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 3irn_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLFKIRMPET VAEGTRLALR AFSLVVAVDE HGGIGDGRSI PWNVPEDMKF DATA SEQUENCE FRDLTTKLRG KNVKPSPAKR NAVVMGRKTW DSIPPKFRPL PGRLNVVLSS DATA SEQUENCE TLTTQHLLDG LPDEEKRNLH ADSIVAVNGG LEQALRLLAS PNYTPSIETV DATA SEQUENCE YCIGGGSVYA EALRPPCVHL LQAIYRTTIR ASESSCSVFF RVPESGTEAA DATA SEQUENCE AGIEWQRETI SEELTSANGN ETKYYFEKLI PRNREEEQYL SLVDRIIREG DATA SEQUENCE NVKHDRTGVG TLSIFGAQMR FSLRNNRLPL LTTKRVFWRG VCEELLWFLR DATA SEQUENCE GETYAKKLSD KGVHIWDDNG SRAFLDSRGL TEYEEMDLGP VYGFQWRHFG DATA SEQUENCE AAYTHHDANY DGQGVDQIKA IVETLKTNPD DRRMLFTAWN PSALPRMALP DATA SEQUENCE PCHLLAQFYV SNGELSCMLY QRSCDMGLGV PFNIASYALL TILIAKATGL DATA SEQUENCE RPGELVHTLG DAHVYSNHVE PCNEQLKRVP RAFPYLVFRR EREFLEDYEE DATA SEQUENCE GDMEVIDYAP YPPISM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.544 174.600 -0.094 0.000 1.055 2 S CA 0.000 58.027 58.200 -0.288 0.000 1.107 2 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 3 L N 1.589 122.730 121.223 -0.137 0.000 2.554 3 L HA 0.292 4.630 4.340 -0.004 0.000 0.226 3 L C 1.149 177.910 176.870 -0.181 0.000 1.137 3 L CA 0.583 55.331 54.840 -0.154 0.000 0.863 3 L CB -0.259 41.636 42.059 -0.274 0.000 0.985 3 L HN 0.357 nan 8.230 nan 0.000 0.451 4 F N -0.013 119.932 119.950 -0.007 0.000 2.569 4 F HA 0.052 4.576 4.527 -0.004 0.000 0.295 4 F C 1.397 177.202 175.800 0.007 0.000 1.115 4 F CA 0.342 58.344 58.000 0.003 0.000 1.450 4 F CB -0.052 38.948 39.000 -0.001 0.000 1.107 4 F HN -0.114 nan 8.300 nan 0.000 0.563 5 K N 0.536 121.031 120.400 0.157 0.000 2.109 5 K HA 0.374 4.692 4.320 -0.004 0.000 0.243 5 K C -0.460 176.300 176.600 0.266 0.000 1.006 5 K CA -0.798 55.588 56.287 0.166 0.000 0.917 5 K CB 1.309 33.819 32.500 0.017 0.000 1.081 5 K HN -0.244 nan 8.250 nan 0.000 0.468 6 I N 2.346 123.075 120.570 0.265 0.000 2.297 6 I HA 0.196 4.364 4.170 -0.004 0.000 0.291 6 I C 0.475 176.708 176.117 0.193 0.000 1.033 6 I CA -0.358 61.050 61.300 0.180 0.000 1.253 6 I CB 0.632 38.685 38.000 0.088 0.000 1.396 6 I HN 0.556 nan 8.210 nan 0.000 0.476 7 R N 6.484 127.030 120.500 0.076 0.000 2.491 7 R HA 0.261 4.599 4.340 -0.004 0.000 0.283 7 R C -0.367 175.836 176.300 -0.161 0.000 1.072 7 R CA -0.602 55.361 56.100 -0.229 0.000 1.048 7 R CB 0.699 30.831 30.300 -0.279 0.000 0.983 7 R HN 0.376 nan 8.270 nan 0.000 0.450 8 M N 6.739 126.218 119.600 -0.203 0.000 2.162 8 M HA 0.226 4.704 4.480 -0.004 0.000 0.356 8 M C -1.772 174.454 176.300 -0.123 0.000 1.303 8 M CA -2.708 52.527 55.300 -0.108 0.000 1.116 8 M CB 0.505 33.072 32.600 -0.055 0.000 1.632 8 M HN 0.562 nan 8.290 nan 0.000 0.469 9 P HA 0.039 nan 4.420 nan 0.000 0.274 9 P C 0.076 177.330 177.300 -0.076 0.000 1.264 9 P CA 0.008 63.059 63.100 -0.082 0.000 0.795 9 P CB 0.788 32.447 31.700 -0.068 0.000 1.064 10 E N -0.689 119.472 120.200 -0.064 0.000 2.502 10 E HA -0.019 4.329 4.350 -0.004 0.000 0.194 10 E C 1.333 177.906 176.600 -0.045 0.000 1.062 10 E CA 0.796 57.164 56.400 -0.055 0.000 0.867 10 E CB -0.756 28.916 29.700 -0.047 0.000 0.888 10 E HN 0.585 nan 8.360 nan 0.000 0.510 11 T N -2.942 111.584 114.554 -0.047 0.000 3.105 11 T HA 0.144 4.491 4.350 -0.004 0.000 0.253 11 T C 1.704 176.375 174.700 -0.047 0.000 1.047 11 T CA 0.119 62.195 62.100 -0.040 0.000 0.944 11 T CB 0.140 68.986 68.868 -0.037 0.000 1.016 11 T HN -0.055 nan 8.240 nan 0.000 0.544 12 V N 2.108 121.988 119.914 -0.057 0.000 2.231 12 V HA -0.204 3.914 4.120 -0.004 0.000 0.250 12 V C 2.787 178.832 176.094 -0.082 0.000 1.058 12 V CA 2.646 64.901 62.300 -0.074 0.000 1.022 12 V CB -1.252 30.535 31.823 -0.060 0.000 0.640 12 V HN 0.663 nan 8.190 nan 0.000 0.445 13 A N -0.728 122.061 122.820 -0.053 0.000 1.840 13 A HA -0.136 4.181 4.320 -0.004 0.000 0.214 13 A C 2.031 179.610 177.584 -0.009 0.000 1.198 13 A CA 1.491 53.510 52.037 -0.030 0.000 0.608 13 A CB -0.751 18.246 19.000 -0.004 0.000 0.839 13 A HN 0.635 nan 8.150 nan 0.000 0.443 14 E N 0.023 120.218 120.200 -0.008 0.000 2.108 14 E HA -0.222 4.126 4.350 -0.004 0.000 0.203 14 E C 2.026 178.630 176.600 0.006 0.000 1.022 14 E CA 1.540 57.941 56.400 0.001 0.000 0.823 14 E CB -1.317 28.380 29.700 -0.005 0.000 0.744 14 E HN 0.576 nan 8.360 nan 0.000 0.456 15 G N 0.428 109.225 108.800 -0.005 0.000 2.470 15 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.220 15 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.220 15 G C 1.313 176.224 174.900 0.019 0.000 1.121 15 G CA 1.535 46.636 45.100 0.001 0.000 0.766 15 G HN 0.413 nan 8.290 nan 0.000 0.553 16 T N -2.049 112.520 114.554 0.025 0.000 3.129 16 T HA 0.348 4.696 4.350 -0.004 0.000 0.267 16 T C 0.793 175.552 174.700 0.100 0.000 1.018 16 T CA -0.667 61.474 62.100 0.070 0.000 0.903 16 T CB 0.436 69.355 68.868 0.084 0.000 1.067 16 T HN 0.201 nan 8.240 nan 0.000 0.549 17 R N 1.744 122.287 120.500 0.072 0.000 2.484 17 R HA 0.218 4.556 4.340 -0.004 0.000 0.293 17 R C -0.254 176.089 176.300 0.072 0.000 1.023 17 R CA -0.573 55.571 56.100 0.073 0.000 1.037 17 R CB 0.073 30.402 30.300 0.050 0.000 0.951 17 R HN 