460 D CB -0.633 40.183 40.800 0.026 0.000 0.955 460 D HN 0.207 nan 8.370 nan 0.000 0.465 461 K N 1.406 121.823 120.400 0.029 0.000 2.167 461 K HA 0.073 4.397 4.320 0.006 0.000 0.275 461 K C 0.860 177.484 176.600 0.041 0.000 1.103 461 K CA -0.248 56.056 56.287 0.028 0.000 0.963 461 K CB 0.891 33.400 32.500 0.015 0.000 1.243 461 K HN -0.042 nan 8.250 nan 0.000 0.407 462 K N 1.166 121.597 120.400 0.051 0.000 2.365 462 K HA -0.089 4.235 4.320 0.006 0.000 0.199 462 K C 0.634 177.301 176.600 0.111 0.000 1.045 462 K CA 1.054 57.383 56.287 0.069 0.000 0.962 462 K CB 0.251 32.788 32.500 0.062 0.000 0.759 462 K HN 0.482 nan 8.250 nan 0.000 0.469 463 D N 0.357 120.819 120.400 0.104 0.000 2.367 463 D HA 0.039 4.683 4.640 0.006 0.000 0.207 463 D C 0.001 176.361 176.300 0.101 0.000 1.034 463 D CA 0.128 54.214 54.000 0.143 0.000 0.861 463 D CB 0.479 41.332 40.800 0.089 0.000 0.943 463 D HN -0.082 nan 8.370 nan 0.000 0.515 464 S N 1.793 117.527 115.700 0.057 0.000 2.568 464 S HA 0.120 4.594 4.470 0.006 0.000 0.282 464 S C -2.311 172.309 174.600 0.033 0.000 1.338 464 S CA -0.819 57.388 58.200 0.013 0.000 1.045 464 S CB 0.952 64.143 63.200 -0.016 0.000 0.873 464 S HN 0.006 nan 8.310 nan 0.000 0.516 465 P HA 0.158 nan 4.420 nan 0.000 0.264 465 P C 0.370 177.615 177.300 -0.092 0.000 1.193 465 P CA 0.056 63.145 63.100 -0.017 0.000 0.763 465 P CB 0.313 31.975 31.700 -0.064 0.000 0.810 466 G N 1.599 110.370 108.800 -0.049 0.000 2.829 466 G HA2 0.252 4.216 3.960 0.006 0.000 0.173 466 G HA3 0.252 4.216 3.960 0.006 0.000 0.173 466 G C -1.228 173.472 174.900 -0.333 0.000 1.476 466 G CA -0.633 44.383 45.100 -0.139 0.000 1.072 466 G HN 0.389 nan 8.290 nan 0.000 0.577 467 W N 0.885 122.163 121.300 -0.036 0.000 2.358 467 W HA 0.674 5.338 4.660 0.007 0.000 0.307 467 W C 0.583 177.070 176.519 -0.052 0.000 1.203 467 W CA -0.375 56.901 57.345 -0.116 0.000 1.279 467 W CB 0.747 30.158 29.460 -0.082 0.000 1.264 467 W HN 0.135 nan 8.180 nan 0.000 0.474 468 R N 1.456 121.970 120.500 0.024 0.000 2.854 468 R HA 0.762 5.106 4.340 0.006 0.000 0.271 468 R C -1.246 175.158 176.300 0.175 0.000 0.996 468 R CA -1.149 55.025 56.100 0.122 0.000 0.961 468 R CB 2.093 32.447 30.300 0.091 0.000 1.182 468 R HN 0.158 nan 8.270 nan 0.000 0.479 469 V N 1.221 121.317 119.914 0.303 0.000 2.444 469 V HA 0.272 4.396 4.120 0.006 0.000 0.294 469 V C -0.421 175.913 176.094 0.401 0.000 1.022 469 V CA -0.710 61.825 62.300 0.393 0.000 0.850 469 V CB 1.508 33.587 31.823 0.427 0.000 0.992 469 V HN 0.704 nan 8.190 nan 0.000 0.426 470 E N 3.479 123.888 120.200 0.348 0.000 2.197 470 E HA 0.400 4.754 4.350 0.006 0.000 0.281 470 E C -1.625 175.177 176.600 0.336 0.000 0.995 470 E CA -0.612 55.977 56.400 0.315 0.000 0.808 470 E CB 1.161 30.998 29.700 0.229 0.000 1.093 470 E HN 0.535 nan 8.360 nan 0.000 0.394 471 F N 4.553 124.625 119.950 0.204 0.000 2.361 471 F HA 0.346 4.877 4.527 0.007 0.000 0.364 471 F C 0.516 176.379 175.800 0.105 0.000 1.117 471 F CA -0.456 57.610 58.000 0.111 0.000 1.071 471 F CB 0.645 39.722 39.000 0.128 0.000 1.188 471 F HN 0.520 nan 8.300 nan 0.000 0.464 472 R N 4.621 124.934 120.500 -0.312 0.000 2.365 472 R HA 0.140 4.484 4.340 0.006 0.000 0.223 472 R C -1.409 174.863 176.300 -0.046 0.000 0.899 472 R CA -0.117 55.948 56.100 -0.058 0.000 1.059 472 R CB -0.330 30.017 30.300 0.078 0.000 1.086 472 R HN 0.426 nan 8.270 nan 0.000 0.522 473 P HA -0.042 nan 4.420 nan 0.000 0.230 473 P C -0.073 177.278 177.300 0.083 0.000 1.168 473 P CA 0.351 63.324 63.100 -0.212 0.000 0.793 473 P CB 0.175 31.516 31.700 -0.598 0.000 0.851 474 F N 2.475 122.480 119.950 0.092 0.000 2.623 474 F HA -0.012 4.518 4.527 0.006 0.000 0.383 474 F C 1.488 177.396 175.800 0.179 0.000 1.077 474 F CA -0.076 58.042 58.000 0.197 0.000 1.268 474 F CB -0.272 38.905 39.000 0.296 0.000 1.053 474 F HN -0.100 nan 8.300 nan 0.000 0.571 475 E N 1.932 122.351 120.200 0.365 0.000 2.404 475 E HA 0.090 4.444 4.350 0.006 0.000 0.261 475 E C -0.326 176.364 176.600 0.151 0.000 1.074 475 E CA -0.384 56.145 56.400 0.215 0.000 0.917 475 E CB 1.748 31.531 29.700 0.138 0.000 0.965 475 E HN 0.345 nan 8.360 nan 0.000 0.433 476 V N 2.723 122.684 119.914 0.077 0.000 2.607 476 V HA 0.026 4.150 4.120 0.006 0.000 0.289 476 V C -0.193 175.860 176.094 -0.067 0.000 1.053 476 V CA -0.286 62.008 62.300 -0.009 0.000 0.996 476 V CB 1.354 33.152 31.823 -0.042 0.000 0.995 476 V HN 0.520 nan 8.190 nan 0.000 0.476 477 Q N 4.339 124.055 119.800 -0.141 0.000 2.204 477 Q HA 0.420 4.763 4.340 0.006 0.000 0.254 477 Q C 0.857 176.792 176.000 -0.108 0.000 0.981 477 Q CA -0.638 55.072 55.803 -0.154 0.000 0.897 477 Q CB 1.737 30.306 28.738 -0.282 0.000 1.273 477 Q HN 0.717 nan 8.270 nan 0.000 0.464 478 L N -0.042 121.151 121.223 -0.050 0.000 2.027 478 L HA -0.098 4.246 4.340 0.006 0.000 0.206 478 L C 0.452 177.303 176.870 -0.032 0.000 1.074 478 L CA 0.887 55.715 54.840 -0.019 0.000 0.745 478 L CB -0.099 41.963 42.059 0.005 0.000 0.898 478 L HN 0.312 nan 8.230 nan 0.000 0.433 479 L N 0.108 121.326 121.223 -0.008 0.000 2.334 479 L HA 0.073 4.417 4.340 0.006 0.000 0.277 479 L C 1.063 177.921 176.870 -0.020 0.000 1.075 479 L CA 0.400 55.247 54.840 0.013 0.000 0.804 479 L CB 0.672 42.792 42.059 0.101 0.000 1.174 479 L HN -0.032 nan 8.230 nan 0.000 0.438 480 D N 1.658 122.060 120.400 0.004 0.000 2.178 480 D HA -0.249 4.395 4.640 0.006 0.000 0.201 480 D C 1.852 178.160 176.300 0.013 0.000 0.980 480 D CA 1.267 55.262 54.000 -0.009 0.000 0.842 480 D CB -0.024 40.788 40.800 0.020 0.000 0.948 480 D HN 0.556 nan 8.370 nan 0.000 0.472 481 F N 1.996 121.926 119.950 -0.034 0.000 2.095 481 F HA -0.210 4.320 4.527 0.007 0.000 0.298 481 F C 2.160 177.895 175.800 -0.109 0.000 1.104 481 F CA 1.610 59.631 58.000 0.035 0.000 1.232 481 F CB 0.065 39.121 39.000 0.094 0.000 0.987 481 F HN -0.102 nan 8.300 nan 0.000 0.475 482 E N 0.082 120.170 120.200 -0.187 0.000 2.051 482 E HA -0.239 4.115 4.350 0.006 0.000 0.192 482 E C 1.897 178.058 176.600 -0.732 0.000 0.991 482 E CA 1.370 57.443 56.400 -0.544 0.000 0.799 482 E CB -0.384 29.033 29.700 -0.471 0.000 0.748 482 E HN 0.455 nan 8.360 nan 0.000 0.449 483 N N 0.710 119.128 118.700 -0.471 0.000 2.166 483 N HA -0.120 4.623 4.740 0.006 0.000 0.186 483 N C 1.718 177.031 175.510 -0.329 0.000 1.019 483 N CA 1.248 54.064 53.050 -0.389 0.000 0.856 483 N CB -0.207 38.139 38.487 -0.235 0.000 0.993 483 N HN 0.141 nan 8.380 nan 0.000 0.426 484 A N 1.107 123.703 122.820 -0.374 0.000 1.897 484 A HA 0.129 4.453 4.320 0.006 0.000 0.215 484 A C 2.410 179.581 177.584 -0.689 0.000 1.181 484 A CA 1.553 53.341 52.037 -0.415 0.000 0.620 484 A CB -0.736 18.046 19.000 -0.364 0.000 0.821 484 A HN 0.280 nan 8.150 nan 0.000 0.443 485 A N -0.789 121.421 122.820 -1.017 0.000 1.892 485 A HA -0.184 4.140 4.320 0.006 0.000 0.218 485 A C 2.096 179.564 177.584 -0.193 0.000 1.188 485 A CA 1.900 53.431 52.037 -0.843 0.000 0.631 485 A CB -0.885 17.766 19.000 -0.583 0.000 0.822 485 A HN 0.568 nan 8.150 nan 0.000 0.447 486 Y N 0.360 120.440 120.300 -0.367 0.000 2.314 486 Y HA -0.035 4.519 4.550 0.006 0.000 0.293 486 Y C 2.991 178.828 175.900 -0.105 0.000 1.129 486 Y CA 0.451 58.353 58.100 -0.330 0.000 1.201 486 Y CB -1.089 36.897 38.460 -0.789 0.000 0.999 486 Y HN 0.286 nan 8.280 nan 0.000 0.541 487 S N -0.386 115.379 115.700 0.108 0.000 2.355 487 S HA -0.118 4.356 4.470 0.006 0.000 0.222 487 S C 2.331 177.125 174.600 0.322 0.000 1.031 487 S CA 1.317 59.699 58.200 0.304 0.000 0.993 