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 3ig5_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLALGTPLQ WFESRTYNEH IRDEGIEQLL YIFQAAGKRD NDPLFWGDEL DATA SEQUENCE EYMVVDFDDK ERNSMLDVXH 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 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.981 174.900 0.136 0.000 0.946 2 G CA 0.000 45.174 45.100 0.124 0.000 0.502 3 L N 0.345 121.619 121.223 0.085 0.000 2.399 3 L HA 0.455 4.799 4.340 0.005 0.000 0.266 3 L C 0.164 177.062 176.870 0.047 0.000 1.114 3 L CA -0.890 53.995 54.840 0.075 0.000 0.804 3 L CB 1.308 43.405 42.059 0.064 0.000 1.146 3 L HN 0.423 nan 8.230 nan 0.000 0.451 4 L N 2.410 123.620 121.223 -0.022 0.000 2.416 4 L HA 0.236 4.580 4.340 0.005 0.000 0.272 4 L C 0.493 177.342 176.870 -0.034 0.000 1.161 4 L CA 0.427 55.166 54.840 -0.168 0.000 0.845 4 L CB 1.054 42.752 42.059 -0.602 0.000 1.119 4 L HN 0.678 nan 8.230 nan 0.000 0.464 5 A N 4.596 127.453 122.820 0.061 0.000 2.531 5 A HA 0.294 4.617 4.320 0.005 0.000 0.236 5 A C -0.171 177.631 177.584 0.363 0.000 1.062 5 A CA -0.248 51.900 52.037 0.185 0.000 0.760 5 A CB -0.151 18.949 19.000 0.166 0.000 0.995 5 A HN 0.585 nan 8.150 nan 0.000 0.501 6 L N 1.551 122.894 121.223 0.201 0.000 2.418 6 L HA 0.688 5.032 4.340 0.005 0.000 0.265 6 L C 0.952 177.716 176.870 -0.176 0.000 1.143 6 L CA 1.685 56.545 54.840 0.034 0.000 0.809 6 L CB 1.278 43.325 42.059 -0.021 0.000 1.124 6 L HN 1.120 nan 8.230 nan 0.000 0.456 7 G N 0.006 108.466 108.800 -0.566 0.000 2.320 7 G HA2 0.336 4.299 3.960 0.005 0.000 0.296 7 G HA3 0.336 4.299 3.960 0.005 0.000 0.296 7 G C -1.522 172.859 174.900 -0.865 0.000 1.306 7 G CA -0.681 43.942 45.100 -0.795 0.000 0.836 7 G HN 0.348 nan 8.290 nan 0.000 0.517 8 T N 3.357 117.565 114.554 -0.578 0.000 2.853 8 T HA 0.584 4.937 4.350 0.005 0.000 0.317 8 T C -2.457 172.140 174.700 -0.171 0.000 1.059 8 T CA -0.870 61.046 62.100 -0.307 0.000 0.954 8 T CB 1.618 70.403 68.868 -0.138 0.000 0.994 8 T HN 0.436 nan 8.240 nan 0.000 0.479 9 P HA 0.257 nan 4.420 nan 0.000 0.275 9 P C -0.480 176.900 177.300 0.134 0.000 1.228 9 P CA -0.531 62.681 63.100 0.188 0.000 0.786 9 P CB 1.019 32.843 31.700 0.206 0.000 0.927 10 L N 3.002 124.329 121.223 0.173 0.000 2.305 10 L HA 0.216 4.559 4.340 0.005 0.000 0.281 10 L C 1.144 178.104 176.870 0.149 0.000 1.085 10 L CA -0.673 54.252 54.840 0.142 0.000 0.813 10 L CB 0.609 42.758 42.059 0.150 0.000 1.157 10 L HN 0.318 nan 8.230 nan 0.000 0.436 11 Q N 1.771 121.651 119.800 0.133 0.000 2.443 11 Q HA -0.083 4.260 4.340 0.005 0.000 0.232 11 Q C 0.760 176.849 176.000 0.149 0.000 1.026 11 Q CA 0.024 55.912 55.803 0.142 0.000 0.924 11 Q CB 0.901 29.716 28.738 0.129 0.000 1.256 11 Q HN 0.717 nan 8.270 nan 0.000 0.519 12 W N 1.686 122.941 121.300 -0.075 0.000 2.304 12 W HA -0.270 4.396 4.660 0.010 0.000 0.315 12 W C 0.904 177.393 176.519 -0.050 0.000 1.233 12 W CA 1.371 58.635 57.345 -0.135 0.000 1.261 12 W CB -0.145 29.125 29.460 -0.317 0.000 1.150 12 W HN 0.587 nan 8.180 nan 0.000 0.494 13 F N 1.453 121.391 119.950 -0.020 0.000 2.269 13 F HA -0.162 4.366 4.527 0.002 0.000 0.301 13 F C 2.190 177.892 175.800 -0.163 0.000 1.082 13 F CA 1.658 59.574 58.000 -0.141 0.000 1.360 13 F CB -1.151 37.864 39.000 0.026 0.000 1.041 13 F HN -0.120 nan 8.300 nan 0.000 0.512 14 E N -0.632 119.624 120.200 0.094 0.000 2.230 14 E HA -0.058 4.295 4.350 0.005 0.000 0.192 14 E C 2.273 178.904 176.600 0.052 0.000 0.987 14 E CA 1.112 57.556 56.400 0.074 0.000 0.841 14 E CB -0.356 29.418 29.700 0.123 0.000 0.783 14 E HN 0.329 nan 8.360 nan 0.000 0.481 15 S N 0.245 115.926 115.700 -0.033 0.000 2.483 15 S HA -0.018 4.456 4.470 0.005 0.000 0.221 15 S C 1.901 176.408 174.600 -0.156 0.000 1.030 15 S CA -0.002 58.225 58.200 0.044 0.000 0.925 15 S CB -0.155 63.099 63.200 0.090 0.000 0.795 15 S HN 0.256 nan 8.310 nan 0.000 0.511 16 R N 0.879 121.019 120.500 -0.600 0.000 2.159 16 R HA -0.061 4.283 4.340 0.005 0.000 0.237 16 R C 2.086 178.172 176.300 -0.356 0.000 1.131 16 R CA 1.704 57.348 56.100 -0.760 0.000 0.982 16 R CB -1.548 28.014 30.300 -1.230 0.000 0.868 16 R HN 0.367 nan 8.270 nan 0.000 0.453 17 T N 0.119 114.466 114.554 -0.346 0.000 2.929 17 T HA -0.107 4.246 4.350 0.005 0.000 0.271 17 T C 0.428 174.880 174.700 -0.414 0.000 1.085 17 T CA 0.994 62.856 62.100 -0.397 0.000 1.125 17 T CB -0.175 68.391 68.868 -0.503 0.000 0.874 17 T HN 0.488 nan 8.240 nan 0.000 0.494 18 Y N 0.931 121.200 120.300 -0.051 0.000 2.468 18 Y HA 0.359 4.908 4.550 -0.001 0.000 0.268 18 Y C 1.990 177.918 175.900 0.045 0.000 1.177 18 Y CA -0.664 57.452 58.100 0.028 0.000 1.265 18 Y CB -0.316 38.183 38.460 0.064 0.000 1.103 18 Y HN 0.128 nan 8.280 nan 0.000 0.522 19 N N 0.978 119.732 118.700 0.091 0.000 2.018 19 N HA -0.226 4.518 4.740 0.005 0.000 0.196 19 N C 1.876 177.440 175.510 0.090 0.000 1.043 19 N CA 1.748 54.847 53.050 0.081 0.000 0.856 19 N CB -0.302 38.219 38.487 0.056 0.000 1.042 19 N HN 0.349 nan 8.380 nan 0.000 0.423 20 E N -0.134 120.118 120.200 0.086 0.000 2.110 20 E HA -0.183 4.170 4.350 0.005 0.000 0.193 20 E C 1.895 178.553 176.600 0.097 0.000 0.988 20 E CA 1.072 57.526 56.400 0.089 0.000 0.804 20 E CB -0.243 29.500 29.700 0.072 0.000 0.745 20 E HN 0.514 nan 8.360 nan 0.000 0.458 21 H N -0.117 118.978 119.070 0.042 0.000 2.321 21 H HA -0.055 4.507 4.556 0.009 0.000 0.300 21 H C 1.872 177.153 175.328 -0.078 0.000 1.087 21 H CA 2.265 58.326 56.048 0.022 0.000 1.319 21 H CB -0.276 29.549 29.762 0.104 0.000 1.379 21 H HN 0.230 nan 8.280 nan 0.000 0.501 22 I N -0.011 120.432 120.570 -0.212 0.000 2.315 22 I HA -0.223 3.950 4.170 0.005 0.000 0.248 22 I C 2.664 178.668 176.117 -0.189 0.000 1.117 22 I CA 1.118 62.169 61.300 -0.416 0.000 1.404 22 I CB -0.281 37.645 38.000 -0.122 0.000 1.071 22 I HN 0.268 nan 8.210 nan 0.000 0.419 23 R N 0.633 121.137 120.500 0.008 0.000 2.073 23 R HA -0.173 4.170 4.340 0.005 0.000 0.234 23 R C 1.970 178.378 176.300 0.180 0.000 1.134 23 R CA 1.747 57.995 56.100 0.247 0.000 0.952 23 R CB -0.442 30.034 30.300 0.294 0.000 0.850 23 R HN 0.323 nan 8.270 nan 0.000 0.433 24 D N 0.584 121.000 120.400 0.027 0.000 2.103 24 D HA -0.176 4.468 4.640 0.005 0.000 0.190 24 D C 1.911 178.182 176.300 -0.047 0.000 0.997 24 D CA 1.299 55.288 54.000 -0.020 0.000 0.833 24 D CB -0.194 40.591 40.800 -0.024 0.000 0.961 24 D HN 0.191 nan 8.370 nan 0.000 0.447 25 E N 0.014 120.119 120.200 -0.158 0.000 2.150 25 E HA -0.071 4.282 4.350 0.005 0.000 0.193 25 E C 2.212 178.848 176.600 0.060 0.000 0.985 25 E CA 0.928 57.268 56.400 -0.099 0.000 0.814 25 E CB -0.457 29.069 29.700 -0.290 0.000 0.752 25 E HN 0.355 nan 8.360 nan 0.000 0.466 26 G N 1.382 110.249 108.800 0.111 0.000 2.422 26 G HA2 -0.166 3.797 3.960 0.005 0.000 0.218 26 G HA3 -0.166 3.797 3.960 0.005 0.000 0.218 26 G C 1.585 176.617 174.900 0.221 0.000 1.140 26 G CA 0.110 45.389 45.100 0.298 0.000 0.775 26 G HN 0.110 nan 8.290 nan 0.000 0.545 27 I N 1.316 121.930 120.570 0.073 0.000 2.226 27 I HA -0.064 4.109 4.170 0.005 0.000 0.245 27 I C 2.597 178.651 176.117 -0.104 0.000 1.100 27 I CA 0.891 62.113 61.300 -0.129 0.000 1.374 27 I CB -0.794 37.060 38.000 -0.243 0.000 1.057 27 I HN 0.179 nan 8.210 nan 0.000 0.413 28 E N 0.605 120.783 120.200 -0.037 0.000 2.085 28 E HA -0.238 4.115 4.350 0.005 0.000 0.194 28 E C 2.119 178.769 176.600 0.082 0.000 0.994 28 E CA 1.119 57.507 56.400 -0.020 0.000 0.801 28 E CB -0.412 29.325 29.700 0.061 0.000 0.743 28 E HN 0.594 nan 8.360 nan 0.000 0.453 29 Q N 0.158 120.049 119.800 0.152 0.000 2.096 29 Q HA -0.153 4.190 4.340 0.005 0.000 0.204 29 Q C 2.275 178.299 176.000 0.040 0.000 0.982 29 Q CA 0.982 56.896 55.803 0.184 0.000 0.850 29 Q CB -0.228 28.614 28.738 0.174 0.000 0.901 29 Q HN 0.122 nan 8.270 nan 0.000 0.422 30 L N 0.714 121.867 121.223 -0.117 0.000 2.042 30 L HA -0.188 4.155 4.340 0.005 0.000 0.210 30 L C 1.909 178.744 176.870 -0.058 0.000 1.076 30 L CA 1.654 56.305 54.840 -0.315 0.000 0.749 30 L CB -0.539 41.182 42.059 -0.563 0.000 0.893 30 L HN 0.221 nan 8.230 nan 0.000 0.432 31 L N -2.041 119.124 121.223 -0.096 0.000 2.042 31 L HA -0.270 4.073 4.340 0.005 0.000 0.210 31 L C 2.481 179.314 176.870 -0.062 0.000 1.076 31 L CA 1.395 56.173 54.840 -0.104 0.000 0.749 31 L CB -0.830 41.072 42.059 -0.262 0.000 0.893 31 L HN 0.241 nan 8.230 nan 0.000 0.432 32 Y N -0.191 120.119 120.300 0.016 0.000 2.274 32 Y HA -0.216 4.337 4.550 0.005 0.000 0.290 32 Y C 2.417 178.325 175.900 0.013 0.000 1.145 32 Y CA 1.145 59.255 58.100 0.016 0.000 1.203 32 Y CB -0.468 37.990 38.460 -0.003 0.000 0.984 32 Y HN 0.083 nan 8.280 nan 0.000 0.533 33 I N -1.450 119.182 120.570 0.104 0.000 2.142 33 I HA -0.343 3.830 4.170 0.005 0.000 0.240 33 I C 1.950 178.083 176.117 0.027 0.000 1.078 33 I CA 1.502 62.779 61.300 -0.038 0.000 1.343 33 I CB -0.522 37.338 38.000 -0.234 0.000 1.046 33 I HN 0.082 nan 8.210 nan 0.000 0.405 34 F N 0.835 120.847 119.950 0.103 0.000 2.095 34 F HA -0.306 4.223 4.527 0.005 0.000 0.298 34 F C 2.809 178.687 175.800 0.129 0.000 1.104 34 F CA 2.082 60.195 58.000 0.188 0.000 1.232 34 F CB -0.625 38.415 39.000 0.066 0.000 0.987 34 F HN 0.117 nan 8.300 nan 0.000 0.475 35 Q N 0.226 120.173 119.800 0.245 0.000 2.061 35 Q HA -0.224 4.119 4.340 0.005 0.000 0.204 35 Q C 2.240 178.330 176.000 0.149 0.000 0.984 35 Q CA 1.955 57.852 55.803 0.157 0.000 0.846 35 Q CB -0.309 28.493 28.738 0.107 0.000 0.902 35 Q HN 0.375 nan 8.270 nan 0.000 0.421 36 A N -0.111 122.793 122.820 0.140 0.000 1.929 36 A HA 0.131 4.454 4.320 0.005 0.000 0.216 36 A C 1.958 179.603 177.584 0.101 0.000 1.176 36 A CA 1.438 53.535 52.037 0.100 0.000 0.628 36 A CB -0.367 18.672 19.000 0.064 0.000 0.816 36 A HN 0.524 nan 8.150 nan 0.000 0.444 37 A N -1.510 121.390 122.820 0.133 0.000 2.469 37 A HA 0.470 4.793 4.320 0.005 0.000 0.245 37 A C 1.981 179.841 177.584 0.461 0.000 1.221 37 A CA 0.995 53.138 52.037 0.175 0.000 0.946 37 A CB -0.607 18.355 19.000 -0.062 0.000 1.049 37 A HN 0.634 nan 8.150 nan 0.000 0.529 38 G N 0.927 109.967 108.800 0.401 0.000 2.475 38 G HA2 -0.235 3.728 3.960 0.005 0.000 0.220 38 G HA3 -0.235 3.728 3.960 0.005 0.000 0.220 38 G C 1.281 176.277 174.900 0.160 0.000 1.125 38 G CA 1.125 46.397 45.100 0.287 0.000 0.755 38 G HN 0.544 nan 8.290 nan 0.000 0.565 39 K N 0.149 120.651 120.400 0.170 0.000 2.397 39 K HA 0.193 4.517 4.320 0.005 0.000 0.202 39 K C 0.582 177.258 176.600 0.127 0.000 1.022 39 K CA -0.457 55.896 56.287 0.110 0.000 1.141 39 K CB 0.527 33.075 32.500 0.080 0.000 0.857 39 K HN 0.164 nan 8.250 nan 0.000 0.514 40 R N 1.603 122.224 120.500 0.202 0.000 2.697 40 R HA -0.017 4.326 4.340 0.005 0.000 0.265 40 R C -0.208 176.181 176.300 0.147 0.000 1.009 40 R CA 0.684 56.894 56.100 0.184 0.000 1.099 40 R CB 0.186 30.639 30.300 0.254 0.000 0.965 40 R HN 0.043 nan 8.270 nan 0.000 0.428 41 D N -0.194 120.272 120.400 0.110 0.000 2.609 41 D HA 0.164 4.807 4.640 0.005 0.000 0.239 41 D C -0.791 175.552 176.300 0.072 0.000 1.229 41 D CA -0.682 53.367 54.000 0.083 0.000 0.808 41 D CB 0.977 41.808 40.800 0.053 0.000 1.448 41 D HN 0.569 nan 8.370 nan 0.000 0.433 42 N N 0.312 119.046 118.700 0.056 0.000 2.741 42 N HA -0.169 4.574 4.740 0.005 0.000 0.251 42 N C -1.119 174.420 175.510 0.049 0.000 1.112 42 N CA 0.654 53.729 53.050 0.042 0.000 0.750 42 N CB -0.615 37.891 38.487 0.031 0.000 1.119 42 N HN 0.358 nan 8.380 nan 0.000 0.561 43 D N 0.777 121.223 120.400 0.077 0.000 2.425 43 D HA 0.140 4.784 4.640 0.005 0.000 0.247 43 D C -1.920 174.403 176.300 0.039 0.000 1.147 43 D CA -0.729 53.324 54.000 0.089 0.000 0.879 43 D CB 0.561 41.447 40.800 0.142 0.000 1.179 43 D HN 0.148 nan 8.370 nan 0.000 0.456 44 P HA 0.090 nan 4.420 nan 0.000 0.274 44 P C -0.061 177.153 177.300 -0.143 0.000 1.246 44 P CA -0.743 62.243 63.100 -0.191 0.000 0.795 44 P CB 0.578 31.970 31.700 -0.514 0.000 1.006 45 L N 2.110 123.292 121.223 -0.069 0.000 2.423 45 L HA 0.317 4.660 4.340 0.005 0.000 0.249 45 L C -1.066 175.954 176.870 0.251 0.000 1.276 45 L CA -0.216 54.715 54.840 0.151 0.000 1.199 45 L CB -2.124 40.066 42.059 0.218 0.000 1.407 45 L HN 0.057 nan 8.230 nan 0.000 0.410 46 F N 3.673 123.810 119.950 0.312 0.000 2.443 46 F HA 0.458 4.988 4.527 0.006 0.000 0.353 46 F C 0.397 176.421 175.800 0.373 0.000 1.101 46 F CA -0.124 58.039 58.000 0.272 0.000 1.226 46 F CB 0.444 39.514 39.000 0.116 0.000 1.140 46 F HN 0.446 nan 8.300 nan 0.000 0.557 47 W N 1.270 122.733 121.300 0.273 0.000 3.025 47 W HA 0.793 5.457 4.660 0.005 0.000 0.343 47 W C -1.077 175.398 176.519 -0.074 0.000 1.246 47 W CA -1.774 55.593 57.345 0.037 0.000 1.178 47 W CB 1.399 30.890 29.460 0.052 0.000 1.463 47 W HN 0.809 nan 8.180 nan 0.000 0.578 48 G N 1.176 109.886 108.800 -0.149 0.000 2.667 48 G HA2 0.375 4.338 3.960 0.005 0.000 0.294 48 G HA3 0.375 4.338 3.960 0.005 0.000 0.294 48 G C -1.689 173.155 174.900 -0.093 0.000 1.467 48 G CA -0.736 44.099 45.100 -0.441 0.000 0.852 48 G HN 0.752 nan 8.290 nan 0.000 0.521 49 D N -0.843 119.553 120.400 -0.008 0.000 2.385 49 D HA 0.607 5.250 4.640 0.005 0.000 0.254 49 D C -0.748 175.574 176.300 0.036 0.000 1.053 49 D CA -0.548 53.519 54.000 0.112 0.000 0.992 49 D CB 3.064 43.981 40.800 0.194 0.000 1.145 49 D HN 0.392 nan 8.370 nan 0.000 0.523 50 E N 0.426 120.672 120.200 0.077 0.000 2.281 50 E HA 0.390 4.743 4.350 0.005 0.000 0.266 50 E C -1.352 175.291 176.600 0.072 0.000 0.893 50 E CA -0.542 55.895 56.400 0.062 0.000 0.798 50 E CB 1.488 31.227 29.700 0.065 0.000 1.245 50 E HN 0.387 nan 8.360 nan 0.000 0.410 51 L N 3.000 124.252 121.223 0.050 0.000 2.334 51 L HA 0.550 4.894 4.340 0.005 0.000 0.272 51 L C -0.319 176.541 176.870 -0.016 0.000 1.020 51 L CA -0.738 54.077 54.840 -0.042 0.000 0.812 51 L CB 1.900 43.853 42.059 -0.176 0.000 1.264 51 L HN 0.557 nan 8.230 nan 0.000 0.439 52 E N 1.067 121.200 120.200 -0.112 0.000 2.222 52 E HA 0.457 4.810 4.350 0.005 0.000 0.267 52 E C -1.785 174.722 176.600 -0.156 0.000 0.884 52 E CA -0.573 55.831 56.400 0.007 0.000 0.764 52 E CB 2.244 31.985 29.700 0.067 0.000 1.169 52 E HN 0.286 nan 8.360 nan 0.000 0.413 53 Y N 1.163 121.524 120.300 0.102 0.000 2.487 53 Y HA 0.483 5.036 4.550 0.005 0.000 0.337 53 Y C 0.113 176.100 175.900 0.144 0.000 1.076 53 Y CA -1.081 57.092 58.100 0.121 0.000 1.115 53 Y CB 1.521 40.059 38.460 0.130 0.000 1.235 53 Y HN 0.230 nan 8.280 nan 0.000 0.468 54 M N 2.702 122.494 119.600 0.320 0.000 2.227 54 M HA 0.405 4.888 4.480 0.005 0.000 0.335 54 M C -1.186 175.266 176.300 0.252 0.000 1.053 54 M CA -0.980 54.517 55.300 0.328 0.000 0.973 54 M CB 1.706 34.493 32.600 0.313 0.000 1.623 54 M HN 0.279 nan 8.290 nan 0.000 0.434 55 V N 4.595 124.638 119.914 0.215 0.000 2.439 55 V HA 0.194 4.317 4.120 0.005 0.000 0.271 55 V C -0.014 176.107 176.094 0.045 0.000 1.040 55 V CA -0.427 61.954 62.300 0.135 0.000 1.002 55 V CB 0.632 32.524 31.823 0.116 0.000 1.000 55 V HN 0.598 nan 8.190 nan 0.000 0.477 56 V N 4.131 124.068 119.914 0.040 0.000 2.459 56 V HA 0.378 4.501 4.120 0.005 0.000 0.295 56 V C -0.181 175.857 176.094 -0.093 0.000 1.029 56 V CA -0.648 61.595 62.300 -0.095 0.000 0.874 56 V CB 2.032 33.776 31.823 -0.132 0.000 0.985 56 V HN 0.883 nan 8.190 nan 0.000 0.438 57 D N 3.792 124.101 120.400 -0.151 0.000 2.412 57 D HA 0.297 4.940 4.640 0.005 0.000 0.224 57 D C -0.723 175.527 176.300 -0.083 0.000 1.093 57 D CA -0.357 53.618 54.000 -0.043 0.000 0.850 57 D CB 0.486 41.268 40.800 -0.030 0.000 1.046 57 D HN 0.249 nan 8.370 nan 0.000 0.507 58 F N 2.413 122.426 119.950 0.106 0.000 2.444 58 F HA 0.137 4.668 4.527 0.006 0.000 0.360 58 F C 1.118 177.015 175.800 0.162 0.000 1.106 58 F CA -0.474 57.634 58.000 0.181 0.000 1.170 58 F CB 0.792 39.894 39.000 0.168 0.000 1.113 58 F HN 0.211 nan 8.300 nan 0.000 0.521 59 D N 4.087 124.647 120.400 0.267 0.000 2.500 59 D HA 0.058 4.701 4.640 0.005 0.000 0.219 59 D C 0.642 177.001 176.300 0.098 0.000 1.137 59 D CA -0.062 54.025 54.000 0.145 0.000 0.946 59 D CB 0.252 41.087 40.800 0.058 0.000 1.022 59 D HN 0.472 nan 8.370 nan 0.000 0.518 60 D N 2.287 122.786 120.400 0.165 0.000 2.144 60 D HA -0.179 4.464 4.640 0.005 0.000 0.200 60 D C 1.722 177.985 176.300 -0.062 0.000 0.978 60 D CA 0.818 54.884 54.000 0.110 0.000 0.833 60 D CB 0.345 41.263 40.800 0.196 0.000 0.961 60 D HN 0.398 nan 8.370 nan 0.000 0.470 61 K N 1.357 121.744 120.400 -0.022 0.000 2.057 61 K HA -0.136 4.188 4.320 0.005 0.000 0.207 61 K C 1.460 178.007 176.600 -0.089 0.000 1.049 61 K CA 1.243 57.506 56.287 -0.040 0.000 0.931 61 K CB 0.087 32.581 32.500 -0.010 0.000 0.714 61 K HN -0.115 nan 8.250 nan 0.000 0.440 62 E N 0.728 120.863 120.200 -0.108 0.000 2.479 62 E HA 0.059 4.412 4.350 0.005 0.000 0.193 62 E C -0.384 176.076 176.600 -0.232 0.000 1.049 62 E CA 0.003 56.331 56.400 -0.120 0.000 0.870 62 E CB 0.146 29.807 29.700 -0.065 0.000 0.944 62 E HN 0.278 nan 8.360 nan 0.000 0.492 63 R N 1.242 121.452 120.500 -0.484 0.000 3.251 63 R HA -0.199 4.144 4.340 0.005 0.000 0.249 63 R C -0.286 175.682 176.300 -0.554 0.000 0.949 63 R CA 0.417 55.889 56.100 -1.046 0.000 0.645 63 R CB -1.773 28.173 30.300 -0.590 0.000 1.065 63 R HN 0.040 nan 8.270 nan 0.000 0.452 64 N N 0.175 118.726 118.700 -0.248 0.000 2.352 64 N HA 0.273 5.016 4.740 0.005 0.000 0.291 64 N C -1.289 174.338 175.510 0.195 0.000 1.040 64 N CA -0.575 52.504 53.050 0.050 0.000 0.864 64 N CB 1.656 40.152 38.487 0.015 0.000 1.440 64 N HN 0.187 nan 8.380 nan 0.000 0.483 65 S N 2.519 118.338 115.700 0.197 0.000 2.456 65 S HA 0.676 5.149 4.470 0.005 0.000 0.316 65 S C -0.171 174.484 174.600 0.091 0.000 1.089 65 S CA -0.845 57.334 58.200 -0.034 0.000 1.101 65 S CB 0.762 63.717 63.200 -0.409 0.000 0.995 65 S HN 0.523 nan 8.310 nan 0.000 0.468 66 M N 2.499 122.091 119.600 -0.013 0.000 2.705 66 M HA 0.489 4.972 4.480 0.005 0.000 0.311 66 M C -0.621 175.460 176.300 -0.364 0.000 1.214 66 M CA -0.836 54.425 55.300 -0.065 0.000 0.920 66 M CB 1.372 33.894 32.600 -0.131 0.000 1.687 66 M HN 0.516 nan 8.290 nan 0.000 0.481 67 L N 1.395 122.158 121.223 -0.767 0.000 2.410 67 L HA 0.115 4.458 4.340 0.005 0.000 0.273 67 L C -0.105 176.513 176.870 -0.419 0.000 1.152 67 L CA -0.157 54.204 54.840 -0.798 0.000 0.855 67 L CB 0.175 41.513 42.059 -1.203 0.000 1.129 67 L HN 0.560 nan 8.230 nan 0.000 0.463 68 D N 3.550 123.817 120.400 -0.221 0.000 2.347 68 D HA 0.346 4.989 4.640 0.005 0.000 0.235 68 D C -0.368 175.894 176.300 -0.064 0.000 1.149 68 D CA -0.284 53.652 54.000 -0.107 0.000 0.850 68 D CB 1.106 41.908 40.800 0.002 0.000 1.061 68 D HN 0.202 nan 8.370 nan 0.000 0.487 72 D N 1.312 121.682 120.400 -0.051 0.000 2.348 72 D HA -0.153 4.490 4.640 0.005 0.000 0.216 72 D C 1.717 177.996 176.300 -0.035 0.000 0.970 72 D CA 0.586 54.566 54.000 -0.033 0.000 0.889 72 D CB 0.152 40.918 40.800 -0.055 0.000 0.912 72 D HN 0.630 nan 8.370 nan 0.000 0.524 73 K N 0.940 121.294 120.400 -0.077 0.000 2.360 73 K HA -0.111 4.212 4.320 0.005 0.000 0.201 73 K C 2.250 178.844 176.600 -0.011 0.000 1.046 73 K CA 0.568 56.812 56.287 -0.070 0.000 0.940 73 K CB -0.496 31.916 32.500 -0.146 0.000 0.748 73 K HN 0.189 nan 8.250 nan 0.000 0.465 74 I N 1.426 122.025 120.570 0.048 0.000 2.236 74 I HA -0.310 3.863 4.170 0.005 0.000 0.249 74 I C 1.926 178.017 176.117 -0.043 0.000 1.102 74 I CA 1.397 62.752 61.300 0.093 0.000 1.365 74 I CB 0.037 38.103 38.000 0.109 0.000 1.051 74 I HN 0.257 nan 8.210 nan 0.000 0.420 75 L N -0.369 120.838 121.223 -0.027 0.000 2.156 75 L HA -0.153 4.190 4.340 0.005 0.000 0.208 75 L C 2.401 179.266 176.870 -0.007 0.000 1.095 75 L CA 1.339 56.166 54.840 -0.021 0.000 0.770 75 L CB -0.737 41.339 42.059 0.027 0.000 0.914 75 L HN 0.204 nan 8.230 nan 0.000 0.439 76 T N -0.810 113.745 114.554 0.001 0.000 2.809 76 T HA -0.120 4.233 4.350 0.005 0.000 0.260 76 T C 1.702 176.400 174.700 -0.003 0.000 1.039 76 T CA 1.074 63.178 62.100 0.008 0.000 1.141 76 T CB -0.084 68.789 68.868 0.009 0.000 0.869 76 T HN 0.365 nan 8.240 nan 0.000 0.437 77 E N 1.164 121.360 120.200 -0.006 0.000 2.077 77 E HA -0.048 4.305 4.350 0.005 0.000 0.193 77 E C 2.085 178.666 176.600 -0.031 0.000 0.989 77 E CA 0.842 57.239 56.400 -0.005 0.000 0.800 77 E CB -0.345 29.370 29.700 0.025 0.000 0.746 77 E HN 0.405 nan 8.360 nan 0.000 0.452 78 L N 1.092 122.267 121.223 -0.079 0.000 2.362 78 L HA -0.096 4.247 4.340 0.005 0.000 0.219 78 L C 1.539 178.389 176.870 -0.034 0.000 1.134 78 L CA 0.502 55.275 54.840 -0.112 0.000 0.807 78 L CB -0.179 41.693 42.059 -0.312 0.000 0.927 78 L HN 0.134 nan 8.230 nan 0.000 0.447 79 N N -1.396 117.295 118.700 -0.016 0.000 2.230 79 N HA 0.132 4.875 4.740 0.005 0.000 0.202 79 N C 0.834 176.349 175.510 0.009 0.000 1.119 79 N CA 0.331 53.384 53.050 0.006 0.000 0.851 79 N CB 0.901 39.397 38.487 0.015 0.000 0.990 79 N HN 0.231 nan 8.380 nan 0.000 0.497 80 M N 0.083 119.686 119.600 0.005 0.000 2.784 80 M HA 0.077 4.560 4.480 0.005 0.000 0.189 80 M C 1.578 177.882 176.300 0.007 0.000 1.961 80 M CA 0.357 55.661 55.300 0.007 0.000 1.722 80 M CB -1.002 31.603 32.600 0.007 0.000 1.182 80 M HN -0.071 nan 8.290 nan 0.000 0.783 81 E N 0.167 120.372 120.200 0.008 0.000 2.418 81 E HA -0.118 4.236 4.350 0.005 0.000 0.197 81 E C -0.161 176.448 176.600 0.016 0.000 1.026 81 E CA 1.218 57.625 56.400 0.011 0.000 0.862 81 E CB -0.235 29.472 29.700 0.012 0.000 0.799 81 E HN 0.408 nan 8.360 nan 0.000 0.518 82 D N 0.497 120.905 120.400 0.013 0.000 2.479 82 D HA 0.047 4.690 4.640 0.005 0.000 0.218 82 D C 1.216 177.526 176.300 0.016 0.000 1.177 82 D CA 0.126 54.139 54.000 0.021 0.000 0.830 82 D CB 0.604 41.417 40.800 0.022 0.000 1.014 82 D HN 0.093 nan 8.370 nan 0.000 0.503 83 S N 0.167 115.875 115.700 0.013 0.000 2.399 83 S HA -0.162 4.311 4.470 0.005 0.000 0.231 83 S C 2.059 176.672 174.600 0.021 0.000 1.022 83 S CA 1.905 60.116 58.200 0.019 0.000 0.983 83 S CB -0.009 63.200 63.200 0.015 0.000 0.803 83 S HN 0.277 nan 8.310 nan 0.000 0.480 84 S N 1.948 117.657 115.700 0.015 0.000 2.402 84 S HA 0.016 4.489 4.470 0.005 0.000 0.229 84 S C 1.930 176.535 174.600 0.009 0.000 1.021 84 S CA 1.063 59.269 58.200 0.010 0.000 0.974 84 S CB -0.868 62.336 63.200 0.006 0.000 0.800 84 S HN 0.564 nan 8.310 nan 0.000 0.484 85 L N 0.767 121.997 121.223 0.012 0.000 2.012 85 L HA -0.142 4.201 4.340 0.005 0.000 0.210 85 L C 2.939 179.821 176.870 0.019 0.000 1.073 85 L CA 1.485 56.325 54.840 0.001 0.000 0.748 85 L CB -1.383 40.678 42.059 0.003 0.000 0.891 85 L HN 0.475 nan 8.230 nan 0.000 0.431 86 C N 0.064 119.393 119.300 0.048 0.000 2.453 86 C HA -0.118 4.345 4.460 0.005 0.000 0.277 86 C C 2.664 177.684 174.990 0.051 0.000 1.262 86 C CA 0.494 59.564 59.018 0.086 0.000 1.718 86 C CB -0.701 27.118 27.740 0.132 0.000 2.031 86 C HN 0.523 nan 8.230 nan 0.000 0.480 87 E N 1.353 121.572 120.200 0.032 0.000 2.038 87 E HA -0.190 4.163 4.350 0.005 0.000 0.195 87 E C 2.335 178.944 176.600 0.015 0.000 1.000 87 E CA 1.475 57.885 56.400 0.017 0.000 0.803 87 E CB -0.375 29.330 29.700 0.009 0.000 0.750 87 E HN 0.627 nan 8.360 nan 0.000 0.448 88 A N 1.308 124.135 122.820 0.011 0.000 2.084 88 A HA -0.191 4.132 4.320 0.005 0.000 0.221 88 A C 1.606 179.202 177.584 0.019 0.000 1.161 88 A CA 1.353 53.394 52.037 0.008 0.000 0.653 88 A CB -0.265 18.733 19.000 -0.003 0.000 0.802 88 A HN 0.170 nan 8.150 nan 0.000 0.457 89 N N -0.819 117.899 118.700 0.029 0.000 2.204 89 N HA 0.052 