0.258 nan 8.270 nan 0.000 0.418 18 L N 5.308 126.573 121.223 0.071 0.000 2.500 18 L HA 0.133 4.471 4.340 -0.004 0.000 0.272 18 L C 0.663 177.554 176.870 0.035 0.000 1.149 18 L CA 0.786 55.656 54.840 0.051 0.000 0.897 18 L CB 1.060 43.137 42.059 0.030 0.000 1.178 18 L HN 0.843 nan 8.230 nan 0.000 0.473 19 A N 6.160 129.001 122.820 0.035 0.000 1.887 19 A HA 0.298 4.616 4.320 -0.004 0.000 0.212 19 A C 0.577 178.170 177.584 0.015 0.000 1.198 19 A CA 0.692 52.748 52.037 0.030 0.000 0.628 19 A CB -0.117 18.909 19.000 0.043 0.000 0.847 19 A HN 0.598 nan 8.150 nan 0.000 0.449 20 L N -0.018 121.208 121.223 0.005 0.000 2.409 20 L HA 0.481 4.818 4.340 -0.004 0.000 0.272 20 L C -0.312 176.524 176.870 -0.057 0.000 0.980 20 L CA -1.041 53.794 54.840 -0.010 0.000 0.826 20 L CB 1.921 43.998 42.059 0.031 0.000 1.268 20 L HN 0.191 nan 8.230 nan 0.000 0.407 21 R N 2.432 122.893 120.500 -0.065 0.000 2.594 21 R HA 0.573 4.910 4.340 -0.004 0.000 0.272 21 R C -0.197 176.084 176.300 -0.032 0.000 1.074 21 R CA 0.205 56.246 56.100 -0.098 0.000 1.105 21 R CB 0.987 31.247 30.300 -0.067 0.000 1.008 21 R HN 0.700 nan 8.270 nan 0.000 0.472 22 A N 3.542 126.289 122.820 -0.123 0.000 2.272 22 A HA 0.648 4.966 4.320 -0.004 0.000 0.275 22 A C -0.624 177.115 177.584 0.259 0.000 1.096 22 A CA -0.054 52.006 52.037 0.040 0.000 0.822 22 A CB 0.010 18.909 19.000 -0.168 0.000 1.088 22 A HN 0.759 nan 8.150 nan 0.000 0.495 23 F N -2.323 117.603 119.950 -0.039 0.000 2.877 23 F HA 0.721 5.245 4.527 -0.004 0.000 0.319 23 F C -0.426 175.371 175.800 -0.004 0.000 1.174 23 F CA -0.827 57.130 58.000 -0.071 0.000 0.903 23 F CB 0.793 39.764 39.000 -0.049 0.000 1.357 23 F HN 0.439 nan 8.300 nan 0.000 0.472 24 S N 0.868 116.536 115.700 -0.053 0.000 2.689 24 S HA 0.771 5.239 4.470 -0.004 0.000 0.306 24 S C -1.578 173.220 174.600 0.329 0.000 1.104 24 S CA -0.847 57.383 58.200 0.051 0.000 0.973 24 S CB 1.960 65.273 63.200 0.188 0.000 1.121 24 S HN 0.777 nan 8.310 nan 0.000 0.523 25 L N 2.122 123.572 121.223 0.379 0.000 2.362 25 L HA 0.768 5.106 4.340 -0.004 0.000 0.275 25 L C -1.742 175.397 176.870 0.448 0.000 0.998 25 L CA -0.615 54.490 54.840 0.442 0.000 0.820 25 L CB 1.301 43.562 42.059 0.337 0.000 1.270 25 L HN 0.457 nan 8.230 nan 0.000 0.415 26 V N 4.997 125.173 119.914 0.437 0.000 2.540 26 V HA 0.773 4.891 4.120 -0.004 0.000 0.302 26 V C -0.536 175.708 176.094 0.251 0.000 1.035 26 V CA -0.683 61.833 62.300 0.360 0.000 0.873 26 V CB 1.637 33.657 31.823 0.328 0.000 0.992 26 V HN 0.568 nan 8.190 nan 0.000 0.428 27 V N 2.812 122.750 119.914 0.041 0.000 3.147 27 V HA 0.936 5.054 4.120 -0.004 0.000 0.299 27 V C -1.058 174.986 176.094 -0.084 0.000 1.302 27 V CA 0.028 62.221 62.300 -0.177 0.000 1.015 27 V CB 2.458 33.646 31.823 -1.059 0.000 1.086 27 V HN 1.402 nan 8.190 nan 0.000 0.437 28 A N 4.221 127.046 122.820 0.008 0.000 2.342 28 A HA 0.966 5.284 4.320 -0.004 0.000 0.323 28 A C -0.683 176.984 177.584 0.138 0.000 1.125 28 A CA 0.015 52.104 52.037 0.087 0.000 0.785 28 A CB 1.634 20.781 19.000 0.244 0.000 1.221 28 A HN 2.084 nan 8.150 nan 0.000 0.463 29 V N -0.106 119.814 119.914 0.010 0.000 3.141 29 V HA 0.843 4.961 4.120 -0.004 0.000 0.312 29 V C -0.518 175.455 176.094 -0.201 0.000 1.157 29 V CA -0.728 61.621 62.300 0.080 0.000 1.041 29 V CB 1.777 33.640 31.823 0.067 0.000 1.071 29 V HN 0.960 nan 8.190 nan 0.000 0.441 30 D N -0.112 120.213 120.400 -0.124 0.000 2.511 30 D HA 0.277 4.914 4.640 -0.004 0.000 0.276 30 D C 0.745 176.920 176.300 -0.207 0.000 1.220 30 D CA -0.204 53.591 54.000 -0.342 0.000 1.077 30 D CB 0.446 41.169 40.800 -0.129 0.000 1.126 30 D HN 0.651 nan 8.370 nan 0.000 0.583 31 E N -1.519 118.498 120.200 -0.305 0.000 2.274 31 E HA -0.134 4.214 4.350 -0.004 0.000 0.194 31 E C 1.165 177.587 176.600 -0.296 0.000 0.996 31 E CA 0.704 56.914 56.400 -0.317 0.000 0.840 31 E CB -0.130 29.341 29.700 -0.383 0.000 0.772 31 E HN 0.453 nan 8.360 nan 0.000 0.491 32 H N -0.688 118.437 119.070 0.092 0.000 2.539 32 H HA 0.168 4.719 4.556 -0.008 0.000 0.269 32 H C 1.291 176.719 175.328 0.168 0.000 0.980 32 H CA 0.809 56.920 56.048 0.105 0.000 1.152 32 H CB 0.975 30.861 29.762 0.207 0.000 1.407 32 H HN 0.277 nan 8.280 nan 0.000 0.564 33 G N 0.890 109.868 108.800 0.297 0.000 2.142 33 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.225 33 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.225 33 G C 0.610 175.872 174.900 0.604 0.000 1.015 33 G CA 0.052 45.377 45.100 0.374 0.000 0.716 33 G HN 0.685 nan 8.290 nan 0.000 0.508 34 G N 0.107 109.232 108.800 0.540 0.000 2.350 34 G HA2 0.616 4.574 3.960 -0.004 0.000 0.306 34 G HA3 0.616 4.574 3.960 -0.004 0.000 0.306 34 G C 1.284 176.395 174.900 0.353 0.000 1.094 34 G CA -0.124 45.171 45.100 0.324 0.000 0.953 34 G HN 1.139 nan 8.290 nan 0.000 0.420 35 I N 1.706 122.416 120.570 0.233 0.000 2.226 35 I HA 0.276 4.444 4.170 -0.004 0.000 0.245 35 I C 0.890 177.001 176.117 -0.009 0.000 1.100 35 I CA 1.081 62.503 61.300 0.202 0.000 1.374 35 I CB 0.066 38.190 38.000 0.206 0.000 1.057 35 I HN 0.494 nan 8.210 nan 0.000 0.413 36 G N -0.203 108.545 108.800 -0.087 0.000 2.428 36 G HA2 0.159 4.117 3.960 -0.004 0.000 0.304 36 G HA3 0.159 4.117 3.960 -0.004 0.000 0.304 36 G C -0.961 173.833 174.900 -0.176 0.000 1.303 36 G CA 0.223 45.175 45.100 -0.246 0.000 0.825 36 G HN 0.029 nan 8.290 nan 0.000 0.484 37 D N -0.561 119.725 120.400 -0.190 0.000 2.077 37 D HA 0.206 4.844 4.640 -0.004 0.000 0.196 37 D C 1.932 178.168 176.300 -0.106 0.000 0.986 37 D CA 2.530 56.451 54.000 -0.132 0.000 0.829 37 D CB 0.116 40.839 40.800 -0.129 0.000 0.983 37 D HN 1.193 nan 8.370 nan 0.000 0.453 38 G N -0.766 107.972 108.800 -0.103 0.000 3.511 38 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.218 38 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.218 38 G C 1.116 175.974 174.900 -0.071 0.000 1.001 38 G CA 0.311 45.366 45.100 -0.076 0.000 0.877 38 G HN 0.275 nan 8.290 nan 0.000 0.450 39 R N 0.760 121.211 120.500 -0.081 0.000 2.394 39 R HA 0.395 4.733 4.340 -0.004 0.000 0.220 39 R C 0.216 176.457 176.300 -0.098 0.000 0.887 39 R CA 1.442 57.497 56.100 -0.076 0.000 1.034 39 R CB 0.597 30.858 30.300 -0.066 0.000 1.179 39 R HN 0.716 nan 8.270 nan 0.000 0.561 40 S N -0.078 115.547 115.700 -0.125 0.000 2.537 40 S HA 0.427 4.895 4.470 -0.004 0.000 0.271 40 S C -0.288 174.174 174.600 -0.230 0.000 1.148 40 S CA -1.010 57.094 58.200 -0.159 0.000 0.868 40 S CB 1.430 64.545 63.200 -0.141 0.000 1.115 40 S HN 0.137 nan 8.310 nan 0.000 0.461 41 I N 2.161 122.558 120.570 -0.290 0.000 2.692 41 I HA 0.222 4.390 4.170 -0.004 0.000 0.284 41 I C -1.540 174.268 176.117 -0.515 0.000 1.159 41 I CA -1.846 59.160 61.300 -0.489 0.000 1.423 41 I CB 0.644 38.343 38.000 -0.502 0.000 1.380 41 I HN 0.553 nan 8.210 nan 0.000 0.580 42 P HA -0.008 nan 4.420 nan 0.000 0.220 42 P C -0.169 176.995 177.300 -0.227 0.000 1.154 42 P CA 0.718 63.577 63.100 -0.402 0.000 0.830 42 P CB 0.134 31.663 31.700 -0.285 0.000 0.803 43 W N 0.277 121.554 121.300 -0.037 0.000 1.961 43 W HA 0.611 5.269 4.660 -0.003 0.000 0.637 43 W C -0.752 175.734 176.519 -0.055 0.000 1.366 43 W CA -0.317 57.002 57.345 -0.044 0.000 1.140 43 W CB -0.826 28.604 29.460 -0.049 0.000 3.438 43 W HN -0.200 nan 8.180 nan 0.000 0.760 44 N N -1.277 117.685 118.700 0.437 0.000 7.111 44 N HA 0.152 4.890 4.740 -0.004 0.000 0.096 44 N C -2.645 172.924 175.510 0.099 0.000 0.911 44 N CA -0.336 52.846 53.050 0.220 0.000 1.266 44 N CB 0.260 38.791 38.487 0.074 0.000 1.288 44 N HN 0.492 nan 8.380 nan 0.000 1.263 45 V N 6.169 126.094 119.914 0.017 0.000 2.409 45 V HA 0.504 4.621 4.120 -0.004 0.000 0.290 45 V C -1.177 174.857 176.094 -0.099 0.000 1.017 45 V CA -1.247 60.981 62.300 -0.120 0.000 0.841 45 V CB 1.761 33.373 31.823 -0.352 0.000 1.003 45 V HN 0.701 nan 8.190 nan 0.000 0.426 46 P HA -0.231 nan 4.420 nan 0.000 0.218 46 P C 0.932 178.239 177.300 0.013 0.000 1.152 46 P CA 1.499 64.594 63.100 -0.008 0.000 0.857 46 P CB 0.638 32.340 31.700 0.004 0.000 0.787 47 E N -0.626 119.554 120.200 -0.033 0.000 2.274 47 E HA -0.126 4.222 4.350 -0.004 0.000 0.194 47 E C 1.755 178.475 176.600 0.199 0.000 0.996 47 E CA 1.101 57.547 56.400 0.078 0.000 0.840 47 E CB -0.674 29.090 29.700 0.106 0.000 0.772 47 E HN 0.393 nan 8.360 nan 0.000 0.491 48 D N -0.466 119.969 120.400 0.059 0.000 2.149 48 D HA -0.077 4.561 4.640 -0.004 0.000 0.206 48 D C 1.783 178.248 176.300 0.274 0.000 0.967 48 D CA 0.662 54.813 54.000 0.251 0.000 0.848 48 D CB 0.054 40.888 40.800 0.056 0.000 0.998 48 D HN -0.005 nan 8.370 nan 0.000 0.474 49 M N 0.447 120.128 119.600 0.135 0.000 2.106 49 M HA -0.145 4.333 4.480 -0.004 0.000 0.259 49 M C 2.008 178.396 176.300 0.146 0.000 1.068 49 M CA 1.538 56.899 55.300 0.101 0.000 1.100 49 M CB -0.144 32.477 32.600 0.036 0.000 1.351 49 M HN -0.027 nan 8.290 nan 0.000 0.404 50 K N -0.864 119.618 120.400 0.137 0.000 1.984 50 K HA -0.208 4.110 4.320 -0.004 0.000 0.209 50 K C 1.956 178.619 176.600 0.105 0.000 1.046 50 K CA 1.764 58.115 56.287 0.106 0.000 0.934 50 K CB -0.564 31.999 32.500 0.105 0.000 0.717 50 K HN 0.282 nan 8.250 nan 0.000 0.438 51 F N 1.382 121.358 119.950 0.044 0.000 2.115 51 F HA -0.277 4.248 4.527 -0.003 0.000 0.300 51 F C 1.885 177.625 175.800 -0.100 0.000 1.092 51 F CA 1.810 59.761 58.000 -0.081 0.000 1.245 51 F CB -0.610 38.276 39.000 -0.191 0.000 0.995 51 F HN 0.196 nan 8.300 nan 0.000 0.481 52 F N 1.307 121.115 119.950 -0.237 0.000 2.102 52 F HA -0.144 4.381 4.527 -0.004 0.000 0.298 52 F C 2.704 178.273 175.800 -0.385 0.000 1.105 52 F CA 2.139 59.929 58.000 -0.350 0.000 1.239 52 F CB -0.800 38.139 39.000 -0.101 0.000 0.991 52 F HN -0.007 nan 8.300 nan 0.000 0.474 53 R N 0.452 120.947 120.500 -0.009 0.000 2.096 53 R HA -0.197 4.141 4.340 -0.004 0.000 0.240 53 R C 1.841 177.952 176.300 -0.316 0.000 1.139 53 R CA 2.406 58.450 56.100 -0.095 0.000 0.952 53 R CB -0.640 29.656 30.300 -0.006 0.000 0.854 53 R HN 0.306 nan 8.270 nan 0.000 0.436 54 D N 0.688 120.879 120.400 -0.347 0.000 2.085 54 D HA -0.166 4.472 4.640 -0.004 0.000 0.199 54 D C 1.966 177.955 176.300 -0.519 0.000 0.981 54 D CA 1.102 54.890 54.000 -0.353 0.000 0.834 54 D CB -0.637 