487 S CB -0.554 62.809 63.200 0.272 0.000 0.859 487 S HN 0.205 nan 8.310 nan 0.000 0.453 488 V N 2.133 122.154 119.914 0.179 0.000 2.427 488 V HA -0.121 4.003 4.120 0.006 0.000 0.248 488 V C 2.231 178.401 176.094 0.128 0.000 1.051 488 V CA 1.299 63.723 62.300 0.206 0.000 1.048 488 V CB -0.728 31.210 31.823 0.191 0.000 0.666 488 V HN 0.336 nan 8.190 nan 0.000 0.456 489 L N 0.483 121.732 121.223 0.042 0.000 1.978 489 L HA -0.218 4.126 4.340 0.006 0.000 0.218 489 L C 2.237 178.998 176.870 -0.181 0.000 1.075 489 L CA 2.215 57.009 54.840 -0.077 0.000 0.767 489 L CB -0.604 41.403 42.059 -0.086 0.000 0.890 489 L HN 0.247 nan 8.230 nan 0.000 0.434 490 I N -1.740 118.764 120.570 -0.110 0.000 2.286 490 I HA -0.334 3.840 4.170 0.006 0.000 0.248 490 I C 2.439 178.272 176.117 -0.474 0.000 1.115 490 I CA 1.617 62.697 61.300 -0.366 0.000 1.392 490 I CB -0.656 37.188 38.000 -0.260 0.000 1.065 490 I HN 0.426 nan 8.210 nan 0.000 0.418 491 Y N 2.054 122.162 120.300 -0.320 0.000 2.081 491 Y HA -0.275 4.278 4.550 0.006 0.000 0.280 491 Y C 2.320 177.921 175.900 -0.497 0.000 1.163 491 Y CA 1.766 59.535 58.100 -0.551 0.000 1.135 491 Y CB -0.455 37.489 38.460 -0.859 0.000 0.970 491 Y HN -0.002 nan 8.280 nan 0.000 0.498 492 L N -0.359 120.614 121.223 -0.417 0.000 2.046 492 L HA -0.226 4.118 4.340 0.006 0.000 0.208 492 L C 2.519 179.093 176.870 -0.493 0.000 1.077 492 L CA 1.482 56.072 54.840 -0.417 0.000 0.747 492 L CB -0.573 41.394 42.059 -0.155 0.000 0.896 492 L HN 0.301 nan 8.230 nan 0.000 0.432 493 I N -0.903 119.344 120.570 -0.538 0.000 2.163 493 I HA -0.298 3.876 4.170 0.006 0.000 0.243 493 I C 2.467 178.171 176.117 -0.689 0.000 1.085 493 I CA 1.233 62.157 61.300 -0.626 0.000 1.347 493 I CB -0.362 37.084 38.000 -0.924 0.000 1.044 493 I HN 0.017 nan 8.210 nan 0.000 0.408 494 V N 0.699 120.082 119.914 -0.885 0.000 2.343 494 V HA -0.324 3.800 4.120 0.006 0.000 0.247 494 V C 2.252 177.957 176.094 -0.648 0.000 1.051 494 V CA 2.294 64.074 62.300 -0.867 0.000 1.036 494 V CB -0.637 30.393 31.823 -1.322 0.000 0.654 494 V HN 0.463 nan 8.190 nan 0.000 0.451 495 D N -0.401 119.530 120.400 -0.782 0.000 2.117 495 D HA -0.156 4.488 4.640 0.006 0.000 0.197 495 D C 2.445 178.495 176.300 -0.417 0.000 0.987 495 D CA 1.675 55.297 54.000 -0.629 0.000 0.829 495 D CB -0.160 40.143 40.800 -0.829 0.000 0.961 495 D HN 0.301 nan 8.370 nan 0.000 0.460 496 S N -0.798 114.695 115.700 -0.345 0.000 2.359 496 S HA -0.144 4.330 4.470 0.006 0.000 0.223 496 S C 2.169 176.741 174.600 -0.046 0.000 1.039 496 S CA 1.130 59.255 58.200 -0.124 0.000 1.042 496 S CB -0.380 62.820 63.200 0.001 0.000 0.915 496 S HN 0.315 nan 8.310 nan 0.000 0.439 497 I N 0.915 121.436 120.570 -0.083 0.000 2.208 497 I HA -0.199 3.975 4.170 0.006 0.000 0.245 497 I C 2.116 178.287 176.117 0.090 0.000 1.097 497 I CA 1.140 62.450 61.300 0.015 0.000 1.363 497 I CB -0.267 37.643 38.000 -0.149 0.000 1.051 497 I HN 0.295 nan 8.210 nan 0.000 0.413 498 L N -0.320 120.865 121.223 -0.064 0.000 2.131 498 L HA -0.138 4.206 4.340 0.006 0.000 0.206 498 L C 2.548 179.333 176.870 -0.141 0.000 1.087 498 L CA 1.271 56.082 54.840 -0.048 0.000 0.767 498 L CB -0.591 41.404 42.059 -0.107 0.000 0.917 498 L HN 0.238 nan 8.230 nan 0.000 0.441 499 T N -0.525 113.854 114.554 -0.293 0.000 2.812 499 T HA -0.086 4.268 4.350 0.006 0.000 0.264 499 T C 0.899 175.259 174.700 -0.568 0.000 1.042 499 T CA 1.158 62.947 62.100 -0.518 0.000 1.140 499 T CB -0.135 68.229 68.868 -0.840 0.000 0.870 499 T HN 0.082 nan 8.240 nan 0.000 0.445 500 F N 1.632 121.543 119.950 -0.065 0.000 2.730 500 F HA 0.301 4.831 4.527 0.007 0.000 0.295 500 F C 2.041 177.837 175.800 -0.006 0.000 1.143 500 F CA -0.871 57.096 58.000 -0.055 0.000 1.367 500 F CB -0.554 38.387 39.000 -0.098 0.000 0.970 500 F HN 0.102 nan 8.300 nan 0.000 0.514 501 S N -1.117 114.623 115.700 0.067 0.000 2.442 501 S HA -0.191 4.282 4.470 0.006 0.000 0.236 501 S C 1.496 176.054 174.600 -0.070 0.000 1.007 501 S CA 1.378 59.547 58.200 -0.051 0.000 0.965 501 S CB -0.258 62.700 63.200 -0.404 0.000 0.773 501 S HN 0.323 nan 8.310 nan 0.000 0.504 502 D N 1.948 122.353 120.400 0.009 0.000 2.350 502 D HA 0.015 4.659 4.640 0.006 0.000 0.216 502 D C 0.884 177.313 176.300 0.215 0.000 0.968 502 D CA 0.870 54.896 54.000 0.043 0.000 0.894 502 D CB -0.293 40.519 40.800 0.021 0.000 0.909 502 D HN 0.757 nan 8.370 nan 0.000 0.520 503 N N -0.875 117.983 118.700 0.263 0.000 2.113 503 N HA 0.197 4.941 4.740 0.006 0.000 0.223 503 N C -0.044 175.552 175.510 0.143 0.000 1.310 503 N CA -0.149 53.037 53.050 0.227 0.000 0.896 503 N CB 1.617 40.164 38.487 0.101 0.000 1.097 503 N HN -0.038 nan 8.380 nan 0.000 0.507 504 I N 1.658 122.358 120.570 0.216 0.000 2.307 504 I HA 0.161 4.335 4.170 0.006 0.000 0.289 504 I C -0.530 175.588 176.117 0.001 0.000 1.021 504 I CA -0.613 60.748 61.300 0.101 0.000 1.224 504 I CB 0.730 38.815 38.000 0.142 0.000 1.376 504 I HN 0.047 nan 8.210 nan 0.000 0.470 505 N N 5.937 124.394 118.700 -0.405 0.000 2.527 505 N HA 0.358 5.102 4.740 0.006 0.000 0.236 505 N C 0.200 175.589 175.510 -0.202 0.000 0.999 505 N CA -0.283 52.381 53.050 -0.644 0.000 0.935 505 N CB 1.577 39.328 38.487 -1.227 0.000 1.132 505 N HN 0.662 nan 8.380 nan 0.000 0.511 506 A N 3.659 126.386 122.820 -0.156 0.000 2.379 506 A HA 0.169 4.493 4.320 0.006 0.000 0.236 506 A C -0.314 177.013 177.584 -0.428 0.000 1.272 506 A CA -0.260 51.694 52.037 -0.140 0.000 0.886 506 A CB -0.368 18.582 19.000 -0.084 0.000 0.962 506 A HN 0.618 nan 8.150 nan 0.000 0.504 507 Y N 0.665 120.738 120.300 -0.379 0.000 2.442 507 Y HA 0.426 4.980 4.550 0.006 0.000 0.330 507 Y C 0.533 176.011 175.900 -0.702 0.000 1.129 507 Y CA 0.237 57.942 58.100 -0.657 0.000 1.365 507 Y CB 0.320 38.292 38.460 -0.813 0.000 1.233 507 Y HN 0.437 nan 8.280 nan 0.000 0.529 508 I N -1.515 118.811 120.570 -0.406 0.000 3.191 508 I HA 0.555 4.729 4.170 0.006 0.000 0.313 508 I C -1.159 174.879 176.117 -0.131 0.000 1.193 508 I CA -1.445 59.679 61.300 -0.294 0.000 0.968 508 I CB 1.962 39.880 38.000 -0.136 0.000 1.262 508 I HN 0.354 nan 8.210 nan 0.000 0.456 509 H N 2.278 121.323 119.070 -0.042 0.000 2.803 509 H HA 0.192 4.752 4.556 0.006 0.000 0.330 509 H C 0.733 176.114 175.328 0.089 0.000 1.057 509 H CA 0.031 56.131 56.048 0.086 0.000 1.458 509 H CB 1.049 30.823 29.762 0.019 0.000 1.470 509 H HN 0.669 nan 8.280 nan 0.000 0.560 510 M N 2.481 122.193 119.600 0.187 0.000 2.144 510 M HA -0.234 4.250 4.480 0.006 0.000 0.260 510 M C 2.054 178.168 176.300 -0.311 0.000 1.067 510 M CA 1.935 57.156 55.300 -0.131 0.000 1.095 510 M CB -0.422 31.967 32.600 -0.351 0.000 1.365 510 M HN 0.744 nan 8.290 nan 0.000 0.406 511 S N -0.682 114.865 115.700 -0.254 0.000 2.402 511 S HA -0.214 4.259 4.470 0.006 0.000 0.233 511 S C 1.887 176.486 174.600 -0.001 0.000 1.030 511 S CA 1.518 59.584 58.200 -0.223 0.000 1.003 511 S CB -0.712 62.412 63.200 -0.126 0.000 0.813 511 S HN 0.615 nan 8.310 nan 0.000 0.477 512 K N 0.835 121.259 120.400 0.040 0.000 2.062 512 K HA 0.061 4.385 4.320 0.006 0.000 0.205 512 K C 2.183 178.969 176.600 0.310 0.000 1.051 512 K CA 1.188 57.567 56.287 0.153 0.000 0.941 512 K CB -0.557 31.973 32.500 0.049 0.000 0.719 512 K HN 0.280 nan 8.250 nan 0.000 0.440 513 V N 0.571 120.614 119.914 0.215 0.000 2.252 513 V HA -0.270 3.854 4.120 0.006 0.000 0.249 513 V C 2.016 178.312 176.094 0.337 0.000 1.056 513 V CA 1.844 64.284 62.300 0.233 0.000 1.022 513 V CB -0.765 31.151 31.823 0.156 0.000 0.641 513 V HN 0.387 