4.796 4.740 0.005 0.000 0.219 89 N C -0.418 175.131 175.510 0.066 0.000 1.151 89 N CA 0.636 53.713 53.050 0.045 0.000 0.867 89 N CB 0.462 38.970 38.487 0.035 0.000 1.043 89 N HN 0.400 nan 8.380 nan 0.000 0.516 90 D N 0.909 121.342 120.400 0.054 0.000 2.772 90 D HA -0.153 4.491 4.640 0.005 0.000 0.233 90 D C -0.556 175.759 176.300 0.025 0.000 1.143 90 D CA 0.588 54.622 54.000 0.057 0.000 0.700 90 D CB -1.128 39.759 40.800 0.144 0.000 1.076 90 D HN 0.180 nan 8.370 nan 0.000 0.430 91 V N -3.609 116.309 119.914 0.007 0.000 3.074 91 V HA 0.958 5.081 4.120 0.005 0.000 0.314 91 V C -0.093 175.968 176.094 -0.055 0.000 1.117 91 V CA -0.110 62.157 62.300 -0.054 0.000 1.014 91 V CB 2.291 34.080 31.823 -0.057 0.000 1.057 91 V HN 0.269 nan 8.190 nan 0.000 0.438 92 S N 0.996 116.587 115.700 -0.183 0.000 2.533 92 S HA 0.847 5.321 4.470 0.005 0.000 0.271 92 S C -1.777 172.539 174.600 -0.473 0.000 1.143 92 S CA -0.389 57.710 58.200 -0.169 0.000 0.891 92 S CB 1.444 64.595 63.200 -0.082 0.000 1.105 92 S HN 0.689 nan 8.310 nan 0.000 0.468 93 F N 3.468 123.139 119.950 -0.464 0.000 2.532 93 F HA 0.659 5.189 4.527 0.005 0.000 0.321 93 F C 0.591 175.959 175.800 -0.720 0.000 1.089 93 F CA -0.437 57.306 58.000 -0.428 0.000 0.926 93 F CB 1.932 40.815 39.000 -0.195 0.000 1.168 93 F HN 0.570 nan 8.300 nan 0.000 0.459 94 H N 0.851 120.033 119.070 0.187 0.000 2.961 94 H HA 0.351 4.910 4.556 0.005 0.000 0.371 94 H C -2.800 172.608 175.328 0.133 0.000 1.190 94 H CA -1.909 54.217 56.048 0.131 0.000 1.138 94 H CB 2.100 31.914 29.762 0.087 0.000 1.816 94 H HN 0.233 nan 8.280 nan 0.000 0.551 95 P HA 0.148 nan 4.420 nan 0.000 0.274 95 P C -0.065 177.316 177.300 0.134 0.000 1.231 95 P CA -0.092 63.106 63.100 0.163 0.000 0.790 95 P CB 1.769 33.612 31.700 0.237 0.000 0.951 96 E N 0.487 120.633 120.200 -0.091 0.000 2.423 96 E HA 0.127 4.480 4.350 0.005 0.000 0.269 96 E C 0.643 176.790 176.600 -0.756 0.000 0.948 96 E CA -0.930 55.345 56.400 -0.209 0.000 0.802 96 E CB 0.652 30.312 29.700 -0.068 0.000 1.339 96 E HN 0.348 nan 8.360 nan 0.000 0.445 97 Y N 0.940 120.784 120.300 -0.761 0.000 2.102 97 Y HA -0.120 4.433 4.550 0.005 0.000 0.280 97 Y C 1.084 176.579 175.900 -0.675 0.000 1.178 97 Y CA 2.182 59.760 58.100 -0.870 0.000 1.146 97 Y CB -0.319 37.943 38.460 -0.331 0.000 0.968 97 Y HN 0.449 nan 8.280 nan 0.000 0.504 98 G N 0.153 108.634 108.800 -0.532 0.000 2.380 98 G HA2 0.117 4.081 3.960 0.005 0.000 0.262 98 G HA3 0.117 4.081 3.960 0.005 0.000 0.262 98 G C 0.631 175.060 174.900 -0.786 0.000 1.243 98 G CA -0.367 44.231 45.100 -0.836 0.000 0.865 98 G HN 0.448 nan 8.290 nan 0.000 0.513 99 R N 1.471 121.635 120.500 -0.560 0.000 2.152 99 R HA -0.141 4.202 4.340 0.005 0.000 0.232 99 R C 1.436 177.603 176.300 -0.222 0.000 1.117 99 R CA 1.667 57.586 56.100 -0.302 0.000 0.981 99 R CB -0.159 30.051 30.300 -0.151 0.000 0.870 99 R HN 0.870 nan 8.270 nan 0.000 0.451 100 Y N -2.432 117.799 120.300 -0.114 0.000 2.466 100 Y HA 0.371 4.924 4.550 0.006 0.000 0.272 100 Y C 0.179 176.064 175.900 -0.026 0.000 1.169 100 Y CA -0.726 57.322 58.100 -0.087 0.000 1.285 100 Y CB -0.058 38.318 38.460 -0.140 0.000 1.078 100 Y HN -0.169 nan 8.280 nan 0.000 0.523 101 M N 1.672 121.030 119.600 -0.404 0.000 2.409 101 M HA 0.522 5.005 4.480 0.005 0.000 0.329 101 M C -1.003 175.289 176.300 -0.012 0.000 1.180 101 M CA -0.471 54.734 55.300 -0.158 0.000 1.053 101 M CB 1.941 34.378 32.600 -0.272 0.000 1.586 101 M HN 0.059 nan 8.290 nan 0.000 0.461 102 L N 0.825 122.133 121.223 0.142 0.000 2.381 102 L HA 0.611 4.954 4.340 0.005 0.000 0.268 102 L C -0.658 176.399 176.870 0.310 0.000 0.997 102 L CA -0.665 54.302 54.840 0.211 0.000 0.818 102 L CB 2.099 44.283 42.059 0.208 0.000 1.310 102 L HN 0.672 nan 8.230 nan 0.000 0.416 103 E N 1.787 122.153 120.200 0.276 0.000 2.256 103 E HA 0.838 5.191 4.350 0.005 0.000 0.267 103 E C -1.648 175.066 176.600 0.191 0.000 0.892 103 E CA -0.675 55.891 56.400 0.277 0.000 0.775 103 E CB 2.475 32.314 29.700 0.231 0.000 1.207 103 E HN 0.718 nan 8.360 nan 0.000 0.420 104 A N 2.133 125.025 122.820 0.120 0.000 2.549 104 A HA 0.698 5.021 4.320 0.005 0.000 0.297 104 A C -0.857 176.681 177.584 -0.076 0.000 1.061 104 A CA -0.480 51.424 52.037 -0.221 0.000 0.690 104 A CB 1.830 20.333 19.000 -0.829 0.000 1.287 104 A HN 0.648 nan 8.150 nan 0.000 0.402 105 T N -0.361 114.122 114.554 -0.118 0.000 2.883 105 T HA 0.863 5.216 4.350 0.005 0.000 0.296 105 T C -3.180 171.436 174.700 -0.140 0.000 1.117 105 T CA -2.024 60.031 62.100 -0.075 0.000 1.006 105 T CB 1.896 70.761 68.868 -0.005 0.000 1.191 105 T HN 0.452 nan 8.240 nan 0.000 0.508 106 P HA 0.255 nan 4.420 nan 0.000 0.271 106 P C 0.523 177.729 177.300 -0.157 0.000 1.233 106 P CA -0.267 62.719 63.100 -0.190 0.000 0.789 106 P CB 0.448 31.918 31.700 -0.382 0.000 0.951 107 A N 1.327 124.087 122.820 -0.100 0.000 2.072 107 A HA 0.098 4.421 4.320 0.005 0.000 0.216 107 A C 0.982 178.496 177.584 -0.117 0.000 1.156 107 A CA 1.065 53.056 52.037 -0.077 0.000 0.701 107 A CB -0.287 18.689 19.000 -0.040 0.000 0.816 107 A HN 0.543 nan 8.150 nan 0.000 0.458 108 S N 0.399 116.006 115.700 -0.155 0.000 2.526 108 S HA 0.572 5.045 4.470 0.005 0.000 0.293 108 S C -2.924 171.488 174.600 -0.314 0.000 1.092 108 S CA -1.142 56.932 58.200 -0.210 0.000 0.980 108 S CB 1.845 64.950 63.200 -0.159 0.000 1.048 108 S HN 0.161 nan 8.310 nan 0.000 0.483 109 P HA 0.117 nan 4.420 nan 0.000 0.269 109 P C -0.958 176.162 177.300 -0.300 0.000 1.209 109 P CA -0.186 62.667 63.100 -0.411 0.000 0.776 109 P CB 0.069 31.611 31.700 -0.264 0.000 0.876 110 Y N 1.018 121.132 120.300 -0.309 0.000 2.578 110 Y HA 0.207 4.761 4.550 0.006 0.000 0.339 110 Y C 0.851 176.751 175.900 0.000 0.000 1.231 110 Y CA -0.206 57.675 58.100 -0.366 0.000 1.461 110 Y CB -0.181 37.620 38.460 -1.099 0.000 1.323 110 Y HN 0.182 nan 8.280 nan 0.000 0.590 111 L N 3.989 125.387 121.223 0.292 0.000 2.319 111 L HA 0.411 4.754 4.340 0.005 0.000 0.281 111 L C -0.351 176.703 176.870 0.307 0.000 1.005 111 L CA -0.570 54.454 54.840 0.307 0.000 0.828 111 L CB -0.073 42.122 42.059 0.226 0.000 1.227 111 L HN 0.951 nan 8.230 nan 0.000 0.415 112 N N 2.293 121.251 118.700 0.429 0.000 1.220 112 N HA -0.368 4.375 4.740 0.005 0.000 0.114 112 N C -0.925 174.779 175.510 0.322 0.000 0.835 112 N CA 1.690 55.000 53.050 0.434 0.000 0.863 112 N CB -0.784 37.885 38.487 0.304 0.000 0.992 112 N HN 0.678 nan 8.380 nan 0.000 0.632 113 Y N 1.372 121.779 120.300 0.180 0.000 2.365 113 Y HA 0.404 4.957 4.550 0.005 0.000 0.340 113 Y C 0.921 176.923 175.900 0.170 0.000 1.016 113 Y CA -0.318 57.834 58.100 0.086 0.000 1.196 113 Y CB 0.733 39.372 38.460 0.298 0.000 1.167 113 Y HN 0.347 nan 8.280 nan 0.000 0.509 114 V N 3.715 123.383 119.914 -0.411 0.000 3.276 114 V HA 0.518 4.641 4.120 0.005 0.000 0.319 114 V C 1.058 176.958 176.094 -0.322 0.000 1.427 114 V CA 0.305 62.463 62.300 -0.237 0.000 1.102 114 V CB -0.504 31.242 31.823 -0.128 0.000 1.020 114 V HN 1.207 nan 8.190 nan 0.000 0.456 115 G N 1.875 110.191 108.800 -0.806 0.000 2.629 115 G HA2 -0.375 3.588 3.960 0.005 0.000 0.313 115 G HA3 -0.375 3.588 3.960 0.005 0.000 0.313 115 G C 0.947 175.824 174.900 -0.037 0.000 1.217 115 G CA 0.735 45.614 45.100 -0.369 0.000 0.994 115 G HN 0.786 nan 8.290 nan 0.000 0.549 116 S N 0.063 115.820 115.700 0.096 0.000 2.603 116 S HA 0.147 4.620 4.470 0.005 0.000 0.220 116 S C 1.478 176.128 174.600 0.083 0.000 0.967 116 S CA 1.127 59.421 58.200 0.156 0.000 0.920 116 S CB -0.131 63.164 63.200 0.157 0.000 0.773 116 S HN 0.543 nan 8.310 nan 0.000 0.529 117 Y N 2.032 122.279 120.300 -0.089 0.000 2.293 117 Y HA -0.105 4.448 4.550 0.005 0.000 0.291 117 Y C 1.932 177.713 175.900 -0.199 0.000 1.137 117 Y CA 0.764 58.794 58.100 -0.118 0.000 1.202 117 Y CB -0.358 38.028 38.460 -0.124 0.000 0.990 117 Y HN 0.077 nan 8.280 nan 0.000 0.537 118 V N 0.417 120.057 119.914 -0.458 0.000 2.287 118 V HA -0.322 3.801 4.120 0.005 0.000 0.248 118 V C 2.343 178.245 176.094 -0.319 0.000 1.053 118 V CA 2.385 64.327 62.300 -0.597 0.000 1.027 118 V CB -0.663 30.861 31.823 -0.498 0.000 0.646 118 V HN 0.450 nan 8.190 nan 0.000 0.447 119 E N -0.092 120.007 120.200 -0.168 0.000 2.107 119 E HA -0.153 4.200 4.350 0.005 0.000 0.191 119 E C 2.227 178.777 176.600 -0.084 0.000 0.982 119 E CA 1.198 57.565 56.400 -0.055 0.000 0.809 119 E CB 0.057 29.832 29.700 0.125 0.000 0.756 119 E HN 0.410 nan 8.360 nan 0.000 0.459 120 V N 2.211 122.039 119.914 -0.144 0.000 2.287 120 V HA -0.301 3.822 4.120 0.005 0.000 0.248 120 V C 2.468 178.406 176.094 -0.259 0.000 1.053 120 V CA 2.048 64.251 62.300 -0.161 0.000 1.027 120 V CB -0.745 31.008 31.823 -0.116 0.000 0.646 120 V HN 0.441 nan 8.190 nan 0.000 0.447 121 N N -0.182 118.208 118.700 -0.516 0.000 2.142 121 N HA -0.161 4.582 4.740 0.005 0.000 0.186 121 N C 1.930 177.346 175.510 -0.158 0.000 1.023 121 N CA 1.786 54.592 53.050 -0.407 0.000 0.852 121 N CB -0.106 38.071 38.487 -0.517 0.000 0.998 121 N HN 0.427 nan 8.380 nan 0.000 0.424 122 M N 0.761 120.292 119.600 -0.114 0.000 2.108 122 M HA -0.179 4.305 4.480 0.005 0.000 0.261 122 M C 2.196 178.513 176.300 0.030 0.000 1.066 122 M CA 1.546 56.837 55.300 -0.014 0.000 1.107 122 M CB -0.249 32.343 32.600 -0.014 0.000 1.356 122 M HN 0.177 nan 8.290 nan 0.000 0.406 123 Q N -0.185 119.616 119.800 0.002 0.000 2.124 123 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 123 Q C 2.035 178.054 176.000 0.032 0.000 0.977 123 Q CA 1.294 57.114 55.803 0.029 0.000 0.850 123 Q CB -0.138 28.610 28.738 0.018 0.000 0.901 123 Q HN 0.315 nan 8.270 nan 0.000 0.429 124 K N 1.009 121.412 120.400 0.005 0.000 2.057 124 K HA -0.115 4.208 4.320 0.005 0.000 0.206 124 K C 1.935 178.572 176.600 0.061 0.000 1.050 124 K CA 1.125 57.424 56.287 0.020 0.000 0.935 124 K CB 0.079 32.580 32.500 0.002 0.000 0.715 124 K HN 0.036 nan 8.250 nan 0.000 0.439 125 R N -0.279 120.245 120.500 0.040 0.000 2.080 125 R HA -0.133 4.210 4.340 0.005 0.000 0.236 125 R C 2.537 178.914 176.300 0.128 0.000 1.137 125 R CA 1.956 58.087 56.100 0.053 0.000 0.943 125 R CB -0.345 29.902 30.300 -0.089 0.000 0.846 125 R HN 0.168 nan 8.270 nan 0.000 0.431 126 R N 0.502 121.058 120.500 0.093 0.000 2.081 126 R HA -0.097 4.247 4.340 0.005 0.000 0.235 126 R C 2.190 178.538 176.300 0.081 0.000 1.131 126 R CA 1.429 57.580 56.100 0.084 0.000 0.960 126 R CB -0.214 30.185 30.300 0.165 0.000 0.856 126 R HN 0.252 nan 8.270 nan 0.000 0.436 127 A N 0.865 123.735 122.820 0.083 0.000 1.933 127 A HA -0.139 4.184 4.320 0.005 0.000 0.218 127 A C 2.109 179.743 177.584 0.082 0.000 1.175 127 A CA 1.315 53.395 52.037 0.071 0.000 0.628 127 A CB -0.411 18.614 19.000 0.042 0.000 0.814 127 A HN 0.364 nan 8.150 nan 0.000 0.444 128 I N -0.609 120.020 120.570 0.099 0.000 2.353 128 I HA -0.198 3.975 4.170 0.005 0.000 0.248 128 I C 2.928 179.061 176.117 0.026 0.000 1.119 128 I CA 0.809 62.180 61.300 0.118 0.000 1.417 128 I CB -0.223 37.858 38.000 0.134 0.000 1.078 128 I HN 0.355 nan 8.210 nan 0.000 0.421 129 A N 0.509 123.311 122.820 -0.031 0.000 1.877 129 A HA -0.234 4.089 4.320 0.005 0.000 0.216 129 A C 2.198 179.704 177.584 -0.130 0.000 1.186 129 A CA 1.739 53.679 52.037 -0.161 0.000 0.620 129 A CB -0.560 18.355 19.000 -0.142 0.000 0.822 129 A HN 0.424 nan 8.150 nan 0.000 0.443 130 E N -1.671 118.507 120.200 -0.036 0.000 2.106 130 E HA -0.180 4.173 4.350 0.005 0.000 0.192 130 E C 1.830 178.393 176.600 -0.060 0.000 0.984 130 E CA 1.273 57.657 56.400 -0.028 0.000 0.806 130 E CB -0.335 29.393 29.700 0.048 0.000 0.750 130 E HN 0.839 nan 8.360 nan 0.000 0.458 131 Y N 2.217 122.431 120.300 -0.143 0.000 2.070 131 Y HA -0.297 4.256 4.550 0.005 0.000 0.280 131 Y C 2.040 177.773 175.900 -0.279 0.000 1.148 131 Y CA 1.523 59.521 58.100 -0.170 0.000 1.125 131 Y CB 0.078 38.456 38.460 -0.136 0.000 0.975 131 Y HN -0.200 nan 8.280 nan 0.000 0.492 132 K N 0.856 120.819 120.400 -0.728 0.000 2.063 132 K HA -0.176 4.147 4.320 0.005 0.000 0.208 132 K C 2.164 178.066 176.600 -1.163 0.000 1.048 132 K CA 1.830 57.484 56.287 -1.054 0.000 0.928 132 K CB -0.917 31.128 32.500 -0.758 0.000 0.713 132 K HN 0.490 nan 8.250 nan 0.000 0.442 133 L N 1.373 122.188 121.223 -0.681 0.000 2.083 133 L HA -0.179 4.164 4.340 0.005 0.000 0.209 133 L C 2.583 179.216 176.870 -0.395 0.000 1.083 133 L CA 1.526 56.064 54.840 -0.502 0.000 0.752 133 L CB -0.665 41.238 42.059 -0.260 0.000 0.899 133 L HN 0.224 nan 8.230 nan 0.000 0.433 134 S N -1.012 114.492 115.700 -0.325 0.000 2.383 134 S HA -0.150 4.323 4.470 0.005 0.000 0.227 134 S C 1.813 176.270 174.600 -0.237 0.000 1.026 134 S CA 0.652 58.726 58.200 -0.211 0.000 0.981 134 S CB -0.269 62.857 63.200 -0.124 0.000 0.818 134 S HN 0.341 nan 8.310 nan 0.000 0.472 135 E N 1.253 121.209 120.200 -0.406 0.000 2.049 135 E HA -0.139 4.214 4.350 0.005 0.000 0.198 135 E C 1.976 178.483 176.600 -0.156 0.000 1.007 135 E CA 1.517 57.708 56.400 -0.350 0.000 0.809 135 E CB -0.643 28.707 29.700 -0.584 0.000 0.749 135 E HN 0.717 nan 8.360 nan 0.000 0.450 136 Y N 0.419 120.595 120.300 -0.206 0.000 2.256 136 Y HA -0.082 4.471 4.550 0.006 0.000 0.288 136 Y C 2.357 178.200 175.900 -0.094 0.000 1.155 136 Y CA 0.532 58.546 58.100 -0.143 0.000 1.203 136 Y CB -1.204 37.107 38.460 -0.247 0.000 0.980 136 Y HN 0.029 nan 8.280 nan 0.000 0.530 137 A N -0.055 122.767 122.820 0.003 0.000 2.014 137 A HA -0.116 4.207 4.320 0.005 0.000 0.218 137 A C 2.333 179.934 177.584 0.028 0.000 1.163 137 A CA 1.034 53.077 52.037 0.010 0.000 0.652 137 A CB -0.396 18.581 19.000 -0.038 0.000 0.808 137 A HN 0.377 nan 8.150 nan 0.000 0.449 138 R N -0.709 119.796 120.500 0.007 0.000 2.062 138 R HA -0.058 4.286 4.340 0.005 0.000 0.226 138 R C 2.455 178.773 176.300 0.031 0.000 1.125 138 R CA 1.431 57.536 56.100 0.009 0.000 0.966 138 R CB -0.290 30.003 30.300 -0.012 0.000 0.861 138 R HN 0.661 nan 8.270 nan 0.000 0.433 139 Q N 0.659 120.489 119.800 0.050 0.000 2.002 139 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 139 Q C 1.627 177.669 176.000 0.069 0.000 0.988 139 Q CA 1.697 57.536 55.803 0.060 0.000 0.843 139 Q CB -0.152 28.638 28.738 0.087 0.000 0.908 139 Q HN 0.250 nan 8.270 nan 0.000 0.420 140 D N 0.024 120.490 120.400 0.110 0.000 2.158 140 D HA -0.160 4.483 4.640 0.005 0.000 0.197 140 D C 1.966 178.316 176.300 0.082 0.000 0.995 140 D CA 1.203 55.282 54.000 0.133 0.000 0.846 140 D CB -0.358 40.591 40.800 0.247 0.000 0.941 140 D HN 0.080 nan 8.370 nan 0.000 0.456 141 S N -0.039 115.700 115.700 0.065 0.000 2.343 141 S HA -0.156 4.318 4.470 0.005 0.000 0.219 141 S C 1.722 176.337 174.600 0.026 0.000 1.033 141 S CA 1.195 59.420 58.200 0.042 0.000 1.014 141 S CB 0.008 63.227 63.200 0.032 0.000 0.915 141 S HN 0.169 nan 8.310 nan 0.000 0.435 142 K N 0.771 121.185 120.400 0.023 0.000 2.211 142 K HA -0.051 4.272 4.320 0.005 0.000 0.204 142 K C 1.230 177.835 176.600 0.009 0.000 1.047 142 K CA 1.531 57.826 56.287 0.014 0.000 0.935 142 K CB -0.328 32.180 32.500 0.013 0.000 0.728 142 K HN 0.499 nan 8.250 nan 0.000 0.452 143 N N 0.976 119.684 118.700 0.013 0.000 2.268 143 N HA -0.025 4.718 4.740 0.005 0.000 0.204 143 N C -0.583 174.921 175.510 -0.009 0.000 1.124 143 N CA -0.326 52.724 53.050 0.001 0.000 0.838 143 N CB 0.143 38.630 38.487 0.001 0.000 0.994 143 N HN 0.065 nan 8.380 nan 0.000 0.489 144 N N 1.516 120.216 118.700 -0.001 0.000 2.666 144 N HA -0.181 4.562 4.740 0.005 0.000 0.274 144 N C -1.487 174.006 175.510 -0.029 0.000 1.043 144 N CA 0.749 53.794 53.050 -0.008 0.000 0.782 144 N CB -0.762 37.717 38.487 -0.014 0.000 0.912 144 N HN 0.299 nan 8.380 nan 0.000 0.556 145 L N 0.645 121.858 121.223 -0.016 0.000 2.350 145 L HA 0.392 4.735 4.340 0.005 0.000 0.260 145 L C 0.645 177.514 176.870 -0.002 0.000 1.015 145 L CA -1.278 53.508 54.840 -0.091 0.000 0.821 145 L CB 1.447 43.434 42.059 -0.120 0.000 1.370 145 L HN 0.441 nan 8.230 nan 0.000 0.416 146 H N -1.402 117.674 119.070 0.010 0.000 2.594 146 H HA -0.163 4.396 4.556 0.005 0.000 0.316 146 H C 0.010 175.361 175.328 0.038 0.000 1.107 146 H CA 0.320 56.387 56.048 0.032 0.000 1.133 146 H CB -1.251 28.561 29.762 0.083 0.000 1.459 146 H HN 0.196 nan 8.280 nan 0.000 0.411 147 V N 0.128 120.089 119.914 0.079 0.000 2.872 147 V HA 0.215 4.338 4.120 0.005 0.000 0.307 147 V C 1.724 177.858 176.094 0.067 0.000 1.072 147 V CA 1.726 64.063 62.300 0.061 0.000 1.148 147 V CB 0.801 32.639 31.823 0.026 0.000 0.954 147 V HN 0.977 nan 8.190 nan 0.000 0.490 148 G N 4.208 113.045 108.800 0.062 0.000 2.257 148 G HA2 -0.276 3.687 3.960 0.005 0.000 0.267 148 G HA3 -0.276 3.687 3.960 0.005 0.000 0.267 148 G C 0.549 175.506 174.900 0.094 0.000 0.984 148 G CA 0.546 45.684 45.100 0.065 0.000 0.626 148 G HN 0.990 nan 8.290 nan 0.000 0.540 149 S N -0.245 115.525 115.700 0.116 0.000 2.601 149 S HA 0.663 5.136 4.470 0.005 0.000 0.271 149 S C 0.344 175.020 174.600 0.127 0.000 1.305 149 S CA -0.182 58.101 58.200 0.139 0.000 1.022 149 S CB 1.553 64.851 63.200 0.163 0.000 0.940 149 S HN 0.640 nan 8.310 nan 0.000 0.525 150 R N 1.580 122.177 120.500 0.161 0.000 2.518 150 R HA 0.332 4.675 4.340 0.005 0.000 0.296 150 R C -1.462 174.960 176.300 0.203 0.000 1.080 150 R CA -0.138 56.050 56.100 0.146 0.000 0.922 150 R CB 0.912 31.304 30.300 0.153 0.000 1.184 150 R HN 0.597 nan 8.270 nan 0.000 0.445 151 S N 2.710 118.470 115.700 0.100 0.000 2.480 151 S HA 0.516 4.989 4.470 0.005 0.000 0.286 151 S C -0.841 173.828 174.600 0.116 0.000 1.180 151 S CA -0.531 57.728 58.200 0.098 0.000 1.075 151 S CB 1.673 64.864 63.200 -0.016 0.000 0.996 151 S HN 0.344 nan 8.310 nan 0.000 0.487 152 V N 5.569 125.607 119.914 0.208 0.000 2.577 152 V HA 0.441 4.564 4.120 0.005 0.000 0.303 152 V C -2.449 173.776 176.094 0.219 0.000 1.042 152 V CA -2.152 60.284 62.300 0.226 0.000 0.872 152 V CB 1.934 33.963 31.823 0.344 0.000 0.998 152 V HN 0.643 nan 8.190 nan 0.000 0.423 153 P HA 0.389 nan 4.420 nan 0.000 0.282 153 P C -1.106 176.369 177.300 0.292 0.000 1.274 153 P CA -0.024 63.217 63.100 0.234 0.000 0.770 153 P CB 1.020 32.823 31.700 0.171 0.000 0.867 154 L N 3.265 124.654 121.223 0.278 0.000 2.362 154 L HA 0.421 4.764 4.340 0.005 0.000 0.271 154 L C 0.823 177.800 176.870 0.178 0.000 1.002 154 L CA -0.690 54.281 54.840 0.219 0.000 0.818 154 L CB 2.103 44.279 42.059 0.195 0.000 1.298 154 L HN 0.272 nan 8.230 nan 0.000 0.420 155 T N 0.893 115.489 114.554 0.071 0.000 3.688 155 T HA 0.468 4.821 4.350 0.005 0.000 0.307 155 T C -0.112 174.604 174.700 0.028 0.000 1.382 155 T CA -0.420 61.648 62.100 -0.054 0.000 1.136 155 T CB -0.786 67.960 68.868 -0.203 0.000 1.207 155 T HN 0.237 nan 8.240 nan 0.000 0.854 156 L N 1.667 122.949 121.223 0.099 0.000 2.334 156 L HA 0.354 4.697 4.340 0.005 0.000 0.277 156 L C 1.750 178.689 176.870 0.116 0.000 1.075 156 L CA -0.742 54.184 54.840 0.143 0.000 0.804 156 L CB 1.126 43.300 42.059 0.192 0.000 1.174 156 L HN 0.390 nan 8.230 nan 0.000 0.438 157 T N 0.916 115.528 114.554 0.095 0.000 2.770 157 T HA -0.038 4.315 4.350 0.005 0.000 0.263 157 T C 0.219 174.990 174.700 0.118 0.000 1.039 157 T CA 0.886 63.041 62.100 0.092 0.000 1.142 157 T CB 0.199 69.105 68.868 0.063 0.000 0.868 157 T HN 0.331 nan 8.240 nan 0.000 0.435 158 V N 0.535 120.505 119.914 0.093 0.000 2.789 158 V HA 0.637 4.760 4.120 0.005 0.000 0.311 158 V C -1.700 174.458 176.094 0.106 0.000 1.073 158 V CA -1.476 60.866 62.300 0.070 0.000 0.921 158 V CB 1.785 33.510 31.823 -0.163 0.000 1.009 158 V HN 0.306 nan 8.190 nan 0.000 0.426 159 F N 8.473 128.417 119.950 -0.010 0.000 2.413 159 F HA 0.558 5.088 4.527 0.006 0.000 0.359 159 F C -1.708 174.046 175.800 -0.076 0.000 1.122 159 F CA -1.961 56.008 58.000 -0.053 0.000 1.160 159 F CB 1.900 40.847 39.000 -0.087 0.000 1.146 159 F HN 0.436 nan 8.300 nan 0.000 0.514 160 P HA -0.129 nan 4.420 nan 0.000 0.219 160 P C 0.558 177.665 177.300 -0.323 0.000 1.146 160 P CA 1.523 64.384 63.100 -0.398 0.000 0.808 160 P CB 0.144 31.578 31.700 -0.444 0.000 0.779 161 R N -1.640 118.579 120.500 -0.468 0.000 2.609 161 R HA 0.274 4.617 4.340 0.005 0.000 0.326 161 R C 0.293 176.623 176.300 0.050 0.000 1.090 161 R CA -0.629 55.379 56.100 -0.153 0.000 1.072 161 R CB -0.392 29.836 30.300 -0.120 0.000 1.330 161 R HN 0.179 nan 8.270 nan 0.000 0.572 162 M N 0.215 119.888 119.600 0.121 0.000 2.251 162 M HA 0.059 4.543 4.480 0.005 0.000 0.343 162 M C 1.117 177.081 176.300 -0.560 0.000 1.245 162 M CA 1.368 56.561 55.300 -0.178 0.000 1.061 162 M CB 0.569 33.196 32.600 0.045 0.000 1.723 162 M HN 0.454 nan 8.290 nan 0.000 0.449 163 G N 3.053 110.854 108.800 -1.667 0.000 2.168 163 G HA2 -0.239 3.724 3.960 0.005 0.000 0.257 163 G HA3 -0.239 3.724 3.960 0.005 0.000 0.257 163 G C -0.011 174.776 174.900 -0.188 0.000 0.997 163 G CA 0.190 44.865 45.100 -0.709 0.000 0.708 163 G HN 0.889 nan 8.290 nan 0.000 0.520 164 C N -0.054 119.073 119.300 -0.289 0.000 2.486 164 C HA 0.676 5.139 4.460 0.005 0.000 0.348 164 C C -1.803 173.358 174.990 0.284 0.000 1.203 164 C CA -1.571 57.491 59.018 0.072 0.000 1.911 164 C CB 1.683 29.430 27.740 0.011 0.000 2.340 164 C HN 0.314 nan 8.230 nan 0.000 0.511 165 P HA 0.113 nan 4.420 nan 0.000 0.262 165 P C -0.243 177.200 177.300 0.238 0.000 1.182 165 P CA 1.234 64.487 63.100 0.255 0.000 0.761 165 P CB 0.186 31.980 31.700 0.157 0.000 0.795 166 D N 0.765 121.296 120.400 0.218 0.000 3.068 166 D HA -0.217 4.427 4.640 0.005 0.000 0.218 166 D C 0.540 176.922 176.300 0.137 0.000 1.145 166 D CA 0.841 54.911 54.000 0.117 0.000 0.896 166 D CB -1.776 39.074 40.800 0.083 0.000 1.105 166 D HN 0.565 nan 8.370 nan 0.000 0.423 167 F N 0.127 120.099 119.950 0.037 0.000 2.615 167 F HA 0.161 4.691 4.527 0.005 0.000 0.297 167 F C 0.933 176.673 175.800 -0.100 0.000 1.124 167 F CA -0.294 57.739 58.000 0.054 0.000 1.451 167 F CB 0.019 39.102 39.000 0.138 0.000 1.103 167 F HN 0.077 nan 8.300 nan 0.000 0.569 168 I N -0.083 119.965 120.570 -0.869 0.000 2.693 168 I HA 0.388 4.561 4.170 0.005 0.000 0.303 168 I C -0.287 175.602 176.117 -0.380 0.000 1.025 168 I CA -1.317 59.528 61.300 -0.760 0.000 1.086 168 I CB 1.533 38.967 38.000 -0.943 0.000 1.268 168 I HN 0.009 nan 8.210 nan 0.000 0.440 169 N N 5.078 123.614 118.700 -0.274 0.000 3.091 169 N HA 0.302 5.046 4.740 0.005 0.000 0.301 169 N C -0.868 174.575 175.510 -0.112 0.000 1.325 169 N CA -0.056 52.911 53.050 -0.138 0.000 1.143 169 N CB -0.105 38.341 38.487 -0.068 0.000 1.450 169 N HN 0.726 nan 8.380 nan 0.000 0.542 170 I N 0.273 120.751 120.570 -0.152 0.000 2.436 170 I HA 0.181 4.355 4.170 0.005 0.000 0.289 170 I C 1.002 177.061 176.117 -0.097 0.000 1.010 170 I CA -0.825 60.405 61.300 -0.118 0.000 1.098 170 I CB 2.155 40.070 38.000 -0.141 0.000 1.266 170 I HN -0.016 nan 8.210 nan 0.000 0.434 171 K N 2.082 122.446 120.400 -0.061 0.000 2.026 171 K HA -0.146 4.177 4.320 0.005 0.000 0.208 171 K C 0.176 176.769 176.600 -0.012 0.000 1.048 171 K CA 1.402 57.668 56.287 -0.035 0.000 0.929 171 K CB 0.066 32.552 32.500 -0.024 0.000 0.713 171 K HN 0.463 nan 8.250 nan 0.000 0.439 172 D N -0.972 119.430 120.400 0.004 0.000 2.552 172 D HA 0.114 4.758 4.640 0.005 0.000 0.285 172 D C -2.226 174.115 176.300 0.069 0.000 1.206 172 D CA -1.826 52.207 54.000 0.055 0.000 0.826 172 D CB 1.031 41.877 40.800 0.077 0.000 1.179 172 D HN -0.117 nan 8.370 nan 0.000 0.508 173 P HA 0.040 nan 4.420 nan 0.000 0.236 173 P C 0.660 177.865 177.300 -0.159 0.000 1.177 173 P CA 0.264 63.292 63.100 -0.121 0.000 0.773 173 P CB -0.039 31.437 31.700 -0.374 0.000 0.878 174 W N 1.558 122.937 121.300 0.131 0.000 3.400 174 W HA 0.096 4.759 4.660 0.005 0.000 0.347 174 W C 1.328 177.979 176.519 0.220 0.000 1.218 174 W CA -0.547 56.928 57.345 0.217 0.000 1.837 174 W CB -0.466 29.142 29.460 0.246 0.000 1.067 174 W HN 0.007 nan 8.180 nan 0.000 0.701 175 N N 1.332 120.244 118.700 0.353 0.000 2.421 175 N HA -0.110 4.633 4.740 0.005 0.000 0.201 175 N C 0.021 175.682 175.510 0.252 0.000 1.198 175 N CA 0.734 53.942 53.050 0.263 0.000 0.838 175 N CB -0.899 37.702 38.487 0.191 0.000 1.011 175 N HN 0.271 nan 8.380 nan 0.000 0.463 176 H N -2.815 116.296 119.070 0.068 0.000 3.003 176 H HA 0.402 4.961 4.556 0.005 0.000 0.327 176 H C -1.378 173.911 175.328 -0.065 0.000 1.353 176 H CA -0.844 55.168 56.048 -0.061 0.000 1.142 176 H CB 0.489 30.240 29.762 -0.018 0.000 1.864 176 H HN -0.163 nan 8.280 nan 0.000 0.529 177 K N 1.153 121.423 120.400 -0.217 0.000 2.098 177 K HA 0.179 4.502 4.320 0.005 0.000 0.261 177 K C -0.005 176.746 176.600 0.251 0.000 0.987 177 K CA -0.810 55.404 56.287 -0.121 0.000 0.916 177 K CB 0.765 33.122 32.500 -0.238 0.000 1.039 177 K HN 0.648 nan 8.250 nan 0.000 0.455 178 N N 1.015 120.047 118.700 0.553 0.000 2.936 178 N HA 0.135 4.878 4.740 0.005 0.000 0.243 178 N C -0.018 175.671 175.510 0.298 0.000 1.149 178 N CA -0.435 52.844 53.050 0.382 0.000 0.914 178 N CB 1.275 40.009 38.487 0.410 0.000 1.179 178 N HN 0.553 nan 8.380 nan 0.000 0.502 179 A N 0.972 123.933 122.820 0.235 0.000 2.119 179 A HA 0.222 4.545 4.320 0.005 0.000 0.216 179 A C 2.030 179.581 177.584 -0.056 0.000 1.152 179 A CA 1.017 53.092 52.037 0.062 0.000 0.708 179 A CB -0.280 18.830 19.000 0.184 0.000 0.805 179 A HN 0.642 nan 8.150 nan 0.000 0.460 180 A N 0.438 123.272 122.820 0.024 0.000 1.841 180 A HA -0.054 4.269 4.320 0.005 0.000 0.214 180 A C 2.525 180.105 177.584 -0.006 0.000 1.195 180 A CA 2.238 54.290 52.037 0.026 0.000 0.611 180 A CB -0.852 18.192 19.000 0.074 0.000 0.835 180 A HN 0.928 nan 8.150 nan 0.000 0.443 181 S N -1.952 113.761 115.700 0.022 0.000 2.456 181 S HA 0.056 4.529 4.470 0.005 0.000 0.224 181 S C 1.018 175.583 174.600 -0.059 0.000 1.035 181 S CA 0.651 58.867 58.200 0.027 0.000 0.940 181 S CB -0.235 63.033 63.200 0.113 0.000 0.799 181 S HN 0.516 nan 8.310 nan 0.000 0.508 182 R N 0.885 121.297 120.500 -0.146 0.000 3.758 182 R HA -0.128 4.215 4.340 0.005 0.000 0.299 182 R C 0.005 176.317 176.300 0.021 0.000 1.182 182 R CA 0.708 56.624 56.100 -0.306 0.000 0.809 182 R CB -2.724 27.137 30.300 -0.732 0.000 1.249 182 R HN 0.517 nan 8.270 nan 0.000 0.497 183 S N 0.229 116.008 115.700 0.133 0.000 2.562 183 S HA 0.192 4.665 4.470 0.005 0.000 0.281 183 S C 1.626 176.265 174.600 0.066 0.000 1.333 183 S CA -0.505 57.788 58.200 0.154 0.000 1.052 183 S CB 0.687 64.055 63.200 0.279 0.000 0.884 183 S HN 0.348 nan 8.310 nan 0.000 0.506 184 L N 3.541 124.605 121.223 -0.265 0.000 2.362 184 L HA -0.017 4.326 4.340 0.005 0.000 0.219 184 L C 0.914 177.486 176.870 -0.497 0.000 1.134 184 L CA 1.124 55.536 54.840 -0.713 0.000 0.807 184 L CB -0.432 40.810 42.059 -1.361 0.000 0.927 184 L HN 0.694 nan 8.230 nan 0.000 0.447 185 F N -1.535 118.705 119.950 0.483 0.000 2.711 185 F HA 0.253 4.783 4.527 0.005 0.000 0.296 185 F C 0.708 176.843 175.800 0.558 0.000 1.096 185 F CA -0.391 57.965 58.000 0.593 0.000 1.280 185 F CB 0.224 39.545 39.000 0.534 0.000 1.060 185 F HN -0.259 nan 8.300 nan 0.000 0.608 186 L N 2.764 124.318 121.223 0.551 0.000 2.277 186 L HA 0.462 4.805 4.340 0.005 0.000 0.284 186 L C -2.601 174.394 176.870 0.209 0.000 1.028 186 L CA -2.059 52.960 54.840 0.300 0.000 0.835 186 L CB 0.807 42.911 42.059 0.074 0.000 1.215 186 L HN -0.311 nan 8.230 nan 0.000 0.425 187 P HA -0.019 nan 4.420 nan 0.000 0.267 187 P C -0.060 177.226 177.300 -0.023 0.000 1.200 187 P CA -0.040 62.913 63.100 -0.246 0.000 0.772 187 P CB 0.718 32.112 31.700 -0.511 0.000 0.855 188 D N 1.336 121.754 120.400 0.030 0.000 2.378 188 D HA -0.078 4.565 4.640 0.005 0.000 0.227 188 D C 1.072 177.376 176.300 0.006 0.000 1.012 188 D CA 0.786 54.816 54.000 0.051 0.000 0.905 188 D CB -0.138 40.713 40.800 0.084 0.000 0.895 188 D HN 0.420 nan 8.370 nan 0.000 0.532 189 E N -0.223 119.965 120.200 -0.021 0.000 2.409 189 E HA -0.101 4.252 4.350 0.005 0.000 0.198 189 E C 2.175 178.739 176.600 -0.059 0.000 1.024 189 E CA 0.120 56.489 56.400 -0.050 0.000 0.861 189 E CB -0.030 29.620 29.700 -0.083 0.000 0.788 189 E HN 0.280 nan 8.360 nan 0.000 0.521 190 V N -1.231 118.671 119.914 -0.020 0.000 2.970 190 V HA 0.019 4.142 4.120 0.005 0.000 0.260 190 V C 0.898 176.945 176.094 -0.077 0.000 1.100 190 V CA 0.566 62.911 62.300 0.075 0.000 1.122 190 V CB -0.605 31.334 31.823 0.194 0.000 0.721 190 V HN 0.041 nan 8.190 nan 0.000 0.483 191 I N 2.348 122.807 120.570 -0.184 0.000 2.342 191 I HA 0.250 4.424 4.170 0.005 0.000 0.291 191 I C 0.678 176.605 176.117 -0.316 0.000 1.010 191 I CA -0.283 60.757 61.300 -0.433 0.000 1.308 191 I CB 0.501 38.292 38.000 -0.350 0.000 1.400 191 I HN 0.153 nan 8.210 nan 0.000 0.488 192 N N 5.634 124.071 118.700 -0.439 0.000 2.225 192 N HA -0.094 4.649 4.740 0.005 0.000 0.257 192 N C 0.965 176.476 175.510 0.000 0.000 1.252 192 N CA 0.623 53.528 53.050 -0.240 0.000 0.833 192 N CB 0.737 38.973 38.487 -0.417 0.000 1.068 192 N HN 0.552 nan 8.380 nan 0.000 0.468 193 R N 1.117 121.640 120.500 0.038 0.000 2.189 193 R HA -0.076 4.267 4.340 0.005 0.000 0.223 193 R C 0.757 177.130 176.300 0.121 0.000 1.092 193 R CA 0.400 56.534 56.100 0.057 0.000 0.989 193 R CB -0.244 30.069 30.300 0.020 0.000 0.876 193 R HN 0.590 nan 8.270 nan 0.000 0.457 194 H N 1.141 120.316 119.070 0.174 0.000 2.928 194 H HA -0.040 4.520 4.556 0.006 0.000 0.338 194 H C 1.469 176.862 175.328 0.108 0.000 1.047 194 H CA 0.285 56.422 56.048 0.148 0.000 1.435 194 H CB 1.251 31.125 29.762 0.187 0.000 1.428 194 H HN -0.052 nan 8.280 nan 0.000 0.590 195 V N 4.003 123.633 119.914 -0.474 0.000 2.469 195 V HA -0.260 3.864 4.120 0.005 0.000 0.251 195 V C 2.611 178.692 176.094 -0.021 0.000 1.064 195 V CA 2.047 64.216 62.300 -0.218 0.000 1.066 195 V CB -0.798 30.851 31.823 -0.290 0.000 0.667 195 V HN 0.809 nan 8.190 nan 0.000 0.461 196 R N 0.332 120.877 120.500 0.076 0.000 2.140 196 R HA -0.217 4.127 4.340 0.005 0.000 0.250 196 R C 1.969 178.272 176.300 0.006 0.000 1.150 196 R CA 2.688 58.846 56.100 0.096 0.000 0.966 196 R CB -0.657 29.641 30.300 -0.003 0.000 0.869 196 R HN 0.503 nan 8.270 nan 0.000 0.445 197 F N 0.144 120.230 119.950 0.226 0.000 2.149 197 F HA 0.135 4.666 4.527 0.007 0.000 0.294 197 F C -0.750 175.141 175.800 0.151 0.000 1.095 197 F CA 0.251 58.356 58.000 0.175 0.000 1.276 197 F CB -1.253 37.741 39.000 -0.010 0.000 1.023 197 F HN 0.133 nan 8.300 nan 0.000 0.480 198 P HA -0.119 nan 4.420 nan 0.000 0.219 198 P C 1.065 178.457 177.300 0.155 0.000 1.150 198 P CA 1.466 64.661 63.100 0.159 0.000 0.814 198 P CB -0.065 31.692 31.700 0.096 0.000 0.787 199 N N -0.332 118.457 118.700 0.147 0.000 2.084 199 N HA -0.158 4.586 4.740 0.005 0.000 0.190 199 N C 1.600 177.204 175.510 0.156 0.000 1.030 199 N CA 1.014 54.148 53.050 0.141 0.000 0.849 199 N CB -1.074 37.503 38.487 0.150 0.000 1.012 199 N HN -0.124 nan 8.380 nan 0.000 0.423 200 L N 0.621 121.956 121.223 0.187 0.000 2.042 200 L HA -0.109 4.234 4.340 0.005 0.000 0.210 200 L C 2.036 179.003 176.870 0.162 0.000 1.076 200 L CA 1.758 56.713 54.840 0.192 0.000 0.749 200 L CB -1.239 40.975 42.059 0.258 0.000 0.893 200 L HN 0.235 nan 8.230 nan 0.000 0.432 201 T N -0.470 114.210 114.554 0.210 0.000 2.652 201 T HA -0.202 4.151 4.350 0.005 0.000 0.267 201 T C 1.876 176.615 174.700 0.066 0.000 1.039 201 T CA 1.502 63.699 62.100 0.162 0.000 1.153 201 T CB -0.550 68.457 68.868 0.231 0.000 0.863 201 T HN 0.508 nan 8.240 nan 0.000 0.428 202 A N 1.368 124.228 122.820 0.066 0.000 1.855 202 A HA -0.068 4.256 4.320 0.005 0.000 0.215 202 A C 2.645 180.214 177.584 -0.026 0.000 1.191 202 A CA 1.928 53.975 52.037 0.018 0.000 0.613 202 A CB -1.022 18.005 19.000 0.044 0.000 0.829 202 A HN 0.425 nan 8.150 nan 0.000 0.442 203 S N -0.060 115.651 115.700 0.019 0.000 2.365 203 S HA -0.182 4.291 4.470 0.005 0.000 0.225 203 S C 1.813 176.270 174.600 -0.237 0.000 1.039 203 S CA 1.740 59.929 58.200 -0.019 0.000 1.033 203 S CB -0.546 62.731 63.200 0.128 0.000 0.887 203 S HN 0.508 nan 8.310 nan 0.000 0.447 204 I N 0.943 121.426 120.570 -0.145 0.000 2.226 204 I HA -0.172 4.001 4.170 0.005 0.000 0.245 204 I C 2.699 178.678 176.117 -0.229 0.000 1.100 204 I CA 1.138 62.320 61.300 -0.197 0.000 1.374 204 I CB -0.229 37.718 38.000 -0.089 0.000 1.057 204 I HN 0.198 nan 8.210 nan 0.000 0.413 205 R N 0.391 120.794 120.500 -0.162 0.000 2.092 205 R HA -0.141 4.202 4.340 0.005 0.000 0.231 205 R C 2.177 178.366 176.300 -0.185 0.000 1.119 205 R CA 1.942 57.957 56.100 -0.143 0.000 0.970 205 R CB -0.251 29.992 30.300 -0.096 0.000 0.864 205 R HN 0.262 nan 8.270 nan 0.000 0.440 206 T N 0.786 115.192 114.554 -0.247 0.000 2.708 206 T HA -0.153 4.200 4.350 0.005 0.000 0.266 206 T C 1.774 176.200 174.700 -0.456 0.000 1.037 206 T CA 1.459 63.377 62.100 -0.303 0.000 1.146 206 T CB -0.278 68.353 68.868 -0.396 0.000 0.865 206 T HN 0.338 nan 8.240 nan 0.000 0.435 207 R N 1.072 121.072 120.500 -0.834 0.000 2.073 207 R HA -0.036 4.308 4.340 0.005 0.000 0.234 207 R C 2.620 178.698 176.300 -0.369 0.000 1.134 207 R CA 1.380 56.890 56.100 -0.984 0.000 0.952 207 R CB -0.210 29.201 30.300 -1.482 0.000 0.850 207 R HN 0.247 nan 8.270 nan 0.000 0.433 208 R N -0.469 119.860 120.500 -0.285 0.000 2.105 208 R HA -0.117 4.226 4.340 0.005 0.000 0.239 208 R C 1.130 177.390 176.300 -0.068 0.000 1.135 208 R CA 1.634 57.650 56.100 -0.141 0.000 0.967 208 R CB -0.298 29.925 30.300 -0.127 0.000 0.861 208 R HN 0.594 nan 8.270 nan 0.000 0.442 209 G N 0.167 108.930 108.800 -0.062 0.000 2.168 209 G HA2 -0.307 3.656 3.960 0.005 0.000 0.263 209 G HA3 -0.307 3.656 3.960 0.005 0.000 0.263 209 G C -0.475 174.432 174.900 0.011 0.000 0.977 209 G CA 0.943 46.052 45.100 0.016 0.000 0.659 209 G HN 0.551 nan 8.290 nan 0.000 0.533 210 E N -0.943 119.242 120.200 -0.024 0.000 2.433 210 E HA 0.525 4.878 4.350 0.005 0.000 0.278 210 E C -0.536 176.042 176.600 -0.037 0.000 0.976 210 E CA -1.258 55.129 56.400 -0.021 0.000 0.793 210 E CB 1.351 31.044 29.700 -0.011 0.000 1.311 210 E HN 0.163 nan 8.360 nan 0.000 0.460 211 K N 0.982 121.367 120.400 -0.024 0.000 2.380 211 K HA 0.133 4.457 4.320 0.005 0.000 0.267 211 K C 0.366 176.948 176.600 -0.030 0.000 0.990 211 K CA -0.308 55.965 56.287 -0.024 0.000 0.946 211 K CB 0.423 32.928 32.500 0.009 0.000 0.937 211 K HN 0.398 nan 8.250 nan 0.000 0.491 212 V N -0.428 119.456 119.914 -0.050 0.000 3.061 212 V HA 0.001 4.124 4.120 0.005 0.000 0.306 212 V C 0.120 176.169 176.094 -0.075 0.000 1.118 212 V CA -0.648 61.609 62.300 -0.073 0.000 1.231 212 V CB 0.544 32.310 31.823 -0.095 0.000 0.956 212 V HN 0.886 nan 8.190 nan 0.000 0.499 213 C N 6.411 125.655 119.300 -0.094 0.000 2.608 213 C HA 0.869 5.332 4.460 0.005 0.000 0.325 213 C C -0.601 174.297 174.990 -0.154 0.000 1.147 213 C CA -0.511 58.447 59.018 -0.101 0.000 1.359 213 C CB 0.800 28.541 27.740 0.001 0.000 1.912 213 C HN 1.017 nan 8.230 nan 0.000 0.466 214 M N 6.465 125.925 119.600 -0.233 0.000 2.090 214 M HA 0.408 4.891 4.480 0.005 0.000 0.277 214 M C -0.757 175.407 176.300 -0.226 0.000 0.935 214 M CA -0.019 55.139 55.300 -0.237 0.000 0.966 214 M CB 1.355 33.779 32.600 -0.293 0.000 1.635 214 M HN 0.546 nan 8.290 nan 0.000 0.446 215 N N 2.205 120.814 118.700 -0.152 0.000 2.426 215 N HA 0.505 5.248 4.740 0.005 0.000 0.257 215 N C -1.205 174.337 175.510 0.053 0.000 1.002 215 N CA -0.171 52.837 53.050 -0.070 0.000 0.942 215 N CB 1.815 40.168 38.487 -0.224 0.000 1.112 215 N HN 0.362 nan 8.380 nan 0.000 0.499 216 V N 4.814 124.775 119.914 0.077 0.000 2.435 216 V HA 0.385 4.508 4.120 0.005 0.000 0.290 216 V C -2.000 174.159 176.094 0.109 0.000 1.030 216 V CA -1.907 60.431 62.300 0.062 0.000 0.881 216 V CB 2.021 33.730 31.823 -0.191 0.000 0.983 216 V HN 0.502 nan 8.190 nan 0.000 0.445 217 P HA 0.057 nan 4.420 nan 0.000 0.264 217 P C -0.436 176.723 177.300 -0.236 0.000 1.193 217 P CA 0.017 62.854 63.100 -0.437 0.000 0.763 217 P CB 0.619 32.133 31.700 -0.310 0.000 0.810 218 M N 4.193 123.584 119.600 -0.348 0.000 2.235 218 M HA 0.181 4.665 4.480 0.005 0.000 0.351 218 M C -0.087 176.186 176.300 -0.045 0.000 1.178 218 M CA -0.789 54.400 55.300 -0.186 0.000 1.143 218 M CB 0.397 32.785 32.600 -0.353 0.000 1.530 218 M HN 0.279 nan 8.290 nan 0.000 0.461 219 Y N 4.619 124.904 120.300 -0.025 0.000 2.597 219 Y HA 0.079 4.633 4.550 0.005 0.000 0.336 219 Y C -0.506 175.401 175.900 0.011 0.000 1.216 219 Y CA 0.340 58.450 58.100 0.018 0.000 1.463 219 Y CB 0.521 39.033 38.460 0.087 0.000 1.303 219 Y HN 0.400 nan 8.280 nan 0.000 0.576 220 K N 5.773 125.814 120.400 -0.598 0.000 2.432 220 K HA 0.156 4.479 4.320 0.005 0.000 0.226 220 K C -0.870 175.410 176.600 -0.533 0.000 1.057 220 K CA -0.485 55.557 56.287 -0.409 0.000 1.034 220 K CB 0.460 32.798 32.500 -0.270 0.000 1.561 220 K HN 0.722 nan 8.250 nan 0.000 0.492 221 D N 1.017 121.189 120.400 -0.380 0.000 2.411 221 D HA 0.103 4.746 4.640 0.005 0.000 0.251 221 D C 1.295 177.570 176.300 -0.041 0.000 1.201 221 D CA -0.608 53.302 54.000 -0.149 0.000 0.996 221 D CB 1.128 42.048 40.800 0.200 0.000 1.101 221 D HN 0.212 nan 8.370 nan 0.000 0.504 222 I N 1.078 121.661 120.570 0.021 0.000 2.264 222 I HA -0.148 4.025 4.170 0.005 0.000 0.248 222 I C 1.461 177.578 176.117 0.000 0.000 1.111 222 I CA 1.682 62.979 61.300 -0.005 0.000 1.382 222 I CB 0.011 38.004 38.000 -0.012 0.000 1.060 222 I HN 0.388 nan 8.210 nan 0.000 0.418 223 A N -0.916 121.921 122.820 0.028 0.000 2.535 223 A HA 0.334 4.657 4.320 0.005 0.000 0.273 223 A C 0.789 178.402 177.584 0.048 0.000 1.267 223 A CA -0.214 51.838 52.037 0.025 0.000 0.940 223 A CB -0.751 18.261 19.000 0.020 0.000 1.101 223 A HN 0.271 nan 8.150 nan 0.000 0.521 224 T N 3.522 118.108 114.554 0.053 0.000 2.888 224 T HA 0.332 4.685 4.350 0.005 0.000 0.301 224 T C -2.291 172.449 174.700 0.067 0.000 1.001 224 T CA -0.274 61.886 62.100 0.099 0.000 1.147 224 T CB 0.509 69.412 68.868 0.059 0.000 0.931 224 T HN 0.208 nan 8.240 nan 0.000 0.541 225 P HA 0.103 nan 4.420 nan 0.000 0.268 225 P C 0.656 177.947 177.300 -0.016 0.000 1.208 225 P CA -0.119 63.028 63.100 0.077 0.000 0.777 225 P CB 0.605 32.411 31.700 0.176 0.000 0.875 226 E N -0.640 119.550 120.200 -0.016 0.000 2.285 226 E HA -0.025 4.328 4.350 0.005 0.000 0.194 226 E C 0.569 177.133 176.600 -0.061 0.000 0.997 226 E CA 0.778 57.151 56.400 -0.046 0.000 0.845 226 E CB 0.108 29.792 29.700 -0.027 0.000 0.782 226 E HN 0.613 nan 8.360 nan 0.000 0.491 227 T N -1.963 112.566 114.554 -0.043 0.000 2.930 227 T HA 0.171 4.525 4.350 0.005 0.000 0.290 227 T C -0.364 174.289 174.700 -0.078 0.000 1.052 227 T CA -1.074 60.993 62.100 -0.054 0.000 1.017 227 T CB 1.792 70.654 68.868 -0.010 0.000 1.137 227 T HN -0.269 nan 8.240 nan 0.000 0.511 228 D N 1.799 122.136 120.400 -0.105 0.000 2.380 228 D HA 0.055 4.698 4.640 0.005 0.000 0.270 228 D C 0.665 177.111 176.300 0.243 0.000 1.363 228 D CA -0.346 53.641 54.000 -0.021 0.000 1.057 228 D CB -0.037 40.753 40.800 -0.017 0.000 1.096 228 D HN 0.631 nan 8.370 nan 0.000 0.524 229 D N 0.718 121.346 120.400 0.380 0.000 2.358 229 D HA -0.136 4.507 4.640 0.005 0.000 0.241 229 D C 1.237 177.723 176.300 0.311 0.000 1.094 229 D CA 0.277 54.453 54.000 0.294 0.000 0.907 229 D CB -0.266 40.684 40.800 0.250 0.000 0.893 229 D HN 0.206 nan 8.370 nan 0.000 0.528 230 S N -0.555 115.387 115.700 0.404 0.000 2.524 230 S HA 0.084 4.558 4.470 0.005 0.000 0.216 230 S C 0.870 175.793 174.600 0.538 0.000 0.987 230 S CA -0.615 57.829 58.200 0.408 0.000 0.909 230 S CB -0.487 62.941 63.200 0.379 0.000 0.781 230 S HN 0.207 nan 8.310 nan 0.000 0.521 231 I N 3.082 123.908 120.570 0.427 0.000 2.648 231 I HA 0.208 4.381 4.170 0.005 0.000 0.284 231 I C -0.069 176.196 176.117 0.247 0.000 1.153 231 I CA -0.305 61.195 61.300 0.333 0.000 1.426 231 I CB 0.273 38.350 38.000 0.130 0.000 1.381 231 I HN 0.456 nan 8.210 nan 0.000 0.571 232 Y N 2.983 123.287 120.300 0.007 0.000 2.588 232 Y HA 0.598 5.151 4.550 0.005 0.000 0.343 232 Y C -0.901 174.921 175.900 -0.129 0.000 1.065 232 Y CA -1.867 56.193 58.100 -0.067 0.000 1.038 232 Y CB 0.606 39.011 38.460 -0.091 0.000 1.297 232 Y HN 0.419 nan 8.280 nan 0.000 0.467 233 D N 1.367 121.729 120.400 -0.062 0.000 2.304 233 D HA 0.454 5.097 4.640 0.005 0.000 0.247 233 D C -0.761 175.452 176.300 -0.145 0.000 1.089 233 D CA 0.011 53.925 54.000 -0.143 0.000 0.910 233 D CB 0.983 41.745 40.800 -0.063 0.000 1.199 233 D HN 0.768 nan 8.370 nan 0.000 0.426 234 R N 1.153 121.508 120.500 -0.242 0.000 2.781 234 R HA 0.371 4.715 4.340 0.005 0.000 0.269 234 R C -1.192 174.998 176.300 -0.184 0.000 1.025 234 R CA -0.608 55.329 56.100 -0.271 0.000 0.914 234 R CB 1.367 31.350 30.300 -0.528 0.000 1.236 234 R HN 0.374 nan 8.270 nan 0.000 0.465 235 D N 1.318 121.636 120.400 -0.136 0.000 2.837 235 D HA 0.071 4.714 4.640 0.005 0.000 0.340 235 D C 0.118 176.479 176.300 0.102 0.000 1.451 235 D CA 0.063 54.059 54.000 -0.005 0.000 0.798 235 D CB 0.451 41.269 40.800 0.030 0.000 1.169 235 D HN 0.425 nan 8.370 nan 0.000 0.449 236 W N 0.057 121.200 121.300 -0.261 0.000 2.576 236 W HA 0.194 4.857 4.660 0.006 0.000 0.275 236 W C 0.449 176.572 176.519 -0.661 0.000 1.241 236 W CA 0.090 57.099 57.345 -0.558 0.000 1.328 236 W CB -0.022 28.884 29.460 -0.923 0.000 1.092 236 W HN -0.092 nan 8.180 nan 0.000 0.586 237 F N 0.158 120.223 119.950 0.192 0.000 2.557 237 F HA 0.478 5.007 4.527 0.005 0.000 0.316 237 F C -0.423 175.363 175.800 -0.024 0.000 1.141 237 F CA -1.337 56.715 58.000 0.087 0.000 0.922 237 F CB 0.919 39.972 39.000 0.088 0.000 1.194 237 F HN -0.549 nan 8.300 nan 0.000 0.443 238 L N 5.055 126.352 121.223 0.123 0.000 2.365 238 L HA 0.528 4.871 4.340 0.005 0.000 0.273 238 L C -1.643 175.039 176.870 -0.314 0.000 1.000 238 L CA -1.622 53.121 54.840 -0.162 0.000 0.819 238 L CB 2.360 44.327 42.059 -0.154 0.000 1.284 238 L HN 0.360 nan 8.230 nan 0.000 0.418 239 P HA 0.022 nan 4.420 nan 0.000 0.245 239 P C 0.673 177.843 177.300 -0.215 0.000 1.206 239 P CA 0.446 63.177 63.100 -0.616 0.000 0.781 239 P CB 0.576 31.906 31.700 -0.615 0.000 0.994 240 E N 0.646 120.785 120.200 -0.101 0.000 2.110 240 E HA -0.159 4.194 4.350 0.005 0.000 0.193 240 E C 1.422 178.004 176.600 -0.031 0.000 0.988 240 E CA 1.208 57.583 56.400 -0.042 0.000 0.804 240 E CB -0.646 29.034 29.700 -0.033 0.000 0.745 240 E HN 0.211 nan 8.360 nan 0.000 0.458 241 D N -0.185 120.212 120.400 -0.006 0.000 2.350 241 D HA -0.072 4.571 4.640 0.005 0.000 0.216 241 D C 0.959 177.189 176.300 -0.117 0.000 0.968 241 D CA 0.660 54.612 54.000 -0.080 0.000 0.894 241 D CB 0.194 40.950 40.800 -0.073 0.000 0.909 241 D HN 0.016 nan 8.370 nan 0.000 0.520 242 K N 0.120 120.467 120.400 -0.088 0.000 2.358 242 K HA 0.145 4.468 4.320 0.005 0.000 0.197 242 K C 1.322 177.875 176.600 -0.078 0.000 1.025 242 K CA 0.033 56.273 56.287 -0.078 0.000 1.104 242 K CB 0.615 33.090 32.500 -0.041 0.000 0.855 242 K HN 0.269 nan 8.250 nan 0.000 0.531 243 E N 0.952 121.107 120.200 -0.075 0.000 2.170 243 E HA -0.006 4.347 4.350 0.005 0.000 0.191 243 E C 1.902 178.433 176.600 -0.115 0.000 0.981 243 E CA 0.675 57.041 56.400 -0.057 0.000 0.830 243 E CB 0.010 29.703 29.700 -0.010 0.000 0.775 243 E HN 0.203 nan 8.360 nan 0.000 0.470 244 A N 2.042 124.752 122.820 -0.184 0.000 1.917 244 A HA -0.270 4.053 4.320 0.005 0.000 0.219 244 A C 2.076 179.407 177.584 -0.423 0.000 1.182 244 A CA 1.708 53.464 52.037 -0.469 0.000 0.633 244 A CB -0.394 18.332 19.000 -0.455 0.000 0.819 244 A HN 0.051 nan 8.150 nan 0.000 0.448 245 K N -0.644 119.610 120.400 -0.244 0.000 2.147 245 K HA -0.016 4.308 4.320 0.005 0.000 0.205 245 K C 1.734 178.243 176.600 -0.151 0.000 1.049 245 K CA 1.240 57.422 56.287 -0.176 0.000 0.936 245 K CB -0.222 32.210 32.500 -0.114 0.000 0.722 245 K HN 0.534 nan 8.250 nan 0.000 0.446 246 L N -0.759 120.383 121.223 -0.134 0.000 2.209 246 L HA 0.033 4.377 4.340 0.005 0.000 0.207 246 L C 2.286 179.090 176.870 -0.111 0.000 1.094 246 L CA 0.743 55.524 54.840 -0.098 0.000 0.790 246 L CB -0.120 41.901 42.059 -0.062 0.000 0.932 246 L HN 0.159 nan 8.230 nan 0.000 0.447 247 A N -0.381 122.351 122.820 -0.146 0.000 2.044 247 A HA 0.073 4.396 4.320 0.005 0.000 0.213 247 A C 1.503 179.012 177.584 -0.124 0.000 1.169 247 A CA 0.468 52.448 52.037 -0.095 0.000 0.724 247 A CB -0.190 18.825 19.000 0.024 0.000 0.840 247 A HN 0.398 nan 8.150 nan 0.000 0.463 248 S N -0.178 115.345 115.700 -0.296 0.000 2.634 248 S HA 0.570 5.043 4.470 0.005 0.000 0.261 248 S C -0.295 174.227 174.600 -0.130 0.000 1.271 248 S CA -0.336 57.731 58.200 -0.222 0.000 0.985 248 S CB 0.750 63.715 63.200 -0.392 0.000 0.968 248 S HN 0.330 nan 8.310 nan 0.000 0.568 249 K N 0.490 120.855 120.400 -0.059 0.000 2.525 249 K HA 0.438 4.761 4.320 0.005 0.000 0.254 249 K C -3.217 173.460 176.600 0.128 0.000 0.934 249 K CA -1.972 54.304 56.287 -0.018 0.000 0.802 249 K CB 2.095 34.483 32.500 -0.186 0.000 1.295 249 K HN 0.350 nan 8.250 nan 0.000 0.433 250 P HA -0.011 nan 4.420 nan 0.000 0.265 250 P C 0.576 177.937 177.300 0.101 0.000 1.193 250 P CA 0.875 64.012 63.100 0.062 0.000 0.765 250 P CB 0.519 32.234 31.700 0.024 0.000 0.823 251 G N 1.022 109.781 108.800 -0.069 0.000 2.159 251 G HA2 -0.240 3.723 3.960 0.005 0.000 0.256 251 G HA3 -0.240 3.723 3.960 0.005 0.000 0.256 251 G C -0.255 174.330 174.900 -0.525 0.000 0.977 251 G CA -0.455 44.478 45.100 -0.277 0.000 0.652 251 G HN 0.401 nan 8.290 nan 0.000 0.531 252 F N 0.257 120.092 119.950 -0.193 0.000 2.507 252 F HA 0.629 5.160 4.527 0.006 0.000 0.325 252 F C 0.818 176.459 175.800 -0.266 0.000 1.116 252 F CA -1.385 56.499 58.000 -0.193 0.000 0.930 252 F CB 1.295 40.223 39.000 -0.120 0.000 1.146 252 F HN -0.031 nan 8.300 nan 0.000 0.447 253 I N 3.839 124.300 120.570 -0.181 0.000 2.742 253 I HA -0.124 4.049 4.170 0.005 0.000 0.287 253 I C -0.528 175.549 176.117 -0.067 0.000 1.186 253 I CA 0.295 61.460 61.300 -0.225 0.000 1.417 253 I CB -0.099 37.810 38.000 -0.151 0.000 1.377 253 I HN 0.492 nan 8.210 nan 0.000 0.556 254 Y N 8.620 128.815 120.300 -0.175 0.000 2.326 254 Y HA 0.637 5.190 4.550 0.005 0.000 0.337 254 Y C -0.500 175.219 175.900 -0.302 0.000 1.023 254 Y CA -0.864 57.143 58.100 -0.155 0.000 1.143 254 Y CB 0.847 39.286 38.460 -0.035 0.000 1.183 254 Y HN 0.464 nan 8.280 nan 0.000 0.485 255 M N 5.454 124.495 119.600 -0.931 0.000 2.530 255 M HA 0.273 4.757 4.480 0.005 0.000 0.307 255 M C -1.024 174.795 176.300 -0.801 0.000 1.161 255 M CA -0.684 53.966 55.300 -1.083 0.000 0.903 255 M CB 2.304 34.187 32.600 -1.196 0.000 1.711 255 M HN 0.730 nan 8.290 nan 0.000 0.451 256 D N -0.188 120.021 120.400 -0.318 0.000 2.712 256 D HA 0.231 4.875 4.640 0.005 0.000 0.300 256 D C -0.794 175.574 176.300 0.113 0.000 1.521 256 D CA -0.098 53.820 54.000 -0.136 0.000 0.790 256 D CB 0.609 41.357 40.800 -0.087 0.000 1.155 256 D HN 0.343 nan 8.370 nan 0.000 0.456 257 S N -0.067 115.790 115.700 0.262 0.000 2.536 257 S HA 0.346 4.819 4.470 0.005 0.000 0.271 