40.002 40.800 -0.268 0.000 0.992 54 D HN 0.222 nan 8.370 nan 0.000 0.457 55 L N 1.187 121.921 121.223 -0.814 0.000 1.997 55 L HA -0.221 4.116 4.340 -0.004 0.000 0.216 55 L C 2.250 178.503 176.870 -1.029 0.000 1.074 55 L CA 2.831 57.083 54.840 -0.981 0.000 0.763 55 L CB -1.249 39.933 42.059 -1.463 0.000 0.890 55 L HN 0.207 nan 8.230 nan 0.000 0.434 56 T N -5.899 107.926 114.554 -1.216 0.000 3.067 56 T HA -0.013 4.335 4.350 -0.004 0.000 0.261 56 T C 1.531 175.943 174.700 -0.480 0.000 1.110 56 T CA 1.148 62.559 62.100 -1.150 0.000 1.113 56 T CB -0.552 67.568 68.868 -1.247 0.000 0.917 56 T HN 0.425 nan 8.240 nan 0.000 0.499 57 T N 1.119 115.441 114.554 -0.387 0.000 2.925 57 T HA 0.189 4.537 4.350 -0.004 0.000 0.245 57 T C 0.747 175.370 174.700 -0.130 0.000 1.025 57 T CA 0.129 62.114 62.100 -0.192 0.000 1.149 57 T CB -0.026 68.749 68.868 -0.155 0.000 0.866 57 T HN 0.346 nan 8.240 nan 0.000 0.437 58 K N 1.683 121.988 120.400 -0.159 0.000 2.524 58 K HA 0.199 4.517 4.320 -0.004 0.000 0.279 58 K C -0.477 176.088 176.600 -0.059 0.000 0.993 58 K CA 0.143 56.368 56.287 -0.103 0.000 1.030 58 K CB 0.310 32.737 32.500 -0.121 0.000 0.891 58 K HN 0.214 nan 8.250 nan 0.000 0.488 59 L N 2.506 123.712 121.223 -0.029 0.000 2.365 59 L HA 0.374 4.712 4.340 -0.004 0.000 0.267 59 L C 0.829 177.696 176.870 -0.004 0.000 1.033 59 L CA -0.906 53.932 54.840 -0.003 0.000 0.802 59 L CB 1.073 43.135 42.059 0.006 0.000 1.267 59 L HN 0.493 nan 8.230 nan 0.000 0.457 60 R N 0.201 120.705 120.500 0.006 0.000 2.694 60 R HA 0.342 4.680 4.340 -0.004 0.000 0.268 60 R C 0.449 176.752 176.300 0.006 0.000 1.061 60 R CA 0.849 56.951 56.100 0.004 0.000 1.133 60 R CB 0.370 30.674 30.300 0.007 0.000 1.020 60 R HN 0.887 nan 8.270 nan 0.000 0.475 61 G N 1.869 110.671 108.800 0.003 0.000 2.601 61 G HA2 -0.377 3.580 3.960 -0.004 0.000 0.252 61 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.252 61 G C -0.691 174.212 174.900 0.005 0.000 1.294 61 G CA 0.136 45.240 45.100 0.007 0.000 0.912 61 G HN 0.823 nan 8.290 nan 0.000 0.574 62 K N -0.115 120.291 120.400 0.009 0.000 2.534 62 K HA -0.147 4.171 4.320 -0.004 0.000 0.270 62 K C 0.207 176.808 176.600 0.002 0.000 0.977 62 K CA 1.069 57.360 56.287 0.007 0.000 0.952 62 K CB 0.027 32.533 32.500 0.010 0.000 0.881 62 K HN 0.497 nan 8.250 nan 0.000 0.519 63 N N 0.945 119.646 118.700 0.001 0.000 3.027 63 N HA 0.013 4.751 4.740 -0.004 0.000 0.309 63 N C -0.647 174.863 175.510 -0.000 0.000 1.222 63 N CA 0.023 53.072 53.050 -0.002 0.000 1.187 63 N CB 0.259 38.744 38.487 -0.002 0.000 1.458 63 N HN 0.393 nan 8.380 nan 0.000 0.535 64 V N 1.296 121.211 119.914 0.001 0.000 2.461 64 V HA 0.129 4.247 4.120 -0.004 0.000 0.275 64 V C 0.309 176.404 176.094 0.002 0.000 1.047 64 V CA -0.760 61.543 62.300 0.005 0.000 0.955 64 V CB 0.858 32.686 31.823 0.010 0.000 0.988 64 V HN 0.296 nan 8.190 nan 0.000 0.471 65 K N 7.914 128.316 120.400 0.005 0.000 2.312 65 K HA 0.451 4.769 4.320 -0.004 0.000 0.287 65 K C -2.340 174.266 176.600 0.010 0.000 1.062 65 K CA -1.406 54.883 56.287 0.004 0.000 0.934 65 K CB 0.886 33.389 32.500 0.005 0.000 1.027 65 K HN 0.558 nan 8.250 nan 0.000 0.478 66 P HA -0.034 nan 4.420 nan 0.000 0.269 66 P C -1.174 176.141 177.300 0.025 0.000 1.211 66 P CA -0.043 63.068 63.100 0.019 0.000 0.781 66 P CB 0.814 32.525 31.700 0.017 0.000 0.877 67 S N -0.023 115.696 115.700 0.032 0.000 2.636 67 S HA 0.448 4.916 4.470 -0.004 0.000 0.268 67 S C -2.600 172.025 174.600 0.042 0.000 1.159 67 S CA -1.150 57.070 58.200 0.034 0.000 0.815 67 S CB 1.130 64.345 63.200 0.026 0.000 1.130 67 S HN 0.064 nan 8.310 nan 0.000 0.471 68 P HA 0.137 nan 4.420 nan 0.000 0.225 68 P C 1.152 178.477 177.300 0.041 0.000 1.148 68 P CA 1.507 64.635 63.100 0.048 0.000 0.779 68 P CB -0.130 31.592 31.700 0.037 0.000 0.780 69 A N -1.770 121.069 122.820 0.031 0.000 2.132 69 A HA 0.108 4.425 4.320 -0.004 0.000 0.213 69 A C 1.039 178.643 177.584 0.033 0.000 1.154 69 A CA 0.856 52.909 52.037 0.027 0.000 0.753 69 A CB -0.306 18.706 19.000 0.020 0.000 0.826 69 A HN 0.014 nan 8.150 nan 0.000 0.469 70 K N 0.089 120.511 120.400 0.036 0.000 2.739 70 K HA 0.291 4.609 4.320 -0.004 0.000 0.288 70 K C -0.814 175.808 176.600 0.038 0.000 1.142 70 K CA -0.202 56.107 56.287 0.037 0.000 1.060 70 K CB 0.308 32.826 32.500 0.030 0.000 1.338 70 K HN 0.575 nan 8.250 nan 0.000 0.514 71 R N 1.202 121.730 120.500 0.046 0.000 2.752 71 R HA 0.570 4.908 4.340 -0.004 0.000 0.271 71 R C -0.994 175.337 176.300 0.051 0.000 1.026 71 R CA -1.079 55.048 56.100 0.045 0.000 0.901 71 R CB 0.813 31.144 30.300 0.053 0.000 1.243 71 R HN 0.239 nan 8.270 nan 0.000 0.463 72 N N -0.487 118.246 118.700 0.054 0.000 2.489 72 N HA 0.546 5.284 4.740 -0.004 0.000 0.284 72 N C -1.082 174.474 175.510 0.077 0.000 1.158 72 N CA -0.262 52.836 53.050 0.079 0.000 0.965 72 N CB 1.954 40.519 38.487 0.129 0.000 1.195 72 N HN 0.673 nan 8.380 nan 0.000 0.506 73 A N 0.336 123.202 122.820 0.077 0.000 2.355 73 A HA 0.655 4.973 4.320 -0.004 0.000 0.324 73 A C -0.528 177.118 177.584 0.102 0.000 1.117 73 A CA -0.683 51.384 