nan 8.190 nan 0.000 0.445 514 W N 0.670 122.002 121.300 0.053 0.000 2.305 514 W HA -0.166 4.497 4.660 0.007 0.000 0.308 514 W C 2.571 179.138 176.519 0.080 0.000 1.226 514 W CA 1.549 58.925 57.345 0.052 0.000 1.253 514 W CB -1.036 28.454 29.460 0.052 0.000 1.146 514 W HN 0.365 nan 8.180 nan 0.000 0.507 515 E N -0.435 119.980 120.200 0.359 0.000 2.047 515 E HA -0.202 4.152 4.350 0.006 0.000 0.191 515 E C 1.956 178.659 176.600 0.173 0.000 0.987 515 E CA 1.263 57.819 56.400 0.260 0.000 0.799 515 E CB -0.529 29.373 29.700 0.337 0.000 0.752 515 E HN 0.176 nan 8.360 nan 0.000 0.449 516 N N 0.616 119.444 118.700 0.214 0.000 2.091 516 N HA -0.189 4.555 4.740 0.006 0.000 0.193 516 N C 1.687 177.310 175.510 0.190 0.000 1.021 516 N CA 1.228 54.412 53.050 0.223 0.000 0.862 516 N CB -0.204 38.459 38.487 0.294 0.000 1.018 516 N HN 0.154 nan 8.380 nan 0.000 0.429 517 M N 1.115 120.794 119.600 0.132 0.000 2.149 517 M HA -0.101 4.383 4.480 0.006 0.000 0.261 517 M C 1.725 178.131 176.300 0.177 0.000 1.064 517 M CA 1.287 56.627 55.300 0.066 0.000 1.102 517 M CB -0.672 31.912 32.600 -0.026 0.000 1.369 517 M HN 0.180 nan 8.290 nan 0.000 0.408 518 K N 0.014 120.485 120.400 0.118 0.000 2.057 518 K HA -0.034 4.289 4.320 0.006 0.000 0.206 518 K C 1.966 178.527 176.600 -0.066 0.000 1.050 518 K CA 1.097 57.426 56.287 0.070 0.000 0.935 518 K CB -0.206 32.334 32.500 0.066 0.000 0.715 518 K HN 0.322 nan 8.250 nan 0.000 0.439 519 I N 1.386 121.835 120.570 -0.203 0.000 2.286 519 I HA -0.240 3.934 4.170 0.006 0.000 0.248 519 I C 2.435 178.353 176.117 -0.332 0.000 1.115 519 I CA 0.981 61.915 61.300 -0.610 0.000 1.392 519 I CB -0.473 37.128 38.000 -0.664 0.000 1.065 519 I HN 0.104 nan 8.210 nan 0.000 0.418 520 A N -0.054 122.847 122.820 0.136 0.000 2.125 520 A HA -0.222 4.102 4.320 0.006 0.000 0.219 520 A C 1.880 179.499 177.584 0.058 0.000 1.156 520 A CA 1.500 53.656 52.037 0.197 0.000 0.671 520 A CB -0.924 18.127 19.000 0.085 0.000 0.794 520 A HN 0.447 nan 8.150 nan 0.000 0.459 521 H N -0.982 118.103 119.070 0.024 0.000 2.512 521 H HA 0.092 4.651 4.556 0.006 0.000 0.279 521 H C 0.354 175.808 175.328 0.211 0.000 0.999 521 H CA 0.477 56.606 56.048 0.136 0.000 1.283 521 H CB -0.167 29.702 29.762 0.178 0.000 1.421 521 H HN 0.702 nan 8.280 nan 0.000 0.554 522 H N 0.965 120.155 119.070 0.200 0.000 2.897 522 H HA 0.014 4.573 4.556 0.006 0.000 0.347 522 H C 0.751 176.168 175.328 0.148 0.000 1.068 522 H CA -0.575 55.562 56.048 0.148 0.000 1.426 522 H CB 0.826 30.628 29.762 0.068 0.000 1.410 522 H HN 0.222 nan 8.280 nan 0.000 0.597 523 R N 2.415 123.099 120.500 0.308 0.000 2.538 523 R HA -0.152 4.192 4.340 0.006 0.000 0.282 523 R C -0.449 176.024 176.300 0.289 0.000 1.009 523 R CA 0.027 56.276 56.100 0.249 0.000 1.063 523 R CB 0.092 30.530 30.300 0.230 0.000 0.945 523 R HN 0.800 nan 8.270 nan 0.000 0.414 524 D N 2.024 122.560 120.400 0.226 0.000 3.039 524 D HA -0.283 4.361 4.640 0.006 0.000 0.222 524 D C 0.973 177.386 176.300 0.188 0.000 1.179 524 D CA 1.245 55.399 54.000 0.256 0.000 0.880 524 D CB -1.154 39.868 40.800 0.370 0.000 1.115 524 D HN 0.709 nan 8.370 nan 0.000 0.416 525 A N 0.538 123.403 122.820 0.075 0.000 1.915 525 A HA -0.276 4.048 4.320 0.006 0.000 0.220 525 A C 2.334 179.931 177.584 0.023 0.000 1.198 525 A CA 1.940 53.936 52.037 -0.069 0.000 0.647 525 A CB -0.653 18.403 19.000 0.092 0.000 0.825 525 A HN 0.536 nan 8.150 nan 0.000 0.456 526 I N -0.848 119.781 120.570 0.099 0.000 2.315 526 I HA -0.261 3.913 4.170 0.006 0.000 0.251 526 I C 2.050 178.242 176.117 0.125 0.000 1.125 526 I CA 1.521 62.885 61.300 0.108 0.000 1.392 526 I CB -0.020 38.018 38.000 0.063 0.000 1.065 526 I HN 0.389 nan 8.210 nan 0.000 0.424 527 L N -0.716 120.602 121.223 0.159 0.000 2.307 527 L HA -0.018 4.326 4.340 0.006 0.000 0.211 527 L C 1.721 178.774 176.870 0.305 0.000 1.099 527 L CA 0.779 55.752 54.840 0.222 0.000 0.816 527 L CB -0.115 42.101 42.059 0.261 0.000 0.952 527 L HN 0.463 nan 8.230 nan 0.000 0.455 528 F N -3.388 116.633 119.950 0.118 0.000 2.938 528 F HA 0.378 4.909 4.527 0.007 0.000 0.370 528 F C 0.707 176.557 175.800 0.082 0.000 0.981 528 F CA -0.630 57.427 58.000 0.094 0.000 1.108 528 F CB 0.129 39.173 39.000 0.073 0.000 1.086 528 F HN -0.300 nan 8.300 nan 0.000 0.569 529 E N 2.942 122.686 120.200 -0.760 0.000 2.392 529 E HA 0.247 4.601 4.350 0.006 0.000 0.256 529 E C -0.679 175.735 176.600 -0.311 0.000 1.145 529 E CA 0.000 56.012 56.400 -0.648 0.000 0.929 529 E CB 1.044 30.285 29.700 -0.764 0.000 0.998 529 E HN 0.379 nan 8.360 nan 0.000 0.442 530 K N 0.997 121.150 120.400 -0.411 0.000 2.267 530 K HA 0.528 4.852 4.320 0.006 0.000 0.246 530 K C -0.820 175.429 176.600 -0.586 0.000 0.954 530 K CA -0.582 55.550 56.287 -0.258 0.000 0.824 530 K CB 1.137 33.563 32.500 -0.123 0.000 1.167 530 K HN 0.231 nan 8.250 nan 0.000 0.431 531 F N 0.678 120.570 119.950 -0.096 0.000 2.565 531 F HA 0.240 4.771 4.527 0.006 0.000 0.313 531 F C 0.211 176.009 175.800 -0.003 0.000 1.091 531 F CA -1.051 56.862 58.000 -0.145 0.000 0.915 531 F CB 1.343 40.307 39.000 -0.061 0.000 1.208 531 F HN 0.391 nan 8.300 nan 0.000 0.453 532 H N 2.212 121.459 119.070 0.294 0.000 2.975 532 H HA -0.001 4.559 4.556 0.006 0.000 0.303 532 H C -0.646 174.919 175.328 0.394 0.000 1.023 532 H CA -0.029 56.178 56.048 0.266 0.000 1.473 532 H CB 0.581 30.438 29.762 0.159 0.000 1.498 532 H HN 0.642 nan 8.280 nan 0.000 0.549 533 W N 3.516 124.976 121.300 0.267 0.000 3.127 533 W HA 0.202 4.866 4.660 0.006 0.000 0.330 533 W C -0.851 175.668 176.519 -0.001 0.000 1.187 533 W CA -0.842 56.558 57.345 0.092 0.000 1.198 533 W CB 1.956 31.456 29.460 0.067 0.000 1.408 533 W HN 0.440 nan 8.180 nan 0.000 0.529 534 K N 3.616 123.590 120.400 -0.710 0.000 2.527 534 K HA -0.124 4.200 4.320 0.006 0.000 0.278 534 K C 1.109 177.402 176.600 -0.513 0.000 0.981 534 K CA 0.453 56.298 56.287 -0.737 0.000 1.009 534 K CB 1.293 32.953 32.500 -1.400 0.000 0.895 534 K HN 0.430 nan 8.250 nan 0.000 0.493 535 K N 0.896 121.137 120.400 -0.265 0.000 2.097 535 K HA -0.090 4.234 4.320 0.006 0.000 0.205 535 K C 0.519 176.987 176.600 -0.220 0.000 1.050 535 K CA 0.942 57.172 56.287 -0.096 0.000 0.938 535 K CB 0.248 32.745 32.500 -0.005 0.000 0.718 535 K HN 0.466 nan 8.250 nan 0.000 0.442 536 S N -2.049 113.416 115.700 -0.392 0.000 2.550 536 S HA 0.379 4.853 4.470 0.006 0.000 0.270 536 S C -0.611 173.662 174.600 -0.544 0.000 1.145 536 S CA -0.868 57.131 58.200 -0.334 0.000 0.852 536 S CB 0.703 63.804 63.200 -0.164 0.000 1.119 536 S HN 0.121 nan 8.310 nan 0.000 0.465 537 F N 1.507 121.335 119.950 -0.202 0.000 2.704 537 F HA 0.459 4.990 4.527 0.006 0.000 0.304 537 F C 1.495 177.131 175.800 -0.272 0.000 1.094 537 F CA -0.275 57.575 58.000 -0.250 0.000 1.275 537 F CB 0.507 39.378 39.000 -0.214 0.000 1.073 537 F HN 0.262 nan 8.300 nan 0.000 0.586 538 R N 1.627 122.082 120.500 -0.074 0.000 2.860 538 R HA 0.308 4.652 4.340 0.006 0.000 0.282 538 R C -0.881 175.368 176.300 -0.084 0.000 1.408 538 R CA -0.080 55.969 56.100 -0.085 0.000 1.636 538 R CB -0.047 30.204 30.300 -0.081 0.000 1.187 538 R HN 0.024 nan 8.270 nan 0.000 0.611 539 N N 1.603 120.225 118.700 -0.131 0.000 2.905 539 N HA -0.032 4.712 4.740 0.006 0.000 0.255 539 N C -1.778 173.693 175.510 -0.065 0.000 1.199 539 N CA -0.441 52.558 53.050 -0.085 0.000 0.911 539 N CB 2.008 40.431 38.487 -0.107 0.000 1.550 539 N HN 0.398 nan 8.380 nan 0.000 0.599 540 D N 1.295 121.765 120.400 0.116 0.000 2.412 540 D HA 0.188 4.832 