257 S C 0.652 175.336 174.600 0.140 0.000 1.134 257 S CA -0.636 57.704 58.200 0.233 0.000 0.897 257 S CB 1.539 64.918 63.200 0.299 0.000 1.094 257 S HN 0.157 nan 8.310 nan 0.000 0.473 258 M N 3.670 123.276 119.600 0.010 0.000 2.106 258 M HA -0.027 4.456 4.480 0.005 0.000 0.259 258 M C 1.863 178.013 176.300 -0.250 0.000 1.068 258 M CA 2.636 57.822 55.300 -0.190 0.000 1.100 258 M CB -0.889 31.539 32.600 -0.286 0.000 1.351 258 M HN 0.879 nan 8.290 nan 0.000 0.404 259 G N -0.188 108.599 108.800 -0.022 0.000 2.503 259 G HA2 -0.274 3.689 3.960 0.005 0.000 0.221 259 G HA3 -0.274 3.689 3.960 0.005 0.000 0.221 259 G C 1.061 175.964 174.900 0.005 0.000 1.131 259 G CA 1.022 46.185 45.100 0.105 0.000 0.756 259 G HN 0.508 nan 8.290 nan 0.000 0.572 260 F N 1.228 121.198 119.950 0.033 0.000 2.333 260 F HA 0.130 4.661 4.527 0.005 0.000 0.300 260 F C 2.485 178.279 175.800 -0.011 0.000 1.083 260 F CA 0.907 58.926 58.000 0.031 0.000 1.395 260 F CB 0.025 39.015 39.000 -0.017 0.000 1.056 260 F HN 0.221 nan 8.300 nan 0.000 0.529 261 G N -1.614 107.198 108.800 0.020 0.000 2.865 261 G HA2 0.015 3.978 3.960 0.005 0.000 0.204 261 G HA3 0.015 3.978 3.960 0.005 0.000 0.204 261 G C 1.419 176.178 174.900 -0.235 0.000 1.140 261 G CA -0.085 44.921 45.100 -0.158 0.000 0.842 261 G HN -0.032 nan 8.290 nan 0.000 0.631 262 M N 2.065 121.437 119.600 -0.380 0.000 2.630 262 M HA 0.103 4.586 4.480 0.005 0.000 0.254 262 M C 2.184 178.413 176.300 -0.118 0.000 1.092 262 M CA 0.579 55.645 55.300 -0.390 0.000 1.087 262 M CB -0.364 31.796 32.600 -0.734 0.000 1.453 262 M HN 0.270 nan 8.290 nan 0.000 0.509 263 G N -0.728 108.085 108.800 0.021 0.000 3.233 263 G HA2 0.121 4.085 3.960 0.005 0.000 0.227 263 G HA3 0.121 4.085 3.960 0.005 0.000 0.227 263 G C 0.151 175.198 174.900 0.245 0.000 1.175 263 G CA -0.240 44.996 45.100 0.228 0.000 0.781 263 G HN 0.360 nan 8.290 nan 0.000 0.542 264 C N -0.225 119.156 119.300 0.135 0.000 2.349 264 C HA 0.791 5.254 4.460 0.005 0.000 0.361 264 C C 0.492 175.551 174.990 0.114 0.000 1.189 264 C CA -0.352 58.755 59.018 0.149 0.000 2.155 264 C CB 1.615 29.432 27.740 0.128 0.000 2.336 264 C HN 0.287 nan 8.230 nan 0.000 0.540 265 S N -0.090 115.685 115.700 0.124 0.000 2.607 265 S HA 0.823 5.297 4.470 0.005 0.000 0.303 265 S C -0.487 174.176 174.600 0.105 0.000 1.086 265 S CA -0.495 57.766 58.200 0.101 0.000 0.995 265 S CB 1.257 64.510 63.200 0.088 0.000 1.084 265 S HN 1.014 nan 8.310 nan 0.000 0.507 266 C N 0.869 120.234 119.300 0.107 0.000 3.236 266 C HA 0.875 5.339 4.460 0.005 0.000 0.312 266 C C -1.174 173.899 174.990 0.137 0.000 1.374 266 C CA -1.111 57.998 59.018 0.150 0.000 1.455 266 C CB 0.113 27.974 27.740 0.203 0.000 1.834 266 C HN 0.776 nan 8.230 nan 0.000 0.460 267 L N 1.571 122.915 121.223 0.202 0.000 2.296 267 L HA 0.660 5.004 4.340 0.005 0.000 0.286 267 L C -0.316 176.750 176.870 0.327 0.000 1.023 267 L CA 0.299 55.268 54.840 0.216 0.000 0.812 267 L CB 1.097 43.276 42.059 0.201 0.000 1.223 267 L HN 0.909 nan 8.230 nan 0.000 0.421 268 Q N 3.688 123.650 119.800 0.270 0.000 2.394 268 Q HA 0.789 5.132 4.340 0.005 0.000 0.273 268 Q C -1.594 174.581 176.000 0.292 0.000 1.089 268 Q CA -0.982 54.992 55.803 0.285 0.000 0.812 268 Q CB 3.030 31.890 28.738 0.204 0.000 1.353 268 Q HN 0.552 nan 8.270 nan 0.000 0.438 269 V N 1.151 121.274 119.914 0.349 0.000 2.686 269 V HA 0.510 4.633 4.120 0.005 0.000 0.306 269 V C -0.652 175.500 176.094 0.097 0.000 1.065 269 V CA -0.721 61.726 62.300 0.245 0.000 0.894 269 V CB 2.095 34.162 31.823 0.407 0.000 1.004 269 V HN 0.791 nan 8.190 nan 0.000 0.424 270 T N 4.895 119.372 114.554 -0.128 0.000 2.829 270 T HA 0.796 5.149 4.350 0.005 0.000 0.280 270 T C -0.971 173.571 174.700 -0.263 0.000 0.999 270 T CA -0.192 61.878 62.100 -0.050 0.000 0.983 270 T CB 1.041 69.930 68.868 0.035 0.000 0.968 270 T HN 0.339 nan 8.240 nan 0.000 0.446 271 F N 1.422 121.536 119.950 0.274 0.000 2.565 271 F HA 0.490 5.020 4.527 0.006 0.000 0.313 271 F C 0.202 176.139 175.800 0.230 0.000 1.091 271 F CA -1.065 57.105 58.000 0.284 0.000 0.915 271 F CB 2.201 41.303 39.000 0.170 0.000 1.208 271 F HN 0.379 nan 8.300 nan 0.000 0.453 272 Q N 2.378 122.427 119.800 0.415 0.000 2.290 272 Q HA 0.786 5.130 4.340 0.005 0.000 0.259 272 Q C -1.182 174.982 176.000 0.273 0.000 0.941 272 Q CA -0.727 55.259 55.803 0.305 0.000 0.912 272 Q CB 1.728 30.643 28.738 0.294 0.000 1.244 272 Q HN 0.854 nan 8.270 nan 0.000 0.441 273 A N 4.811 127.778 122.820 0.246 0.000 2.282 273 A HA 0.503 4.826 4.320 0.005 0.000 0.319 273 A C -2.060 175.632 177.584 0.179 0.000 1.121 273 A CA -1.654 50.503 52.037 0.201 0.000 0.836 273 A CB 0.430 19.562 19.000 0.220 0.000 1.146 273 A HN 0.775 nan 8.150 nan 0.000 0.494 274 P HA -0.095 nan 4.420 nan 0.000 0.219 274 P C -0.216 177.165 177.300 0.133 0.000 1.146 274 P CA 1.943 65.106 63.100 0.104 0.000 0.808 274 P CB 0.004 31.737 31.700 0.055 0.000 0.779 275 N N -4.124 114.665 118.700 0.149 0.000 3.261 275 N HA 0.084 4.827 4.740 0.005 0.000 0.248 275 N C 0.272 175.825 175.510 0.072 0.000 1.498 275 N CA -0.815 52.318 53.050 0.138 0.000 0.884 275 N CB -0.323 38.197 38.487 0.056 0.000 1.428 275 N HN -0.261 nan 8.380 nan 0.000 0.517 276 I N -0.249 120.182 120.570 -0.231 0.000 2.264 276 I HA -0.248 3.925 4.170 0.005 0.000 0.248 276 I C 0.826 176.886 176.117 -0.095 0.000 1.111 276 I CA 1.522 62.558 61.300 -0.440 0.000 1.382 276 I CB -0.177 37.155 38.000 -1.113 0.000 1.060 276 I HN 0.461 nan 8.210 nan 0.000 0.418 277 N N 0.872 119.531 118.700 -0.068 0.000 2.171 277 N HA -0.141 4.602 4.740 0.005 0.000 0.184 277 N C 1.740 177.296 175.510 0.077 0.000 1.021 277 N CA 0.924 53.967 53.050 -0.012 0.000 0.854 277 N CB -0.265 38.202 38.487 -0.032 0.000 0.994 277 N HN 0.234 nan 8.380 nan 0.000 0.426 278 K N 1.492 121.945 120.400 0.088 0.000 2.147 278 K HA 0.070 4.393 4.320 0.005 0.000 0.205 278 K C 1.889 178.631 176.600 0.237 0.000 1.049 278 K CA 0.654 57.034 56.287 0.155 0.000 0.936 278 K CB -0.596 31.966 32.500 0.103 0.000 0.722 278 K HN 0.153 nan 8.250 nan 0.000 0.446 279 A N 1.190 124.154 122.820 0.240 0.000 1.898 279 A HA -0.154 4.169 4.320 0.005 0.000 0.216 279 A C 2.187 179.982 177.584 0.352 0.000 1.181 279 A CA 1.303 53.543 52.037 0.338 0.000 0.620 279 A CB -0.318 18.947 19.000 0.441 0.000 0.819 279 A HN 0.267 nan 8.150 nan 0.000 0.442 280 R N -2.082 118.557 120.500 0.232 0.000 2.092 280 R HA -0.128 4.215 4.340 0.005 0.000 0.231 280 R C 2.157 178.552 176.300 0.159 0.000 1.119 280 R CA 1.591 57.718 56.100 0.045 0.000 0.970 280 R CB -0.548 29.683 30.300 -0.115 0.000 0.864 280 R HN 0.704 nan 8.270 nan 0.000 0.440 281 Y N 1.438 121.789 120.300 0.085 0.000 2.145 281 Y HA -0.214 4.339 4.550 0.005 0.000 0.286 281 Y C 2.029 177.973 175.900 0.074 0.000 1.145 281 Y CA 1.426 59.582 58.100 0.094 0.000 1.148 281 Y CB -0.255 38.251 38.460 0.077 0.000 0.981 281 Y HN 0.009 nan 8.280 nan 0.000 0.507 282 L N -0.440 120.785 121.223 0.003 0.000 2.056 282 L HA -0.132 4.211 4.340 0.005 0.000 0.207 282 L C 2.235 179.068 176.870 -0.063 0.000 1.078 282 L CA 1.921 56.687 54.840 -0.123 0.000 0.749 282 L CB -1.335 40.739 42.059 0.025 0.000 0.901 282 L HN 0.417 nan 8.230 nan 0.000 0.433 283 Y N 0.539 120.830 120.300 -0.014 0.000 2.097 283 Y HA -0.306 4.247 4.550 0.005 0.000 0.282 283 Y C 2.246 178.146 175.900 -0.001 0.000 1.152 283 Y CA 2.223 60.347 58.100 0.040 0.000 1.136 283 Y CB -0.381 38.142 38.460 0.104 0.000 0.975 283 Y HN 0.299 nan 8.280 nan 0.000 0.498 284 D N 0.227 120.744 120.400 0.195 0.000 2.116 284 D HA -0.218 4.425 4.640 0.005 0.000 0.193 284 D C 2.242 178.476 176.300 -0.110 0.000 0.998 284 D CA 1.678 55.787 54.000 0.181 0.000 0.836 284 D CB -0.713 40.204 40.800 0.195 0.000 0.951 284 D HN 0.500 nan 8.370 nan 0.000 0.449 285 A N 0.012 122.621 122.820 -0.352 0.000 2.070 285 A HA -0.076 4.247 4.320 0.005 0.000 0.220 285 A C 2.162 179.617 177.584 -0.214 0.000 1.159 285 A CA 0.780 52.578 52.037 -0.398 0.000 0.656 285 A CB -0.479 18.163 19.000 -0.596 0.000 0.800 285 A HN 0.258 nan 8.150 nan 0.000 0.453 286 L N -0.986 120.112 121.223 -0.208 0.000 2.567 286 L HA 0.016 4.359 4.340 0.005 0.000 0.225 286 L C 2.072 178.980 176.870 0.063 0.000 1.119 286 L CA -0.100 54.655 54.840 -0.140 0.000 0.871 286 L CB 0.039 41.974 42.059 -0.206 0.000 1.036 286 L HN 0.185 nan 8.230 nan 0.000 0.459 287 V N 0.535 120.441 119.914 -0.014 0.000 2.255 287 V HA -0.316 3.807 4.120 0.005 0.000 0.247 287 V C 2.119 178.228 176.094 0.025 0.000 1.051 287 V CA 2.315 64.588 62.300 -0.046 0.000 1.018 287 V CB -0.444 31.355 31.823 -0.041 0.000 0.641 287 V HN 0.519 nan 8.190 nan 0.000 0.445 288 N N -0.794 117.939 118.700 0.056 0.000 2.463 288 N HA 0.014 4.757 4.740 0.005 0.000 0.181 288 N C 1.392 176.937 175.510 0.060 0.000 1.078 288 N CA 0.578 53.643 53.050 0.026 0.000 0.902 288 N CB -0.235 38.216 38.487 -0.060 0.000 0.970 288 N HN 0.463 nan 8.380 nan 0.000 0.451 289 F N 0.468 120.415 119.950 -0.005 0.000 2.269 289 F HA -0.060 4.470 4.527 0.005 0.000 0.301 289 F C 2.275 178.098 175.800 0.039 0.000 1.082 289 F CA 0.833 58.844 58.000 0.019 0.000 1.360 289 F CB -0.321 38.579 39.000 -0.167 0.000 1.041 289 F HN 0.088 nan 8.300 nan 0.000 0.512 290 A N 1.183 124.090 122.820 0.145 0.000 1.851 290 A HA -0.167 4.156 4.320 0.005 0.000 0.216 290 A C -0.055 177.402 177.584 -0.213 0.000 1.195 290 A CA 1.772 53.706 52.037 -0.170 0.000 0.622 290 A CB -2.127 16.669 19.000 -0.339 0.000 0.831 290 A HN 0.196 nan 8.150 nan 0.000 0.444 291 P HA -0.118 nan 4.420 nan 0.000 0.218 291 P C 1.250 178.422 177.300 -0.214 0.000 1.149 291 P CA 0.971 63.971 63.100 -0.168 0.000 0.817 291 P CB -0.152 31.522 31.700 -0.044 0.000 0.785 292 I N -0.671 119.752 120.570 -0.244 0.000 2.202 292 I HA -0.181 3.993 4.170 0.005 0.000 0.242 292 I C 2.556 178.574 176.117 -0.164 0.000 1.091 292 I CA 1.600 62.658 61.300 -0.404 0.000 1.368 292 I CB -0.953 36.749 38.000 -0.496 0.000 1.058 292 I HN -0.150 nan 8.210 nan 0.000 0.410 293 M N -0.971 118.606 119.600 -0.038 0.000 2.254 293 M HA -0.089 4.394 4.480 0.005 0.000 0.265 293 M C 2.284 178.698 176.300 0.189 0.000 1.066 293 M CA 1.269 56.661 55.300 0.153 0.000 1.123 293 M CB -1.247 31.381 32.600 0.047 0.000 1.388 293 M HN 0.243 nan 8.290 nan 0.000 0.425 294 L N 1.040 122.258 121.223 -0.008 0.000 1.994 294 L HA -0.084 4.259 4.340 0.005 0.000 0.208 294 L C 2.498 179.383 176.870 0.025 0.000 1.071 294 L CA 2.340 57.175 54.840 -0.008 0.000 0.745 294 L CB -1.121 40.841 42.059 -0.161 0.000 0.892 294 L HN 0.230 nan 8.230 nan 0.000 0.431 295 A N -0.824 121.984 122.820 -0.021 0.000 1.883 295 A HA -0.292 4.032 4.320 0.005 0.000 0.217 295 A C 2.312 179.926 177.584 0.049 0.000 1.186 295 A CA 2.034 54.077 52.037 0.009 0.000 0.624 295 A CB -1.333 17.631 19.000 -0.059 0.000 0.822 295 A HN 0.616 nan 8.150 nan 0.000 0.444 296 F N 2.068 121.974 119.950 -0.072 0.000 2.126 296 F HA -0.171 4.360 4.527 0.005 0.000 0.299 296 F C 2.377 178.165 175.800 -0.021 0.000 1.096 296 F CA 2.146 60.099 58.000 -0.078 0.000 1.255 296 F CB -0.277 38.683 39.000 -0.067 0.000 0.997 296 F HN 0.267 nan 8.300 nan 0.000 0.479 297 S N 0.402 116.052 115.700 -0.082 0.000 2.605 297 S HA 0.456 4.929 4.470 0.005 0.000 0.217 297 S C 0.914 175.511 174.600 -0.005 0.000 0.958 297 S CA -0.114 58.044 58.200 -0.071 0.000 0.919 297 S CB -1.128 62.280 63.200 0.348 0.000 0.780 297 S HN 0.506 nan 8.310 nan 0.000 0.507 298 A N 1.053 123.860 122.820 -0.023 0.000 2.600 298 A HA 0.433 4.756 4.320 0.005 0.000 0.244 298 A C 1.036 178.586 177.584 -0.056 0.000 1.016 298 A CA 0.628 52.662 52.037 -0.006 0.000 0.778 298 A CB -0.431 18.574 19.000 0.008 0.000 0.920 298 A HN 1.362 nan 8.150 nan 0.000 0.513 299 A N 2.022 124.807 122.820 -0.057 0.000 2.622 299 A HA 0.603 4.926 4.320 0.005 0.000 0.283 299 A C 0.610 178.095 177.584 -0.165 0.000 0.998 299 A CA 0.671 52.594 52.037 -0.189 0.000 0.985 299 A CB -0.070 18.827 19.000 -0.172 0.000 1.236 299 A HN 2.224 nan 8.150 nan 0.000 0.559 300 A N 1.361 124.148 122.820 -0.054 0.000 3.030 300 A HA 0.678 5.001 4.320 0.005 0.000 0.335 300 A C -2.216 175.342 177.584 -0.044 0.000 1.089 300 A CA -1.002 50.996 52.037 -0.065 0.000 0.807 300 A CB 0.584 19.614 19.000 0.049 0.000 1.099 300 A HN 0.086 nan 8.150 nan 0.000 0.474 301 P HA 0.339 nan 4.420 nan 0.000 0.268 301 P C 0.083 177.384 177.300 0.002 0.000 1.329 301 P CA 0.528 63.643 63.100 0.026 0.000 0.899 301 P CB 0.597 32.312 31.700 0.025 0.000 1.378 302 A N -0.137 122.563 122.820 -0.201 0.000 2.455 302 A HA 0.734 5.057 4.320 0.005 0.000 0.300 302 A C -1.578 175.691 177.584 -0.526 0.000 1.040 302 A CA -0.387 51.555 52.037 -0.158 0.000 0.697 302 A CB 1.123 20.050 19.000 -0.122 0.000 1.265 302 A HN -0.062 nan 8.150 nan 0.000 0.407 303 F N 1.026 121.042 119.950 0.109 0.000 2.569 303 F HA 0.577 5.107 4.527 0.005 0.000 0.312 303 F C 0.709 176.574 175.800 0.109 0.000 1.109 303 F CA -0.636 57.420 58.000 0.093 0.000 0.919 303 F CB 2.341 41.367 39.000 0.043 0.000 1.211 303 F HN 0.737 nan 8.300 nan 0.000 0.446 304 K N 2.299 122.839 120.400 0.233 0.000 3.490 304 K HA -0.220 4.104 4.320 0.005 0.000 0.273 304 K C 0.875 177.490 176.600 0.026 0.000 0.916 304 K CA 0.881 57.252 56.287 0.141 0.000 0.718 304 K CB -1.233 31.270 32.500 0.004 0.000 1.477 304 K HN 1.364 nan 8.250 nan 0.000 0.452 305 G N -1.170 107.588 108.800 -0.070 0.000 2.168 305 G HA2 -0.290 3.674 3.960 0.005 0.000 0.263 305 G HA3 -0.290 3.674 3.960 0.005 0.000 0.263 305 G C -0.367 174.349 174.900 -0.307 0.000 0.977 305 G CA 0.678 45.633 45.100 -0.243 0.000 0.659 305 G HN 0.436 nan 8.290 nan 0.000 0.533 306 W N -0.350 120.960 121.300 0.018 0.000 2.785 306 W HA 0.710 5.373 4.660 0.005 0.000 0.333 306 W C 0.466 177.026 176.519 0.068 0.000 1.062 306 W CA -1.292 56.088 57.345 0.059 0.000 1.233 306 W CB 1.055 30.557 29.460 0.070 0.000 1.413 306 W HN 0.012 nan 8.180 nan 0.000 0.489 307 L N 3.480 124.918 121.223 0.359 0.000 2.455 307 L HA 0.386 4.730 4.340 0.005 0.000 0.272 307 L C 0.664 177.706 176.870 0.287 0.000 1.174 307 L CA -0.134 54.840 54.840 0.222 0.000 0.869 307 L CB 0.121 42.247 42.059 0.111 0.000 1.130 307 L HN 0.579 nan 8.230 nan 0.000 0.474 308 A N 2.400 125.361 122.820 0.234 0.000 2.311 308 A HA 0.338 4.661 4.320 0.005 0.000 0.334 308 A C -0.151 177.560 177.584 0.211 0.000 1.139 308 A CA -0.635 51.548 52.037 0.242 0.000 0.830 308 A CB 0.766 19.981 19.000 0.358 0.000 1.234 308 A HN 0.674 nan 8.150 nan 0.000 0.483 309 D N 0.888 121.393 120.400 0.175 0.000 3.085 309 D HA 0.234 4.877 4.640 0.005 0.000 0.243 309 D C 0.063 176.473 176.300 0.183 0.000 1.232 309 D CA 0.573 54.678 54.000 0.176 0.000 0.913 309 D CB -0.347 40.510 40.800 0.095 0.000 1.108 309 D HN 0.601 nan 8.370 nan 0.000 0.468 310 Q N -1.788 118.144 119.800 0.220 0.000 2.702 310 Q HA 0.388 4.731 4.340 0.005 0.000 0.289 310 Q C -1.184 174.968 176.000 0.253 0.000 0.923 310 Q CA -0.753 55.208 55.803 0.264 0.000 0.787 310 Q CB 0.923 29.845 28.738 0.307 0.000 1.476 310 Q HN -0.313 nan 8.270 nan 0.000 0.402 311 D N -0.069 120.467 120.400 0.227 0.000 2.520 311 D HA 0.223 4.866 4.640 0.005 0.000 0.223 311 D C -0.155 176.232 176.300 0.144 0.000 1.186 311 D CA 0.606 54.700 54.000 0.157 0.000 0.821 311 D CB 1.712 42.578 40.800 0.110 0.000 1.072 311 D HN 0.460 nan 8.370 nan 0.000 0.518 312 V N -1.281 118.746 119.914 0.188 0.000 3.141 312 V HA 0.551 4.674 4.120 0.005 0.000 0.312 312 V C 0.950 177.232 176.094 0.313 0.000 1.157 312 V CA -0.994 61.400 62.300 0.157 0.000 1.041 312 V CB 2.557 34.371 31.823 -0.014 0.000 1.071 312 V HN -0.052 nan 8.190 nan 0.000 0.441 313 R N 0.385 121.070 120.500 0.309 0.000 2.280 313 R HA 0.056 4.399 4.340 0.005 0.000 0.195 313 R C 1.631 178.070 176.300 0.231 0.000 0.935 313 R CA 0.558 56.873 56.100 0.359 0.000 1.033 313 R CB -0.084 30.380 30.300 0.273 0.000 0.964 313 R HN 0.927 nan 8.270 nan 0.000 0.489 314 W N 4.325 125.690 121.300 0.108 0.000 2.317 314 W HA -0.271 4.393 4.660 0.006 0.000 0.318 314 W C 1.085 177.707 176.519 0.173 0.000 1.227 314 W CA 2.498 59.934 57.345 0.153 0.000 1.269 314 W CB -0.322 29.216 29.460 0.130 0.000 1.155 314 W HN 0.328 nan 8.180 nan 0.000 0.484 315 N N 0.670 119.688 118.700 0.530 0.000 2.289 315 N HA -0.170 4.573 4.740 0.005 0.000 0.184 315 N C 1.503 176.926 175.510 -0.145 0.000 1.016 315 N CA 2.143 55.270 53.050 0.128 0.000 0.872 315 N CB -1.272 37.196 38.487 -0.032 0.000 0.973 315 N HN 0.137 nan 8.380 nan 0.000 0.433 316 V N 1.672 121.475 119.914 -0.186 0.000 2.358 316 V HA -0.105 4.018 4.120 0.005 0.000 0.246 316 V C 2.453 178.325 176.094 -0.370 0.000 1.047 316 V CA 1.189 63.308 62.300 -0.301 0.000 1.035 316 V CB -0.474 31.129 31.823 -0.368 0.000 0.658 316 V HN 0.262 nan 8.190 nan 0.000 0.452 317 I N 0.036 120.302 120.570 -0.506 0.000 2.361 317 I HA -0.206 3.967 4.170 0.005 0.000 0.251 317 I C 2.679 178.117 176.117 -1.133 0.000 1.133 317 I CA 1.666 62.427 61.300 -0.898 0.000 1.413 317 I CB -0.721 36.530 38.000 -1.249 0.000 1.073 317 I HN 0.335 nan 8.210 nan 0.000 0.424 318 S N 1.309 116.478 115.700 -0.884 0.000 2.368 318 S HA -0.125 4.348 4.470 0.005 0.000 0.225 318 S C 2.068 176.494 174.600 -0.291 0.000 1.030 318 S CA 1.774 59.698 58.200 -0.459 0.000 0.999 318 S CB -0.540 62.535 63.200 -0.208 0.000 0.844 318 S HN 0.569 nan 8.310 nan 0.000 0.459 319 G N 0.118 108.749 108.800 -0.282 0.000 2.464 319 G HA2 0.145 4.108 3.960 0.005 0.000 0.217 319 G HA3 0.145 4.108 3.960 0.005 0.000 0.217 319 G C 1.526 176.287 174.900 -0.231 0.000 1.138 319 G CA 0.674 45.647 45.100 -0.211 0.000 0.793 319 G HN 0.637 nan 8.290 nan 0.000 0.539 320 A N 0.347 122.978 122.820 -0.315 0.000 2.121 320 A HA 0.197 4.520 4.320 0.005 0.000 0.218 320 A C 1.930 179.330 177.584 -0.307 0.000 1.154 320 A CA 1.807 53.666 52.037 -0.297 0.000 0.679 320 A CB -0.227 18.558 19.000 -0.358 0.000 0.795 320 A HN 0.970 nan 8.150 nan 0.000 0.458 321 V N -3.188 116.535 119.914 -0.319 0.000 3.017 321 V HA 0.269 4.392 4.120 0.005 0.000 0.354 321 V C -0.381 175.660 176.094 -0.090 0.000 1.389 321 V CA -0.201 61.956 62.300 -0.239 0.000 1.163 321 V CB 0.059 31.629 31.823 -0.422 0.000 1.178 321 V HN 0.222 nan 8.190 nan 0.000 0.547 322 D N 3.302 123.642 120.400 -0.100 0.000 2.402 322 D HA 0.116 4.759 4.640 0.005 0.000 0.235 322 D C 0.937 177.205 176.300 -0.054 0.000 1.226 322 D CA 0.140 54.111 54.000 -0.049 0.000 0.918 322 D CB 0.976 41.737 40.800 -0.065 0.000 1.043 322 D HN 0.644 nan 8.370 nan 0.000 0.506 323 D N 2.583 122.961 120.400 -0.037 0.000 2.324 323 D HA -0.076 4.567 4.640 0.005 0.000 0.235 323 D C 0.113 176.365 176.300 -0.080 0.000 1.095 323 D CA -0.212 53.737 54.000 -0.086 0.000 0.871 323 D CB -0.249 40.490 40.800 -0.102 0.000 0.906 323 D HN 0.249 nan 8.370 nan 0.000 0.522 324 R N 1.002 121.476 120.500 -0.044 0.000 2.401 324 R HA 0.195 4.539 4.340 0.005 0.000 0.299 324 R C 0.609 176.887 176.300 -0.036 0.000 1.064 324 R CA -0.047 56.037 56.100 -0.025 0.000 1.000 324 R CB 0.557 30.851 30.300 -0.009 0.000 0.973 324 R HN 0.222 nan 8.270 nan 0.000 0.438 325 T N 0.912 115.453 114.554 -0.022 0.000 2.855 325 T HA 0.062 4.415 4.350 0.005 0.000 0.314 325 T C -1.707 172.965 174.700 -0.046 0.000 1.077 325 T CA -1.477 60.609 62.100 -0.023 0.000 1.095 325 T CB 0.764 69.643 68.868 0.019 0.000 0.987 325 T HN 0.288 nan 8.240 nan 0.000 0.546 326 P HA -0.104 nan 4.420 nan 0.000 0.217 326 P C 1.642 178.873 177.300 -0.115 0.000 1.148 326 P CA 0.940 63.993 63.100 -0.079 0.000 0.828 326 P CB 0.067 31.720 31.700 -0.079 0.000 0.783 327 K N 0.181 120.464 120.400 -0.195 0.000 2.032 327 K HA -0.165 4.158 4.320 0.005 0.000 0.209 327 K C 1.959 178.505 176.600 -0.089 0.000 1.048 327 K CA 1.593 57.735 56.287 -0.242 0.000 0.927 327 K CB -0.872 31.299 32.500 -0.547 0.000 0.712 327 K HN 0.314 nan 8.250 nan 0.000 0.441 328 E N 0.054 120.233 120.200 -0.035 0.000 2.204 328 E HA -0.117 4.236 4.350 0.005 0.000 0.195 328 E C 1.746 178.349 176.600 0.006 0.000 0.990 328 E CA 0.770 57.178 56.400 0.015 0.000 0.821 328 E CB 0.012 29.733 29.700 0.036 0.000 0.750 328 E HN 0.185 nan 8.360 nan 0.000 0.477 329 R N -0.379 120.110 120.500 -0.018 0.000 2.317 329 R HA 0.083 4.426 4.340 0.005 0.000 0.208 329 R C 0.785 177.073 176.300 -0.019 0.000 0.914 329 R CA 0.410 56.501 56.100 -0.016 0.000 1.060 329 R CB 0.451 30.734 30.300 -0.028 0.000 1.015 329 R HN 0.165 nan 8.270 nan 0.000 0.498 330 G N 1.664 110.448 108.800 -0.027 0.000 2.341 330 G HA2 -0.271 3.693 3.960 0.005 0.000 0.292 330 G HA3 -0.271 3.693 3.960 0.005 0.000 0.292 330 G C 0.107 174.987 174.900 -0.034 0.000 1.021 330 G CA 0.744 45.828 45.100 -0.026 0.000 0.905 330 G HN 0.299 nan 8.290 nan 0.000 0.508 331 V N -4.266 115.619 119.914 -0.048 0.000 3.141 331 V HA 0.986 5.109 4.120 0.005 0.000 0.312 331 V C 0.448 176.508 176.094 -0.057 0.000 1.157 331 V CA -0.790 61.482 62.300 -0.046 0.000 1.041 331 V CB 1.620 33.418 31.823 -0.042 0.000 1.071 331 V HN 1.685 nan 8.190 nan 0.000 0.441 332 A N 2.413 125.205 122.820 -0.046 0.000 2.351 332 A HA 0.764 5.087 4.320 0.005 0.000 0.257 332 A C -2.094 175.467 177.584 -0.038 0.000 1.087 332 A CA -1.304 50.706 52.037 -0.044 0.000 0.798 332 A CB -0.501 18.482 19.000 -0.029 0.000 1.033 332 A HN 0.882 nan 8.150 nan 0.000 0.488 333 P HA 0.097 nan 4.420 nan 0.000 0.269 333 P C 0.555 177.856 177.300 0.002 0.000 1.215 333 P CA -0.106 62.989 63.100 -0.009 0.000 0.780 333 P CB 0.530 32.237 31.700 0.011 0.000 0.898 334 L N 0.927 122.154 121.223 0.007 0.000 2.109 334 L HA -0.010 4.334 4.340 0.005 0.000 0.207 334 L C 1.059 177.945 176.870 0.028 0.000 1.086 334 L CA 1.330 56.173 54.840 0.005 0.000 0.760 334 L CB -0.336 41.721 42.059 -0.003 0.000 0.910 334 L HN 0.299 nan 8.230 nan 0.000 0.437 335 L N -0.303 120.957 121.223 0.061 0.000 2.462 335 L HA 0.255 4.598 4.340 0.005 0.000 0.255 335 L C -1.857 175.090 176.870 0.129 0.000 1.076 335 L CA -1.261 53.648 54.840 0.115 0.000 0.920 335 L CB 1.376 43.548 42.059 0.189 0.000 1.214 335 L HN -0.216 nan 8.230 nan 0.000 0.472 336 P HA -0.142 nan 4.420 nan 0.000 0.219 336 P C 1.227 178.549 177.300 0.036 0.000 1.146 336 P CA 1.116 64.246 63.100 0.049 0.000 0.808 336 P CB 0.246 31.961 31.700 0.025 0.000 0.779 337 K N -1.749 118.654 120.400 0.005 0.000 2.148 337 K HA -0.114 4.209 4.320 0.005 0.000 0.204 337 K C 1.818 178.291 176.600 -0.211 0.000 1.050 337 K CA 1.374 57.588 56.287 -0.121 0.000 0.942 337 K CB -0.330 32.047 32.500 -0.204 0.000 0.724 337 K HN 0.287 nan 8.250 nan 0.000 0.446 338 Y N 0.072 120.402 120.300 0.051 0.000 2.396 338 Y HA 0.068 4.620 4.550 0.005 0.000 0.292 338 Y C 1.165 177.113 175.900 0.079 0.000 1.128 338 Y CA 0.103 58.243 58.100 0.067 0.000 1.194 338 Y CB 0.191 38.691 38.460 0.066 0.000 1.124 338 Y HN -0.072 nan 8.280 nan 0.000 0.543 339 N N 1.884 120.717 118.700 0.222 0.000 2.602 339 N HA 0.031 4.774 4.740 0.005 0.000 0.238 339 N C -0.880 174.705 175.510 0.126 0.000 1.084 339 N CA -0.027 53.118 53.050 0.159 0.000 0.952 339 N CB 0.143 38.697 38.487 0.111 0.000 1.244 339 N HN 0.109 nan 8.380 nan 0.000 0.512 340 K N 2.704 123.193 120.400 0.149 0.000 2.382 340 K HA 0.006 4.329 4.320 0.005 0.000 0.286 340 K C 0.197 176.907 176.600 0.183 0.000 1.062 340 K CA 0.334 56.705 56.287 0.140 0.000 1.000 340 K CB -0.180 32.404 32.500 0.140 0.000 0.954 340 K HN 0.603 nan 8.250 nan 0.000 0.470 341 N N 2.913 121.689 118.700 0.127 0.000 2.863 341 N HA -0.244 4.500 4.740 0.005 