52.037 0.049 0.000 0.785 73 A CB 0.968 19.950 19.000 -0.029 0.000 1.254 73 A HN 0.414 nan 8.150 nan 0.000 0.453 74 V N 0.446 120.417 119.914 0.095 0.000 2.483 74 V HA 0.764 4.882 4.120 -0.004 0.000 0.297 74 V C -0.503 175.641 176.094 0.083 0.000 1.027 74 V CA -0.675 61.713 62.300 0.146 0.000 0.855 74 V CB 0.763 32.701 31.823 0.193 0.000 0.995 74 V HN 0.654 nan 8.190 nan 0.000 0.424 75 V N 6.722 126.670 119.914 0.057 0.000 2.837 75 V HA 0.792 4.910 4.120 -0.004 0.000 0.310 75 V C 0.267 176.370 176.094 0.015 0.000 1.059 75 V CA -0.236 62.056 62.300 -0.014 0.000 1.004 75 V CB 1.653 33.421 31.823 -0.093 0.000 1.045 75 V HN 1.183 nan 8.190 nan 0.000 0.465 76 M N 1.733 121.323 119.600 -0.017 0.000 2.643 76 M HA 0.707 5.185 4.480 -0.004 0.000 0.276 76 M C -0.284 175.994 176.300 -0.038 0.000 1.200 76 M CA -0.622 54.667 55.300 -0.018 0.000 0.863 76 M CB 1.617 34.252 32.600 0.059 0.000 1.711 76 M HN 0.650 nan 8.290 nan 0.000 0.492 77 G N 0.660 109.427 108.800 -0.055 0.000 2.606 77 G HA2 0.292 4.249 3.960 -0.004 0.000 0.252 77 G HA3 0.292 4.249 3.960 -0.004 0.000 0.252 77 G C 0.344 175.249 174.900 0.008 0.000 1.206 77 G CA -0.493 44.582 45.100 -0.043 0.000 0.861 77 G HN 0.891 nan 8.290 nan 0.000 0.561 78 R N 0.317 120.821 120.500 0.005 0.000 2.081 78 R HA -0.070 4.267 4.340 -0.004 0.000 0.235 78 R C 2.309 178.669 176.300 0.100 0.000 1.131 78 R CA 1.515 57.644 56.100 0.048 0.000 0.960 78 R CB -0.392 29.918 30.300 0.017 0.000 0.856 78 R HN 0.627 nan 8.270 nan 0.000 0.436 79 K N -0.605 119.819 120.400 0.041 0.000 2.103 79 K HA -0.096 4.222 4.320 -0.004 0.000 0.207 79 K C 1.911 178.524 176.600 0.021 0.000 1.048 79 K CA 1.907 58.208 56.287 0.023 0.000 0.930 79 K CB -0.146 32.347 32.500 -0.011 0.000 0.716 79 K HN 0.195 nan 8.250 nan 0.000 0.444 80 T N 0.413 114.980 114.554 0.023 0.000 3.035 80 T HA -0.124 4.223 4.350 -0.004 0.000 0.268 80 T C 1.050 175.787 174.700 0.063 0.000 1.109 80 T CA 0.509 62.612 62.100 0.004 0.000 1.119 80 T CB -0.082 68.772 68.868 -0.024 0.000 0.900 80 T HN 0.459 nan 8.240 nan 0.000 0.503 81 W N 1.896 123.159 121.300 -0.063 0.000 2.453 81 W HA -0.059 4.599 4.660 -0.004 0.000 0.289 81 W C 0.749 177.237 176.519 -0.052 0.000 1.215 81 W CA 0.506 57.821 57.345 -0.050 0.000 1.297 81 W CB -0.007 29.431 29.460 -0.038 0.000 1.113 81 W HN 0.180 nan 8.180 nan 0.000 0.551 82 D N 0.288 120.721 120.400 0.054 0.000 2.264 82 D HA -0.166 4.471 4.640 -0.004 0.000 0.208 82 D C 2.426 178.644 176.300 -0.138 0.000 0.966 82 D CA 1.873 55.843 54.000 -0.050 0.000 0.864 82 D CB -0.430 40.377 40.800 0.012 0.000 0.933 82 D HN 0.208 nan 8.370 nan 0.000 0.499 83 S N -0.055 115.566 115.700 -0.131 0.000 2.428 83 S HA -0.045 4.423 4.470 -0.004 0.000 0.230 83 S C 1.109 175.591 174.600 -0.198 0.000 1.014 83 S CA -0.061 58.049 58.200 -0.150 0.000 0.957 83 S CB -0.291 62.831 63.200 -0.131 0.000 0.784 83 S HN 0.133 nan 8.310 nan 0.000 0.499 84 I N 3.032 123.441 120.570 -0.269 0.000 2.588 84 I HA 0.246 4.414 4.170 -0.004 0.000 0.283 84 I C -2.472 173.447 176.117 -0.329 0.000 1.119 84 I CA -2.316 58.800 61.300 -0.306 0.000 1.419 84 I CB 0.506 38.239 38.000 -0.445 0.000 1.394 84 I HN 0.010 nan 8.210 nan 0.000 0.562 85 P HA 0.103 nan 4.420 nan 0.000 0.271 85 P C -2.039 175.051 177.300 -0.350 0.000 1.226 85 P CA -1.019 61.861 63.100 -0.367 0.000 0.765 85 P CB 0.339 31.690 31.700 -0.581 0.000 0.835 86 P HA -0.256 nan 4.420 nan 0.000 0.218 86 P C 1.127 178.326 177.300 -0.168 0.000 1.147 86 P CA 1.891 64.860 63.100 -0.218 0.000 0.827 86 P CB -0.090 31.517 31.700 -0.154 0.000 0.778 87 K N -1.263 119.003 120.400 -0.223 0.000 2.167 87 K HA -0.026 4.292 4.320 -0.004 0.000 0.203 87 K C 1.418 178.107 176.600 0.147 0.000 1.052 87 K CA 1.169 57.397 56.287 -0.099 0.000 0.956 87 K CB -0.809 31.573 32.500 -0.196 0.000 0.735 87 K HN 0.171 nan 8.250 nan 0.000 0.451 88 F N 1.255 121.125 119.950 -0.133 0.000 2.645 88 F HA 0.269 4.794 4.527 -0.004 0.000 0.300 88 F C 0.451 176.122 175.800 -0.215 0.000 1.115 88 F CA -1.040 56.875 58.000 -0.141 0.000 1.355 88 F CB 0.454 39.376 39.000 -0.129 0.000 1.026 88 F HN -0.124 nan 8.300 nan 0.000 0.536 89 R N 2.546 122.985 120.500 -0.102 0.000 2.343 89 R HA 0.324 4.662 4.340 -0.004 0.000 0.320 89 R C -2.604 173.576 176.300 -0.200 0.000 0.956 89 R CA -1.784 54.136 56.100 -0.300 0.000 0.836 89 R CB 1.311 31.314 30.300 -0.495 0.000 1.151 89 R HN -0.135 nan 8.270 nan 0.000 0.450 90 P HA 0.130 nan 4.420 nan 0.000 0.281 90 P C -0.628 176.629 177.300 -0.072 0.000 1.264 90 P CA -0.501 62.569 63.100 -0.050 0.000 0.824 90 P CB 0.954 32.751 31.700 0.162 0.000 1.092 91 L N 1.825 123.063 121.223 0.024 0.000 2.513 91 L HA 0.150 4.488 4.340 -0.004 0.000 0.272 91 L C -1.867 175.019 176.870 0.028 0.000 1.187 91 L CA -1.621 53.238 54.840 0.032 0.000 0.895 91 L CB -0.780 41.339 42.059 0.100 0.000 1.147 91 L HN 0.217 nan 8.230 nan 0.000 0.483 92 P HA -0.042 nan 4.420 nan 0.000 0.266 92 P C 0.853 178.166 177.300 0.023 0.000 1.193 92 P CA 0.534 63.644 63.100 0.017 0.000 0.770 92 P CB 0.557 32.250 31.700 -0.012 0.000 0.836 93 G N 1.254 110.078 108.800 