4.640 0.006 0.000 0.257 540 D C 0.856 177.263 176.300 0.177 0.000 1.217 540 D CA 1.286 55.481 54.000 0.324 0.000 0.897 540 D CB 0.541 41.535 40.800 0.323 0.000 1.132 540 D HN 0.577 nan 8.370 nan 0.000 0.493 541 T N 2.002 116.679 114.554 0.205 0.000 7.177 541 T HA -0.227 4.127 4.350 0.006 0.000 0.291 541 T C -0.126 174.604 174.700 0.049 0.000 2.134 541 T CA 0.709 62.887 62.100 0.130 0.000 3.572 541 T CB -1.462 67.459 68.868 0.088 0.000 1.288 541 T HN 0.720 nan 8.240 nan 0.000 0.869 542 D N 2.065 122.455 120.400 -0.016 0.000 2.363 542 D HA 0.275 4.919 4.640 0.006 0.000 0.263 542 D C 1.207 177.428 176.300 -0.131 0.000 1.258 542 D CA 0.847 54.807 54.000 -0.067 0.000 0.907 542 D CB 0.919 41.660 40.800 -0.099 0.000 1.107 542 D HN 0.559 nan 8.370 nan 0.000 0.495 543 V N 1.050 120.900 119.914 -0.107 0.000 3.159 543 V HA 0.308 4.432 4.120 0.006 0.000 0.333 543 V C 0.524 176.545 176.094 -0.122 0.000 1.424 543 V CA -0.659 61.523 62.300 -0.195 0.000 1.125 543 V CB -0.288 31.326 31.823 -0.348 0.000 1.075 543 V HN 0.309 nan 8.190 nan 0.000 0.482 544 E N 2.923 123.067 120.200 -0.094 0.000 2.529 544 E HA 0.213 4.567 4.350 0.006 0.000 0.259 544 E C 0.420 176.966 176.600 -0.090 0.000 0.966 544 E CA 0.962 57.320 56.400 -0.069 0.000 0.937 544 E CB 0.763 30.428 29.700 -0.057 0.000 0.923 544 E HN 0.809 nan 8.360 nan 0.000 0.468 545 T N 0.766 115.298 114.554 -0.037 0.000 2.932 545 T HA 0.546 4.900 4.350 0.006 0.000 0.289 545 T C -0.052 174.705 174.700 0.095 0.000 1.039 545 T CA -0.985 61.134 62.100 0.031 0.000 1.024 545 T CB 2.133 71.033 68.868 0.054 0.000 1.090 545 T HN 0.358 nan 8.240 nan 0.000 0.496 546 E N -0.053 120.282 120.200 0.224 0.000 2.428 546 E HA 0.477 4.831 4.350 0.006 0.000 0.259 546 E C -1.429 175.184 176.600 0.022 0.000 0.930 546 E CA -1.016 55.401 56.400 0.028 0.000 0.823 546 E CB 1.253 30.845 29.700 -0.179 0.000 1.403 546 E HN 0.592 nan 8.360 nan 0.000 0.415 547 D N 0.453 120.723 120.400 -0.216 0.000 2.344 547 D HA 0.350 4.993 4.640 0.006 0.000 0.239 547 D C -1.389 174.724 176.300 -0.311 0.000 1.064 547 D CA -0.047 53.907 54.000 -0.077 0.000 0.829 547 D CB 0.572 41.352 40.800 -0.035 0.000 1.129 547 D HN 0.224 nan 8.370 nan 0.000 0.506 548 Y N -0.054 120.323 120.300 0.128 0.000 2.536 548 Y HA 0.358 4.912 4.550 0.006 0.000 0.347 548 Y C 0.887 176.853 175.900 0.110 0.000 1.000 548 Y CA -1.037 57.124 58.100 0.101 0.000 1.051 548 Y CB 1.566 40.072 38.460 0.075 0.000 1.259 548 Y HN 0.221 nan 8.280 nan 0.000 0.468 549 S N 1.416 117.272 115.700 0.261 0.000 2.632 549 S HA 0.258 4.732 4.470 0.006 0.000 0.267 549 S C 0.998 175.712 174.600 0.190 0.000 1.276 549 S CA -0.684 57.649 58.200 0.223 0.000 0.998 549 S CB 0.624 63.932 63.200 0.180 0.000 0.953 549 S HN 0.590 nan 8.310 nan 0.000 0.547 550 I N 1.333 122.009 120.570 0.177 0.000 2.264 550 I HA -0.144 4.030 4.170 0.006 0.000 0.248 550 I C 2.790 179.007 176.117 0.168 0.000 1.111 550 I CA 1.649 62.998 61.300 0.082 0.000 1.382 550 I CB -1.818 36.227 38.000 0.074 0.000 1.060 550 I HN 0.902 nan 8.210 nan 0.000 0.418 551 S N 0.547 116.366 115.700 0.198 0.000 2.356 551 S HA -0.220 4.254 4.470 0.006 0.000 0.223 551 S C 1.906 176.725 174.600 0.365 0.000 1.032 551 S CA 1.666 60.048 58.200 0.304 0.000 1.005 551 S CB -0.083 63.250 63.200 0.222 0.000 0.867 551 S HN 0.481 nan 8.310 nan 0.000 0.449 552 E N 0.431 120.770 120.200 0.231 0.000 2.077 552 E HA -0.058 4.296 4.350 0.006 0.000 0.193 552 E C 2.047 178.646 176.600 -0.002 0.000 0.989 552 E CA 1.400 57.915 56.400 0.191 0.000 0.800 552 E CB -0.236 29.637 29.700 0.289 0.000 0.746 552 E HN 0.558 nan 8.360 nan 0.000 0.452 553 I N 0.085 120.542 120.570 -0.188 0.000 2.335 553 I HA -0.254 3.919 4.170 0.006 0.000 0.251 553 I C 1.716 177.449 176.117 -0.640 0.000 1.129 553 I CA 1.132 61.985 61.300 -0.746 0.000 1.402 553 I CB -0.130 37.215 38.000 -1.092 0.000 1.069 553 I HN 0.094 nan 8.210 nan 0.000 0.424 554 F N -0.348 119.349 119.950 -0.420 0.000 2.335 554 F HA -0.089 4.442 4.527 0.006 0.000 0.296 554 F C 2.072 177.695 175.800 -0.294 0.000 1.091 554 F CA 1.187 58.911 58.000 -0.461 0.000 1.399 554 F CB -0.065 38.576 39.000 -0.598 0.000 1.067 554 F HN 0.106 nan 8.300 nan 0.000 0.520 555 H N -2.727 116.487 119.070 0.239 0.000 2.986 555 H HA 0.172 4.732 4.556 0.007 0.000 0.267 555 H C 0.039 175.458 175.328 0.151 0.000 1.072 555 H CA -0.411 55.777 56.048 0.233 0.000 1.202 555 H CB -0.083 29.795 29.762 0.193 0.000 1.535 555 H HN -0.159 nan 8.280 nan 0.000 0.522 556 N N 2.792 121.605 118.700 0.189 0.000 2.411 556 N HA -0.046 4.698 4.740 0.006 0.000 0.261 556 N C -1.697 173.894 175.510 0.134 0.000 1.248 556 N CA -1.076 52.057 53.050 0.140 0.000 0.885 556 N CB 0.917 39.440 38.487 0.061 0.000 1.062 556 N HN 0.138 nan 8.380 nan 0.000 0.471 557 P HA -0.137 nan 4.420 nan 0.000 0.216 557 P C 0.754 178.101 177.300 0.079 0.000 1.150 557 P CA 1.267 64.426 63.100 0.098 0.000 0.843 557 P CB 0.447 32.194 31.700 0.079 0.000 0.787 558 E N -1.093 119.153 120.200 0.077 0.000 2.230 558 E HA -0.027 4.327 4.350 0.006 0.000 0.192 558 E C 0.886 177.547 176.600 0.102 0.000 0.987 558 E CA 0.909 57.347 56.400 0.063 0.000 0.841 558 E CB -0.326 29.404 29.700 0.050 0.000 0.783 558 E HN 0.473 nan 8.360 nan 0.000 0.481 559 N N -0.979 117.814 118.700 0.156 0.000 2.039 559 N HA 0.047 4.791 4.740 0.006 0.000 0.228 559 N C 0.400 176.243 175.510 0.555 0.000 1.369 559 N CA 0.121 53.395 53.050 0.373 0.000 0.806 559 N CB -0.295 38.267 38.487 0.125 0.000 1.190 559 N HN -0.058 nan 8.380 nan 0.000 0.506 560 G N 0.851 109.804 108.800 0.256 0.000 2.415 560 G HA2 0.454 4.418 3.960 0.006 0.000 0.269 560 G HA3 0.454 4.418 3.960 0.006 0.000 0.269 560 G C 1.097 176.081 174.900 0.140 0.000 1.209 560 G CA -0.632 44.538 45.100 0.116 0.000 0.835 560 G HN 0.114 nan 8.290 nan 0.000 0.534 561 I N 0.966 121.454 120.570 -0.137 0.000 2.151 561 I HA -0.259 3.915 4.170 0.006 0.000 0.243 561 I C 2.228 178.267 176.117 -0.130 0.000 1.080 561 I CA 1.448 62.603 61.300 -0.242 0.000 1.339 561 I CB -0.248 37.194 38.000 -0.929 0.000 1.039 561 I HN 0.466 nan 8.210 nan 0.000 0.409 562 F N 0.677 120.552 119.950 -0.126 0.000 2.060 562 F HA -0.076 4.455 4.527 0.007 0.000 0.295 562 F C -0.299 175.528 175.800 0.046 0.000 1.120 562 F CA 1.527 59.490 58.000 -0.063 0.000 1.205 562 F CB -2.051 36.916 39.000 -0.056 0.000 0.986 562 F HN 0.061 nan 8.300 nan 0.000 0.470 563 P HA -0.095 nan 4.420 nan 0.000 0.225 563 P C 1.135 178.450 177.300 0.025 0.000 1.156 563 P CA 1.218 64.412 63.100 0.158 0.000 0.787 563 P CB 0.086 31.874 31.700 0.146 0.000 0.802 564 Q N -2.841 116.948 119.800 -0.018 0.000 2.350 564 Q HA 0.230 4.574 4.340 0.006 0.000 0.225 564 Q C 1.177 176.789 176.000 -0.648 0.000 0.878 564 Q CA 0.612 56.233 55.803 -0.304 0.000 0.935 564 Q CB 0.146 28.681 28.738 -0.337 0.000 1.099 564 Q HN 0.317 nan 8.270 nan 0.000 0.527 565 F N -1.479 118.369 119.950 -0.170 0.000 2.522 565 F HA 0.062 4.593 4.527 0.007 0.000 0.275 565 F C 2.100 177.797 175.800 -0.172 0.000 0.890 565 F CA 0.146 58.021 58.000 -0.208 0.000 1.157 565 F CB -0.386 38.440 39.000 -0.290 0.000 1.117 565 F HN -0.274 nan 8.300 nan 0.000 0.787 566 V N -0.119 119.801 119.914 0.009 0.000 2.229 566 V HA -0.242 3.882 4.120 0.006 0.000 0.243 566 V C 2.248 178.369 176.094 0.045 0.000 1.042 566 V CA 2.599 64.871 62.300 -0.047 0.000 1.000 566 V CB -1.114 30.610 31.823 -0.164 0.000 0.637 566 V HN 0.385 nan 8.190 nan 0.000 0.446 567 T N 0.650 115.287 114.554 0.138 0.000 2.635 567 T HA -0.135 4.219 4.350 