0.000 0.245 341 N C 0.404 175.861 175.510 -0.089 0.000 1.001 341 N CA 0.556 53.675 53.050 0.114 0.000 0.901 341 N CB -0.791 37.894 38.487 0.330 0.000 1.124 341 N HN 0.951 nan 8.380 nan 0.000 0.582 342 G N -1.375 107.387 108.800 -0.063 0.000 2.143 342 G HA2 -0.328 3.635 3.960 0.005 0.000 0.249 342 G HA3 -0.328 3.635 3.960 0.005 0.000 0.249 342 G C 0.321 175.081 174.900 -0.233 0.000 0.981 342 G CA 0.337 45.333 45.100 -0.172 0.000 0.665 342 G HN 0.441 nan 8.290 nan 0.000 0.528 343 F N 1.442 121.434 119.950 0.069 0.000 2.693 343 F HA 0.391 4.921 4.527 0.006 0.000 0.303 343 F C 2.219 178.080 175.800 0.101 0.000 1.097 343 F CA 0.793 58.843 58.000 0.083 0.000 1.330 343 F CB 0.289 39.344 39.000 0.091 0.000 1.067 343 F HN 0.566 nan 8.300 nan 0.000 0.565 344 G N 1.119 110.043 108.800 0.207 0.000 2.684 344 G HA2 -0.373 3.590 3.960 0.005 0.000 0.332 344 G HA3 -0.373 3.590 3.960 0.005 0.000 0.332 344 G C 1.326 176.384 174.900 0.263 0.000 1.306 344 G CA 0.182 45.383 45.100 0.169 0.000 1.002 344 G HN 0.528 nan 8.290 nan 0.000 0.545 345 G N -0.310 108.638 108.800 0.246 0.000 3.383 345 G HA2 0.489 4.452 3.960 0.005 0.000 0.251 345 G HA3 0.489 4.452 3.960 0.005 0.000 0.251 345 G C 0.546 175.867 174.900 0.703 0.000 1.203 345 G CA 0.017 45.424 45.100 0.511 0.000 0.852 345 G HN 0.681 nan 8.290 nan 0.000 0.531 346 I N 1.933 122.785 120.570 0.471 0.000 2.496 346 I HA 0.245 4.418 4.170 0.005 0.000 0.285 346 I C 1.085 177.370 176.117 0.281 0.000 1.080 346 I CA -0.592 60.963 61.300 0.426 0.000 1.404 346 I CB 1.253 39.454 38.000 0.335 0.000 1.403 346 I HN 0.111 nan 8.210 nan 0.000 0.539 347 A N 5.964 128.905 122.820 0.203 0.000 2.520 347 A HA 0.009 4.332 4.320 0.005 0.000 0.245 347 A C 1.442 179.031 177.584 0.009 0.000 1.072 347 A CA -0.258 51.829 52.037 0.083 0.000 0.761 347 A CB 0.302 19.307 19.000 0.007 0.000 1.004 347 A HN 0.847 nan 8.150 nan 0.000 0.499 348 K N 2.184 122.572 120.400 -0.020 0.000 2.052 348 K HA -0.236 4.088 4.320 0.005 0.000 0.215 348 K C 1.144 177.684 176.600 -0.101 0.000 1.053 348 K CA 2.731 58.967 56.287 -0.085 0.000 0.934 348 K CB -0.283 32.182 32.500 -0.058 0.000 0.717 348 K HN 0.866 nan 8.250 nan 0.000 0.450 349 D N -0.315 120.046 120.400 -0.065 0.000 2.392 349 D HA -0.085 4.559 4.640 0.005 0.000 0.228 349 D C 1.052 177.322 176.300 -0.050 0.000 1.003 349 D CA 1.043 55.009 54.000 -0.057 0.000 0.917 349 D CB -0.128 40.645 40.800 -0.046 0.000 0.890 349 D HN 0.224 nan 8.370 nan 0.000 0.532 350 V N -4.661 115.221 119.914 -0.053 0.000 3.276 350 V HA 0.237 4.360 4.120 0.005 0.000 0.319 350 V C 1.572 177.637 176.094 -0.049 0.000 1.476 350 V CA -0.409 61.875 62.300 -0.027 0.000 1.097 350 V CB -0.292 31.538 31.823 0.012 0.000 0.988 350 V HN -0.091 nan 8.190 nan 0.000 0.473 351 Q N 1.965 121.667 119.800 -0.163 0.000 2.224 351 Q HA -0.140 4.203 4.340 0.005 0.000 0.203 351 Q C 1.844 177.727 176.000 -0.195 0.000 0.970 351 Q CA 1.813 57.406 55.803 -0.350 0.000 0.865 351 Q CB -0.096 28.100 28.738 -0.902 0.000 0.922 351 Q HN 0.929 nan 8.270 nan 0.000 0.445 352 D N 0.416 120.750 120.400 -0.112 0.000 2.310 352 D HA -0.157 4.486 4.640 0.005 0.000 0.212 352 D C 0.962 177.283 176.300 0.036 0.000 0.965 352 D CA 0.768 54.756 54.000 -0.019 0.000 0.879 352 D CB 0.029 40.819 40.800 -0.018 0.000 0.921 352 D HN 0.051 nan 8.370 nan 0.000 0.510 353 K N 0.654 121.078 120.400 0.039 0.000 2.444 353 K HA 0.152 4.475 4.320 0.005 0.000 0.193 353 K C 0.376 177.039 176.600 0.105 0.000 1.024 353 K CA -0.246 56.082 56.287 0.069 0.000 1.077 353 K CB 0.604 33.141 32.500 0.062 0.000 0.833 353 K HN 0.108 nan 8.250 nan 0.000 0.517 354 V N 3.161 123.160 119.914 0.141 0.000 2.521 354 V HA 0.081 4.204 4.120 0.005 0.000 0.286 354 V C 0.481 176.676 176.094 0.168 0.000 1.034 354 V CA -0.133 62.284 62.300 0.195 0.000 1.045 354 V CB 0.328 32.360 31.823 0.348 0.000 0.974 354 V HN 0.082 nan 8.190 nan 0.000 0.480 355 L N 4.531 125.837 121.223 0.138 0.000 2.352 355 L HA 0.547 4.891 4.340 0.005 0.000 0.269 355 L C 0.310 177.243 176.870 0.104 0.000 1.034 355 L CA -0.721 54.190 54.840 0.117 0.000 0.806 355 L CB 1.223 43.350 42.059 0.113 0.000 1.244 355 L HN 0.525 nan 8.230 nan 0.000 0.447 356 E N 2.040 122.294 120.200 0.090 0.000 2.259 356 E HA 0.387 4.740 4.350 0.005 0.000 0.281 356 E C -0.965 175.689 176.600 0.090 0.000 1.037 356 E CA -0.034 56.411 56.400 0.074 0.000 0.854 356 E CB 1.166 30.903 29.700 0.061 0.000 1.051 356 E HN 0.325 nan 8.360 nan 0.000 0.409 357 I N 5.638 126.258 120.570 0.084 0.000 2.418 357 I HA 0.187 4.360 4.170 0.005 0.000 0.287 357 I C -1.522 174.649 176.117 0.090 0.000 1.008 357 I CA -2.010 59.353 61.300 0.106 0.000 1.104 357 I CB 1.913 39.973 38.000 0.100 0.000 1.264 357 I HN 0.437 nan 8.210 nan 0.000 0.438 358 P HA -0.027 nan 4.420 nan 0.000 0.225 358 P C -0.180 177.133 177.300 0.022 0.000 1.156 358 P CA 1.091 64.238 63.100 0.079 0.000 0.787 358 P CB 0.402 32.182 31.700 0.134 0.000 0.802 359 K N -0.611 119.804 120.400 0.025 0.000 2.469 359 K HA 0.369 4.692 4.320 0.005 0.000 0.254 359 K C -0.197 176.426 176.600 0.039 0.000 0.939 359 K CA -0.754 55.522 56.287 -0.019 0.000 0.812 359 K CB 2.197 34.621 32.500 -0.126 0.000 1.301 359 K HN -0.237 nan 8.250 nan 0.000 0.433 360 S N 0.811 116.532 115.700 0.036 0.000 2.559 360 S HA -0.051 4.422 4.470 0.005 0.000 0.282 360 S C 1.314 175.988 174.600 0.123 0.000 1.336 360 S CA -0.047 58.194 58.200 0.068 0.000 1.037 360 S CB 0.453 63.688 63.200 0.059 0.000 0.853 360 S HN 0.697 nan 8.310 nan 0.000 0.523 361 R N 2.501 123.090 120.500 0.148 0.000 2.285 361 R HA -0.056 4.287 4.340 0.005 0.000 0.213 361 R C 0.236 176.733 176.300 0.327 0.000 1.068 361 R CA 0.888 57.096 56.100 0.180 0.000 1.004 361 R CB -0.364 30.028 30.300 0.155 0.000 0.873 361 R HN 0.693 nan 8.270 nan 0.000 0.467 362 Y N 2.337 122.765 120.300 0.214 0.000 2.491 362 Y HA 0.255 4.808 4.550 0.005 0.000 0.334 362 Y C -0.739 175.190 175.900 0.048 0.000 0.969 362 Y CA -0.290 57.899 58.100 0.148 0.000 1.241 362 Y CB 0.779 39.154 38.460 -0.142 0.000 1.105 362 Y HN 0.263 nan 8.280 nan 0.000 0.503 363 S N 1.782 117.600 115.700 0.196 0.000 2.615 363 S HA 0.410 4.883 4.470 0.005 0.000 0.268 363 S C -0.722 174.101 174.600 0.370 0.000 1.146 363 S CA -0.934 57.479 58.200 0.357 0.000 0.818 363 S CB 0.422 63.711 63.200 0.148 0.000 1.111 363 S HN 0.757 nan 8.310 nan 0.000 0.465 364 S N 0.491 116.352 115.700 0.267 0.000 2.566 364 S HA 0.382 4.856 4.470 0.005 0.000 0.280 364 S C 0.486 175.128 174.600 0.069 0.000 1.343 364 S CA -0.630 57.596 58.200 0.043 0.000 1.036 364 S CB -0.010 63.103 63.200 -0.145 0.000 0.866 364 S HN 1.240 nan 8.310 nan 0.000 0.526 365 V N 3.219 123.176 119.914 0.072 0.000 2.678 365 V HA -0.118 4.005 4.120 0.005 0.000 0.304 365 V C 0.898 177.131 176.094 0.232 0.000 1.086 365 V CA 0.986 63.363 62.300 0.128 0.000 1.246 365 V CB -0.529 31.280 31.823 -0.024 0.000 0.861 365 V HN 0.987 nan 8.190 nan 0.000 0.491 366 D N 3.751 124.293 120.400 0.237 0.000 2.213 366 D HA 0.206 4.849 4.640 0.005 0.000 0.205 366 D C 0.049 176.412 176.300 0.105 0.000 0.961 366 D CA 0.769 54.929 54.000 0.268 0.000 0.853 366 D CB 0.196 40.981 40.800 -0.024 0.000 0.967 366 D HN 0.422 nan 8.370 nan 0.000 0.496 367 L N 0.223 121.485 121.223 0.066 0.000 2.455 367 L HA 0.358 4.701 4.340 0.005 0.000 0.264 367 L C -0.958 175.939 176.870 0.045 0.000 0.968 367 L CA -1.039 53.824 54.840 0.039 0.000 0.827 367 L CB 2.056 44.180 42.059 0.108 0.000 1.317 367 L HN -0.177 nan 8.230 nan 0.000 0.407 368 F N 2.519 122.603 119.950 0.224 0.000 2.518 368 F HA 0.122 4.652 4.527 0.006 0.000 0.359 368 F C 1.335 177.123 175.800 -0.020 0.000 1.118 368 F CA -0.060 58.076 58.000 0.227 0.000 1.287 368 F CB 0.452 39.730 39.000 0.462 0.000 1.132 368 F HN 0.364 nan 8.300 nan 0.000 0.587 369 L N 2.067 123.304 121.223 0.024 0.000 2.270 369 L HA 0.181 4.524 4.340 0.005 0.000 0.210 369 L C 1.644 178.184 176.870 -0.549 0.000 1.104 369 L CA 0.601 55.236 54.840 -0.341 0.000 0.804 369 L CB -1.039 40.664 42.059 -0.593 0.000 0.937 369 L HN 0.974 nan 8.230 nan 0.000 0.450 370 G N 0.128 108.492 108.800 -0.726 0.000 2.569 370 G HA2 -0.106 3.858 3.960 0.005 0.000 0.259 370 G HA3 -0.106 3.858 3.960 0.005 0.000 0.259 370 G C 0.739 175.334 174.900 -0.509 0.000 1.263 370 G CA -0.070 44.204 45.100 -1.377 0.000 0.928 370 G HN 0.849 nan 8.290 nan 0.000 0.572 371 G N -2.548 106.043 108.800 -0.349 0.000 2.157 371 G HA2 0.227 4.191 3.960 0.005 0.000 0.239 371 G HA3 0.227 4.191 3.960 0.005 0.000 0.239 371 G C 0.684 175.579 174.900 -0.008 0.000 0.982 371 G CA 1.591 46.620 45.100 -0.119 0.000 0.650 371 G HN 2.674 nan 8.290 nan 0.000 0.527 372 S N -0.920 114.830 115.700 0.085 0.000 2.677 372 S HA 0.715 5.188 4.470 0.005 0.000 0.304 372 S C 1.220 175.887 174.600 0.110 0.000 1.108 372 S CA 0.095 58.381 58.200 0.144 0.000 0.944 372 S CB 1.836 65.245 63.200 0.349 0.000 1.127 372 S HN 0.687 nan 8.310 nan 0.000 0.511 373 K N -0.255 120.122 120.400 -0.038 0.000 2.147 373 K HA -0.032 4.291 4.320 0.005 0.000 0.205 373 K C 0.759 177.286 176.600 -0.121 0.000 1.049 373 K CA 1.517 57.695 56.287 -0.182 0.000 0.936 373 K CB -0.620 31.635 32.500 -0.410 0.000 0.722 373 K HN 0.478 nan 8.250 nan 0.000 0.446 374 F N 0.531 120.594 119.950 0.190 0.000 2.743 374 F HA 0.223 4.753 4.527 0.005 0.000 0.297 374 F C 0.728 176.508 175.800 -0.033 0.000 1.131 374 F CA -0.980 57.132 58.000 0.187 0.000 1.426 374 F CB -0.249 38.982 39.000 0.385 0.000 1.116 374 F HN -0.068 nan 8.300 nan 0.000 0.583 375 F N 1.855 121.681 119.950 -0.207 0.000 2.429 375 F HA 0.302 4.832 4.527 0.006 0.000 0.348 375 F C 0.082 175.585 175.800 -0.494 0.000 1.109 375 F CA -0.470 57.105 58.000 -0.708 0.000 1.232 375 F CB 0.340 39.059 39.000 -0.468 0.000 1.157 375 F HN -0.135 nan 8.300 nan 0.000 0.564 376 N N 4.929 122.553 118.700 -1.794 0.000 2.369 376 N HA 0.165 4.908 4.740 0.005 0.000 0.287 376 N C 0.282 174.586 175.510 -2.010 0.000 1.067 376 N CA -0.559 51.515 53.050 -1.626 0.000 0.888 376 N CB 1.812 39.474 38.487 -1.375 0.000 1.616 376 N HN 0.917 nan 8.380 nan 0.000 0.482 377 R N 1.055 120.801 120.500 -1.256 0.000 2.193 377 R HA -0.096 4.247 4.340 0.005 0.000 0.229 377 R C 1.508 177.567 176.300 -0.401 0.000 1.110 377 R CA 2.290 58.021 56.100 -0.616 0.000 0.988 377 R CB -0.150 30.073 30.300 -0.129 0.000 0.871 377 R HN 0.733 nan 8.270 nan 0.000 0.458 378 T N -2.000 112.250 114.554 -0.506 0.000 2.977 378 T HA -0.130 4.223 4.350 0.005 0.000 0.271 378 T C 1.304 175.908 174.700 -0.160 0.000 1.105 378 T CA 0.811 62.751 62.100 -0.267 0.000 1.116 378 T CB -0.334 68.408 68.868 -0.209 0.000 0.878 378 T HN 0.230 nan 8.240 nan 0.000 0.509 379 Y N 1.645 121.737 120.300 -0.347 0.000 2.352 379 Y HA 0.207 4.760 4.550 0.005 0.000 0.292 379 Y C 1.218 177.163 175.900 0.075 0.000 1.136 379 Y CA -0.696 57.197 58.100 -0.344 0.000 1.227 379 Y CB -0.928 37.279 38.460 -0.423 0.000 0.991 379 Y HN 0.241 nan 8.280 nan 0.000 0.545 380 N N 2.320 121.171 118.700 0.252 0.000 2.739 380 N HA -0.004 4.739 4.740 0.005 0.000 0.266 380 N C -0.190 175.358 175.510 0.063 0.000 1.168 380 N CA 0.213 53.376 53.050 0.188 0.000 1.055 380 N CB -0.058 38.566 38.487 0.228 0.000 1.393 380 N HN 0.419 nan 8.380 nan 0.000 0.514 381 D N -0.986 119.426 120.400 0.020 0.000 2.593 381 D HA 0.016 4.659 4.640 0.005 0.000 0.241 381 D C 0.170 176.407 176.300 -0.105 0.000 1.257 381 D CA -0.359 53.645 54.000 0.007 0.000 0.828 381 D CB -0.105 40.766 40.800 0.118 0.000 1.049 381 D HN 0.253 nan 8.370 nan 0.000 0.490 382 T N -2.779 111.652 114.554 -0.206 0.000 2.910 382 T HA 0.352 4.705 4.350 0.005 0.000 0.287 382 T C -0.085 174.559 174.700 -0.093 0.000 1.050 382 T CA -1.022 60.895 62.100 -0.304 0.000 1.011 382 T CB 1.440 69.707 68.868 -1.001 0.000 1.195 382 T HN -0.090 nan 8.240 nan 0.000 0.540 383 N N 0.689 119.412 118.700 0.039 0.000 2.406 383 N HA 0.268 5.011 4.740 0.005 0.000 0.265 383 N C -1.181 174.448 175.510 0.197 0.000 1.203 383 N CA -0.281 52.852 53.050 0.139 0.000 0.945 383 N CB -0.241 38.355 38.487 0.182 0.000 1.165 383 N HN 0.541 nan 8.380 nan 0.000 0.485 384 V N 6.115 126.098 119.914 0.115 0.000 2.454 384 V HA 0.312 4.435 4.120 0.005 0.000 0.267 384 V C -2.106 174.064 176.094 0.127 0.000 0.993 384 V CA -1.466 60.870 62.300 0.060 0.000 0.836 384 V CB 1.131 32.912 31.823 -0.070 0.000 1.055 384 V HN 0.593 nan 8.190 nan 0.000 0.452 385 P HA 0.233 nan 4.420 nan 0.000 0.265 385 P C -0.378 177.090 177.300 0.281 0.000 1.187 385 P CA 0.416 63.649 63.100 0.222 0.000 0.766 385 P CB 0.487 32.316 31.700 0.215 0.000 0.820 386 I N -1.251 119.435 120.570 0.192 0.000 2.934 386 I HA 0.552 4.725 4.170 0.005 0.000 0.306 386 I C -0.336 175.864 176.117 0.138 0.000 1.110 386 I CA -1.230 60.176 61.300 0.177 0.000 1.019 386 I CB 2.197 40.280 38.000 0.138 0.000 1.227 386 I HN 0.023 nan 8.210 nan 0.000 0.434 387 N N 3.154 121.934 118.700 0.133 0.000 2.439 387 N HA 0.114 4.857 4.740 0.005 0.000 0.243 387 N C 0.461 176.026 175.510 0.093 0.000 1.088 387 N CA 0.312 53.433 53.050 0.119 0.000 0.940 387 N CB 0.845 39.424 38.487 0.154 0.000 1.180 387 N HN 0.786 nan 8.380 nan 0.000 0.505 388 E N 2.490 122.741 120.200 0.084 0.000 2.110 388 E HA -0.211 4.142 4.350 0.005 0.000 0.193 388 E C 1.434 178.066 176.600 0.053 0.000 0.988 388 E CA 1.100 57.543 56.400 0.071 0.000 0.804 388 E CB 0.228 29.971 29.700 0.072 0.000 0.745 388 E HN 0.599 nan 8.360 nan 0.000 0.458 389 K N 0.672 121.102 120.400 0.049 0.000 2.063 389 K HA -0.165 4.158 4.320 0.005 0.000 0.208 389 K C 2.013 178.617 176.600 0.008 0.000 1.048 389 K CA 1.308 57.614 56.287 0.031 0.000 0.928 389 K CB 0.014 32.537 32.500 0.038 0.000 0.713 389 K HN -0.002 nan 8.250 nan 0.000 0.442 390 V N 1.746 121.663 119.914 0.005 0.000 2.307 390 V HA -0.255 3.868 4.120 0.005 0.000 0.245 390 V C 2.373 178.439 176.094 -0.046 0.000 1.045 390 V CA 1.575 63.839 62.300 -0.060 0.000 1.024 390 V CB -0.498 31.269 31.823 -0.093 0.000 0.651 390 V HN 0.354 nan 8.190 nan 0.000 0.449 391 L N 1.360 122.585 121.223 0.003 0.000 1.997 391 L HA -0.151 4.193 4.340 0.005 0.000 0.216 391 L C 2.389 179.267 176.870 0.013 0.000 1.074 391 L CA 2.645 57.494 54.840 0.014 0.000 0.763 391 L CB -1.356 40.729 42.059 0.044 0.000 0.890 391 L HN 0.304 nan 8.230 nan 0.000 0.434 392 G N -1.070 107.741 108.800 0.019 0.000 2.491 392 G HA2 -0.412 3.551 3.960 0.005 0.000 0.218 392 G HA3 -0.412 3.551 3.960 0.005 0.000 0.218 392 G C 1.743 176.634 174.900 -0.015 0.000 1.180 392 G CA 1.096 46.204 45.100 0.013 0.000 0.774 392 G HN 0.418 nan 8.290 nan 0.000 0.562 393 R N 0.292 120.770 120.500 -0.037 0.000 2.115 393 R HA 0.190 4.533 4.340 0.005 0.000 0.226 393 R C 2.464 178.706 176.300 -0.096 0.000 1.100 393 R CA 0.864 56.925 56.100 -0.065 0.000 0.980 393 R CB -0.531 29.723 30.300 -0.077 0.000 0.875 393 R HN 0.427 nan 8.270 nan 0.000 0.445 394 L N -0.310 120.851 121.223 -0.103 0.000 2.179 394 L HA -0.017 4.326 4.340 0.005 0.000 0.208 394 L C 2.068 178.871 176.870 -0.111 0.000 1.096 394 L CA 0.655 55.410 54.840 -0.142 0.000 0.779 394 L CB -0.310 41.668 42.059 -0.134 0.000 0.922 394 L HN 0.184 nan 8.230 nan 0.000 0.443 395 L N -0.739 120.451 121.223 -0.054 0.000 2.027 395 L HA -0.071 4.272 4.340 0.005 0.000 0.206 395 L C 0.600 177.446 176.870 -0.040 0.000 1.074 395 L CA 1.052 55.877 54.840 -0.024 0.000 0.745 395 L CB -0.020 42.057 42.059 0.030 0.000 0.898 395 L HN 0.200 nan 8.230 nan 0.000 0.433 396 E N 1.159 121.333 120.200 -0.042 0.000 2.267 396 E HA 0.312 4.665 4.350 0.005 0.000 0.248 396 E C -1.366 175.201 176.600 -0.055 0.000 0.899 396 E CA -0.156 56.219 56.400 -0.041 0.000 0.764 396 E CB 1.266 30.951 29.700 -0.025 0.000 1.227 396 E HN 0.402 nan 8.360 nan 0.000 0.421 397 N N -0.111 118.548 118.700 -0.069 0.000 2.927 397 N HA 0.171 4.914 4.740 0.005 0.000 0.248 397 N C -0.304 175.161 175.510 -0.076 0.000 1.443 397 N CA -0.723 52.279 53.050 -0.080 0.000 0.870 397 N CB 0.977 39.395 38.487 -0.114 0.000 1.444 397 N HN 0.026 nan 8.380 nan 0.000 0.519 398 D N -0.935 119.419 120.400 -0.077 0.000 2.349 398 D HA 0.096 4.739 4.640 0.005 0.000 0.214 398 D C 0.319 176.575 176.300 -0.073 0.000 1.063 398 D CA 0.236 54.200 54.000 -0.061 0.000 0.847 398 D CB 0.487 41.260 40.800 -0.044 0.000 0.933 398 D HN 0.522 nan 8.370 nan 0.000 0.513 399 K N 0.325 120.657 120.400 -0.114 0.000 2.306 399 K HA 0.333 4.656 4.320 0.005 0.000 0.200 399 K C 0.506 177.055 176.600 -0.085 0.000 1.083 399 K CA 0.560 56.770 56.287 -0.129 0.000 0.959 399 K CB 1.157 33.495 32.500 -0.270 0.000 0.994 399 K HN 0.066 nan 8.250 nan 0.000 0.492 400 A N 2.462 125.218 122.820 -0.106 0.000 2.770 400 A HA 0.254 4.577 4.320 0.005 0.000 0.295 400 A C -2.911 174.574 177.584 -0.165 0.000 1.256 400 A CA -1.053 50.927 52.037 -0.095 0.000 0.870 400 A CB 0.274 19.251 19.000 -0.040 0.000 1.451 400 A HN -0.124 nan 8.150 nan 0.000 0.505 401 P HA 0.395 nan 4.420 nan 0.000 0.271 401 P C -0.291 176.917 177.300 -0.153 0.000 1.220 401 P CA 0.246 63.272 63.100 -0.124 0.000 0.768 401 P CB 0.918 32.572 31.700 -0.076 0.000 0.848 402 L N 2.762 123.879 121.223 -0.176 0.000 2.352 402 L HA 0.364 4.707 4.340 0.005 0.000 0.269 402 L C 1.237 178.055 176.870 -0.086 0.000 1.034 402 L CA -1.039 53.684 54.840 -0.195 0.000 0.806 402 L CB 0.887 42.777 42.059 -0.282 0.000 1.244 402 L HN 0.431 nan 8.230 nan 0.000 0.447 403 D N -0.231 120.129 120.400 -0.067 0.000 2.361 403 D HA -0.135 4.509 4.640 0.005 0.000 0.239 403 D C 0.586 176.915 176.300 0.048 0.000 1.200 403 D CA -0.219 53.781 54.000 0.000 0.000 0.915 403 D CB 1.126 41.918 40.800 -0.013 0.000 1.170 403 D HN 0.566 nan 8.370 nan 0.000 0.444 404 Y N 0.556 120.841 120.300 -0.026 0.000 2.293 404 Y HA -0.173 4.380 4.550 0.006 0.000 0.291 404 Y C 1.718 177.625 175.900 0.011 0.000 1.137 404 Y CA 1.742 59.840 58.100 -0.002 0.000 1.202 404 Y CB 0.006 38.473 38.460 0.010 0.000 0.990 404 Y HN 0.339 nan 8.280 nan 0.000 0.537 405 D N -0.149 120.233 120.400 -0.030 0.000 2.149 405 D HA -0.144 4.499 4.640 0.005 0.000 0.201 405 D C 2.094 178.286 176.300 -0.179 0.000 0.972 405 D CA 1.056 54.976 54.000 -0.135 0.000 0.835 405 D CB -0.214 40.521 40.800 -0.110 0.000 0.966 405 D HN 0.360 nan 8.370 nan 0.000 0.476 406 L N 1.476 122.609 121.223 -0.150 0.000 2.027 406 L HA -0.067 4.276 4.340 0.005 0.000 0.206 406 L C 2.299 179.187 176.870 0.031 0.000 1.074 406 L CA 1.512 56.284 54.840 -0.114 0.000 0.745 406 L CB -0.807 41.211 42.059 -0.068 0.000 0.898 406 L HN -0.081 nan 8.230 nan 0.000 0.433 407 A N -0.718 122.102 122.820 0.001 0.000 1.908 407 A HA -0.306 4.017 4.320 0.005 0.000 0.218 407 A C 2.444 180.030 177.584 0.004 0.000 1.181 407 A CA 2.116 54.176 52.037 0.039 0.000 0.627 407 A CB -0.643 18.336 19.000 -0.035 0.000 0.818 407 A HN 0.468 nan 8.150 nan 0.000 0.445 408 K N -1.198 119.105 120.400 -0.161 0.000 2.103 408 K HA -0.262 4.062 4.320 0.005 0.000 0.207 408 K C 1.963 178.567 176.600 0.007 0.000 1.048 408 K CA 1.840 58.038 56.287 -0.148 0.000 0.930 408 K CB -0.315 31.991 32.500 -0.322 0.000 0.716 408 K HN 0.753 nan 8.250 nan 0.000 0.444 409 H N -0.790 118.207 119.070 -0.122 0.000 2.319 409 H HA -0.150 4.410 4.556 0.006 0.000 0.299 409 H C 1.503 176.794 175.328 -0.062 0.000 1.092 409 H CA 2.418 58.371 56.048 -0.158 0.000 1.302 409 H CB -0.189 29.318 29.762 -0.425 0.000 1.373 409 H HN 0.173 nan 8.280 nan 0.000 0.497 410 F N 0.416 120.400 119.950 0.057 0.000 2.163 410 F HA 0.080 4.610 4.527 0.006 0.000 0.297 410 F C 2.835 178.695 175.800 0.101 0.000 1.094 410 F CA 0.990 59.038 58.000 0.081 0.000 1.290 410 F CB -1.043 38.040 39.000 0.139 0.000 1.017 410 F HN 0.358 nan 8.300 nan 0.000 0.483 411 A N -0.686 122.259 122.820 0.209 0.000 1.986 411 A HA -0.308 4.015 4.320 0.005 0.000 0.220 411 A C 1.980 179.678 177.584 0.191 0.000 1.171 411 A CA 2.321 54.453 52.037 0.158 0.000 0.640 411 A CB -1.204 17.850 19.000 0.090 0.000 0.811 411 A HN 0.559 nan 8.150 nan 0.000 0.451 412 H N -0.297 118.818 119.070 0.076 0.000 2.372 412 H HA 0.111 4.671 4.556 0.006 0.000 0.301 412 H C 1.677 177.049 175.328 0.073 0.000 1.065 412 H CA 1.492 57.580 56.048 0.067 0.000 1.364 412 H CB -0.272 29.515 29.762 0.043 0.000 1.406 412 H HN 0.334 nan 8.280 nan 0.000 0.521 413 L N -0.490 120.683 121.223 -0.082 0.000 2.127 413 L HA -0.218 4.125 4.340 0.005 0.000 0.211 413 L C 1.287 178.104 176.870 -0.089 0.000 1.089 413 L CA 1.209 55.975 54.840 -0.122 0.000 0.757 413 L CB -0.475 41.608 42.059 0.040 0.000 0.899 413 L HN 0.366 nan 8.230 nan 0.000 0.434 414 Y N 0.113 120.384 120.300 -0.049 0.000 2.470 414 Y HA 0.046 4.599 4.550 0.005 0.000 0.302 414 Y C 1.985 177.875 175.900 -0.017 0.000 1.194 414 Y CA -0.017 58.080 58.100 -0.004 0.000 1.271 414 Y CB -0.463 38.032 38.460 0.058 0.000 1.092 414 Y HN 0.234 nan 8.280 nan 0.000 0.513 415 I N -2.304 118.271 120.570 0.007 0.000 3.428 415 I HA 0.099 4.272 4.170 0.005 0.000 0.286 415 I C 0.553 176.665 176.117 -0.008 0.000 1.287 415 I CA 0.204 61.514 61.300 0.017 0.000 1.396 415 I CB 0.014 38.018 38.000 0.007 0.000 1.062 415 I HN -0.179 nan 8.210 nan 0.000 0.471 416 R N 2.390 122.845 120.500 -0.075 0.000 2.536 416 R HA 0.379 4.722 4.340 0.005 0.000 0.279 416 R C -0.666 175.613 176.300 -0.034 0.000 1.001 416 R CA -0.668 55.395 56.100 -0.062 0.000 1.027 416 R CB 0.764 30.990 30.300 -0.124 0.000 1.096 416 R HN 0.128 nan 8.270 nan 0.000 0.502 417 D N 2.286 122.713 120.400 0.046 0.000 2.313 417 D HA 0.256 4.900 4.640 0.005 0.000 0.247 417 D C -2.143 174.207 176.300 0.083 0.000 1.094 417 D CA -1.545 52.526 54.000 0.118 0.000 0.925 417 D CB 0.554 41.547 40.800 0.323 0.000 1.188 417 D HN 0.049 nan 8.370 nan 0.000 0.430 418 P HA 0.005 nan 4.420 nan 0.000 0.267 418 P C 0.545 177.965 177.300 0.200 0.000 1.205 418 P CA -0.104 63.041 63.100 0.073 0.000 0.765 418 P CB 0.615 32.360 31.700 0.076 0.000 0.828 419 V N -0.051 119.947 119.914 0.139 0.000 3.253 419 V HA 0.400 4.523 4.120 0.005 0.000 0.320 419 V C 0.236 176.432 176.094 0.170 0.000 1.442 419 V CA -0.123 62.294 62.300 0.195 0.000 1.097 419 V CB 0.008 31.903 31.823 0.121 0.000 1.008 419 V HN 0.512 nan 8.190 nan 0.000 0.463 420 S N 0.521 116.291 115.700 0.116 0.000 2.599 420 S HA 0.641 5.114 4.470 0.005 0.000 0.269 420 S C -0.778 173.827 174.600 0.007 0.000 1.135 420 S CA 0.117 58.368 58.200 0.085 0.000 1.027 420 S CB 1.369 64.598 63.200 0.048 0.000 1.129 420 S HN 0.518 nan 8.310 nan 0.000 0.458 421 T N 5.173 119.769 114.554 0.071 0.000 3.071 421 T HA 0.493 4.846 4.350 0.005 0.000 0.311 421 T C -1.181 173.645 174.700 0.210 0.000 1.042 421 T CA -0.480 61.644 62.100 0.040 0.000 1.028 421 T CB 0.439 69.362 68.868 0.092 0.000 1.068 421 T HN 0.395 nan 8.240 nan 0.000 0.451 422 F N 1.969 121.926 119.950 0.012 0.000 2.399 422 F HA 0.368 4.899 4.527 0.006 0.000 0.342 422 F C 1.926 177.708 175.800 -0.029 0.000 1.106 422 F CA -1.636 56.361 58.000 -0.006 0.000 1.196 422 F CB 0.687 39.679 39.000 -0.013 0.000 1.163 422 F HN 0.766 nan 8.300 nan 0.000 0.547 423 E N 1.459 121.754 120.200 0.159 0.000 2.049 423 E HA -0.264 4.089 4.350 0.005 0.000 0.198 423 E C 1.291 177.906 176.600 0.024 0.000 1.007 423 E CA 2.059 58.480 56.400 0.035 0.000 0.809 423 E CB 0.189 29.898 29.700 0.015 0.000 0.749 423 E HN 0.683 nan 8.360 nan 0.000 0.450 424 E N 0.106 120.340 120.200 0.056 0.000 2.333 424 E HA -0.151 4.202 4.350 0.005 0.000 0.200 424 E C 1.632 178.258 176.600 0.043 0.000 1.010 424 E CA 0.776 57.201 56.400 