0.040 0.000 2.244 93 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.274 93 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.274 93 G C 0.121 175.039 174.900 0.030 0.000 1.002 93 G CA 0.417 45.535 45.100 0.030 0.000 0.740 93 G HN 0.590 nan 8.290 nan 0.000 0.516 94 R N -1.452 119.076 120.500 0.048 0.000 2.808 94 R HA 0.668 5.006 4.340 -0.004 0.000 0.272 94 R C -0.371 175.975 176.300 0.075 0.000 0.995 94 R CA -1.054 55.078 56.100 0.054 0.000 0.917 94 R CB 1.492 31.821 30.300 0.048 0.000 1.217 94 R HN 0.115 nan 8.270 nan 0.000 0.471 95 L N 2.567 123.831 121.223 0.069 0.000 2.260 95 L HA 0.350 4.688 4.340 -0.004 0.000 0.289 95 L C -0.858 176.042 176.870 0.050 0.000 1.057 95 L CA -0.184 54.694 54.840 0.063 0.000 0.811 95 L CB 0.520 42.606 42.059 0.045 0.000 1.184 95 L HN 0.657 nan 8.230 nan 0.000 0.429 96 N N 4.880 123.620 118.700 0.067 0.000 2.414 96 N HA 0.207 4.945 4.740 -0.004 0.000 0.256 96 N C -0.894 174.585 175.510 -0.052 0.000 1.029 96 N CA -0.498 52.597 53.050 0.076 0.000 0.948 96 N CB 2.005 40.632 38.487 0.234 0.000 1.102 96 N HN 0.308 nan 8.380 nan 0.000 0.496 97 V N 3.339 123.209 119.914 -0.072 0.000 2.347 97 V HA 0.259 4.377 4.120 -0.004 0.000 0.280 97 V C 0.241 176.245 176.094 -0.150 0.000 1.021 97 V CA -0.666 61.547 62.300 -0.146 0.000 0.847 97 V CB 1.493 33.217 31.823 -0.166 0.000 0.990 97 V HN 0.311 nan 8.190 nan 0.000 0.444 98 V N 6.467 126.242 119.914 -0.232 0.000 2.459 98 V HA 0.463 4.581 4.120 -0.004 0.000 0.295 98 V C -0.033 175.957 176.094 -0.174 0.000 1.029 98 V CA -0.637 61.528 62.300 -0.226 0.000 0.874 98 V CB 1.810 33.363 31.823 -0.451 0.000 0.985 98 V HN 0.634 nan 8.190 nan 0.000 0.438 99 L N 3.876 125.028 121.223 -0.118 0.000 2.305 99 L HA 0.729 5.067 4.340 -0.004 0.000 0.281 99 L C 0.212 177.034 176.870 -0.081 0.000 1.085 99 L CA 0.270 55.052 54.840 -0.096 0.000 0.813 99 L CB 1.343 43.354 42.059 -0.079 0.000 1.157 99 L HN 0.740 nan 8.230 nan 0.000 0.436 100 S N 0.351 116.007 115.700 -0.074 0.000 2.556 100 S HA 0.261 4.729 4.470 -0.004 0.000 0.280 100 S C 0.138 174.713 174.600 -0.042 0.000 1.141 100 S CA -0.151 58.018 58.200 -0.053 0.000 0.883 100 S CB 1.712 64.876 63.200 -0.060 0.000 1.103 100 S HN 0.694 nan 8.310 nan 0.000 0.453 101 S N 1.646 117.331 115.700 -0.024 0.000 2.539 101 S HA 0.137 4.605 4.470 -0.004 0.000 0.221 101 S C 1.232 175.829 174.600 -0.005 0.000 0.987 101 S CA 0.828 59.017 58.200 -0.018 0.000 0.929 101 S CB -0.067 63.125 63.200 -0.013 0.000 0.832 101 S HN 0.936 nan 8.310 nan 0.000 0.492 102 T N -0.261 114.297 114.554 0.006 0.000 3.085 102 T HA 0.435 4.783 4.350 -0.004 0.000 0.241 102 T C 0.491 175.240 174.700 0.081 0.000 0.988 102 T CA -0.317 61.804 62.100 0.034 0.000 1.117 102 T CB -0.490 68.397 68.868 0.032 0.000 0.978 102 T HN 0.267 nan 8.240 nan 0.000 0.454 103 L N 3.407 124.672 121.223 0.071 0.000 2.350 103 L HA 0.534 4.872 4.340 -0.004 0.000 0.275 103 L C 0.753 177.616 176.870 -0.010 0.000 1.099 103 L CA -0.853 54.069 54.840 0.136 0.000 0.808 103 L CB 1.389 43.496 42.059 0.079 0.000 1.149 103 L HN 0.413 nan 8.230 nan 0.000 0.442 104 T N -2.447 112.037 114.554 -0.118 0.000 2.936 104 T HA 0.203 4.551 4.350 -0.004 0.000 0.282 104 T C 1.049 175.647 174.700 -0.171 0.000 1.003 104 T CA -0.605 61.356 62.100 -0.231 0.000 1.005 104 T CB 1.516 70.120 68.868 -0.440 0.000 1.097 104 T HN 0.556 nan 8.240 nan 0.000 0.532 105 T N 0.653 115.116 114.554 -0.152 0.000 2.720 105 T HA -0.137 4.211 4.350 -0.004 0.000 0.268 105 T C 2.029 176.677 174.700 -0.086 0.000 1.037 105 T CA 1.226 63.252 62.100 -0.123 0.000 1.144 105 T CB -0.298 68.517 68.868 -0.087 0.000 0.864 105 T HN 0.512 nan 8.240 nan 0.000 0.444 106 Q N 0.401 120.144 119.800 -0.094 0.000 2.079 106 Q HA -0.085 4.252 4.340 -0.004 0.000 0.200 106 Q C 2.112 178.147 176.000 0.059 0.000 0.974 106 Q CA 1.557 57.340 55.803 -0.033 0.000 0.840 106 Q CB -0.405 28.298 28.738 -0.058 0.000 0.898 106 Q HN 0.756 nan 8.270 nan 0.000 0.430 107 H N -0.400 118.659 119.070 -0.018 0.000 2.289 107 H HA -0.184 4.370 4.556 -0.004 0.000 0.296 107 H C 2.062 177.399 175.328 0.014 0.000 1.091 107 H CA 1.063 57.109 56.048 -0.003 0.000 1.274 107 H CB 0.187 29.941 29.762 -0.014 0.000 1.364 107 H HN 0.092 nan 8.280 nan 0.000 0.490 108 L N 0.144 121.426 121.223 0.099 0.000 2.051 108 L HA -0.228 4.110 4.340 -0.004 0.000 0.214 108 L C 2.309 179.274 176.870 0.158 0.000 1.076 108 L CA 1.166 56.032 54.840 0.042 0.000 0.758 108 L CB -0.790 41.091 42.059 -0.296 0.000 0.890 108 L HN 0.252 nan 8.230 nan 0.000 0.433 109 L N -0.598 120.687 121.223 0.103 0.000 2.046 109 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 109 L C 1.971 178.922 176.870 0.135 0.000 1.077 109 L CA 1.617 56.533 54.840 0.127 0.000 0.747 109 L CB -1.007 41.103 42.059 0.085 0.000 0.896 109 L HN 0.297 nan 8.230 nan 0.000 0.432 110 D N -1.023 119.451 120.400 0.124 0.000 2.378 110 D HA -0.059 4.579 4.640 -0.004 0.000 0.222 110 D C 2.073 178.433 176.300 0.099 0.000 0.980 110 D CA 0.987 55.047 54.000 0.101 0.000 0.907 110 D CB -0.208 40.648 40.800 0.093 0.000 0.899 110 D HN 0.383 