0.006 0.000 0.267 567 T C -0.042 174.697 174.700 0.066 0.000 1.040 567 T CA 2.311 64.512 62.100 0.167 0.000 1.156 567 T CB -1.343 67.664 68.868 0.232 0.000 0.863 567 T HN 0.419 nan 8.240 nan 0.000 0.430 568 P HA -0.055 nan 4.420 nan 0.000 0.216 568 P C 1.492 178.861 177.300 0.115 0.000 1.150 568 P CA 0.652 63.733 63.100 -0.032 0.000 0.843 568 P CB -0.106 31.448 31.700 -0.244 0.000 0.787 569 I N -1.310 119.318 120.570 0.096 0.000 2.353 569 I HA -0.126 4.048 4.170 0.006 0.000 0.248 569 I C 1.971 178.007 176.117 -0.135 0.000 1.119 569 I CA 1.158 62.461 61.300 0.006 0.000 1.417 569 I CB -0.938 36.997 38.000 -0.108 0.000 1.078 569 I HN -0.170 nan 8.210 nan 0.000 0.421 570 L N -1.000 120.156 121.223 -0.112 0.000 2.093 570 L HA -0.243 4.100 4.340 0.006 0.000 0.208 570 L C 2.629 179.446 176.870 -0.089 0.000 1.085 570 L CA 1.020 55.758 54.840 -0.171 0.000 0.755 570 L CB -0.815 41.252 42.059 0.013 0.000 0.904 570 L HN 0.289 nan 8.230 nan 0.000 0.435 571 C N -0.264 119.034 119.300 -0.004 0.000 2.453 571 C HA -0.174 4.290 4.460 0.006 0.000 0.277 571 C C 2.899 177.893 174.990 0.008 0.000 1.262 571 C CA 1.065 60.098 59.018 0.026 0.000 1.718 571 C CB -0.678 27.084 27.740 0.037 0.000 2.031 571 C HN 0.602 nan 8.230 nan 0.000 0.480 572 Q N 1.238 121.045 119.800 0.012 0.000 2.124 572 Q HA -0.132 4.212 4.340 0.006 0.000 0.202 572 Q C 1.636 177.595 176.000 -0.068 0.000 0.977 572 Q CA 1.870 57.683 55.803 0.017 0.000 0.850 572 Q CB -0.229 28.575 28.738 0.109 0.000 0.901 572 Q HN 0.369 nan 8.270 nan 0.000 0.429 573 K N -0.408 119.883 120.400 -0.182 0.000 2.404 573 K HA 0.264 4.588 4.320 0.006 0.000 0.194 573 K C 0.817 177.347 176.600 -0.117 0.000 1.023 573 K CA 0.594 56.727 56.287 -0.255 0.000 1.094 573 K CB 0.188 32.316 32.500 -0.621 0.000 0.841 573 K HN 0.436 nan 8.250 nan 0.000 0.523 574 G N 1.254 110.048 108.800 -0.011 0.000 2.143 574 G HA2 -0.282 3.682 3.960 0.006 0.000 0.248 574 G HA3 -0.282 3.682 3.960 0.006 0.000 0.248 574 G C 0.725 175.826 174.900 0.335 0.000 0.991 574 G CA 0.134 45.321 45.100 0.145 0.000 0.689 574 G HN 0.433 nan 8.290 nan 0.000 0.522 575 F N -0.382 119.538 119.950 -0.050 0.000 2.512 575 F HA 0.298 4.829 4.527 0.006 0.000 0.296 575 F C 1.580 177.382 175.800 0.004 0.000 1.110 575 F CA 0.730 58.674 58.000 -0.092 0.000 1.446 575 F CB 0.383 39.188 39.000 -0.324 0.000 1.092 575 F HN 0.368 nan 8.300 nan 0.000 0.554 576 V N -4.371 115.667 119.914 0.207 0.000 3.188 576 V HA 0.378 4.502 4.120 0.006 0.000 0.305 576 V C 0.197 176.351 176.094 0.100 0.000 1.232 576 V CA -0.630 61.756 62.300 0.144 0.000 1.043 576 V CB 1.424 33.334 31.823 0.145 0.000 1.068 576 V HN -0.115 nan 8.190 nan 0.000 0.439 577 T N 0.274 114.874 114.554 0.077 0.000 2.901 577 T HA 0.136 4.490 4.350 0.006 0.000 0.252 577 T C 1.307 176.033 174.700 0.044 0.000 1.035 577 T CA 1.800 63.932 62.100 0.054 0.000 1.142 577 T CB 0.019 68.912 68.868 0.041 0.000 0.869 577 T HN 0.814 nan 8.240 nan 0.000 0.442 578 K N -0.442 119.984 120.400 0.043 0.000 2.485 578 K HA 0.168 4.491 4.320 0.006 0.000 0.200 578 K C -0.689 175.939 176.600 0.047 0.000 1.344 578 K CA 0.164 56.470 56.287 0.033 0.000 0.948 578 K CB 0.976 33.485 32.500 0.015 0.000 1.454 578 K HN 0.085 nan 8.250 nan 0.000 0.502 579 D N -0.778 119.650 120.400 0.046 0.000 2.732 579 D HA 0.111 4.754 4.640 0.006 0.000 0.229 579 D C 0.776 177.130 176.300 0.089 0.000 1.152 579 D CA -0.797 53.231 54.000 0.045 0.000 0.854 579 D CB 0.772 41.537 40.800 -0.059 0.000 1.590 579 D HN 0.214 nan 8.370 nan 0.000 0.468 580 W N 3.617 124.968 121.300 0.085 0.000 2.331 580 W HA -0.148 4.516 4.660 0.007 0.000 0.291 580 W C 0.509 177.108 176.519 0.134 0.000 1.214 580 W CA 0.625 58.045 57.345 0.124 0.000 1.228 580 W CB -0.513 29.053 29.460 0.177 0.000 1.135 580 W HN 0.340 nan 8.180 nan 0.000 0.537 581 K N 1.078 121.136 120.400 -0.569 0.000 2.360 581 K HA -0.138 4.186 4.320 0.006 0.000 0.201 581 K C 1.711 178.142 176.600 -0.282 0.000 1.046 581 K CA 1.591 57.546 56.287 -0.554 0.000 0.945 581 K CB -0.251 31.800 32.500 -0.748 0.000 0.750 581 K HN 0.284 nan 8.250 nan 0.000 0.464 582 E N 1.013 121.142 120.200 -0.118 0.000 2.209 582 E HA -0.173 4.181 4.350 0.006 0.000 0.196 582 E C 1.705 178.267 176.600 -0.063 0.000 0.993 582 E CA 0.775 57.151 56.400 -0.041 0.000 0.819 582 E CB -0.211 29.511 29.700 0.036 0.000 0.745 582 E HN 0.275 nan 8.360 nan 0.000 0.477 583 L N 0.976 122.202 121.223 0.004 0.000 2.189 583 L HA -0.239 4.105 4.340 0.006 0.000 0.214 583 L C 2.466 179.200 176.870 -0.227 0.000 1.097 583 L CA 1.124 55.995 54.840 0.052 0.000 0.764 583 L CB -0.482 41.752 42.059 0.292 0.000 0.900 583 L HN 0.068 nan 8.230 nan 0.000 0.436 584 K N -0.277 119.613 120.400 -0.851 0.000 2.127 584 K HA -0.211 4.113 4.320 0.006 0.000 0.208 584 K C 1.517 177.677 176.600 -0.733 0.000 1.047 584 K CA 1.469 56.968 56.287 -1.314 0.000 0.927 584 K CB 0.005 31.383 32.500 -1.870 0.000 0.716 584 K HN 0.481 nan 8.250 nan 0.000 0.450 585 H N -0.998 117.956 119.070 -0.193 0.000 2.542 585 H HA 0.125 4.685 4.556 0.007 0.000 0.283 585 H C -0.007 175.306 175.328 -0.026 0.000 1.059 585 H CA -0.097 55.901 56.048 -0.084 0.000 1.162 585 H CB 0.372 30.082 29.762 -0.086 0.000 1.539 585 H HN 0.031 nan 8.280 nan 0.000 0.543 586 S N 1.621 117.352 115.700 0.052 0.000 2.549 586 S HA 0.067 4.540 4.470 0.006 0.000 0.279 586 S C 1.615 176.245 174.600 0.051 0.000 1.321 586 S CA 0.025 58.272 58.200 0.078 0.000 1.054 586 S CB 0.837 64.119 63.200 0.136 0.000 0.899 586 S HN 0.497 nan 8.310 nan 0.000 0.497 587 S N 5.066 120.778 115.700 0.020 0.000 2.371 587 S HA 0.045 4.519 4.470 0.006 0.000 0.224 587 S C 1.470 176.030 174.600 -0.066 0.000 1.029 587 S CA 0.291 58.488 58.200 -0.005 0.000 0.978 587 S CB -0.216 62.979 63.200 -0.008 0.000 0.833 587 S HN 0.726 nan 8.310 nan 0.000 0.466 588 K N 0.370 120.657 120.400 -0.188 0.000 2.314 588 K HA 0.142 4.466 4.320 0.006 0.000 0.198 588 K C 0.611 176.912 176.600 -0.498 0.000 1.045 588 K CA 0.666 56.705 56.287 -0.414 0.000 0.988 588 K CB -0.084 32.017 32.500 -0.666 0.000 0.783 588 K HN 0.556 nan 8.250 nan 0.000 0.484 589 H N -0.283 118.781 119.070 -0.010 0.000 2.767 589 H HA 0.154 4.714 4.556 0.006 0.000 0.260 589 H C 1.218 176.603 175.328 0.095 0.000 1.172 589 H CA -0.174 55.883 56.048 0.016 0.000 1.048 589 H CB 0.792 30.509 29.762 -0.075 0.000 1.697 589 H HN 0.274 nan 8.280 nan 0.000 0.606 590 E N 1.726 122.036 120.200 0.184 0.000 2.130 590 E HA -0.206 4.148 4.350 0.006 0.000 0.196 590 E C 2.135 178.902 176.600 0.279 0.000 0.998 590 E CA 0.889 57.424 56.400 0.225 0.000 0.806 590 E CB 0.270 30.112 29.700 0.236 0.000 0.738 590 E HN 0.284 nan 8.360 nan 0.000 0.459 591 R N 0.055 120.683 120.500 0.212 0.000 2.115 591 R HA -0.132 4.212 4.340 0.006 0.000 0.230 591 R C 2.495 178.689 176.300 -0.177 0.000 1.111 591 R CA 0.832 56.985 56.100 0.088 0.000 0.976 591 R CB -0.196 30.119 30.300 0.024 0.000 0.870 591 R HN 0.193 nan 8.270 nan 0.000 0.445 592 L N 0.297 121.519 121.223 -0.002 0.000 2.042 592 L HA -0.212 4.132 4.340 0.006 0.000 0.210 592 L C 1.900 178.909 176.870 0.231 0.000 1.076 592 L CA 1.781 56.720 54.840 0.165 0.000 0.749 592 L CB -0.927 41.352 42.059 0.367 0.000 0.893 592 L HN 0.231 nan 8.230 nan 0.000 0.432 593 Y N -0.721 119.649 120.300 0.117 0.000 2.114 593 Y HA -0.355 4.199 4.550 0.007 0.000 0.282 593 Y C 2.265 178.135 175.900 -0.050 0.000 1.165 593 Y CA 2.274 60.405 58.100 0.052 0.000 1.148 593 Y CB -0.715 37.637 38.460 -0.180 0.000 0.972 593 Y HN 0.318 nan 8.280 