0.042 0.000 0.841 424 E CB -0.035 29.694 29.700 0.048 0.000 0.757 424 E HN 0.358 nan 8.360 nan 0.000 0.508 425 L N -0.274 120.985 121.223 0.059 0.000 2.640 425 L HA 0.161 4.504 4.340 0.005 0.000 0.230 425 L C 1.543 178.419 176.870 0.010 0.000 1.123 425 L CA -0.128 54.711 54.840 -0.001 0.000 0.900 425 L CB 0.048 42.081 42.059 -0.043 0.000 1.146 425 L HN 0.135 nan 8.230 nan 0.000 0.484 426 L N -0.010 121.244 121.223 0.051 0.000 2.127 426 L HA -0.184 4.159 4.340 0.005 0.000 0.211 426 L C 0.271 177.345 176.870 0.341 0.000 1.089 426 L CA 1.362 56.286 54.840 0.140 0.000 0.757 426 L CB -0.328 41.628 42.059 -0.172 0.000 0.899 426 L HN 0.385 nan 8.230 nan 0.000 0.434 427 N N -0.328 118.477 118.700 0.174 0.000 2.417 427 N HA 0.364 5.107 4.740 0.005 0.000 0.274 427 N C -0.983 174.592 175.510 0.109 0.000 0.987 427 N CA -0.329 52.834 53.050 0.188 0.000 0.912 427 N CB 1.352 39.903 38.487 0.106 0.000 1.177 427 N HN 0.080 nan 8.380 nan 0.000 0.490 428 Q N 0.225 120.101 119.800 0.127 0.000 2.484 428 Q HA 0.286 4.630 4.340 0.005 0.000 0.285 428 Q C -1.465 174.561 176.000 0.043 0.000 1.097 428 Q CA -0.952 54.874 55.803 0.039 0.000 0.802 428 Q CB 1.982 30.699 28.738 -0.035 0.000 1.444 428 Q HN 0.411 nan 8.270 nan 0.000 0.429 429 D N 0.716 121.114 120.400 -0.003 0.000 2.441 429 D HA 0.085 4.728 4.640 0.005 0.000 0.221 429 D C 0.094 176.359 176.300 -0.058 0.000 1.156 429 D CA -0.035 53.944 54.000 -0.033 0.000 0.896 429 D CB 0.379 41.147 40.800 -0.054 0.000 1.028 429 D HN 0.371 nan 8.370 nan 0.000 0.509 430 N N 3.028 121.710 118.700 -0.031 0.000 2.430 430 N HA -0.142 4.601 4.740 0.005 0.000 0.186 430 N C 1.142 176.518 175.510 -0.222 0.000 1.032 430 N CA 0.709 53.758 53.050 -0.001 0.000 0.893 430 N CB 0.109 38.694 38.487 0.162 0.000 0.957 430 N HN 0.513 nan 8.380 nan 0.000 0.442 431 K N -0.518 119.581 120.400 -0.502 0.000 2.155 431 K HA -0.013 4.310 4.320 0.005 0.000 0.203 431 K C 1.764 178.191 176.600 -0.290 0.000 1.052 431 K CA 1.506 57.373 56.287 -0.701 0.000 0.948 431 K CB 0.143 32.295 32.500 -0.580 0.000 0.728 431 K HN 0.383 nan 8.250 nan 0.000 0.448 432 T N -4.094 110.357 114.554 -0.173 0.000 2.954 432 T HA 0.118 4.471 4.350 0.005 0.000 0.252 432 T C 0.729 175.389 174.700 -0.067 0.000 0.983 432 T CA -0.491 61.547 62.100 -0.103 0.000 0.941 432 T CB 0.498 69.313 68.868 -0.088 0.000 1.141 432 T HN -0.070 nan 8.240 nan 0.000 0.500 433 S N 1.590 117.256 115.700 -0.057 0.000 2.541 433 S HA 0.526 4.999 4.470 0.005 0.000 0.283 433 S C 0.733 175.335 174.600 0.003 0.000 1.196 433 S CA -0.334 57.844 58.200 -0.038 0.000 1.062 433 S CB 1.028 64.196 63.200 -0.052 0.000 1.009 433 S HN 0.484 nan 8.310 nan 0.000 0.502 434 S N 3.839 119.548 115.700 0.016 0.000 2.663 434 S HA 0.141 4.614 4.470 0.005 0.000 0.243 434 S C 1.252 175.907 174.600 0.091 0.000 1.009 434 S CA -0.594 57.665 58.200 0.099 0.000 0.988 434 S CB -0.228 63.052 63.200 0.133 0.000 0.896 434 S HN 0.782 nan 8.310 nan 0.000 0.502 435 N N 2.732 121.417 118.700 -0.025 0.000 2.120 435 N HA -0.229 4.514 4.740 0.005 0.000 0.188 435 N C 1.241 176.703 175.510 -0.080 0.000 1.024 435 N CA 1.599 54.586 53.050 -0.104 0.000 0.852 435 N CB -0.405 37.964 38.487 -0.197 0.000 1.003 435 N HN 0.491 nan 8.380 nan 0.000 0.424 436 H N -0.306 118.775 119.070 0.018 0.000 2.353 436 H HA -0.111 4.447 4.556 0.003 0.000 0.300 436 H C 1.787 177.161 175.328 0.077 0.000 1.090 436 H CA 1.090 57.151 56.048 0.021 0.000 1.327 436 H CB -0.790 28.989 29.762 0.027 0.000 1.383 436 H HN 0.318 nan 8.280 nan 0.000 0.508 437 F N 2.396 122.435 119.950 0.148 0.000 2.134 437 F HA -0.147 4.383 4.527 0.005 0.000 0.299 437 F C 2.156 177.991 175.800 0.059 0.000 1.097 437 F CA 1.259 59.345 58.000 0.143 0.000 1.264 437 F CB -0.041 39.029 39.000 0.116 0.000 1.001 437 F HN -0.032 nan 8.300 nan 0.000 0.479 438 E N 0.439 120.511 120.200 -0.214 0.000 2.204 438 E HA -0.223 4.130 4.350 0.005 0.000 0.194 438 E C 2.029 178.429 176.600 -0.333 0.000 0.989 438 E CA 0.732 56.916 56.400 -0.359 0.000 0.824 438 E CB -0.787 28.818 29.700 -0.159 0.000 0.756 438 E HN 0.472 nan 8.360 nan 0.000 0.477 439 N N 1.138 119.707 118.700 -0.219 0.000 2.060 439 N HA -0.173 4.571 4.740 0.005 0.000 0.195 439 N C 1.664 176.996 175.510 -0.296 0.000 1.028 439 N CA 1.177 54.108 53.050 -0.200 0.000 0.861 439 N CB -0.015 38.426 38.487 -0.076 0.000 1.029 439 N HN 0.133 nan 8.380 nan 0.000 0.428 440 I N 0.669 121.015 120.570 -0.374 0.000 2.429 440 I HA -0.115 4.058 4.170 0.005 0.000 0.247 440 I C 2.461 178.269 176.117 -0.514 0.000 1.099 440 I CA 0.599 61.611 61.300 -0.479 0.000 1.422 440 I CB -1.418 36.149 38.000 -0.721 0.000 1.112 440 I HN 0.215 nan 8.210 nan 0.000 0.430 441 Q N 2.131 121.542 119.800 -0.649 0.000 2.062 441 Q HA -0.243 4.100 4.340 0.005 0.000 0.209 441 Q C 2.234 177.959 176.000 -0.459 0.000 0.996 441 Q CA 3.235 58.690 55.803 -0.580 0.000 0.859 441 Q CB -0.382 27.767 28.738 -0.980 0.000 0.920 441 Q HN 0.516 nan 8.270 nan 0.000 0.415 442 S N -1.702 113.714 115.700 -0.474 0.000 2.515 442 S HA -0.043 4.430 4.470 0.005 0.000 0.231 442 S C 1.254 175.374 174.600 -0.800 0.000 0.987 442 S CA 0.867 58.796 58.200 -0.451 0.000 0.936 442 S CB -0.348 62.677 63.200 -0.292 0.000 0.766 442 S HN 0.540 nan 8.310 nan 0.000 0.528 443 T N -1.106 112.901 114.554 -0.911 0.000 3.228 443 T HA 0.356 4.710 4.350 0.005 0.000 0.278 443 T C -0.154 173.857 174.700 -1.149 0.000 1.014 443 T CA -0.728 60.465 62.100 -1.512 0.000 0.904 443 T CB -0.408 67.995 68.868 -0.775 0.000 1.110 443 T HN 0.198 nan 8.240 nan 0.000 0.541 444 N N 1.732 119.958 118.700 -0.790 0.000 2.511 444 N HA 0.188 4.931 4.740 0.005 0.000 0.249 444 N C -1.294 174.020 175.510 -0.327 0.000 0.971 444 N CA -0.363 52.456 53.050 -0.385 0.000 0.938 444 N CB 1.012 39.368 38.487 -0.218 0.000 1.131 444 N HN 0.445 nan 8.380 nan 0.000 0.505 445 W N 2.906 124.118 121.300 -0.146 0.000 2.278 445 W HA 0.367 5.030 4.660 0.005 0.000 0.317 445 W C 0.299 176.561 176.519 -0.428 0.000 1.030 445 W CA -0.425 56.725 57.345 -0.326 0.000 1.334 445 W CB 1.102 30.226 29.460 -0.561 0.000 1.215 445 W HN 0.269 nan 8.180 nan 0.000 0.405 446 Q N 0.013 119.833 119.800 0.034 0.000 2.668 446 Q HA 0.221 4.564 4.340 0.005 0.000 0.298 446 Q C 1.279 177.419 176.000 0.234 0.000 1.071 446 Q CA -0.505 55.392 55.803 0.157 0.000 0.789 446 Q CB 1.962 30.805 28.738 0.176 0.000 1.497 446 Q HN 0.309 nan 8.270 nan 0.000 0.460 447 T N -1.684 112.961 114.554 0.152 0.000 2.929 447 T HA 0.017 4.370 4.350 0.005 0.000 0.271 447 T C 0.799 175.411 174.700 -0.147 0.000 1.085 447 T CA 1.089 63.114 62.100 -0.124 0.000 1.125 447 T CB -0.089 68.536 68.868 -0.404 0.000 0.874 447 T HN 0.275 nan 8.240 nan 0.000 0.494 448 L N -0.596 120.612 121.223 -0.025 0.000 2.341 448 L HA 0.682 5.025 4.340 0.005 0.000 0.254 448 L C -0.469 176.561 176.870 0.268 0.000 1.040 448 L CA -1.445 53.422 54.840 0.046 0.000 0.837 448 L CB 2.529 44.473 42.059 -0.193 0.000 1.425 448 L HN -0.079 nan 8.230 nan 0.000 0.414 449 R N 0.707 121.447 120.500 0.400 0.000 2.564 449 R HA 0.431 4.774 4.340 0.005 0.000 0.284 449 R C -1.950 174.664 176.300 0.524 0.000 1.031 449 R CA -0.546 55.822 56.100 0.448 0.000 0.904 449 R CB 1.967 32.423 30.300 0.259 0.000 1.199 449 R HN 0.464 nan 8.270 nan 0.000 0.443 450 F N 4.289 124.401 119.950 0.271 0.000 2.391 450 F HA 0.428 4.958 4.527 0.005 0.000 0.359 450 F C -0.903 175.031 175.800 0.222 0.000 1.122 450 F CA -0.390 57.643 58.000 0.057 0.000 1.120 450 F CB 0.896 39.576 39.000 -0.534 0.000 1.142 450 F HN 0.330 nan 8.300 nan 0.000 0.483 451 K N 8.330 128.566 120.400 -0.273 0.000 2.464 451 K HA 0.371 4.694 4.320 0.005 0.000 0.252 451 K C -2.627 173.765 176.600 -0.347 0.000 1.000 451 K CA -1.889 54.309 56.287 -0.150 0.000 0.951 451 K CB 1.368 33.846 32.500 -0.037 0.000 1.183 451 K HN 0.345 nan 8.250 nan 0.000 0.445 452 P HA 0.046 nan 4.420 nan 0.000 0.269 452 P C -2.289 174.604 177.300 -0.678 0.000 1.209 452 P CA -0.948 61.725 63.100 -0.712 0.000 0.776 452 P CB 0.102 31.556 31.700 -0.411 0.000 0.876 453 P HA 0.081 nan 4.420 nan 0.000 0.302 453 P C -0.247 176.811 177.300 -0.403 0.000 1.301 453 P CA -0.039 62.694 63.100 -0.612 0.000 0.745 453 P CB -0.017 31.266 31.700 -0.695 0.000 1.331 454 T N -3.558 110.838 114.554 -0.264 0.000 2.881 454 T HA 0.205 4.558 4.350 0.005 0.000 0.278 454 T C 1.273 175.879 174.700 -0.156 0.000 0.982 454 T CA -0.331 61.667 62.100 -0.169 0.000 0.989 454 T CB 0.348 69.149 68.868 -0.111 0.000 1.058 454 T HN 0.163 nan 8.240 nan 0.000 0.529 455 Q N -0.072 119.672 119.800 -0.093 0.000 2.234 455 Q HA -0.117 4.226 4.340 0.005 0.000 0.206 455 Q C 2.217 178.186 176.000 -0.052 0.000 0.980 455 Q CA 1.511 57.283 55.803 -0.052 0.000 0.869 455 Q CB -0.474 28.247 28.738 -0.027 0.000 0.912 455 Q HN 0.633 nan 8.270 nan 0.000 0.436 456 Q N -0.204 119.557 119.800 -0.064 0.000 2.364 456 Q HA 0.044 4.387 4.340 0.005 0.000 0.207 456 Q C 0.376 176.344 176.000 -0.052 0.000 0.970 456 Q CA 1.071 56.843 55.803 -0.053 0.000 0.888 456 Q CB -0.021 28.684 28.738 -0.054 0.000 0.951 456 Q HN 0.352 nan 8.270 nan 0.000 0.469 457 A N 1.313 124.086 122.820 -0.079 0.000 3.135 457 A HA 0.254 4.578 4.320 0.005 0.000 0.253 457 A C 0.158 177.718 177.584 -0.040 0.000 1.638 457 A CA -0.311 51.678 52.037 -0.081 0.000 1.295 457 A CB -1.059 17.847 19.000 -0.156 0.000 1.106 457 A HN 0.264 nan 8.150 nan 0.000 0.648 458 T N -2.457 112.091 114.554 -0.009 0.000 2.898 458 T HA 0.310 4.663 4.350 0.005 0.000 0.301 458 T C -1.637 173.083 174.700 0.034 0.000 1.049 458 T CA -1.304 60.809 62.100 0.022 0.000 1.095 458 T CB 0.788 69.670 68.868 0.023 0.000 0.976 458 T HN 0.129 nan 8.240 nan 0.000 0.539 459 P HA -0.152 nan 4.420 nan 0.000 0.218 459 P C 1.398 178.727 177.300 0.048 0.000 1.146 459 P CA 1.210 64.347 63.100 0.061 0.000 0.813 459 P CB -0.040 31.700 31.700 0.067 0.000 0.778 460 D N -0.592 119.831 120.400 0.038 0.000 2.178 460 D HA -0.132 4.511 4.640 0.005 0.000 0.202 460 D C 0.292 176.610 176.300 0.030 0.000 0.974 460 D CA 0.899 54.918 54.000 0.032 0.000 0.841 460 D CB -0.534 40.281 40.800 0.025 0.000 0.953 460 D HN 0.133 nan 8.370 nan 0.000 0.478 461 K N 1.727 122.141 120.400 0.025 0.000 2.167 461 K HA 0.089 4.412 4.320 0.005 0.000 0.275 461 K C 0.877 177.498 176.600 0.034 0.000 1.103 461 K CA -0.149 56.150 56.287 0.020 0.000 0.963 461 K CB 1.035 33.537 32.500 0.003 0.000 1.243 461 K HN 0.037 nan 8.250 nan 0.000 0.407 462 K N 1.068 121.497 120.400 0.048 0.000 2.439 462 K HA -0.060 4.263 4.320 0.005 0.000 0.197 462 K C 0.417 177.081 176.600 0.107 0.000 1.041 462 K CA 0.859 57.192 56.287 0.076 0.000 0.970 462 K CB 0.349 32.896 32.500 0.077 0.000 0.773 462 K HN 0.439 nan 8.250 nan 0.000 0.479 463 D N 0.040 120.481 120.400 0.068 0.000 2.379 463 D HA 0.038 4.681 4.640 0.005 0.000 0.208 463 D C 0.032 176.329 176.300 -0.006 0.000 1.065 463 D CA 0.069 54.099 54.000 0.049 0.000 0.848 463 D CB 0.389 41.190 40.800 0.003 0.000 0.949 463 D HN -0.142 nan 8.370 nan 0.000 0.509 464 S N 2.249 117.947 115.700 -0.004 0.000 2.568 464 S HA 0.159 4.632 4.470 0.005 0.000 0.282 464 S C -2.292 172.290 174.600 -0.030 0.000 1.338 464 S CA -0.750 57.427 58.200 -0.038 0.000 1.045 464 S CB 0.797 63.969 63.200 -0.046 0.000 0.873 464 S HN 0.001 nan 8.310 nan 0.000 0.516 465 P HA 0.167 nan 4.420 nan 0.000 0.264 465 P C 0.440 177.674 177.300 -0.111 0.000 1.193 465 P CA 0.074 63.137 63.100 -0.061 0.000 0.763 465 P CB 0.342 31.983 31.700 -0.098 0.000 0.810 466 G N 1.556 110.322 108.800 -0.056 0.000 2.975 466 G HA2 0.256 4.219 3.960 0.005 0.000 0.159 466 G HA3 0.256 4.219 3.960 0.005 0.000 0.159 466 G C -1.237 173.503 174.900 -0.266 0.000 1.525 466 G CA -0.601 44.423 45.100 -0.127 0.000 1.075 466 G HN 0.387 nan 8.290 nan 0.000 0.574 467 W N 0.869 122.156 121.300 -0.021 0.000 2.358 467 W HA 0.693 5.357 4.660 0.006 0.000 0.307 467 W C 0.615 177.120 176.519 -0.023 0.000 1.203 467 W CA -0.404 56.888 57.345 -0.088 0.000 1.279 467 W CB 0.750 30.174 29.460 -0.061 0.000 1.264 467 W HN 0.133 nan 8.180 nan 0.000 0.474 468 R N 1.361 121.901 120.500 0.067 0.000 2.832 468 R HA 0.790 5.133 4.340 0.005 0.000 0.271 468 R C -1.257 175.153 176.300 0.183 0.000 0.996 468 R CA -1.143 55.040 56.100 0.138 0.000 0.977 468 R CB 2.173 32.526 30.300 0.089 0.000 1.168 468 R HN 0.174 nan 8.270 nan 0.000 0.482 469 V N 1.174 121.268 119.914 0.301 0.000 2.531 469 V HA 0.269 4.392 4.120 0.005 0.000 0.301 469 V C -0.605 175.729 176.094 0.402 0.000 1.034 469 V CA -0.716 61.816 62.300 0.387 0.000 0.865 469 V CB 1.647 33.721 31.823 0.419 0.000 0.995 469 V HN 0.711 nan 8.190 nan 0.000 0.424 470 E N 3.368 123.783 120.200 0.359 0.000 2.197 470 E HA 0.430 4.783 4.350 0.005 0.000 0.281 470 E C -1.644 175.176 176.600 0.368 0.000 0.995 470 E CA -0.651 55.949 56.400 0.332 0.000 0.808 470 E CB 1.272 31.112 29.700 0.232 0.000 1.093 470 E HN 0.504 nan 8.360 nan 0.000 0.394 471 F N 4.321 124.406 119.950 0.224 0.000 2.361 471 F HA 0.345 4.875 4.527 0.006 0.000 0.364 471 F C 0.467 176.336 175.800 0.115 0.000 1.120 471 F CA -0.490 57.579 58.000 0.116 0.000 1.102 471 F CB 0.665 39.733 39.000 0.113 0.000 1.183 471 F HN 0.534 nan 8.300 nan 0.000 0.476 472 R N 4.789 125.120 120.500 -0.282 0.000 2.437 472 R HA 0.149 4.492 4.340 0.005 0.000 0.257 472 R C -1.513 174.746 176.300 -0.068 0.000 0.927 472 R CA -0.197 55.868 56.100 -0.057 0.000 1.078 472 R CB -0.193 30.166 30.300 0.097 0.000 1.161 472 R HN 0.419 nan 8.270 nan 0.000 0.529 473 P HA -0.020 nan 4.420 nan 0.000 0.245 473 P C -0.219 177.095 177.300 0.023 0.000 1.203 473 P CA 0.252 63.212 63.100 -0.233 0.000 0.792 473 P CB 0.231 31.564 31.700 -0.611 0.000 0.997 474 F N 2.305 122.291 119.950 0.061 0.000 2.607 474 F HA 0.020 4.550 4.527 0.005 0.000 0.374 474 F C 1.515 177.420 175.800 0.174 0.000 1.104 474 F CA -0.060 58.050 58.000 0.182 0.000 1.296 474 F CB -0.121 39.048 39.000 0.283 0.000 1.085 474 F HN -0.120 nan 8.300 nan 0.000 0.584 475 E N 1.643 122.066 120.200 0.371 0.000 2.390 475 E HA 0.151 4.504 4.350 0.005 0.000 0.261 475 E C -0.482 176.217 176.600 0.165 0.000 1.076 475 E CA -0.516 56.018 56.400 0.224 0.000 0.905 475 E CB 1.926 31.716 29.700 0.151 0.000 0.984 475 E HN 0.327 nan 8.360 nan 0.000 0.427 476 V N 2.735 122.703 119.914 0.089 0.000 2.546 476 V HA 0.035 4.158 4.120 0.005 0.000 0.284 476 V C -0.272 175.796 176.094 -0.044 0.000 1.050 476 V CA -0.323 61.983 62.300 0.009 0.000 0.981 476 V CB 1.350 33.163 31.823 -0.017 0.000 0.990 476 V HN 0.523 nan 8.190 nan 0.000 0.474 477 Q N 4.426 124.159 119.800 -0.112 0.000 2.204 477 Q HA 0.426 4.769 4.340 0.005 0.000 0.254 477 Q C 0.856 176.806 176.000 -0.084 0.000 0.981 477 Q CA -0.614 55.113 55.803 -0.126 0.000 0.897 477 Q CB 1.690 30.283 28.738 -0.242 0.000 1.273 477 Q HN 0.708 nan 8.270 nan 0.000 0.464 478 L N -0.075 121.131 121.223 -0.029 0.000 2.056 478 L HA -0.083 4.260 4.340 0.005 0.000 0.207 478 L C 0.439 177.303 176.870 -0.010 0.000 1.078 478 L CA 0.842 55.685 54.840 0.005 0.000 0.749 478 L CB -0.081 42.001 42.059 0.039 0.000 0.901 478 L HN 0.298 nan 8.230 nan 0.000 0.433 479 L N -0.090 121.138 121.223 0.008 0.000 2.325 479 L HA 0.112 4.455 4.340 0.005 0.000 0.279 479 L C 1.007 177.877 176.870 -0.001 0.000 1.054 479 L CA 0.287 55.143 54.840 0.026 0.000 0.804 479 L CB 0.895 43.017 42.059 0.105 0.000 1.200 479 L HN -0.063 nan 8.230 nan 0.000 0.436 480 D N 1.611 122.023 120.400 0.020 0.000 2.221 480 D HA -0.255 4.388 4.640 0.005 0.000 0.204 480 D C 1.810 178.138 176.300 0.047 0.000 0.982 480 D CA 1.344 55.353 54.000 0.014 0.000 0.857 480 D CB -0.022 40.801 40.800 0.039 0.000 0.934 480 D HN 0.559 nan 8.370 nan 0.000 0.475 481 F N 1.802 121.746 119.950 -0.010 0.000 2.171 481 F HA -0.145 4.386 4.527 0.005 0.000 0.300 481 F C 2.099 177.878 175.800 -0.036 0.000 1.090 481 F CA 1.325 59.373 58.000 0.080 0.000 1.293 481 F CB 0.163 39.236 39.000 0.120 0.000 1.013 481 F HN -0.120 nan 8.300 nan 0.000 0.486 482 E N 0.123 120.261 120.200 -0.104 0.000 2.028 482 E HA -0.200 4.153 4.350 0.005 0.000 0.191 482 E C 1.912 178.095 176.600 -0.694 0.000 0.988 482 E CA 1.186 57.311 56.400 -0.457 0.000 0.799 482 E CB -0.316 29.154 29.700 -0.384 0.000 0.755 482 E HN 0.416 nan 8.360 nan 0.000 0.447 483 N N 0.946 119.374 118.700 -0.454 0.000 2.149 483 N HA -0.159 4.584 4.740 0.005 0.000 0.188 483 N C 1.738 177.056 175.510 -0.320 0.000 1.019 483 N CA 1.304 54.126 53.050 -0.380 0.000 0.857 483 N CB -0.277 38.080 38.487 -0.217 0.000 0.997 483 N HN 0.125 nan 8.380 nan 0.000 0.426 484 A N 1.129 123.746 122.820 -0.338 0.000 1.898 484 A HA 0.084 4.407 4.320 0.005 0.000 0.216 484 A C 2.427 179.595 177.584 -0.694 0.000 1.181 484 A CA 1.702 53.497 52.037 -0.403 0.000 0.620 484 A CB -0.778 18.021 19.000 -0.334 0.000 0.819 484 A HN 0.301 nan 8.150 nan 0.000 0.442 485 A N -0.959 121.300 122.820 -0.935 0.000 1.892 485 A HA -0.172 4.151 4.320 0.005 0.000 0.218 485 A C 2.097 179.559 177.584 -0.203 0.000 1.188 485 A CA 1.893 53.443 52.037 -0.812 0.000 0.631 485 A CB -0.820 17.892 19.000 -0.479 0.000 0.822 485 A HN 0.574 nan 8.150 nan 0.000 0.447 486 Y N 0.285 120.360 120.300 -0.375 0.000 2.395 486 Y HA 0.007 4.560 4.550 0.005 0.000 0.293 486 Y C 2.943 178.723 175.900 -0.200 0.000 1.123 486 Y CA 0.384 58.264 58.100 -0.366 0.000 1.227 486 Y CB -0.986 37.010 38.460 -0.772 0.000 1.012 486 Y HN 0.285 nan 8.280 nan 0.000 0.552 487 S N -0.399 115.330 115.700 0.049 0.000 2.368 487 S HA -0.114 4.359 4.470 0.005 0.000 0.224 487 S C 2.307 177.062 174.600 0.258 0.000 1.029 487 S CA 1.257 59.617 58.200 0.266 0.000 0.988 487 S CB -0.532 62.844 63.200 0.293 0.000 0.838 487 S HN 0.208 nan 8.310 nan 0.000 0.462 488 V N 2.001 121.978 119.914 0.104 0.000 2.427 488 V HA -0.103 4.020 4.120 0.005 0.000 0.248 488 V C 2.214 178.356 176.094 0.081 0.000 1.051 488 V CA 1.225 63.602 62.300 0.129 0.000 1.048 488 V CB -0.696 31.174 31.823 0.080 0.000 0.666 488 V HN 0.339 nan 8.190 nan 0.000 0.456 489 L N 0.343 121.567 121.223 0.002 0.000 1.971 489 L HA -0.207 4.136 4.340 0.005 0.000 0.215 489 L C 2.229 178.985 176.870 -0.189 0.000 1.072 489 L CA 2.331 57.108 54.840 -0.105 0.000 0.758 489 L CB -0.717 41.273 42.059 -0.115 0.000 0.889 489 L HN 0.300 nan 8.230 nan 0.000 0.433 490 I N -1.482 119.042 120.570 -0.076 0.000 2.286 490 I HA -0.296 3.877 4.170 0.005 0.000 0.248 490 I C 2.326 178.167 176.117 -0.460 0.000 1.115 490 I CA 1.496 62.610 61.300 -0.309 0.000 1.392 490 I CB -0.605 37.301 38.000 -0.157 0.000 1.065 490 I HN 0.543 nan 8.210 nan 0.000 0.418 491 Y N 0.811 120.912 120.300 -0.332 0.000 2.097 491 Y HA -0.255 4.298 4.550 0.005 0.000 0.282 491 Y C 2.150 177.750 175.900 -0.499 0.000 1.152 491 Y CA 2.132 59.893 58.100 -0.565 0.000 1.136 491 Y CB -0.571 37.307 38.460 -0.971 0.000 0.975 491 Y HN 0.173 nan 8.280 nan 0.000 0.498 492 L N -0.266 120.652 121.223 -0.510 0.000 2.046 492 L HA -0.233 4.110 4.340 0.005 0.000 0.208 492 L C 2.513 179.066 176.870 -0.528 0.000 1.077 492 L CA 1.457 56.008 54.840 -0.482 0.000 0.747 492 L CB -0.582 41.367 42.059 -0.184 0.000 0.896 492 L HN 0.311 nan 8.230 nan 0.000 0.432 493 I N -0.912 119.315 120.570 -0.571 0.000 2.163 493 I HA -0.287 3.886 4.170 0.005 0.000 0.243 493 I C 2.483 178.173 176.117 -0.711 0.000 1.085 493 I CA 1.211 62.119 61.300 -0.653 0.000 1.347 493 I CB -0.319 37.123 38.000 -0.930 0.000 1.044 493 I HN 0.013 nan 8.210 nan 0.000 0.408 494 V N 0.769 120.141 119.914 -0.903 0.000 2.295 494 V HA -0.327 3.796 4.120 0.005 0.000 0.246 494 V C 2.256 177.967 176.094 -0.639 0.000 1.049 494 V CA 2.325 64.096 62.300 -0.880 0.000 1.024 494 V CB -0.625 30.384 31.823 -1.356 0.000 0.648 494 V HN 0.469 nan 8.190 nan 0.000 0.447 495 D N -0.558 119.388 120.400 -0.756 0.000 2.117 495 D HA -0.151 4.492 4.640 0.005 0.000 0.197 495 D C 2.429 178.502 176.300 -0.378 0.000 0.987 495 D CA 1.630 55.281 54.000 -0.583 0.000 0.829 495 D CB -0.114 40.209 40.800 -0.795 0.000 0.961 495 D HN 0.317 nan 8.370 nan 0.000 0.460 496 S N -0.877 114.634 115.700 -0.315 0.000 2.356 496 S HA -0.098 4.375 4.470 0.005 0.000 0.223 496 S C 2.175 176.786 174.600 0.018 0.000 1.032 496 S CA 0.949 59.110 58.200 -0.066 0.000 1.005 496 S CB -0.347 62.866 63.200 0.022 0.000 0.867 496 S HN 0.309 nan 8.310 nan 0.000 0.449 497 I N 1.058 121.587 120.570 -0.067 0.000 2.208 497 I HA -0.197 3.977 4.170 0.005 0.000 0.245 497 I C 2.127 178.303 176.117 0.098 0.000 1.097 497 I CA 1.140 62.453 61.300 0.022 0.000 1.363 497 I CB -0.253 37.638 38.000 -0.181 0.000 1.051 497 I HN 0.301 nan 8.210 nan 0.000 0.413 498 L N -0.380 120.813 121.223 -0.051 0.000 2.109 498 L HA -0.145 4.198 4.340 0.005 0.000 0.207 498 L C 2.559 179.352 176.870 -0.128 0.000 1.086 498 L CA 1.288 56.108 54.840 -0.034 0.000 0.760 498 L CB -0.667 41.339 42.059 -0.090 0.000 0.910 498 L HN 0.228 nan 8.230 nan 0.000 0.437 499 T N -0.416 113.977 114.554 -0.267 0.000 2.821 499 T HA -0.113 4.241 4.350 0.005 0.000 0.267 499 T C 0.887 175.229 174.700 -0.596 0.000 1.046 499 T CA 1.275 63.069 62.100 -0.512 0.000 1.139 499 T CB -0.160 68.238 68.868 -0.784 0.000 0.871 499 T HN 0.102 nan 8.240 nan 0.000 0.454 500 F N 1.410 121.327 119.950 -0.055 0.000 2.750 500 F HA 0.297 4.827 4.527 0.005 0.000 0.297 500 F C 2.033 177.836 175.800 0.004 0.000 1.138 500 F CA -0.793 57.181 58.000 -0.044 0.000 1.346 500 F CB -0.499 38.452 39.000 -0.081 0.000 0.965 500 F HN 0.089 nan 8.300 nan 0.000 0.514 501 S N -0.868 114.867 115.700 0.058 0.000 2.400 501 S HA -0.233 4.240 4.470 0.005 0.000 0.232 501 S C 1.611 176.154 174.600 -0.095 0.000 1.025 501 S CA 1.703 59.836 58.200 -0.113 0.000 0.993 501 S CB -0.288 62.598 63.200 -0.522 0.000 0.808 501 S HN 0.353 nan 8.310 nan 0.000 0.478 502 D N 2.322 122.708 120.400 -0.024 0.000 2.263 502 D HA -0.054 4.589 4.640 0.005 0.000 0.208 502 D C 1.155 177.581 176.300 0.210 0.000 0.971 502 D CA 1.277 55.294 54.000 0.028 0.000 0.867 502 D CB -0.446 40.353 40.800 -0.001 0.000 0.929 502 D HN 0.780 nan 8.370 nan 0.000 0.492 503 N N -0.587 118.260 118.700 0.246 0.000 2.197 503 N HA 0.175 4.918 4.740 0.005 0.000 0.201 503 N C 0.185 175.804 175.510 0.182 0.000 1.148 503 N CA -0.113 53.079 53.050 0.237 0.000 0.883 503 N CB 1.101 39.651 38.487 0.106 0.000 1.012 503 N HN 0.025 nan 8.380 nan 0.000 0.507 504 I N 1.615 122.334 120.570 0.247 0.000 2.297 504 I HA 0.119 4.292 4.170 0.005 0.000 0.291 504 I C -0.433 175.704 176.117 0.033 0.000 1.033 504 I CA -0.621 60.758 61.300 0.132 0.000 1.253 504 I CB 0.622 38.724 38.000 0.169 0.000 1.396 504 I HN 0.074 nan 8.210 nan 0.000 0.476 505 N N 6.068 124.522 118.700 -0.410 0.000 2.485 505 N HA 0.394 5.137 4.740 0.005 0.000 0.243 505 N C 0.040 175.434 175.510 -0.193 0.000 0.987 505 N CA -0.301 52.368 53.050 -0.635 0.000 0.940 505 N CB 1.650 39.417 38.487 -1.200 0.000 1.122 505 N HN 0.665 nan 8.380 nan 0.000 0.509 506 A N 3.764 126.472 122.820 -0.187 0.000 2.465 506 A HA 0.195 4.519 4.320 0.005 0.000 0.255 506 A C -0.441 176.893 177.584 -0.418 0.000 1.274 506 A CA -0.310 51.651 52.037 -0.126 0.000 0.920 506 A CB -0.281 18.665 19.000 -0.089 0.000 1.033 506 A HN 0.611 nan 8.150 nan 0.000 0.516 507 Y N 0.721 120.811 120.300 -0.349 0.000 2.425 507 Y HA 0.443 4.996 4.550 0.005 0.000 0.331 507 Y C 0.538 176.037 175.900 -0.668 0.000 1.157 507 Y CA 0.209 57.938 58.100 -0.618 0.000 1.372 507 Y CB 0.363 38.370 38.460 -0.755 0.000 1.253 507 Y HN 0.448 nan 8.280 nan 0.000 0.536 508 