nan 8.370 nan 0.000 0.527 111 G N -0.071 108.815 108.800 0.144 0.000 2.534 111 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.217 111 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.217 111 G C 0.591 175.553 174.900 0.103 0.000 1.128 111 G CA -0.022 45.165 45.100 0.145 0.000 0.784 111 G HN 0.122 nan 8.290 nan 0.000 0.542 112 L N 0.769 122.062 121.223 0.117 0.000 2.397 112 L HA 0.321 4.659 4.340 -0.004 0.000 0.271 112 L C -0.977 175.927 176.870 0.056 0.000 1.148 112 L CA -1.607 53.284 54.840 0.085 0.000 0.825 112 L CB 1.260 43.396 42.059 0.128 0.000 1.117 112 L HN -0.103 nan 8.230 nan 0.000 0.456 113 P HA -0.108 nan 4.420 nan 0.000 0.205 113 P C -0.250 177.067 177.300 0.029 0.000 1.193 113 P CA 1.022 64.133 63.100 0.018 0.000 0.929 113 P CB 0.015 31.716 31.700 0.001 0.000 0.772 114 D N -0.731 119.691 120.400 0.037 0.000 2.447 114 D HA 0.034 4.672 4.640 -0.004 0.000 0.265 114 D C 0.788 177.116 176.300 0.046 0.000 1.250 114 D CA -0.146 53.875 54.000 0.036 0.000 1.046 114 D CB 0.682 41.502 40.800 0.034 0.000 1.095 114 D HN 0.110 nan 8.370 nan 0.000 0.555 115 E N -1.007 119.215 120.200 0.037 0.000 2.132 115 E HA -0.083 4.265 4.350 -0.004 0.000 0.193 115 E C 1.667 178.285 176.600 0.031 0.000 0.951 115 E CA 0.381 56.802 56.400 0.036 0.000 0.843 115 E CB 0.043 29.758 29.700 0.025 0.000 0.807 115 E HN 0.630 nan 8.360 nan 0.000 0.467 116 E N 1.232 121.443 120.200 0.020 0.000 2.455 116 E HA -0.204 4.144 4.350 -0.004 0.000 0.202 116 E C 1.628 178.222 176.600 -0.010 0.000 1.045 116 E CA 1.034 57.435 56.400 0.002 0.000 0.872 116 E CB -0.021 29.680 29.700 0.001 0.000 0.792 116 E HN 0.036 nan 8.360 nan 0.000 0.542 117 K N 0.639 121.060 120.400 0.035 0.000 2.128 117 K HA 0.110 4.428 4.320 -0.004 0.000 0.202 117 K C 2.101 178.778 176.600 0.128 0.000 1.050 117 K CA 0.309 56.648 56.287 0.088 0.000 0.966 117 K CB 0.158 32.760 32.500 0.171 0.000 0.759 117 K HN 0.001 nan 8.250 nan 0.000 0.454 118 R N 0.638 121.208 120.500 0.118 0.000 2.148 118 R HA -0.020 4.318 4.340 -0.004 0.000 0.227 118 R C 1.728 178.069 176.300 0.068 0.000 1.103 118 R CA 0.970 57.145 56.100 0.125 0.000 0.983 118 R CB -0.198 30.160 30.300 0.097 0.000 0.874 118 R HN 0.268 nan 8.270 nan 0.000 0.451 119 N N 1.038 119.747 118.700 0.015 0.000 2.171 119 N HA -0.139 4.599 4.740 -0.004 0.000 0.184 119 N C 1.780 177.263 175.510 -0.046 0.000 1.021 119 N CA 0.858 53.902 53.050 -0.009 0.000 0.854 119 N CB -0.137 38.341 38.487 -0.016 0.000 0.994 119 N HN 0.133 nan 8.380 nan 0.000 0.426 120 L N 0.822 121.961 121.223 -0.141 0.000 2.240 120 L HA -0.005 4.333 4.340 -0.004 0.000 0.211 120 L C 0.831 177.564 176.870 -0.229 0.000 1.106 120 L CA 1.643 56.340 54.840 -0.237 0.000 0.793 120 L CB -0.401 41.420 42.059 -0.396 0.000 0.927 120 L HN 0.160 nan 8.230 nan 0.000 0.446 121 H N -1.320 117.783 119.070 0.055 0.000 2.505 121 H HA 0.399 4.953 4.556 -0.003 0.000 0.289 121 H C 1.850 177.218 175.328 0.066 0.000 1.052 121 H CA 0.309 56.399 56.048 0.070 0.000 1.156 121 H CB 0.336 30.155 29.762 0.095 0.000 1.507 121 H HN 0.406 nan 8.280 nan 0.000 0.548 122 A N 0.342 123.236 122.820 0.125 0.000 2.014 122 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 122 A C 1.628 179.261 177.584 0.081 0.000 1.163 122 A CA 1.160 53.250 52.037 0.088 0.000 0.652 122 A CB 0.103 19.134 19.000 0.051 0.000 0.808 122 A HN 0.295 nan 8.150 nan 0.000 0.449 123 D N -0.427 120.024 120.400 0.086 0.000 2.349 123 D HA 0.055 4.693 4.640 -0.004 0.000 0.224 123 D C 1.034 177.399 176.300 0.108 0.000 1.029 123 D CA 0.715 54.764 54.000 0.082 0.000 0.879 123 D CB 0.303 41.141 40.800 0.064 0.000 0.906 123 D HN 0.361 nan 8.370 nan 0.000 0.528 124 S N -0.416 115.364 115.700 0.134 0.000 2.559 124 S HA 0.254 4.722 4.470 -0.004 0.000 0.226 124 S C 0.776 175.432 174.600 0.094 0.000 1.000 124 S CA -0.251 58.028 58.200 0.132 0.000 0.948 124 S CB 1.463 64.768 63.200 0.175 0.000 0.870 124 S HN 0.102 nan 8.310 nan 0.000 0.497 125 I N 1.059 121.667 120.570 0.064 0.000 2.646 125 I HA 0.627 4.795 4.170 -0.004 0.000 0.299 125 I C -1.140 174.945 176.117 -0.053 0.000 1.036 125 I CA -0.898 60.384 61.300 -0.032 0.000 1.074 125 I CB 2.352 40.314 38.000 -0.063 0.000 1.258 125 I HN -0.142 nan 8.210 nan 0.000 0.430 126 V N 4.699 124.538 119.914 -0.125 0.000 2.789 126 V HA 0.765 4.883 4.120 -0.004 0.000 0.300 126 V C -1.046 174.947 176.094 -0.168 0.000 1.184 126 V CA -0.196 62.045 62.300 -0.098 0.000 0.930 126 V CB 1.839 33.650 31.823 -0.020 0.000 1.041 126 V HN 0.860 nan 8.190 nan 0.000 0.430 127 A N 5.504 128.229 122.820 -0.158 0.000 2.295 127 A HA 0.904 5.222 4.320 -0.004 0.000 0.318 127 A C -0.825 176.684 177.584 -0.125 0.000 1.134 127 A CA -0.524 51.407 52.037 -0.175 0.000 0.827 127 A CB 1.700 20.596 19.000 -0.173 0.000 1.136 127 A HN 1.330 nan 8.150 nan 0.000 0.493 128 V N 2.293 122.134 119.914 -0.122 0.000 2.483 128 V HA 0.215 4.333 4.120 -0.004 0.000 0.297 128 V C -0.133 175.914 176.094 -0.079 0.000 1.027 128 V CA -0.722 61.522 62.300 -0.094 0.000 0.855 128 V CB 1.607 33.367 31.823 -0.104 0.000 0.995 128 V HN 0.934 nan 8.190 