nan 0.000 0.504 594 Y N -1.845 118.393 120.300 -0.104 0.000 2.314 594 Y HA -0.225 4.329 4.550 0.006 0.000 0.293 594 Y C 2.219 178.230 175.900 0.186 0.000 1.129 594 Y CA 1.317 59.364 58.100 -0.087 0.000 1.201 594 Y CB -0.794 37.552 38.460 -0.190 0.000 0.999 594 Y HN 0.130 nan 8.280 nan 0.000 0.541 595 Y N -0.090 120.294 120.300 0.141 0.000 2.053 595 Y HA -0.277 4.277 4.550 0.007 0.000 0.277 595 Y C 2.347 178.217 175.900 -0.050 0.000 1.159 595 Y CA 1.006 59.057 58.100 -0.082 0.000 1.125 595 Y CB -1.190 37.241 38.460 -0.047 0.000 0.969 595 Y HN 0.100 nan 8.280 nan 0.000 0.492 596 L N -0.305 120.975 121.223 0.095 0.000 2.093 596 L HA -0.189 4.155 4.340 0.006 0.000 0.208 596 L C 2.567 179.291 176.870 -0.243 0.000 1.085 596 L CA 1.344 56.116 54.840 -0.114 0.000 0.755 596 L CB -0.525 41.383 42.059 -0.252 0.000 0.904 596 L HN 0.138 nan 8.230 nan 0.000 0.435 597 K N 0.641 120.917 120.400 -0.206 0.000 2.032 597 K HA -0.249 4.075 4.320 0.006 0.000 0.209 597 K C 2.221 178.844 176.600 0.039 0.000 1.048 597 K CA 1.591 57.833 56.287 -0.076 0.000 0.927 597 K CB -0.171 32.081 32.500 -0.414 0.000 0.712 597 K HN 0.097 nan 8.250 nan 0.000 0.441 598 L N 1.660 122.942 121.223 0.099 0.000 2.012 598 L HA -0.181 4.163 4.340 0.006 0.000 0.210 598 L C 2.119 179.077 176.870 0.148 0.000 1.073 598 L CA 1.567 56.498 54.840 0.151 0.000 0.748 598 L CB -0.283 41.916 42.059 0.234 0.000 0.891 598 L HN 0.224 nan 8.230 nan 0.000 0.431 599 I N -1.310 119.360 120.570 0.166 0.000 2.142 599 I HA -0.316 3.858 4.170 0.006 0.000 0.240 599 I C 2.716 178.884 176.117 0.086 0.000 1.078 599 I CA 1.600 63.015 61.300 0.191 0.000 1.343 599 I CB -0.546 37.492 38.000 0.063 0.000 1.046 599 I HN 0.405 nan 8.210 nan 0.000 0.405 600 S N 0.665 116.443 115.700 0.130 0.000 2.359 600 S HA -0.238 4.236 4.470 0.006 0.000 0.224 600 S C 1.728 176.443 174.600 0.192 0.000 1.035 600 S CA 2.013 60.340 58.200 0.212 0.000 1.018 600 S CB -0.359 62.934 63.200 0.156 0.000 0.876 600 S HN 0.366 nan 8.310 nan 0.000 0.448 601 D N 0.741 121.219 120.400 0.129 0.000 2.178 601 D HA -0.019 4.624 4.640 0.006 0.000 0.201 601 D C 2.250 178.587 176.300 0.062 0.000 0.980 601 D CA 0.872 54.925 54.000 0.088 0.000 0.842 601 D CB -0.279 40.563 40.800 0.071 0.000 0.948 601 D HN 0.462 nan 8.370 nan 0.000 0.472 602 R N 0.400 120.932 120.500 0.053 0.000 2.090 602 R HA 0.115 4.459 4.340 0.006 0.000 0.228 602 R C 2.227 178.536 176.300 0.016 0.000 1.110 602 R CA 1.030 57.130 56.100 -0.000 0.000 0.973 602 R CB -0.139 30.095 30.300 -0.110 0.000 0.869 602 R HN 0.076 nan 8.270 nan 0.000 0.440 603 A N 0.778 123.603 122.820 0.008 0.000 1.969 603 A HA -0.143 4.181 4.320 0.006 0.000 0.218 603 A C 2.030 179.665 177.584 0.085 0.000 1.169 603 A CA 1.780 53.739 52.037 -0.130 0.000 0.635 603 A CB -0.353 18.169 19.000 -0.798 0.000 0.810 603 A HN 0.401 nan 8.150 nan 0.000 0.445 604 S N -2.277 113.513 115.700 0.150 0.000 2.593 604 S HA 0.381 4.855 4.470 0.006 0.000 0.217 604 S C 1.423 176.071 174.600 0.079 0.000 0.966 604 S CA 1.072 59.339 58.200 0.111 0.000 0.914 604 S CB -0.138 63.073 63.200 0.018 0.000 0.776 604 S HN 1.879 nan 8.310 nan 0.000 0.523 605 G N 0.992 109.836 108.800 0.073 0.000 2.176 605 G HA2 -0.317 3.647 3.960 0.006 0.000 0.253 605 G HA3 -0.317 3.647 3.960 0.006 0.000 0.253 605 G C 0.609 175.548 174.900 0.065 0.000 0.979 605 G CA 0.528 45.672 45.100 0.074 0.000 0.641 605 G HN 0.473 nan 8.290 nan 0.000 0.530 606 E N -0.211 120.022 120.200 0.055 0.000 2.085 606 E HA 0.103 4.457 4.350 0.006 0.000 0.194 606 E C 1.407 178.038 176.600 0.052 0.000 0.994 606 E CA 1.088 57.519 56.400 0.051 0.000 0.801 606 E CB -0.062 29.666 29.700 0.046 0.000 0.743 606 E HN 0.680 nan 8.360 nan 0.000 0.453 607 L N 0.862 122.108 121.223 0.038 0.000 2.342 607 L HA 0.445 4.789 4.340 0.006 0.000 0.271 607 L C -2.208 174.680 176.870 0.029 0.000 1.008 607 L CA -2.402 52.450 54.840 0.019 0.000 0.818 607 L CB 1.902 43.934 42.059 -0.045 0.000 1.296 607 L HN -0.058 nan 8.230 nan 0.000 0.427 608 P HA 0.176 nan 4.420 nan 0.000 0.279 608 P C -0.607 176.752 177.300 0.099 0.000 1.252 608 P CA -0.405 62.777 63.100 0.137 0.000 0.811 608 P CB 0.915 32.789 31.700 0.290 0.000 1.035 609 T N -1.869 112.730 114.554 0.074 0.000 2.766 609 T HA 0.102 4.456 4.350 0.006 0.000 0.295 609 T C 1.399 176.192 174.700 0.156 0.000 1.024 609 T CA -0.042 62.070 62.100 0.021 0.000 1.018 609 T CB -0.703 68.136 68.868 -0.048 0.000 1.002 609 T HN 0.338 nan 8.240 nan 0.000 0.532 610 T N 1.164 115.748 114.554 0.051 0.000 2.746 610 T HA -0.044 4.310 4.350 0.006 0.000 0.267 610 T C 2.442 176.881 174.700 -0.435 0.000 1.039 610 T CA 1.281 63.267 62.100 -0.191 0.000 1.142 610 T CB -0.895 67.734 68.868 -0.398 0.000 0.866 610 T HN 0.784 nan 8.240 nan 0.000 0.444 611 A N 1.909 124.549 122.820 -0.300 0.000 1.892 611 A HA -0.214 4.110 4.320 0.006 0.000 0.218 611 A C 2.192 179.752 177.584 -0.040 0.000 1.188 611 A CA 2.320 54.236 52.037 -0.201 0.000 0.631 611 A CB -0.567 18.378 19.000 -0.091 0.000 0.822 611 A HN 0.416 nan 8.150 nan 0.000 0.447 612 K N -0.917 119.504 120.400 0.035 0.000 2.025 612 K HA -0.080 4.243 4.320 0.006 0.000 0.207 612 K C 1.655 178.348 176.600 0.154 0.000 1.049 612 K CA 1.661 58.002 56.287 0.091 0.000 0.933 612 K CB -0.763 31.805 32.500 0.114 0.000 0.714 612 K HN 0.323 nan 8.250 nan 0.000 0.438 613 F N 0.259 120.268 119.950 0.098 0.000 2.091 613 F HA -0.228 4.303 4.527 0.006 0.000 0.299 613 F C 1.619 177.574 175.800 0.257 0.000 1.103 613 F CA 1.630 59.725 58.000 0.159 0.000 1.228 613 F CB -0.218 38.843 39.000 0.101 0.000 0.984 613 F HN 0.020 nan 8.300 nan 0.000 0.477 614 F N 0.336 120.321 119.950 0.058 0.000 2.134 614 F HA -0.128 4.403 4.527 0.006 0.000 0.299 614 F C 2.651 178.400 175.800 -0.085 0.000 1.097 614 F CA 1.535 59.504 58.000 -0.053 0.000 1.264 614 F CB -1.540 37.403 39.000 -0.094 0.000 1.001 614 F HN -0.044 nan 8.300 nan 0.000 0.479 615 R N 0.529 121.091 120.500 0.103 0.000 2.070 615 R HA -0.173 4.171 4.340 0.006 0.000 0.233 615 R C 2.085 178.307 176.300 -0.129 0.000 1.137 615 R CA 1.661 57.725 56.100 -0.061 0.000 0.945 615 R CB -0.298 29.947 30.300 -0.092 0.000 0.845 615 R HN 0.145 nan 8.270 nan 0.000 0.430 616 N N 0.319 118.955 118.700 -0.106 0.000 2.091 616 N HA -0.235 4.509 4.740 0.006 0.000 0.193 616 N C 1.473 176.870 175.510 -0.189 0.000 1.021 616 N CA 1.522 54.478 53.050 -0.158 0.000 0.862 616 N CB -0.546 37.836 38.487 -0.175 0.000 1.018 616 N HN 0.214 nan 8.380 nan 0.000 0.429 617 F N 1.382 121.140 119.950 -0.319 0.000 2.102 617 F HA -0.131 4.400 4.527 0.007 0.000 0.298 617 F C 2.168 177.835 175.800 -0.223 0.000 1.105 617 F CA 0.966 58.788 58.000 -0.296 0.000 1.239 617 F CB -0.318 38.498 39.000 -0.307 0.000 0.991 617 F HN -0.194 nan 8.300 nan 0.000 0.474 618 V N 0.630 120.535 119.914 -0.014 0.000 2.427 618 V HA -0.284 3.840 4.120 0.006 0.000 0.248 618 V C 2.407 178.187 176.094 -0.523 0.000 1.051 618 V CA 1.770 63.955 62.300 -0.191 0.000 1.048 618 V CB -0.609 31.073 31.823 -0.235 0.000 0.666 618 V HN 0.373 nan 8.190 nan 0.000 0.456 619 L N -0.690 120.208 121.223 -0.542 0.000 2.109 619 L HA -0.142 4.202 4.340 0.006 0.000 0.207 619 L C 2.363 179.060 176.870 -0.287 0.000 1.086 619 L CA 1.341 55.806 54.840 -0.627 0.000 0.760 619 L CB -0.421 41.423 42.059 -0.358 0.000 0.910 619 L HN 0.339 nan 8.230 nan 0.000 0.437 620 Q N -1.390 118.270 119.800 -0.234 0.000 2.444 620 Q HA -0.022 4.321 4.340 0.006 0.000 0.206 620 Q C 0.440 176.321 176.000 -0.197 0.000 0.948 620 Q CA -0.029 