I N -1.578 118.765 120.570 -0.378 0.000 3.191 508 I HA 0.547 4.720 4.170 0.005 0.000 0.313 508 I C -1.133 174.908 176.117 -0.126 0.000 1.193 508 I CA -1.428 59.696 61.300 -0.294 0.000 0.968 508 I CB 1.934 39.858 38.000 -0.127 0.000 1.262 508 I HN 0.362 nan 8.210 nan 0.000 0.456 509 H N 2.200 121.236 119.070 -0.058 0.000 2.886 509 H HA 0.157 4.717 4.556 0.005 0.000 0.329 509 H C 0.742 176.122 175.328 0.087 0.000 1.044 509 H CA 0.173 56.267 56.048 0.077 0.000 1.456 509 H CB 0.995 30.759 29.762 0.003 0.000 1.464 509 H HN 0.652 nan 8.280 nan 0.000 0.573 510 M N 2.477 122.170 119.600 0.155 0.000 2.144 510 M HA -0.218 4.265 4.480 0.005 0.000 0.260 510 M C 2.037 178.131 176.300 -0.343 0.000 1.067 510 M CA 1.857 57.051 55.300 -0.177 0.000 1.095 510 M CB -0.433 31.920 32.600 -0.411 0.000 1.365 510 M HN 0.737 nan 8.290 nan 0.000 0.406 511 S N -0.669 114.875 115.700 -0.260 0.000 2.400 511 S HA -0.196 4.277 4.470 0.005 0.000 0.232 511 S C 1.909 176.506 174.600 -0.005 0.000 1.025 511 S CA 1.438 59.500 58.200 -0.229 0.000 0.993 511 S CB -0.687 62.438 63.200 -0.124 0.000 0.808 511 S HN 0.597 nan 8.310 nan 0.000 0.478 512 K N 0.843 121.268 120.400 0.042 0.000 2.097 512 K HA 0.052 4.375 4.320 0.005 0.000 0.205 512 K C 2.144 178.928 176.600 0.307 0.000 1.050 512 K CA 1.214 57.602 56.287 0.168 0.000 0.938 512 K CB -0.511 32.023 32.500 0.057 0.000 0.718 512 K HN 0.270 nan 8.250 nan 0.000 0.442 513 V N 0.344 120.379 119.914 0.202 0.000 2.287 513 V HA -0.242 3.881 4.120 0.005 0.000 0.248 513 V C 1.991 178.285 176.094 0.334 0.000 1.053 513 V CA 1.651 64.085 62.300 0.224 0.000 1.027 513 V CB -0.630 31.279 31.823 0.144 0.000 0.646 513 V HN 0.387 nan 8.190 nan 0.000 0.447 514 W N 0.508 121.845 121.300 0.061 0.000 2.335 514 W HA -0.136 4.527 4.660 0.006 0.000 0.311 514 W C 2.555 179.122 176.519 0.079 0.000 1.213 514 W CA 1.346 58.724 57.345 0.055 0.000 1.274 514 W CB -1.037 28.456 29.460 0.055 0.000 1.148 514 W HN 0.323 nan 8.180 nan 0.000 0.498 515 E N 0.039 120.456 120.200 0.361 0.000 2.038 515 E HA -0.249 4.104 4.350 0.005 0.000 0.195 515 E C 2.007 178.703 176.600 0.160 0.000 1.000 515 E CA 1.583 58.135 56.400 0.254 0.000 0.803 515 E CB -0.257 29.640 29.700 0.327 0.000 0.750 515 E HN 0.107 nan 8.360 nan 0.000 0.448 516 N N 0.194 119.011 118.700 0.195 0.000 2.060 516 N HA -0.204 4.539 4.740 0.005 0.000 0.195 516 N C 1.696 177.318 175.510 0.187 0.000 1.028 516 N CA 1.303 54.475 53.050 0.204 0.000 0.861 516 N CB -0.305 38.356 38.487 0.290 0.000 1.029 516 N HN 0.225 nan 8.380 nan 0.000 0.428 517 M N 1.131 120.811 119.600 0.134 0.000 2.144 517 M HA -0.150 4.333 4.480 0.005 0.000 0.260 517 M C 1.714 178.125 176.300 0.185 0.000 1.067 517 M CA 1.429 56.771 55.300 0.070 0.000 1.095 517 M CB -0.758 31.834 32.600 -0.013 0.000 1.365 517 M HN 0.199 nan 8.290 nan 0.000 0.406 518 K N -0.119 120.361 120.400 0.133 0.000 2.044 518 K HA 0.008 4.331 4.320 0.005 0.000 0.204 518 K C 1.977 178.548 176.600 -0.048 0.000 1.049 518 K CA 0.975 57.322 56.287 0.099 0.000 0.945 518 K CB -0.154 32.392 32.500 0.075 0.000 0.724 518 K HN 0.265 nan 8.250 nan 0.000 0.440 519 I N 1.558 121.998 120.570 -0.217 0.000 2.264 519 I HA -0.275 3.899 4.170 0.005 0.000 0.248 519 I C 2.430 178.300 176.117 -0.412 0.000 1.111 519 I CA 1.055 61.950 61.300 -0.674 0.000 1.382 519 I CB -0.414 37.139 38.000 -0.744 0.000 1.060 519 I HN 0.139 nan 8.210 nan 0.000 0.418 520 A N -0.031 122.838 122.820 0.081 0.000 2.070 520 A HA -0.239 4.084 4.320 0.005 0.000 0.220 520 A C 1.918 179.528 177.584 0.044 0.000 1.159 520 A CA 1.636 53.784 52.037 0.185 0.000 0.656 520 A CB -0.929 18.121 19.000 0.084 0.000 0.800 520 A HN 0.460 nan 8.150 nan 0.000 0.453 521 H N -0.919 118.162 119.070 0.019 0.000 2.502 521 H HA 0.079 4.638 4.556 0.005 0.000 0.283 521 H C 0.382 175.826 175.328 0.193 0.000 1.015 521 H CA 0.534 56.656 56.048 0.124 0.000 1.298 521 H CB -0.238 29.623 29.762 0.165 0.000 1.411 521 H HN 0.707 nan 8.280 nan 0.000 0.556 522 H N 0.985 120.172 119.070 0.195 0.000 2.897 522 H HA 0.007 4.566 4.556 0.005 0.000 0.347 522 H C 0.793 176.214 175.328 0.155 0.000 1.068 522 H CA -0.552 55.585 56.048 0.148 0.000 1.426 522 H CB 0.820 30.626 29.762 0.074 0.000 1.410 522 H HN 0.229 nan 8.280 nan 0.000 0.597 523 R N 2.400 123.088 120.500 0.312 0.000 2.538 523 R HA -0.141 4.202 4.340 0.005 0.000 0.282 523 R C -0.458 176.020 176.300 0.296 0.000 1.009 523 R CA -0.003 56.246 56.100 0.249 0.000 1.063 523 R CB 0.123 30.551 30.300 0.214 0.000 0.945 523 R HN 0.801 nan 8.270 nan 0.000 0.414 524 D N 2.009 122.550 120.400 0.234 0.000 2.983 524 D HA -0.263 4.380 4.640 0.005 0.000 0.225 524 D C 0.873 177.310 176.300 0.227 0.000 1.174 524 D CA 1.243 55.403 54.000 0.266 0.000 0.831 524 D CB -1.179 39.830 40.800 0.349 0.000 1.104 524 D HN 0.708 nan 8.370 nan 0.000 0.421 525 A N 0.409 123.295 122.820 0.110 0.000 1.958 525 A HA -0.221 4.102 4.320 0.005 0.000 0.221 525 A C 2.310 179.921 177.584 0.045 0.000 1.178 525 A CA 1.678 53.685 52.037 -0.051 0.000 0.642 525 A CB -0.470 18.576 19.000 0.077 0.000 0.816 525 A HN 0.547 nan 8.150 nan 0.000 0.453 526 I N -0.842 119.793 120.570 0.109 0.000 2.454 526 I HA -0.214 3.959 4.170 0.005 0.000 0.254 526 I C 1.966 178.157 176.117 0.123 0.000 1.156 526 I CA 1.232 62.597 61.300 0.109 0.000 1.433 526 I CB -0.020 38.017 38.000 0.062 0.000 1.082 526 I HN 0.356 nan 8.210 nan 0.000 0.432 527 L N -0.500 120.820 121.223 0.162 0.000 2.249 527 L HA -0.045 4.299 4.340 0.005 0.000 0.207 527 L C 1.860 178.909 176.870 0.297 0.000 1.090 527 L CA 0.941 55.915 54.840 0.223 0.000 0.802 527 L CB -0.195 42.025 42.059 0.268 0.000 0.947 527 L HN 0.433 nan 8.230 nan 0.000 0.453 528 F N -3.148 116.871 119.950 0.115 0.000 2.883 528 F HA 0.384 4.914 4.527 0.005 0.000 0.351 528 F C 0.748 176.601 175.800 0.089 0.000 0.970 528 F CA -0.631 57.426 58.000 0.095 0.000 1.130 528 F CB 0.129 39.174 39.000 0.074 0.000 1.015 528 F HN -0.297 nan 8.300 nan 0.000 0.585 529 E N 2.906 122.651 120.200 -0.760 0.000 2.392 529 E HA 0.247 4.600 4.350 0.005 0.000 0.259 529 E C -0.706 175.723 176.600 -0.285 0.000 1.108 529 E CA -0.032 55.971 56.400 -0.662 0.000 0.916 529 E CB 1.070 30.304 29.700 -0.777 0.000 0.989 529 E HN 0.356 nan 8.360 nan 0.000 0.432 530 K N 1.122 121.301 120.400 -0.369 0.000 2.259 530 K HA 0.504 4.828 4.320 0.005 0.000 0.249 530 K C -0.862 175.491 176.600 -0.413 0.000 0.942 530 K CA -0.567 55.619 56.287 -0.168 0.000 0.816 530 K CB 1.104 33.554 32.500 -0.082 0.000 1.155 530 K HN 0.232 nan 8.250 nan 0.000 0.428 531 F N 0.685 120.586 119.950 -0.081 0.000 2.576 531 F HA 0.253 4.783 4.527 0.005 0.000 0.313 531 F C 0.287 176.086 175.800 -0.002 0.000 1.078 531 F CA -1.014 56.901 58.000 -0.141 0.000 0.921 531 F CB 1.287 40.249 39.000 -0.063 0.000 1.232 531 F HN 0.400 nan 8.300 nan 0.000 0.459 532 H N 1.932 121.186 119.070 0.307 0.000 2.929 532 H HA 0.004 4.563 4.556 0.005 0.000 0.317 532 H C -0.628 174.939 175.328 0.398 0.000 1.031 532 H CA -0.055 56.154 56.048 0.268 0.000 1.466 532 H CB 0.510 30.368 29.762 0.160 0.000 1.482 532 H HN 0.615 nan 8.280 nan 0.000 0.561 533 W N 3.287 124.755 121.300 0.280 0.000 3.256 533 W HA 0.215 4.878 4.660 0.005 0.000 0.324 533 W C -0.808 175.735 176.519 0.040 0.000 1.196 533 W CA -0.781 56.633 57.345 0.116 0.000 1.206 533 W CB 2.060 31.565 29.460 0.074 0.000 1.385 533 W HN 0.458 nan 8.180 nan 0.000 0.522 534 K N 3.555 123.589 120.400 -0.610 0.000 2.448 534 K HA -0.075 4.248 4.320 0.005 0.000 0.278 534 K C 1.266 177.562 176.600 -0.507 0.000 1.009 534 K CA 0.481 56.360 56.287 -0.679 0.000 0.995 534 K CB 1.175 32.911 32.500 -1.274 0.000 0.917 534 K HN 0.478 nan 8.250 nan 0.000 0.481 535 K N 1.002 121.248 120.400 -0.258 0.000 2.155 535 K HA -0.060 4.263 4.320 0.005 0.000 0.203 535 K C 0.111 176.582 176.600 -0.216 0.000 1.052 535 K CA 0.801 57.036 56.287 -0.087 0.000 0.948 535 K CB 0.210 32.709 32.500 -0.002 0.000 0.728 535 K HN 0.418 nan 8.250 nan 0.000 0.448 536 S N -1.878 113.588 115.700 -0.390 0.000 2.537 536 S HA 0.365 4.838 4.470 0.005 0.000 0.270 536 S C -0.461 173.798 174.600 -0.569 0.000 1.142 536 S CA -0.842 57.147 58.200 -0.352 0.000 0.870 536 S CB 0.704 63.796 63.200 -0.179 0.000 1.112 536 S HN 0.143 nan 8.310 nan 0.000 0.466 537 F N 1.865 121.694 119.950 -0.201 0.000 2.714 537 F HA 0.400 4.930 4.527 0.005 0.000 0.294 537 F C 1.470 177.109 175.800 -0.269 0.000 1.120 537 F CA -0.111 57.742 58.000 -0.244 0.000 1.398 537 F CB 0.446 39.313 39.000 -0.220 0.000 1.120 537 F HN 0.235 nan 8.300 nan 0.000 0.589 538 R N 1.846 122.306 120.500 -0.067 0.000 2.423 538 R HA 0.322 4.665 4.340 0.005 0.000 0.293 538 R C -1.008 175.239 176.300 -0.088 0.000 1.196 538 R CA -0.128 55.923 56.100 -0.082 0.000 1.262 538 R CB 0.019 30.272 30.300 -0.077 0.000 1.116 538 R HN 0.038 nan 8.270 nan 0.000 0.566 539 N N 1.974 120.598 118.700 -0.127 0.000 4.296 539 N HA -0.046 4.698 4.740 0.005 0.000 0.183 539 N C -1.772 173.690 175.510 -0.081 0.000 1.159 539 N CA -0.405 52.591 53.050 -0.090 0.000 0.980 539 N CB 1.794 40.212 38.487 -0.115 0.000 1.621 539 N HN 0.535 nan 8.380 nan 0.000 0.861 540 D N 1.068 121.530 120.400 0.103 0.000 2.414 540 D HA 0.213 4.856 4.640 0.005 0.000 0.242 540 D C 1.379 177.778 176.300 0.164 0.000 1.129 540 D CA 1.795 55.973 54.000 0.297 0.000 0.885 540 D CB 0.814 41.791 40.800 0.295 0.000 1.198 540 D HN 0.712 nan 8.370 nan 0.000 0.437 541 T N 0.294 114.990 114.554 0.236 0.000 12.493 541 T HA -0.382 3.971 4.350 0.005 0.000 0.412 541 T C 0.361 175.111 174.700 0.083 0.000 1.492 541 T CA 1.155 63.341 62.100 0.142 0.000 2.445 541 T CB -2.325 66.592 68.868 0.082 0.000 2.784 541 T HN 0.673 nan 8.240 nan 0.000 0.755 542 D N 2.143 122.551 120.400 0.013 0.000 2.455 542 D HA 0.404 5.047 4.640 0.005 0.000 0.241 542 D C 1.111 177.346 176.300 -0.108 0.000 1.138 542 D CA 0.667 54.643 54.000 -0.040 0.000 0.877 542 D CB 1.362 42.121 40.800 -0.068 0.000 1.187 542 D HN 1.362 nan 8.370 nan 0.000 0.451 543 V N 0.014 119.863 119.914 -0.108 0.000 3.157 543 V HA 0.339 4.462 4.120 0.005 0.000 0.361 543 V C 0.189 176.201 176.094 -0.137 0.000 1.421 543 V CA -0.706 61.472 62.300 -0.204 0.000 1.213 543 V CB -0.549 31.047 31.823 -0.380 0.000 1.164 543 V HN 0.470 nan 8.190 nan 0.000 0.559 544 E N 2.601 122.735 120.200 -0.110 0.000 2.414 544 E HA 0.372 4.725 4.350 0.005 0.000 0.263 544 E C 0.397 176.941 176.600 -0.094 0.000 1.000 544 E CA 0.882 57.235 56.400 -0.078 0.000 0.914 544 E CB 0.992 30.655 29.700 -0.061 0.000 0.948 544 E HN 0.820 nan 8.360 nan 0.000 0.444 545 T N 0.568 115.097 114.554 -0.042 0.000 2.924 545 T HA 0.552 4.906 4.350 0.005 0.000 0.291 545 T C -0.165 174.585 174.700 0.082 0.000 1.045 545 T CA -0.991 61.129 62.100 0.033 0.000 1.015 545 T CB 2.014 70.914 68.868 0.053 0.000 1.103 545 T HN 0.370 nan 8.240 nan 0.000 0.496 546 E N 0.003 120.320 120.200 0.196 0.000 2.431 546 E HA 0.460 4.813 4.350 0.005 0.000 0.268 546 E C -1.441 175.122 176.600 -0.061 0.000 0.953 546 E CA -1.052 55.324 56.400 -0.039 0.000 0.810 546 E CB 1.290 30.816 29.700 -0.291 0.000 1.369 546 E HN 0.597 nan 8.360 nan 0.000 0.440 547 D N 0.679 120.944 120.400 -0.224 0.000 2.280 547 D HA 0.331 4.974 4.640 0.005 0.000 0.236 547 D C -1.270 174.878 176.300 -0.253 0.000 1.082 547 D CA 0.079 54.039 54.000 -0.066 0.000 0.834 547 D CB 0.472 41.270 40.800 -0.003 0.000 1.100 547 D HN 0.232 nan 8.370 nan 0.000 0.486 548 Y N -0.108 120.274 120.300 0.136 0.000 2.536 548 Y HA 0.320 4.873 4.550 0.005 0.000 0.347 548 Y C 0.937 176.904 175.900 0.111 0.000 1.000 548 Y CA -1.079 57.083 58.100 0.103 0.000 1.051 548 Y CB 1.501 40.008 38.460 0.078 0.000 1.259 548 Y HN 0.225 nan 8.280 nan 0.000 0.468 549 S N 1.383 117.236 115.700 0.254 0.000 2.624 549 S HA 0.217 4.690 4.470 0.005 0.000 0.263 549 S C 0.994 175.699 174.600 0.174 0.000 1.287 549 S CA -0.639 57.688 58.200 0.212 0.000 0.990 549 S CB 0.563 63.865 63.200 0.170 0.000 0.950 549 S HN 0.586 nan 8.310 nan 0.000 0.561 550 I N 1.239 121.901 120.570 0.153 0.000 2.286 550 I HA -0.125 4.048 4.170 0.005 0.000 0.248 550 I C 2.788 178.986 176.117 0.135 0.000 1.115 550 I CA 1.577 62.909 61.300 0.053 0.000 1.392 550 I CB -1.870 36.152 38.000 0.037 0.000 1.065 550 I HN 0.899 nan 8.210 nan 0.000 0.418 551 S N 0.619 116.420 115.700 0.168 0.000 2.356 551 S HA -0.213 4.260 4.470 0.005 0.000 0.223 551 S C 1.895 176.701 174.600 0.343 0.000 1.032 551 S CA 1.559 59.923 58.200 0.273 0.000 1.005 551 S CB -0.092 63.234 63.200 0.211 0.000 0.867 551 S HN 0.478 nan 8.310 nan 0.000 0.449 552 E N 0.442 120.771 120.200 0.216 0.000 2.085 552 E HA -0.113 4.241 4.350 0.005 0.000 0.194 552 E C 2.068 178.666 176.600 -0.002 0.000 0.994 552 E CA 1.554 58.058 56.400 0.175 0.000 0.801 552 E CB -0.279 29.574 29.700 0.254 0.000 0.743 552 E HN 0.570 nan 8.360 nan 0.000 0.453 553 I N 0.096 120.565 120.570 -0.168 0.000 2.286 553 I HA -0.250 3.923 4.170 0.005 0.000 0.248 553 I C 1.866 177.630 176.117 -0.588 0.000 1.115 553 I CA 1.139 62.029 61.300 -0.683 0.000 1.392 553 I CB -0.163 37.227 38.000 -1.017 0.000 1.065 553 I HN 0.075 nan 8.210 nan 0.000 0.418 554 F N -0.250 119.440 119.950 -0.433 0.000 2.293 554 F HA -0.131 4.399 4.527 0.005 0.000 0.297 554 F C 1.999 177.636 175.800 -0.270 0.000 1.089 554 F CA 1.261 58.986 58.000 -0.457 0.000 1.377 554 F CB -0.107 38.535 39.000 -0.597 0.000 1.051 554 F HN 0.130 nan 8.300 nan 0.000 0.511 555 H N -2.846 116.361 119.070 0.228 0.000 2.893 555 H HA 0.179 4.738 4.556 0.005 0.000 0.270 555 H C -0.082 175.334 175.328 0.146 0.000 1.095 555 H CA -0.441 55.747 56.048 0.232 0.000 1.186 555 H CB -0.021 29.852 29.762 0.186 0.000 1.562 555 H HN -0.148 nan 8.280 nan 0.000 0.536 556 N N 2.374 121.184 118.700 0.183 0.000 2.483 556 N HA -0.014 4.730 4.740 0.005 0.000 0.264 556 N C -1.686 173.896 175.510 0.120 0.000 1.197 556 N CA -1.478 51.650 53.050 0.129 0.000 0.927 556 N CB 1.100 39.617 38.487 0.049 0.000 1.065 556 N HN 0.088 nan 8.380 nan 0.000 0.461 557 P HA -0.130 nan 4.420 nan 0.000 0.216 557 P C 0.733 178.069 177.300 0.060 0.000 1.150 557 P CA 1.256 64.406 63.100 0.083 0.000 0.843 557 P CB 0.471 32.210 31.700 0.065 0.000 0.787 558 E N -1.060 119.175 120.200 0.058 0.000 2.230 558 E HA -0.029 4.324 4.350 0.005 0.000 0.192 558 E C 0.909 177.551 176.600 0.070 0.000 0.987 558 E CA 0.910 57.335 56.400 0.042 0.000 0.841 558 E CB -0.341 29.381 29.700 0.037 0.000 0.783 558 E HN 0.455 nan 8.360 nan 0.000 0.481 559 N N -0.956 117.814 118.700 0.116 0.000 2.110 559 N HA 0.060 4.803 4.740 0.005 0.000 0.230 559 N C 0.359 176.136 175.510 0.444 0.000 1.353 559 N CA 0.108 53.335 53.050 0.294 0.000 0.807 559 N CB -0.220 38.323 38.487 0.092 0.000 1.244 559 N HN -0.060 nan 8.380 nan 0.000 0.504 560 G N 0.671 109.597 108.800 0.211 0.000 2.476 560 G HA2 0.482 4.445 3.960 0.005 0.000 0.269 560 G HA3 0.482 4.445 3.960 0.005 0.000 0.269 560 G C 1.048 176.021 174.900 0.123 0.000 1.195 560 G CA -0.677 44.485 45.100 0.104 0.000 0.843 560 G HN 0.098 nan 8.290 nan 0.000 0.545 561 I N 0.357 120.840 120.570 -0.146 0.000 2.163 561 I HA -0.200 3.974 4.170 0.005 0.000 0.243 561 I C 2.245 178.275 176.117 -0.145 0.000 1.085 561 I CA 1.312 62.466 61.300 -0.244 0.000 1.347 561 I CB -0.257 37.194 38.000 -0.915 0.000 1.044 561 I HN 0.432 nan 8.210 nan 0.000 0.408 562 F N 0.788 120.658 119.950 -0.132 0.000 2.060 562 F HA -0.082 4.448 4.527 0.006 0.000 0.295 562 F C -0.240 175.585 175.800 0.041 0.000 1.120 562 F CA 1.635 59.600 58.000 -0.058 0.000 1.205 562 F CB -2.111 36.879 39.000 -0.016 0.000 0.986 562 F HN 0.024 nan 8.300 nan 0.000 0.470 563 P HA -0.113 nan 4.420 nan 0.000 0.223 563 P C 1.235 178.530 177.300 -0.007 0.000 1.151 563 P CA 1.288 64.472 63.100 0.139 0.000 0.787 563 P CB 0.088 31.864 31.700 0.127 0.000 0.788 564 Q N -3.064 116.695 119.800 -0.069 0.000 2.350 564 Q HA 0.222 4.565 4.340 0.005 0.000 0.225 564 Q C 1.175 176.722 176.000 -0.755 0.000 0.878 564 Q CA 0.704 56.276 55.803 -0.385 0.000 0.935 564 Q CB 0.188 28.692 28.738 -0.389 0.000 1.099 564 Q HN 0.333 nan 8.270 nan 0.000 0.527 565 F N -1.594 118.243 119.950 -0.189 0.000 2.495 565 F HA 0.081 4.612 4.527 0.006 0.000 0.272 565 F C 2.067 177.754 175.800 -0.189 0.000 0.919 565 F CA 0.106 57.970 58.000 -0.227 0.000 1.178 565 F CB -0.292 38.527 39.000 -0.303 0.000 1.030 565 F HN -0.265 nan 8.300 nan 0.000 0.777 566 V N -0.181 119.724 119.914 -0.015 0.000 2.239 566 V HA -0.214 3.909 4.120 0.005 0.000 0.242 566 V C 2.246 178.370 176.094 0.050 0.000 1.038 566 V CA 2.581 64.846 62.300 -0.059 0.000 1.002 566 V CB -0.997 30.702 31.823 -0.206 0.000 0.641 566 V HN 0.357 nan 8.190 nan 0.000 0.449 567 T N 0.620 115.265 114.554 0.151 0.000 2.720 567 T HA -0.108 4.245 4.350 0.005 0.000 0.268 567 T C -0.152 174.583 174.700 0.059 0.000 1.037 567 T CA 2.081 64.288 62.100 0.177 0.000 1.144 567 T CB -1.201 67.812 68.868 0.242 0.000 0.864 567 T HN 0.419 nan 8.240 nan 0.000 0.444 568 P HA -0.005 nan 4.420 nan 0.000 0.218 568 P C 1.436 178.787 177.300 0.085 0.000 1.148 568 P CA 0.604 63.665 63.100 -0.066 0.000 0.822 568 P CB -0.053 31.453 31.700 -0.323 0.000 0.784 569 I N -1.566 119.050 120.570 0.076 0.000 2.480 569 I HA -0.085 4.088 4.170 0.005 0.000 0.251 569 I C 1.902 177.945 176.117 -0.124 0.000 1.124 569 I CA 1.047 62.369 61.300 0.036 0.000 1.444 569 I CB -0.555 37.409 38.000 -0.059 0.000 1.098 569 I HN -0.211 nan 8.210 nan 0.000 0.428 570 L N -0.740 120.413 121.223 -0.116 0.000 2.083 570 L HA -0.264 4.080 4.340 0.005 0.000 0.209 570 L C 2.680 179.488 176.870 -0.103 0.000 1.083 570 L CA 1.160 55.891 54.840 -0.182 0.000 0.752 570 L CB -0.959 41.110 42.059 0.016 0.000 0.899 570 L HN 0.336 nan 8.230 nan 0.000 0.433 571 C N 0.119 119.414 119.300 -0.008 0.000 2.413 571 C HA -0.232 4.232 4.460 0.005 0.000 0.277 571 C C 2.943 177.931 174.990 -0.003 0.000 1.228 571 C CA 1.533 60.563 59.018 0.019 0.000 1.731 571 C CB -0.785 26.974 27.740 0.031 0.000 2.042 571 C HN 0.649 nan 8.230 nan 0.000 0.468 572 Q N 0.703 120.504 119.800 0.001 0.000 2.297 572 Q HA -0.057 4.286 4.340 0.005 0.000 0.204 572 Q C 1.642 177.589 176.000 -0.088 0.000 0.962 572 Q CA 1.647 57.450 55.803 0.001 0.000 0.879 572 Q CB -0.352 28.441 28.738 0.092 0.000 0.947 572 Q HN 0.542 nan 8.270 nan 0.000 0.462 573 K N -0.439 119.834 120.400 -0.211 0.000 2.444 573 K HA 0.176 4.499 4.320 0.005 0.000 0.193 573 K C 0.551 177.049 176.600 -0.170 0.000 1.024 573 K CA 0.460 56.551 56.287 -0.326 0.000 1.077 573 K CB 0.228 32.252 32.500 -0.794 0.000 0.833 573 K HN 0.461 nan 8.250 nan 0.000 0.517 574 G N 0.841 109.618 108.800 -0.038 0.000 2.136 574 G HA2 -0.236 3.727 3.960 0.005 0.000 0.242 574 G HA3 -0.236 3.727 3.960 0.005 0.000 0.242 574 G C 0.480 175.568 174.900 0.313 0.000 0.989 574 G CA -0.101 45.074 45.100 0.126 0.000 0.682 574 G HN 0.224 nan 8.290 nan 0.000 0.522 575 F N 0.011 119.927 119.950 -0.057 0.000 2.416 575 F HA 0.377 4.907 4.527 0.005 0.000 0.296 575 F C 1.651 177.442 175.800 -0.015 0.000 1.099 575 F CA 0.518 58.452 58.000 -0.110 0.000 1.427 575 F CB -0.149 38.649 39.000 -0.337 0.000 1.079 575 F HN 0.558 nan 8.300 nan 0.000 0.536 576 V N -3.759 116.273 119.914 0.197 0.000 3.159 576 V HA 0.565 4.688 4.120 0.005 0.000 0.308 576 V C 0.534 176.683 176.094 0.092 0.000 1.190 576 V CA -0.059 62.320 62.300 0.133 0.000 1.037 576 V CB 1.491 33.393 31.823 0.132 0.000 1.060 576 V HN 0.051 nan 8.190 nan 0.000 0.437 577 T N -1.889 112.706 114.554 0.067 0.000 3.004 577 T HA 0.262 4.616 4.350 0.005 0.000 0.243 577 T C 1.279 176.000 174.700 0.036 0.000 1.020 577 T CA 1.081 63.209 62.100 0.047 0.000 1.145 577 T CB -0.004 68.885 68.868 0.036 0.000 0.876 577 T HN 0.679 nan 8.240 nan 0.000 0.449 578 K N 0.207 120.625 120.400 0.031 0.000 2.380 578 K HA 0.287 4.611 4.320 0.005 0.000 0.200 578 K C -0.488 176.129 176.600 0.028 0.000 1.201 578 K CA 0.268 56.566 56.287 0.019 0.000 0.916 578 K CB 0.722 33.222 32.500 0.001 0.000 1.187 578 K HN 0.258 nan 8.250 nan 0.000 0.498 579 D N -1.130 119.284 120.400 0.023 0.000 2.859 579 D HA 0.065 4.708 4.640 0.005 0.000 0.223 579 D C 0.511 176.830 176.300 0.031 0.000 1.218 579 D CA -0.729 53.272 54.000 0.000 0.000 0.850 579 D CB 0.813 41.544 40.800 -0.116 0.000 1.656 579 D HN 0.110 nan 8.370 nan 0.000 0.484 580 W N 3.822 125.168 121.300 0.077 0.000 2.350 580 W HA -0.134 4.529 4.660 0.006 0.000 0.289 580 W C 0.561 177.150 176.519 0.116 0.000 1.215 580 W CA 0.630 58.043 57.345 0.114 0.000 1.236 580 W CB -0.592 28.974 29.460 0.176 0.000 1.130 580 W HN 0.336 nan 8.180 nan 0.000 0.541 581 K N 1.439 121.385 120.400 -0.757 0.000 2.360 581 K HA -0.169 4.154 4.320 0.005 0.000 0.201 581 K C 1.679 178.092 176.600 -0.312 0.000 1.046 581 K CA 1.841 57.745 56.287 -0.638 0.000 0.945 581 K CB -0.314 31.705 32.500 -0.801 0.000 0.750 581 K HN 0.461 nan 8.250 nan 0.000 0.464 582 E N 1.112 121.215 120.200 -0.162 0.000 2.418 582 E HA -0.107 4.246 4.350 0.005 0.000 0.197 582 E C 1.644 178.204 176.600 -0.068 0.000 1.026 582 E CA 0.409 56.761 56.400 -0.080 0.000 0.862 582 E CB -0.364 29.338 29.700 0.004 0.000 0.799 582 E HN 0.269 nan 8.360 nan 0.000 0.518 583 L N 1.328 122.554 121.223 0.005 0.000 2.265 583 L HA -0.161 4.182 4.340 0.005 0.000 0.215 583 L C 2.625 179.392 176.870 -0.172 0.000 1.117 583 L CA 1.127 56.009 54.840 0.069 0.000 0.782 583 L CB -0.493 41.733 42.059 0.279 0.000 0.914 583 L HN 0.103 nan 8.230 nan 0.000 0.441 584 K N -0.269 119.698 120.400 -0.723 0.000 2.113 584 K HA -0.208 4.115 4.320 0.005 0.000 0.208 584 K C 1.492 177.656 176.600 -0.726 0.000 1.047 584 K CA 1.380 56.877 56.287 -1.317 0.000 0.928 584 K CB 0.033 31.345 32.500 -1.980 0.000 0.716 584 K HN 0.444 nan 8.250 nan 0.000 0.446 585 H N -0.926 118.016 119.070 -0.213 0.000 2.542 585 H HA 0.133 4.693 4.556 0.005 0.000 0.283 585 H C -0.057 175.247 175.328 -0.040 0.000 1.059 585 H CA -0.056 55.929 56.048 -0.105 0.000 1.162 585 H CB 0.442 30.143 29.762 -0.102 0.000 1.539 585 H HN 0.036 nan 8.280 nan 0.000 0.543 586 S N 1.218 116.946 115.700 0.047 0.000 2.545 586 S HA 0.126 4.599 4.470 0.005 0.000 0.275 586 S C 1.552 176.174 174.600 0.036 0.000 1.299 586 S CA -0.063 58.176 58.200 0.065 0.000 1.048 586 S CB 0.991 64.264 63.200 0.122 0.000 0.938 586 S HN 0.444 nan 8.310 nan 0.000 0.496 587 S N 5.043 120.746 115.700 0.004 0.000 2.357 587 S HA 0.019 4.492 4.470 0.005 0.000 0.221 587 S C 1.457 176.016 174.600 -0.069 0.000 1.031 587 S CA 0.385 58.578 58.200 -0.013 0.000 0.982 587 S CB -0.341 62.850 63.200 -0.015 0.000 0.853 587 S HN 0.690 nan 8.310 nan 0.000 0.458 588 K N 0.714 120.991 120.400 -0.205 0.000 2.365 588 K HA 0.133 4.456 4.320 0.005 0.000 0.197 588 K C 0.617 176.920 176.600 -0.495 0.000 1.042 588 K CA 0.716 56.765 56.287 -0.397 0.000 0.987 588 K CB -0.245 31.913 32.500 -0.570 0.000 0.779 588 K HN 0.586 nan 8.250 nan 0.000 0.484 589 H N -0.675 118.389 119.070 -0.009 0.000 2.567 589 H HA 0.161 4.720 4.556 0.005 0.000 0.267 589 H C 1.177 176.559 175.328 0.091 0.000 1.148 589 H CA -0.176 55.880 56.048 0.014 0.000 1.031 589 H CB 0.717 30.430 29.762 -0.082 0.000 1.691 589 H HN 0.293 nan 8.280 nan 0.000 0.588 590 E N 1.601 121.907 120.200 0.177 0.000 2.110 590 E HA -0.158 4.195 4.350 0.005 0.000 0.193 590 E C 2.128 178.874 176.600 0.244 0.000 0.988 590 E CA 0.610 57.134 56.400 0.206 0.000 0.804 590 E CB 0.330 30.171 29.700 0.234 0.000 0.745 590 E HN 0.270 nan 8.360 nan 0.000 