55.666 55.803 -0.181 0.000 0.946 620 Q CB 0.022 28.633 28.738 -0.211 0.000 1.027 620 Q HN 0.345 nan 8.270 nan 0.000 0.513 621 H N 0.876 119.777 119.070 -0.281 0.000 2.767 621 H HA 0.041 4.601 4.556 0.007 0.000 0.316 621 H C -1.811 173.468 175.328 -0.082 0.000 1.059 621 H CA -1.812 54.082 56.048 -0.256 0.000 1.461 621 H CB 1.437 31.059 29.762 -0.233 0.000 1.475 621 H HN -0.087 nan 8.280 nan 0.000 0.531 622 P HA -0.197 nan 4.420 nan 0.000 0.219 622 P C 0.483 177.781 177.300 -0.004 0.000 1.153 622 P CA 1.519 64.505 63.100 -0.189 0.000 0.865 622 P CB 0.336 31.864 31.700 -0.288 0.000 0.788 623 D N -3.693 116.815 120.400 0.180 0.000 2.339 623 D HA -0.014 4.630 4.640 0.006 0.000 0.217 623 D C 0.377 176.792 176.300 0.192 0.000 1.050 623 D CA -0.056 54.080 54.000 0.226 0.000 0.856 623 D CB -0.604 40.375 40.800 0.298 0.000 0.922 623 D HN 0.214 nan 8.370 nan 0.000 0.518 624 Y N 2.133 122.476 120.300 0.072 0.000 2.526 624 Y HA 0.063 4.617 4.550 0.006 0.000 0.330 624 Y C 0.764 176.588 175.900 -0.126 0.000 1.156 624 Y CA -0.129 57.934 58.100 -0.062 0.000 1.419 624 Y CB 0.704 39.084 38.460 -0.134 0.000 1.250 624 Y HN -0.370 nan 8.280 nan 0.000 0.540 625 K N 5.808 125.747 120.400 -0.768 0.000 2.576 625 K HA 0.099 4.423 4.320 0.006 0.000 0.209 625 K C -0.165 176.110 176.600 -0.542 0.000 1.049 625 K CA 0.013 56.018 56.287 -0.469 0.000 1.140 625 K CB -0.688 31.685 32.500 -0.212 0.000 0.871 625 K HN 0.954 nan 8.250 nan 0.000 0.479 626 H N 0.717 119.123 119.070 -1.106 0.000 2.731 626 H HA -0.173 4.387 4.556 0.007 0.000 0.305 626 H C -0.252 174.962 175.328 -0.191 0.000 1.132 626 H CA 1.302 57.065 56.048 -0.475 0.000 1.148 626 H CB -1.269 28.422 29.762 -0.118 0.000 1.379 626 H HN 0.471 nan 8.280 nan 0.000 0.398 627 D N -2.232 118.056 120.400 -0.186 0.000 2.556 627 D HA 0.195 4.839 4.640 0.006 0.000 0.237 627 D C 0.589 177.062 176.300 0.288 0.000 1.296 627 D CA 0.254 54.298 54.000 0.074 0.000 0.807 627 D CB 0.383 41.202 40.800 0.030 0.000 1.084 627 D HN 0.090 nan 8.370 nan 0.000 0.510 628 S N -0.836 115.143 115.700 0.465 0.000 2.929 628 S HA -0.190 4.284 4.470 0.006 0.000 0.271 628 S C 0.244 175.141 174.600 0.494 0.000 1.295 628 S CA 0.694 59.266 58.200 0.621 0.000 1.277 628 S CB -1.381 62.202 63.200 0.637 0.000 1.557 628 S HN 0.502 nan 8.310 nan 0.000 0.666 629 K N 0.694 121.259 120.400 0.275 0.000 2.183 629 K HA 0.561 4.885 4.320 0.006 0.000 0.274 629 K C -0.196 176.424 176.600 0.034 0.000 1.009 629 K CA -0.270 55.988 56.287 -0.047 0.000 0.888 629 K CB 0.962 33.311 32.500 -0.251 0.000 1.078 629 K HN 0.255 nan 8.250 nan 0.000 0.459 630 I N 2.974 123.490 120.570 -0.090 0.000 2.307 630 I HA 0.061 4.235 4.170 0.006 0.000 0.289 630 I C 0.474 176.509 176.117 -0.137 0.000 1.021 630 I CA -0.334 60.908 61.300 -0.097 0.000 1.224 630 I CB 1.171 39.093 38.000 -0.130 0.000 1.376 630 I HN 0.616 nan 8.210 nan 0.000 0.470 631 S N 5.177 120.817 115.700 -0.100 0.000 2.693 631 S HA 0.394 4.868 4.470 0.006 0.000 0.276 631 S C 0.949 175.508 174.600 -0.069 0.000 1.192 631 S CA -0.872 57.279 58.200 -0.082 0.000 0.994 631 S CB 1.681 64.852 63.200 -0.049 0.000 1.012 631 S HN 0.549 nan 8.310 nan 0.000 0.550 632 K N 0.631 121.014 120.400 -0.029 0.000 2.152 632 K HA -0.127 4.197 4.320 0.006 0.000 0.206 632 K C 2.394 179.017 176.600 0.037 0.000 1.048 632 K CA 1.560 57.851 56.287 0.007 0.000 0.933 632 K CB -0.460 32.054 32.500 0.024 0.000 0.721 632 K HN 0.661 nan 8.250 nan 0.000 0.447 633 S N 1.179 116.895 115.700 0.026 0.000 2.357 633 S HA -0.065 4.409 4.470 0.006 0.000 0.221 633 S C 2.031 176.644 174.600 0.021 0.000 1.031 633 S CA 0.550 58.797 58.200 0.079 0.000 0.982 633 S CB -0.173 63.077 63.200 0.083 0.000 0.853 633 S HN 0.203 nan 8.310 nan 0.000 0.458 634 I N 2.077 122.537 120.570 -0.183 0.000 2.179 634 I HA -0.161 4.013 4.170 0.006 0.000 0.242 634 I C 2.657 178.658 176.117 -0.194 0.000 1.088 634 I CA 1.610 62.645 61.300 -0.442 0.000 1.357 634 I CB -0.754 37.014 38.000 -0.388 0.000 1.051 634 I HN 0.402 nan 8.210 nan 0.000 0.409 635 N N 0.729 119.333 118.700 -0.161 0.000 2.094 635 N HA -0.303 4.441 4.740 0.006 0.000 0.191 635 N C 1.960 177.380 175.510 -0.150 0.000 1.023 635 N CA 1.700 54.622 53.050 -0.214 0.000 0.857 635 N CB -0.377 37.969 38.487 -0.234 0.000 1.013 635 N HN 0.392 nan 8.380 nan 0.000 0.426 636 Y N 1.147 121.392 120.300 -0.091 0.000 2.114 636 Y HA -0.187 4.367 4.550 0.006 0.000 0.284 636 Y C 1.766 177.714 175.900 0.080 0.000 1.143 636 Y CA 2.133 60.246 58.100 0.022 0.000 1.135 636 Y CB -0.590 37.910 38.460 0.067 0.000 0.980 636 Y HN 0.122 nan 8.280 nan 0.000 0.499 637 D N 0.303 120.724 120.400 0.036 0.000 2.123 637 D HA -0.203 4.441 4.640 0.006 0.000 0.196 637 D C 2.199 178.397 176.300 -0.170 0.000 0.992 637 D CA 1.534 55.578 54.000 0.073 0.000 0.833 637 D CB -0.705 40.386 40.800 0.485 0.000 0.954 637 D HN 0.415 nan 8.370 nan 0.000 0.455 638 L N 0.791 121.735 121.223 -0.464 0.000 1.989 638 L HA -0.142 4.202 4.340 0.006 0.000 0.211 638 L C 2.192 178.632 176.870 -0.717 0.000 1.071 638 L CA 1.547 55.691 54.840 -1.161 0.000 0.749 638 L CB -0.617 40.840 42.059 -1.003 0.000 0.890 638 L HN 0.011 nan 8.230 nan 0.000 0.431 639 L N -1.201 119.763 121.223 -0.431 0.000 2.201 639 L HA -0.128 4.216 4.340 0.006 0.000 0.212 639 L C 2.404 179.283 176.870 0.016 0.000 1.105 639 L CA 0.953 55.681 54.840 -0.187 0.000 0.775 639 L CB -0.715 41.269 42.059 -0.125 0.000 0.913 639 L HN 0.260 nan 8.230 nan 0.000 0.440 640 S N -0.510 115.107 115.700 -0.138 0.000 2.356 640 S HA -0.165 4.309 4.470 0.006 0.000 0.223 640 S C 2.045 176.522 174.600 -0.205 0.000 1.032 640 S CA 1.817 59.843 58.200 -0.290 0.000 1.005 640 S CB -0.330 62.625 63.200 -0.409 0.000 0.867 640 S HN 0.421 nan 8.310 nan 0.000 0.449 641 T N 1.569 116.003 114.554 -0.200 0.000 2.665 641 T HA -0.168 4.186 4.350 0.006 0.000 0.268 641 T C 2.021 176.639 174.700 -0.136 0.000 1.035 641 T CA 1.502 63.522 62.100 -0.133 0.000 1.151 641 T CB -0.688 68.071 68.868 -0.183 0.000 0.862 641 T HN 0.452 nan 8.240 nan 0.000 0.438 642 C N 1.320 120.501 119.300 -0.197 0.000 2.425 642 C HA -0.073 4.391 4.460 0.006 0.000 0.277 642 C C 2.665 177.631 174.990 -0.040 0.000 1.280 642 C CA 0.555 59.497 59.018 -0.126 0.000 1.744 642 C CB -1.024 26.640 27.740 -0.126 0.000 1.989 642 C HN 0.623 nan 8.230 nan 0.000 0.491 643 D N 0.405 120.797 120.400 -0.014 0.000 2.117 643 D HA -0.125 4.519 4.640 0.006 0.000 0.197 643 D C 2.411 178.779 176.300 0.113 0.000 0.987 643 D CA 1.344 55.372 54.000 0.048 0.000 0.829 643 D CB -0.245 40.475 40.800 -0.133 0.000 0.961 643 D HN 0.399 nan 8.370 nan 0.000 0.460 644 R N -0.437 120.069 120.500 0.009 0.000 2.075 644 R HA -0.018 4.326 4.340 0.006 0.000 0.232 644 R C 2.613 178.936 176.300 0.039 0.000 1.126 644 R CA 0.755 56.876 56.100 0.035 0.000 0.963 644 R CB -0.295 30.003 30.300 -0.004 0.000 0.858 644 R HN 0.283 nan 8.270 nan 0.000 0.435 645 L N -0.058 121.159 121.223 -0.010 0.000 1.994 645 L HA -0.194 4.150 4.340 0.006 0.000 0.208 645 L C 2.341 179.195 176.870 -0.028 0.000 1.071 645 L CA 1.548 56.374 54.840 -0.022 0.000 0.745 645 L CB -0.780 41.221 42.059 -0.098 0.000 0.892 645 L HN 0.222 nan 8.230 nan 0.000 0.431 646 T N -1.975 112.529 114.554 -0.084 0.000 2.760 646 T HA -0.271 4.083 4.350 0.006 0.000 0.269 646 T C 1.152 175.671 174.700 -0.302 0.000 1.047 646 T CA 1.707 63.681 62.100 -0.209 0.000 1.139 646 T CB -0.379 68.294 68.868 -0.325 0.000 0.855 646 T HN 0.462 nan 8.240 nan 0.000 0.471 647 H N -0.250 118.821 119.070 0.001 0.000 2.592 647 H HA 0.477 5.036 4.556 0.006 0.000 0.279 647 H C 0.431 175.749 175.328 -0.017 0.000 1.089 647 H CA -0.374 55.670 56.048 -0.008 0.000 1.150 647 H CB -0.037 29.711 29.762 -0.023 0.000 1.575 647 H HN 0.068 nan 8.280 nan 0.000 0.547 648 L N 1.082 122.330 121.223 0.041 0.000 3.717 648 L HA -0.225 4.119 4.340 0.006 0.000 0.414 648 L C -0.510 176.372 176.870 0.020 0.000 1.228 648 L CA 0.290 55.136 54.840 0.011 0.000 0.918 648 L CB -1.086 40.960 42.059 -0.021 0.000 1.865 648 L HN 0.414 nan 8.230 nan 0.000 0.922 649 D N 0.562 120.985 120.400 0.039 0.000 2.441 649 D HA 0.159 4.803 4.640 0.006 0.000 0.221 649 D C 0.707 177.022 176.300 0.024 0.000 1.156 649 D CA -0.186 53.830 54.000 0.027 0.000 0.896 649 D CB 0.898 41.717 40.800 0.030 0.000 1.028 649 D HN 0.127 nan 8.370 nan 0.000 0.509 650 D N 1.358 121.768 120.400 0.017 0.000 2.319 650 D HA -0.078 4.566 4.640 0.006 0.000 0.230 650 D C 1.665 177.982 176.300 0.027 0.000 1.094 650 D CA 0.238 54.254 54.000 0.027 0.000 0.856 650 D CB 0.207 41.017 40.800 0.017 0.000 0.915 650 D HN 0.384 nan 8.370 nan 0.000 0.517 651 S N -0.375 115.337 115.700 0.020 0.000 2.440 651 S HA -0.146 4.328 4.470 0.006 0.000 0.238 651 S C 1.481 176.098 174.600 0.028 0.000 1.010 651 S CA 0.803 59.013 58.200 0.017 0.000 0.972 651 S CB -0.105 63.100 63.200 0.008 0.000 0.774 651 S HN 0.169 nan 8.310 nan 0.000 0.501 652 K N 0.435 120.859 120.400 0.041 0.000 2.455 652 K HA 0.325 4.649 4.320 0.006 0.000 0.206 652 K C 0.971 177.614 176.600 0.072 0.000 1.027 652 K CA 0.246 56.565 56.287 0.053 0.000 1.113 652 K CB 0.292 32.829 32.500 0.062 0.000 0.850 652 K HN 0.467 nan 8.250 nan 0.000 0.503 653 G N 2.028 110.868 108.800 0.067 0.000 2.187 653 G HA2 -0.337 3.627 3.960 0.006 0.000 0.261 653 G HA3 -0.337 3.627 3.960 0.006 0.000 0.261 653 G C 0.604 175.579 174.900 0.125 0.000 1.000 653 G CA 0.917 46.067 45.100 0.082 0.000 0.718 653 G HN 0.492 nan 8.290 nan 0.000 0.519 654 E N -1.039 119.244 120.200 0.138 0.000 2.152 654 E HA 0.052 4.406 4.350 0.006 0.000 0.192 654 E C 2.475 179.178 176.600 0.172 0.000 0.983 654 E CA 1.058 57.586 56.400 0.213 0.000 0.818 654 E CB -0.036 29.789 29.700 0.207 0.000 0.758 654 E HN 0.478 nan 8.360 nan 0.000 0.467 655 L N 0.613 121.899 121.223 0.105 0.000 2.072 655 L HA -0.115 4.229 4.340 0.006 0.000 0.205 655 L C 2.205 179.126 176.870 0.085 0.000 1.079 655 L CA 1.693 56.585 54.840 0.087 0.000 0.752 655 L CB -0.475 41.609 42.059 0.042 0.000 0.906 655 L HN 0.019 nan 8.230 nan 0.000 0.436 656 T N -1.468 113.135 114.554 0.082 0.000 2.684 656 T HA -0.217 4.137 4.350 0.006 0.000 0.267 656 T C 2.083 176.860 174.700 0.129 0.000 1.036 656 T CA 1.687 63.835 62.100 0.081 0.000 1.148 656 T CB -0.369 68.541 68.868 0.071 0.000 0.863 656 T HN 0.448 nan 8.240 nan 0.000 0.436 657 S N 0.015 115.833 115.700 0.196 0.000 2.400 657 S HA -0.098 4.376 4.470 0.006 0.000 0.232 657 S C 1.661 176.503 174.600 0.403 0.000 1.025 657 S CA 1.012 59.393 58.200 0.301 0.000 0.993 657 S CB -0.388 63.050 63.200 0.397 0.000 0.808 657 S HN 0.479 nan 8.310 nan 0.000 0.478 658 F N 1.331 121.302 119.950 0.035 0.000 2.274 658 F HA 0.403 4.934 4.527 0.006 0.000 0.288 658 F C 1.418 177.159 175.800 -0.098 0.000 1.069 658 F CA 0.755 58.607 58.000 -0.246 0.000 1.343 658 F CB -0.248 38.263 39.000 -0.814 0.000 1.089 658 F HN 0.137 nan 8.300 nan 0.000 0.517 659 L N 0.264 121.372 121.223 -0.193 0.000 2.607 659 L HA 0.338 4.682 4.340 0.006 0.000 0.228 659 L C 0.891 177.718 176.870 -0.073 0.000 1.123 659 L CA 0.182 54.867 54.840 -0.258 0.000 0.890 659 L CB -1.079 40.867 42.059 -0.189 0.000 1.103 659 L HN 0.290 nan 8.230 nan 0.000 0.468 660 G N 0.071 108.873 108.800 0.003 0.000 2.881 660 G HA2 -0.234 3.729 3.960 0.006 0.000 0.681 660 G HA3 -0.234 3.729 3.960 0.006 0.000 0.681 660 G C 0.843 175.771 174.900 0.047 0.000 1.567 660 G CA -0.176 44.951 45.100 0.046 0.000 1.013 660 G HN 0.245 nan 8.290 nan 0.000 0.580 661 A N 0.059 122.914 122.820 0.059 0.000 1.908 661 A HA -0.072 4.252 4.320 0.006 0.000 0.218 661 A C 2.194 179.815 177.584 0.061 0.000 1.181 661 A CA 2.461 54.531 52.037 0.054 0.000 0.627 661 A CB -0.435 18.599 19.000 0.056 0.000 0.818 661 A HN 1.038 nan 8.150 nan 0.000 0.445 662 E N -0.450 119.806 120.200 0.092 0.000 2.047 662 E HA -0.153 4.201 4.350 0.006 0.000 0.191 662 E C 1.929 178.611 176.600 0.137 0.000 0.987 662 E CA 1.273 57.757 56.400 0.139 0.000 0.799 662 E CB -0.175 29.645 29.700 0.199 0.000 0.752 662 E HN 0.676 nan 8.360 nan 0.000 0.449 663 I N 0.856 121.502 120.570 0.126 0.000 2.286 663 I HA -0.207 3.967 4.170 0.006 0.000 0.245 663 I C 2.589 178.677 176.117 -0.049 0.000 1.104 663 I CA 0.840 62.188 61.300 0.081 0.000 1.397 663 I CB -0.298 37.775 38.000 0.121 0.000 1.072 663 I HN 0.137 nan 8.210 nan 0.000 0.417 664 A N 0.690 123.486 122.820 -0.041 0.000 1.859 664 A HA -0.249 4.075 4.320 0.006 0.000 0.217 664 A C 2.237 179.771 177.584 -0.083 0.000 1.198 664 A CA 1.812 53.808 52.037 -0.068 0.000 0.629 664 A CB -0.609 18.380 19.000 -0.019 0.000 0.830 664 A HN 0.334 nan 8.150 nan 0.000 0.446 665 E N -1.249 118.926 120.200 -0.042 0.000 2.118 665 E HA -0.220 4.134 4.350 0.006 0.000 0.195 665 E C 1.792 178.318 176.600 -0.124 0.000 0.992 665 E CA 1.633 57.998 56.400 -0.057 0.000 0.804 665 E CB -0.585 29.109 29.700 -0.009 0.000 0.741 665 E HN 0.832 nan 8.360 nan 0.000 0.458 666 Y N 1.418 121.566 120.300 -0.254 0.000 2.163 666 Y HA -0.227 4.327 4.550 0.006 0.000 0.288 666 Y C 2.312 177.993 175.900 -0.364 0.000 1.136 666 Y CA 1.966 59.827 58.100 -0.398 0.000 1.147 666 Y CB -0.220 37.766 38.460 -0.790 0.000 0.987 666 Y HN -0.040 nan 8.280 nan 0.000 0.509 667 V N -1.360 118.276 119.914 -0.463 0.000 2.548 667 V HA -0.149 3.975 4.120 0.006 0.000 0.249 667 V C 2.042 177.922 176.094 -0.357 0.000 1.055 667 V CA 1.886 63.877 62.300 -0.515 0.000 1.065 667 V CB -0.741 30.737 31.823 -0.575 0.000 0.681 667 V HN 0.297 nan 8.190 nan 0.000 0.462 668 K N 0.638 120.881 120.400 -0.261 0.000 2.103 668 K HA -0.079 4.245 4.320 0.006 0.000 0.207 668 K C 1.972 178.455 176.600 -0.196 0.000 1.048 668 K CA 1.707 57.887 56.287 -0.178 0.000 0.930 668 K CB -0.164 32.264 32.500 -0.120 0.000 0.716 668 K HN 0.504 nan 8.250 nan 0.000 0.444 669 K N 0.161 120.399 120.400 -0.270 0.000 2.358 669 K HA 0.117 4.441 4.320 0.006 0.000 0.197 669 K C -0.146 176.274 176.600 -0.300 0.000 1.025 669 K CA 0.147 56.290 56.287 -0.239 0.000 1.104 669 K CB 0.468 32.857 32.500 -0.186 0.000 0.855 669 K HN 0.155 nan 8.250 nan 0.000 0.531 670 N N 1.578 120.016 118.700 -0.436 0.000 2.454 670 N HA 0.181 4.925 4.740 0.006 0.000 0.291 670 N C -1.164 174.165 175.510 -0.303 0.000 1.079 670 N CA -0.444 52.352 53.050 -0.422 0.000 0.893 670 N CB 2.182 40.234 38.487 -0.726 0.000 1.512 670 N HN -0.111 nan 8.380 nan 0.000 0.497 671 K N 1.682 121.992 120.400 -0.149 0.000 2.098 671 K HA 0.474 4.798 4.320 0.006 0.000 0.258 671 K C -2.225 174.369 176.600 -0.010 0.000 0.973 671 K CA -1.525 54.723 56.287 -0.065 0.000 0.898 671 K CB 1.273 33.749 32.500 -0.040 0.000 1.057 671 K HN 0.307 nan 8.250 nan 0.000 0.447 672 P HA 0.113 nan 4.420 nan 0.000 0.271 672 P C -0.764 176.575 177.300 0.064 0.000 1.218 672 P CA -0.151 63.003 63.100 0.089 0.000 0.780 672 P CB 1.166 32.941 31.700 0.125 0.000 0.901 673 S N 0.000 115.743 115.700 0.072 0.000 2.498 673 S HA 0.000 4.474 4.470 0.006 0.000 0.327 673 S CA 0.000 58.239 58.200 0.065 0.000 1.107 673 S CB 0.000 63.222 63.200 0.037 0.000 0.593 673 S HN 0.000 nan 8.310 nan 0.000 0.517