0.458 591 R N 0.118 120.748 120.500 0.216 0.000 2.090 591 R HA -0.123 4.221 4.340 0.005 0.000 0.228 591 R C 2.506 178.691 176.300 -0.190 0.000 1.110 591 R CA 0.793 56.956 56.100 0.105 0.000 0.973 591 R CB -0.198 30.150 30.300 0.080 0.000 0.869 591 R HN 0.193 nan 8.270 nan 0.000 0.440 592 L N 0.419 121.647 121.223 0.008 0.000 2.043 592 L HA -0.236 4.107 4.340 0.005 0.000 0.212 592 L C 1.953 178.944 176.870 0.201 0.000 1.075 592 L CA 1.833 56.784 54.840 0.185 0.000 0.752 592 L CB -0.936 41.358 42.059 0.393 0.000 0.891 592 L HN 0.240 nan 8.230 nan 0.000 0.432 593 Y N -0.816 119.529 120.300 0.076 0.000 2.114 593 Y HA -0.370 4.184 4.550 0.005 0.000 0.282 593 Y C 2.305 178.136 175.900 -0.116 0.000 1.165 593 Y CA 2.310 60.405 58.100 -0.008 0.000 1.148 593 Y CB -0.765 37.535 38.460 -0.266 0.000 0.972 593 Y HN 0.314 nan 8.280 nan 0.000 0.504 594 Y N -1.629 118.602 120.300 -0.115 0.000 2.293 594 Y HA -0.234 4.319 4.550 0.005 0.000 0.291 594 Y C 2.246 178.210 175.900 0.107 0.000 1.137 594 Y CA 1.542 59.569 58.100 -0.123 0.000 1.202 594 Y CB -0.900 37.403 38.460 -0.262 0.000 0.990 594 Y HN 0.149 nan 8.280 nan 0.000 0.537 595 Y N -0.248 120.110 120.300 0.097 0.000 2.097 595 Y HA -0.254 4.300 4.550 0.006 0.000 0.282 595 Y C 2.323 178.182 175.900 -0.067 0.000 1.152 595 Y CA 1.000 59.026 58.100 -0.124 0.000 1.136 595 Y CB -1.192 37.215 38.460 -0.089 0.000 0.975 595 Y HN 0.082 nan 8.280 nan 0.000 0.498 596 L N -0.300 120.971 121.223 0.079 0.000 2.109 596 L HA -0.177 4.166 4.340 0.005 0.000 0.207 596 L C 2.508 179.217 176.870 -0.268 0.000 1.086 596 L CA 1.325 56.083 54.840 -0.137 0.000 0.760 596 L CB -0.509 41.379 42.059 -0.286 0.000 0.910 596 L HN 0.133 nan 8.230 nan 0.000 0.437 597 K N 0.674 120.940 120.400 -0.224 0.000 2.057 597 K HA -0.231 4.092 4.320 0.005 0.000 0.207 597 K C 2.214 178.836 176.600 0.037 0.000 1.049 597 K CA 1.395 57.618 56.287 -0.107 0.000 0.931 597 K CB -0.087 32.173 32.500 -0.400 0.000 0.714 597 K HN 0.090 nan 8.250 nan 0.000 0.440 598 L N 1.740 123.026 121.223 0.104 0.000 2.012 598 L HA -0.169 4.174 4.340 0.005 0.000 0.210 598 L C 2.052 179.022 176.870 0.166 0.000 1.073 598 L CA 1.579 56.519 54.840 0.165 0.000 0.748 598 L CB -0.328 41.877 42.059 0.243 0.000 0.891 598 L HN 0.229 nan 8.230 nan 0.000 0.431 599 I N -1.182 119.504 120.570 0.194 0.000 2.127 599 I HA -0.359 3.815 4.170 0.005 0.000 0.241 599 I C 2.723 178.909 176.117 0.114 0.000 1.075 599 I CA 1.720 63.153 61.300 0.222 0.000 1.334 599 I CB -0.682 37.373 38.000 0.091 0.000 1.040 599 I HN 0.398 nan 8.210 nan 0.000 0.405 600 S N 0.591 116.378 115.700 0.146 0.000 2.359 600 S HA -0.247 4.226 4.470 0.005 0.000 0.224 600 S C 1.719 176.439 174.600 0.200 0.000 1.035 600 S CA 2.089 60.422 58.200 0.223 0.000 1.018 600 S CB -0.353 62.940 63.200 0.156 0.000 0.876 600 S HN 0.376 nan 8.310 nan 0.000 0.448 601 D N 0.524 121.005 120.400 0.136 0.000 2.219 601 D HA -0.006 4.638 4.640 0.005 0.000 0.205 601 D C 2.267 178.612 176.300 0.074 0.000 0.970 601 D CA 0.817 54.876 54.000 0.098 0.000 0.851 601 D CB -0.214 40.634 40.800 0.081 0.000 0.943 601 D HN 0.466 nan 8.370 nan 0.000 0.488 602 R N 0.377 120.919 120.500 0.070 0.000 2.093 602 R HA 0.153 4.496 4.340 0.005 0.000 0.224 602 R C 2.236 178.550 176.300 0.024 0.000 1.101 602 R CA 0.933 57.045 56.100 0.019 0.000 0.979 602 R CB -0.131 30.128 30.300 -0.069 0.000 0.877 602 R HN 0.050 nan 8.270 nan 0.000 0.441 603 A N 1.064 123.891 122.820 0.012 0.000 1.972 603 A HA -0.153 4.170 4.320 0.005 0.000 0.219 603 A C 2.063 179.677 177.584 0.050 0.000 1.169 603 A CA 1.850 53.791 52.037 -0.160 0.000 0.635 603 A CB -0.372 18.086 19.000 -0.903 0.000 0.810 603 A HN 0.403 nan 8.150 nan 0.000 0.446 604 S N -2.365 113.418 115.700 0.138 0.000 2.593 604 S HA 0.385 4.858 4.470 0.005 0.000 0.217 604 S C 1.407 176.055 174.600 0.080 0.000 0.966 604 S CA 1.069 59.339 58.200 0.116 0.000 0.914 604 S CB -0.098 63.131 63.200 0.047 0.000 0.776 604 S HN 1.886 nan 8.310 nan 0.000 0.523 605 G N 1.176 110.020 108.800 0.074 0.000 2.175 605 G HA2 -0.240 3.723 3.960 0.005 0.000 0.244 605 G HA3 -0.240 3.723 3.960 0.005 0.000 0.244 605 G C 0.711 175.652 174.900 0.070 0.000 0.982 605 G CA 0.336 45.482 45.100 0.076 0.000 0.641 605 G HN 0.438 nan 8.290 nan 0.000 0.527 606 E N -0.357 119.880 120.200 0.062 0.000 2.208 606 E HA 0.145 4.498 4.350 0.005 0.000 0.193 606 E C 1.304 177.941 176.600 0.061 0.000 0.988 606 E CA 0.733 57.169 56.400 0.059 0.000 0.828 606 E CB 0.121 29.853 29.700 0.054 0.000 0.763 606 E HN 0.640 nan 8.360 nan 0.000 0.478 607 L N 1.420 122.674 121.223 0.051 0.000 2.370 607 L HA 0.356 4.699 4.340 0.005 0.000 0.266 607 L C -2.397 174.502 176.870 0.048 0.000 1.002 607 L CA -2.242 52.619 54.840 0.035 0.000 0.818 607 L CB 2.480 44.526 42.059 -0.023 0.000 1.325 607 L HN -0.188 nan 8.230 nan 0.000 0.418 608 P HA 0.126 nan 4.420 nan 0.000 0.275 608 P C -0.489 176.894 177.300 0.138 0.000 1.228 608 P CA -0.312 62.891 63.100 0.171 0.000 0.786 608 P CB 0.765 32.672 31.700 0.345 0.000 0.927 609 T N -0.957 113.650 114.554 0.089 0.000 2.856 609 T HA 0.034 4.387 4.350 0.005 0.000 0.306 609 T C 1.424 176.226 174.700 0.170 0.000 1.062 609 T CA 0.012 62.137 62.100 0.042 0.000 1.083 609 T CB -0.686 68.160 68.868 -0.036 0.000 0.984 609 T HN 0.353 nan 8.240 nan 0.000 0.542 610 T N 1.791 116.396 114.554 0.086 0.000 2.699 610 T HA -0.160 4.194 4.350 0.005 0.000 0.268 610 T C 2.376 176.822 174.700 -0.424 0.000 1.036 610 T CA 1.638 63.611 62.100 -0.210 0.000 1.147 610 T CB -0.883 67.736 68.868 -0.415 0.000 0.862 610 T HN 0.825 nan 8.240 nan 0.000 0.446 611 A N 1.386 124.053 122.820 -0.255 0.000 1.933 611 A HA -0.135 4.188 4.320 0.005 0.000 0.218 611 A C 2.198 179.769 177.584 -0.022 0.000 1.175 611 A CA 2.100 54.035 52.037 -0.170 0.000 0.628 611 A CB -0.479 18.482 19.000 -0.066 0.000 0.814 611 A HN 0.392 nan 8.150 nan 0.000 0.444 612 K N -0.850 119.578 120.400 0.046 0.000 2.031 612 K HA -0.049 4.274 4.320 0.005 0.000 0.205 612 K C 1.608 178.294 176.600 0.144 0.000 1.049 612 K CA 1.450 57.793 56.287 0.094 0.000 0.939 612 K CB -0.763 31.809 32.500 0.120 0.000 0.717 612 K HN 0.295 nan 8.250 nan 0.000 0.438 613 F N 0.332 120.338 119.950 0.093 0.000 2.063 613 F HA -0.265 4.265 4.527 0.005 0.000 0.298 613 F C 1.722 177.657 175.800 0.225 0.000 1.109 613 F CA 1.801 59.878 58.000 0.129 0.000 1.212 613 F CB -0.344 38.661 39.000 0.009 0.000 0.973 613 F HN 0.028 nan 8.300 nan 0.000 0.480 614 F N 0.385 120.357 119.950 0.038 0.000 2.102 614 F HA -0.155 4.375 4.527 0.005 0.000 0.298 614 F C 2.682 178.430 175.800 -0.087 0.000 1.105 614 F CA 1.698 59.661 58.000 -0.062 0.000 1.239 614 F CB -1.490 37.457 39.000 -0.088 0.000 0.991 614 F HN -0.030 nan 8.300 nan 0.000 0.474 615 R N 0.467 121.031 120.500 0.106 0.000 2.070 615 R HA -0.171 4.172 4.340 0.005 0.000 0.233 615 R C 2.101 178.329 176.300 -0.120 0.000 1.137 615 R CA 1.639 57.708 56.100 -0.051 0.000 0.945 615 R CB -0.303 29.948 30.300 -0.081 0.000 0.845 615 R HN 0.150 nan 8.270 nan 0.000 0.430 616 N N 0.478 119.116 118.700 -0.103 0.000 2.060 616 N HA -0.239 4.504 4.740 0.005 0.000 0.195 616 N C 1.512 176.908 175.510 -0.190 0.000 1.028 616 N CA 1.622 54.580 53.050 -0.154 0.000 0.861 616 N CB -0.659 37.727 38.487 -0.168 0.000 1.029 616 N HN 0.192 nan 8.380 nan 0.000 0.428 617 F N 1.635 121.386 119.950 -0.332 0.000 2.065 617 F HA -0.215 4.315 4.527 0.006 0.000 0.298 617 F C 2.274 177.946 175.800 -0.213 0.000 1.112 617 F CA 1.222 59.042 58.000 -0.299 0.000 1.212 617 F CB -0.491 38.320 39.000 -0.316 0.000 0.975 617 F HN -0.178 nan 8.300 nan 0.000 0.476 618 V N 0.697 120.606 119.914 -0.008 0.000 2.407 618 V HA -0.312 3.811 4.120 0.005 0.000 0.248 618 V C 2.405 178.202 176.094 -0.495 0.000 1.055 618 V CA 2.016 64.205 62.300 -0.184 0.000 1.049 618 V CB -0.662 31.028 31.823 -0.221 0.000 0.662 618 V HN 0.391 nan 8.190 nan 0.000 0.455 619 L N -0.753 120.163 121.223 -0.513 0.000 2.156 619 L HA -0.138 4.205 4.340 0.005 0.000 0.208 619 L C 2.270 178.973 176.870 -0.278 0.000 1.095 619 L CA 1.287 55.767 54.840 -0.599 0.000 0.770 619 L CB -0.382 41.473 42.059 -0.340 0.000 0.914 619 L HN 0.367 nan 8.230 nan 0.000 0.439 620 Q N -1.662 117.997 119.800 -0.236 0.000 2.319 620 Q HA 0.039 4.382 4.340 0.005 0.000 0.202 620 Q C 0.357 176.235 176.000 -0.203 0.000 0.896 620 Q CA -0.139 55.558 55.803 -0.176 0.000 0.942 620 Q CB 0.227 28.842 28.738 -0.206 0.000 1.083 620 Q HN 0.348 nan 8.270 nan 0.000 0.510 621 H N 1.296 120.187 119.070 -0.298 0.000 2.722 621 H HA 0.053 4.612 4.556 0.006 0.000 0.328 621 H C -1.884 173.385 175.328 -0.098 0.000 1.067 621 H CA -1.675 54.208 56.048 -0.275 0.000 1.447 621 H CB 1.487 31.093 29.762 -0.259 0.000 1.469 621 H HN -0.083 nan 8.280 nan 0.000 0.544 622 P HA -0.112 nan 4.420 nan 0.000 0.221 622 P C 0.357 177.679 177.300 0.037 0.000 1.145 622 P CA 1.128 64.143 63.100 -0.142 0.000 0.795 622 P CB 0.373 31.942 31.700 -0.218 0.000 0.775 623 D N -3.172 117.383 120.400 0.258 0.000 2.328 623 D HA 0.001 4.644 4.640 0.005 0.000 0.221 623 D C 0.190 176.600 176.300 0.184 0.000 1.072 623 D CA -0.097 54.048 54.000 0.242 0.000 0.850 623 D CB -0.533 40.442 40.800 0.292 0.000 0.922 623 D HN 0.186 nan 8.370 nan 0.000 0.516 624 Y N 1.966 122.291 120.300 0.041 0.000 2.442 624 Y HA 0.094 4.648 4.550 0.005 0.000 0.330 624 Y C 0.863 176.657 175.900 -0.177 0.000 1.129 624 Y CA -0.161 57.878 58.100 -0.102 0.000 1.365 624 Y CB 0.777 39.133 38.460 -0.174 0.000 1.233 624 Y HN -0.357 nan 8.280 nan 0.000 0.529 625 K N 5.456 125.388 120.400 -0.781 0.000 2.498 625 K HA 0.089 4.412 4.320 0.005 0.000 0.207 625 K C -0.188 176.057 176.600 -0.591 0.000 1.033 625 K CA 0.064 56.047 56.287 -0.508 0.000 1.138 625 K CB -0.510 31.850 32.500 -0.233 0.000 0.860 625 K HN 0.940 nan 8.250 nan 0.000 0.490 626 H N 0.847 119.175 119.070 -1.237 0.000 2.861 626 H HA -0.154 4.405 4.556 0.005 0.000 0.289 626 H C -0.188 174.993 175.328 -0.245 0.000 1.176 626 H CA 1.359 57.066 56.048 -0.567 0.000 1.146 626 H CB -1.280 28.386 29.762 -0.161 0.000 1.330 626 H HN 0.486 nan 8.280 nan 0.000 0.379 627 D N -2.117 118.136 120.400 -0.245 0.000 2.540 627 D HA 0.212 4.855 4.640 0.005 0.000 0.229 627 D C 0.602 177.068 176.300 0.277 0.000 1.250 627 D CA 0.304 54.333 54.000 0.048 0.000 0.817 627 D CB 0.379 41.186 40.800 0.013 0.000 1.060 627 D HN 0.090 nan 8.370 nan 0.000 0.508 628 S N -0.772 115.209 115.700 0.469 0.000 2.857 628 S HA -0.183 4.290 4.470 0.005 0.000 0.268 628 S C 0.251 175.146 174.600 0.492 0.000 1.297 628 S CA 0.604 59.182 58.200 0.630 0.000 1.280 628 S CB -1.405 62.175 63.200 0.634 0.000 1.562 628 S HN 0.494 nan 8.310 nan 0.000 0.661 629 K N 0.891 121.444 120.400 0.256 0.000 2.201 629 K HA 0.527 4.850 4.320 0.005 0.000 0.278 629 K C -0.114 176.495 176.600 0.014 0.000 1.027 629 K CA -0.203 56.037 56.287 -0.079 0.000 0.909 629 K CB 0.882 33.227 32.500 -0.260 0.000 1.062 629 K HN 0.293 nan 8.250 nan 0.000 0.465 630 I N 2.877 123.386 120.570 -0.101 0.000 2.307 630 I HA 0.048 4.221 4.170 0.005 0.000 0.289 630 I C 0.616 176.646 176.117 -0.145 0.000 1.021 630 I CA -0.387 60.852 61.300 -0.102 0.000 1.224 630 I CB 1.179 39.101 38.000 -0.130 0.000 1.376 630 I HN 0.614 nan 8.210 nan 0.000 0.470 631 S N 5.377 121.011 115.700 -0.111 0.000 2.672 631 S HA 0.368 4.841 4.470 0.005 0.000 0.276 631 S C 0.967 175.520 174.600 -0.078 0.000 1.207 631 S CA -0.843 57.300 58.200 -0.094 0.000 1.002 631 S CB 1.744 64.904 63.200 -0.065 0.000 0.998 631 S HN 0.565 nan 8.310 nan 0.000 0.542 632 K N 0.738 121.114 120.400 -0.040 0.000 2.113 632 K HA -0.139 4.184 4.320 0.005 0.000 0.208 632 K C 2.395 179.010 176.600 0.025 0.000 1.047 632 K CA 1.594 57.880 56.287 -0.003 0.000 0.928 632 K CB -0.585 31.924 32.500 0.015 0.000 0.716 632 K HN 0.641 nan 8.250 nan 0.000 0.446 633 S N 1.148 116.855 115.700 0.012 0.000 2.355 633 S HA -0.101 4.373 4.470 0.005 0.000 0.222 633 S C 2.010 176.620 174.600 0.017 0.000 1.031 633 S CA 0.833 59.069 58.200 0.059 0.000 0.993 633 S CB -0.155 63.079 63.200 0.058 0.000 0.859 633 S HN 0.206 nan 8.310 nan 0.000 0.453 634 I N 1.684 122.149 120.570 -0.175 0.000 2.202 634 I HA -0.153 4.020 4.170 0.005 0.000 0.242 634 I C 2.560 178.582 176.117 -0.158 0.000 1.091 634 I CA 1.491 62.551 61.300 -0.400 0.000 1.368 634 I CB -0.675 37.097 38.000 -0.381 0.000 1.058 634 I HN 0.403 nan 8.210 nan 0.000 0.410 635 N N 0.809 119.421 118.700 -0.146 0.000 2.061 635 N HA -0.315 4.428 4.740 0.005 0.000 0.193 635 N C 1.992 177.421 175.510 -0.135 0.000 1.030 635 N CA 1.791 54.719 53.050 -0.203 0.000 0.856 635 N CB -0.418 37.931 38.487 -0.231 0.000 1.023 635 N HN 0.351 nan 8.380 nan 0.000 0.424 636 Y N 1.122 121.368 120.300 -0.090 0.000 2.097 636 Y HA -0.235 4.318 4.550 0.005 0.000 0.282 636 Y C 1.786 177.736 175.900 0.083 0.000 1.152 636 Y CA 2.243 60.355 58.100 0.020 0.000 1.136 636 Y CB -0.607 37.893 38.460 0.068 0.000 0.975 636 Y HN 0.156 nan 8.280 nan 0.000 0.498 637 D N 0.039 120.482 120.400 0.071 0.000 2.117 637 D HA -0.170 4.473 4.640 0.005 0.000 0.197 637 D C 2.200 178.411 176.300 -0.149 0.000 0.987 637 D CA 1.383 55.436 54.000 0.088 0.000 0.829 637 D CB -0.643 40.456 40.800 0.499 0.000 0.961 637 D HN 0.421 nan 8.370 nan 0.000 0.460 638 L N 0.735 121.726 121.223 -0.388 0.000 1.989 638 L HA -0.139 4.204 4.340 0.005 0.000 0.211 638 L C 2.110 178.570 176.870 -0.683 0.000 1.071 638 L CA 1.591 55.783 54.840 -1.080 0.000 0.749 638 L CB -0.610 40.909 42.059 -0.900 0.000 0.890 638 L HN 0.003 nan 8.230 nan 0.000 0.431 639 L N -1.142 119.836 121.223 -0.409 0.000 2.275 639 L HA -0.104 4.239 4.340 0.005 0.000 0.215 639 L C 2.389 179.286 176.870 0.045 0.000 1.119 639 L CA 0.866 55.596 54.840 -0.184 0.000 0.790 639 L CB -0.733 41.235 42.059 -0.152 0.000 0.919 639 L HN 0.240 nan 8.230 nan 0.000 0.443 640 S N -0.503 115.137 115.700 -0.100 0.000 2.356 640 S HA -0.164 4.309 4.470 0.005 0.000 0.223 640 S C 2.064 176.553 174.600 -0.185 0.000 1.032 640 S CA 1.823 59.875 58.200 -0.246 0.000 1.005 640 S CB -0.331 62.635 63.200 -0.390 0.000 0.867 640 S HN 0.413 nan 8.310 nan 0.000 0.449 641 T N 1.550 115.990 114.554 -0.190 0.000 2.720 641 T HA -0.151 4.202 4.350 0.005 0.000 0.268 641 T C 2.022 176.652 174.700 -0.116 0.000 1.037 641 T CA 1.412 63.439 62.100 -0.123 0.000 1.144 641 T CB -0.646 68.116 68.868 -0.177 0.000 0.864 641 T HN 0.450 nan 8.240 nan 0.000 0.444 642 C N 1.311 120.507 119.300 -0.174 0.000 2.425 642 C HA -0.086 4.378 4.460 0.005 0.000 0.277 642 C C 2.650 177.636 174.990 -0.007 0.000 1.280 642 C CA 0.605 59.565 59.018 -0.097 0.000 1.744 642 C CB -1.025 26.649 27.740 -0.109 0.000 1.989 642 C HN 0.625 nan 8.230 nan 0.000 0.491 643 D N 0.348 120.758 120.400 0.017 0.000 2.097 643 D HA -0.122 4.521 4.640 0.005 0.000 0.195 643 D C 2.418 178.805 176.300 0.145 0.000 0.989 643 D CA 1.346 55.395 54.000 0.082 0.000 0.827 643 D CB -0.233 40.496 40.800 -0.118 0.000 0.966 643 D HN 0.396 nan 8.370 nan 0.000 0.456 644 R N -0.330 120.188 120.500 0.029 0.000 2.081 644 R HA -0.051 4.293 4.340 0.005 0.000 0.235 644 R C 2.629 178.962 176.300 0.054 0.000 1.131 644 R CA 0.846 56.976 56.100 0.050 0.000 0.960 644 R CB -0.392 29.912 30.300 0.007 0.000 0.856 644 R HN 0.291 nan 8.270 nan 0.000 0.436 645 L N 0.027 121.256 121.223 0.011 0.000 2.012 645 L HA -0.207 4.136 4.340 0.005 0.000 0.210 645 L C 2.393 179.255 176.870 -0.013 0.000 1.073 645 L CA 1.594 56.433 54.840 -0.002 0.000 0.748 645 L CB -0.818 41.202 42.059 -0.064 0.000 0.891 645 L HN 0.238 nan 8.230 nan 0.000 0.431 646 T N -1.876 112.642 114.554 -0.060 0.000 2.737 646 T HA -0.252 4.101 4.350 0.005 0.000 0.269 646 T C 1.250 175.746 174.700 -0.341 0.000 1.040 646 T CA 1.687 63.667 62.100 -0.199 0.000 1.142 646 T CB -0.383 68.313 68.868 -0.287 0.000 0.861 646 T HN 0.457 nan 8.240 nan 0.000 0.456 647 H N 0.150 119.225 119.070 0.010 0.000 2.520 647 H HA 0.474 5.034 4.556 0.005 0.000 0.284 647 H C 0.621 175.942 175.328 -0.012 0.000 1.037 647 H CA -0.260 55.788 56.048 -0.001 0.000 1.168 647 H CB -0.217 29.535 29.762 -0.016 0.000 1.497 647 H HN 0.093 nan 8.280 nan 0.000 0.547 648 L N 0.870 122.112 121.223 0.032 0.000 3.865 648 L HA -0.218 4.125 4.340 0.005 0.000 0.408 648 L C -0.459 176.422 176.870 0.018 0.000 1.209 648 L CA 0.270 55.113 54.840 0.005 0.000 0.940 648 L CB -1.141 40.901 42.059 -0.028 0.000 1.971 648 L HN 0.406 nan 8.230 nan 0.000 0.899 649 D N 0.630 121.055 120.400 0.040 0.000 2.411 649 D HA 0.177 4.821 4.640 0.005 0.000 0.225 649 D C 0.635 176.951 176.300 0.026 0.000 1.156 649 D CA -0.120 53.898 54.000 0.030 0.000 0.874 649 D CB 1.034 41.854 40.800 0.034 0.000 1.034 649 D HN 0.125 nan 8.370 nan 0.000 0.502 650 D N 1.509 121.920 120.400 0.018 0.000 2.325 650 D HA -0.055 4.588 4.640 0.005 0.000 0.225 650 D C 1.607 177.924 176.300 0.029 0.000 1.096 650 D CA 0.224 54.240 54.000 0.028 0.000 0.844 650 D CB 0.238 41.048 40.800 0.018 0.000 0.925 650 D HN 0.377 nan 8.370 nan 0.000 0.513 651 S N -0.443 115.270 115.700 0.022 0.000 2.440 651 S HA -0.141 4.332 4.470 0.005 0.000 0.238 651 S C 1.531 176.148 174.600 0.029 0.000 1.010 651 S CA 0.768 58.979 58.200 0.019 0.000 0.972 651 S CB -0.105 63.101 63.200 0.010 0.000 0.774 651 S HN 0.166 nan 8.310 nan 0.000 0.501 652 K N 0.443 120.869 120.400 0.043 0.000 2.399 652 K HA 0.336 4.659 4.320 0.005 0.000 0.204 652 K C 1.058 177.703 176.600 0.075 0.000 1.023 652 K CA 0.269 56.590 56.287 0.056 0.000 1.127 652 K CB 0.257 32.797 32.500 0.066 0.000 0.856 652 K HN 0.464 nan 8.250 nan 0.000 0.514 653 G N 1.894 110.736 108.800 0.069 0.000 2.166 653 G HA2 -0.343 3.620 3.960 0.005 0.000 0.260 653 G HA3 -0.343 3.620 3.960 0.005 0.000 0.260 653 G C 0.620 175.596 174.900 0.127 0.000 0.986 653 G CA 0.883 46.033 45.100 0.084 0.000 0.683 653 G HN 0.471 nan 8.290 nan 0.000 0.527 654 E N -0.916 119.369 120.200 0.142 0.000 2.106 654 E HA 0.022 4.375 4.350 0.005 0.000 0.192 654 E C 2.487 179.186 176.600 0.165 0.000 0.984 654 E CA 1.174 57.702 56.400 0.214 0.000 0.806 654 E CB -0.068 29.755 29.700 0.205 0.000 0.750 654 E HN 0.475 nan 8.360 nan 0.000 0.458 655 L N 0.590 121.874 121.223 0.102 0.000 2.056 655 L HA -0.136 4.207 4.340 0.005 0.000 0.207 655 L C 2.213 179.128 176.870 0.077 0.000 1.078 655 L CA 1.709 56.597 54.840 0.080 0.000 0.749 655 L CB -0.474 41.607 42.059 0.037 0.000 0.901 655 L HN 0.046 nan 8.230 nan 0.000 0.433 656 T N -1.605 112.994 114.554 0.076 0.000 2.746 656 T HA -0.204 4.149 4.350 0.005 0.000 0.267 656 T C 2.093 176.868 174.700 0.123 0.000 1.039 656 T CA 1.587 63.732 62.100 0.075 0.000 1.142 656 T CB -0.333 68.574 68.868 0.066 0.000 0.866 656 T HN 0.443 nan 8.240 nan 0.000 0.444 657 S N 0.147 115.963 115.700 0.192 0.000 2.382 657 S HA -0.083 4.390 4.470 0.005 0.000 0.228 657 S C 1.695 176.519 174.600 0.374 0.000 1.027 657 S CA 0.878 59.253 58.200 0.292 0.000 0.991 657 S CB -0.405 63.036 63.200 0.402 0.000 0.823 657 S HN 0.455 nan 8.310 nan 0.000 0.469 658 F N 1.683 121.643 119.950 0.016 0.000 2.179 658 F HA 0.354 4.884 4.527 0.005 0.000 0.292 658 F C 1.554 177.300 175.800 -0.089 0.000 1.089 658 F CA 0.968 58.825 58.000 -0.238 0.000 1.295 658 F CB -0.359 38.153 39.000 -0.813 0.000 1.041 658 F HN 0.155 nan 8.300 nan 0.000 0.487 659 L N 0.033 121.138 121.223 -0.197 0.000 2.592 659 L HA 0.313 4.656 4.340 0.005 0.000 0.227 659 L C 0.924 177.752 176.870 -0.071 0.000 1.127 659 L CA 0.255 54.947 54.840 -0.246 0.000 0.884 659 L CB -1.188 40.757 42.059 -0.190 0.000 1.065 659 L HN 0.303 nan 8.230 nan 0.000 0.457 660 G N -0.103 108.700 108.800 0.003 0.000 2.785 660 G HA2 -0.199 3.764 3.960 0.005 0.000 0.685 660 G HA3 -0.199 3.764 3.960 0.005 0.000 0.685 660 G C 0.741 175.664 174.900 0.039 0.000 1.480 660 G CA -0.238 44.887 45.100 0.042 0.000 0.915 660 G HN 0.202 nan 8.290 nan 0.000 0.576 661 A N 0.175 123.026 122.820 0.051 0.000 1.902 661 A HA -0.011 4.312 4.320 0.005 0.000 0.217 661 A C 2.183 179.794 177.584 0.044 0.000 1.181 661 A CA 2.470 54.534 52.037 0.044 0.000 0.623 661 A CB -0.429 18.600 19.000 0.049 0.000 0.818 661 A HN 1.170 nan 8.150 nan 0.000 0.443 662 E N -0.324 119.920 120.200 0.073 0.000 2.028 662 E HA -0.149 4.204 4.350 0.005 0.000 0.191 662 E C 1.894 178.539 176.600 0.076 0.000 0.988 662 E CA 1.216 57.679 56.400 0.104 0.000 0.799 662 E CB -0.237 29.570 29.700 0.177 0.000 0.755 662 E HN 0.616 nan 8.360 nan 0.000 0.447 663 I N 1.167 121.789 120.570 0.086 0.000 2.226 663 I HA -0.273 3.900 4.170 0.005 0.000 0.245 663 I C 2.579 178.644 176.117 -0.085 0.000 1.100 663 I CA 1.157 62.471 61.300 0.023 0.000 1.374 663 I CB -0.300 37.757 38.000 0.094 0.000 1.057 663 I HN 0.220 nan 8.210 nan 0.000 0.413 664 A N 0.125 122.908 122.820 -0.061 0.000 1.902 664 A HA -0.209 4.114 4.320 0.005 0.000 0.217 664 A C 2.248 179.775 177.584 -0.096 0.000 1.181 664 A CA 1.578 53.564 52.037 -0.084 0.000 0.623 664 A CB -0.427 18.553 19.000 -0.033 0.000 0.818 664 A HN 0.323 nan 8.150 nan 0.000 0.443 665 E N -1.216 118.948 120.200 -0.060 0.000 2.072 665 E HA -0.171 4.182 4.350 0.005 0.000 0.191 665 E C 1.779 178.304 176.600 -0.126 0.000 0.985 665 E CA 1.347 57.707 56.400 -0.067 0.000 0.801 665 E CB -0.549 29.138 29.700 -0.021 0.000 0.750 665 E HN 0.800 nan 8.360 nan 0.000 0.452 666 Y N 1.570 121.701 120.300 -0.282 0.000 2.114 666 Y HA -0.250 4.304 4.550 0.005 0.000 0.284 666 Y C 2.284 177.967 175.900 -0.362 0.000 1.143 666 Y CA 2.147 59.999 58.100 -0.413 0.000 1.135 666 Y CB -0.335 37.628 38.460 -0.829 0.000 0.980 666 Y HN -0.044 nan 8.280 nan 0.000 0.499 667 V N -1.454 118.192 119.914 -0.446 0.000 2.548 667 V HA -0.149 3.974 4.120 0.005 0.000 0.249 667 V C 2.009 177.888 176.094 -0.357 0.000 1.055 667 V CA 1.915 63.906 62.300 -0.515 0.000 1.065 667 V CB -0.762 30.713 31.823 -0.580 0.000 0.681 667 V HN 0.296 nan 8.190 nan 0.000 0.462 668 K N 0.623 120.867 120.400 -0.260 0.000 2.280 668 K HA -0.072 4.251 4.320 0.005 0.000 0.202 668 K C 1.769 178.254 176.600 -0.192 0.000 1.047 668 K CA 1.620 57.801 56.287 -0.176 0.000 0.942 668 K CB -0.114 32.316 32.500 -0.118 0.000 0.739 668 K HN 0.533 nan 8.250 nan 0.000 0.457 669 K N -0.250 119.987 120.400 -0.272 0.000 2.374 669 K HA 0.143 4.467 4.320 0.005 0.000 0.202 669 K C -0.354 176.064 176.600 -0.303 0.000 1.040 669 K CA -0.042 56.101 56.287 -0.239 0.000 1.085 669 K CB 0.718 33.108 32.500 -0.184 0.000 0.873 669 K HN 0.029 nan 8.250 nan 0.000 0.539 670 N N 1.717 120.149 118.700 -0.447 0.000 2.533 670 N HA 0.149 4.893 4.740 0.005 0.000 0.289 670 N C -1.262 174.050 175.510 -0.329 0.000 1.103 670 N CA -0.466 52.312 53.050 -0.453 0.000 0.877 670 N CB 1.845 39.831 38.487 -0.835 0.000 1.419 670 N HN -0.082 nan 8.380 nan 0.000 0.517 671 K N 1.770 122.071 120.400 -0.165 0.000 2.154 671 K HA 0.358 4.681 4.320 0.005 0.000 0.264 671 K C -2.126 174.462 176.600 -0.019 0.000 1.008 671 K CA -1.300 54.941 56.287 -0.076 0.000 0.937 671 K CB 0.739 33.212 32.500 -0.044 0.000 1.002 671 K HN 0.305 nan 8.250 nan 0.000 0.469 672 P HA 0.095 nan 4.420 nan 0.000 0.271 672 P C -0.759 176.583 177.300 0.070 0.000 1.216 672 P CA -0.073 63.082 63.100 0.091 0.000 0.776 672 P CB 1.106 32.882 31.700 0.126 0.000 0.881 673 S N 0.000 115.750 115.700 0.083 0.000 2.498 673 S HA 0.000 4.473 4.470 0.005 0.000 0.327 673 S CA 0.000 58.245 58.200 0.075 0.000 1.107 673 S CB 0.000 63.229 63.200 0.048 0.000 0.593 673 S HN 0.000 nan 8.310 nan 0.000 0.517