nan 0.000 0.424 129 N N 4.034 122.696 118.700 -0.062 0.000 2.895 129 N HA 0.533 5.271 4.740 -0.004 0.000 0.277 129 N C 0.069 175.554 175.510 -0.042 0.000 1.185 129 N CA 0.929 53.949 53.050 -0.050 0.000 1.106 129 N CB 0.153 38.615 38.487 -0.042 0.000 1.422 129 N HN 1.029 nan 8.380 nan 0.000 0.521 130 G N -0.811 107.961 108.800 -0.047 0.000 2.324 130 G HA2 0.402 4.359 3.960 -0.004 0.000 0.293 130 G HA3 0.402 4.359 3.960 -0.004 0.000 0.293 130 G C -0.466 174.404 174.900 -0.050 0.000 1.297 130 G CA -0.433 44.643 45.100 -0.041 0.000 0.853 130 G HN 0.491 nan 8.290 nan 0.000 0.535 131 G N -1.319 107.455 108.800 -0.044 0.000 2.543 131 G HA2 0.587 4.544 3.960 -0.004 0.000 0.290 131 G HA3 0.587 4.544 3.960 -0.004 0.000 0.290 131 G C 1.263 176.118 174.900 -0.075 0.000 1.310 131 G CA 0.239 45.309 45.100 -0.051 0.000 1.025 131 G HN 1.351 nan 8.290 nan 0.000 0.502 132 L N -0.168 121.002 121.223 -0.088 0.000 2.064 132 L HA -0.210 4.128 4.340 -0.004 0.000 0.216 132 L C 2.502 179.279 176.870 -0.154 0.000 1.077 132 L CA 2.939 57.691 54.840 -0.147 0.000 0.766 132 L CB -0.680 41.288 42.059 -0.151 0.000 0.890 132 L HN 0.864 nan 8.230 nan 0.000 0.435 133 E N -1.428 118.718 120.200 -0.091 0.000 2.160 133 E HA -0.290 4.058 4.350 -0.004 0.000 0.195 133 E C 1.995 178.557 176.600 -0.064 0.000 0.991 133 E CA 1.303 57.665 56.400 -0.063 0.000 0.810 133 E CB 0.011 29.701 29.700 -0.016 0.000 0.742 133 E HN 0.596 nan 8.360 nan 0.000 0.466 134 Q N -0.307 119.454 119.800 -0.064 0.000 2.245 134 Q HA 0.076 4.414 4.340 -0.004 0.000 0.201 134 Q C 1.702 177.654 176.000 -0.079 0.000 0.955 134 Q CA 1.307 57.076 55.803 -0.057 0.000 0.870 134 Q CB -0.064 28.644 28.738 -0.049 0.000 0.945 134 Q HN 0.370 nan 8.270 nan 0.000 0.461 135 A N -0.089 122.662 122.820 -0.115 0.000 1.930 135 A HA -0.008 4.310 4.320 -0.004 0.000 0.215 135 A C 1.922 179.406 177.584 -0.167 0.000 1.176 135 A CA 0.592 52.539 52.037 -0.151 0.000 0.632 135 A CB -0.465 18.429 19.000 -0.176 0.000 0.819 135 A HN 0.323 nan 8.150 nan 0.000 0.445 136 L N -0.855 120.261 121.223 -0.179 0.000 2.131 136 L HA -0.142 4.196 4.340 -0.004 0.000 0.210 136 L C 2.747 179.561 176.870 -0.094 0.000 1.092 136 L CA 1.632 56.370 54.840 -0.172 0.000 0.759 136 L CB -0.382 41.561 42.059 -0.193 0.000 0.903 136 L HN 0.478 nan 8.230 nan 0.000 0.435 137 R N 0.217 120.677 120.500 -0.067 0.000 2.127 137 R HA -0.087 4.250 4.340 -0.004 0.000 0.217 137 R C 2.336 178.629 176.300 -0.012 0.000 1.074 137 R CA 0.564 56.647 56.100 -0.028 0.000 0.991 137 R CB 0.035 30.326 30.300 -0.015 0.000 0.895 137 R HN 0.288 nan 8.270 nan 0.000 0.450 138 L N 0.889 122.095 121.223 -0.029 0.000 2.027 138 L HA -0.134 4.203 4.340 -0.004 0.000 0.206 138 L C 1.815 178.712 176.870 0.046 0.000 1.074 138 L CA 1.500 56.348 54.840 0.015 0.000 0.745 138 L CB -0.596 41.447 42.059 -0.027 0.000 0.898 138 L HN 0.280 nan 8.230 nan 0.000 0.433 139 L N 0.956 122.126 121.223 -0.088 0.000 2.261 139 L HA -0.126 4.212 4.340 -0.004 0.000 0.216 139 L C 2.658 179.543 176.870 0.026 0.000 1.114 139 L CA 1.804 56.574 54.840 -0.118 0.000 0.777 139 L CB -1.241 40.701 42.059 -0.194 0.000 0.910 139 L HN 0.365 nan 8.230 nan 0.000 0.440 140 A N -2.158 120.674 122.820 0.020 0.000 2.169 140 A HA 0.086 4.404 4.320 -0.004 0.000 0.212 140 A C 1.429 179.049 177.584 0.061 0.000 1.153 140 A CA 0.240 52.292 52.037 0.025 0.000 0.756 140 A CB -0.426 18.573 19.000 -0.001 0.000 0.813 140 A HN 0.384 nan 8.150 nan 0.000 0.471 141 S N 1.045 116.805 115.700 0.100 0.000 2.580 141 S HA 0.172 4.639 4.470 -0.004 0.000 0.266 141 S C -1.556 173.088 174.600 0.073 0.000 1.354 141 S CA -0.572 57.681 58.200 0.088 0.000 1.008 141 S CB 0.261 63.527 63.200 0.110 0.000 0.898 141 S HN 0.165 nan 8.310 nan 0.000 0.555 142 P HA -0.158 nan 4.420 nan 0.000 0.214 142 P C 1.401 178.687 177.300 -0.024 0.000 1.163 142 P CA 1.090 64.198 63.100 0.013 0.000 0.883 142 P CB -0.166 31.537 31.700 0.005 0.000 0.788 143 N N -1.686 116.952 118.700 -0.104 0.000 2.513 143 N HA -0.196 4.542 4.740 -0.004 0.000 0.187 143 N C 0.884 176.223 175.510 -0.286 0.000 1.056 143 N CA 1.434 54.345 53.050 -0.231 0.000 0.907 143 N CB -0.705 37.563 38.487 -0.365 0.000 0.954 143 N HN 0.285 nan 8.380 nan 0.000 0.445 144 Y N 0.391 120.688 120.300 -0.005 0.000 2.483 144 Y HA 0.288 4.836 4.550 -0.003 0.000 0.258 144 Y C 0.718 176.613 175.900 -0.008 0.000 1.083 144 Y CA 0.022 58.118 58.100 -0.007 0.000 1.283 144 Y CB 0.477 38.929 38.460 -0.014 0.000 1.178 144 Y HN -0.095 nan 8.280 nan 0.000 0.515 145 T N 3.878 118.510 114.554 0.130 0.000 2.792 145 T HA 0.239 4.587 4.350 -0.004 0.000 0.280 145 T C -2.103 172.621 174.700 0.039 0.000 0.990 145 T CA -1.302 60.839 62.100 0.068 0.000 0.960 145 T CB 1.913 70.810 68.868 0.047 0.000 0.939 145 T HN -0.023 nan 8.240 nan 0.000 0.439 146 P HA 0.086 nan 4.420 nan 0.000 0.262 146 P C 1.474 178.797 177.300 0.038 0.000 1.304 146 P CA 0.036 63.152 63.100 0.026 0.000 0.859 146 P CB 0.180 31.884 31.700 0.007 0.000 1.310 147 S N 0.242 115.970 115.700 0.046 0.000 2.413 147 S HA -0.132 4.336 4.470 -0.004 0.000 0.237 147 S C 1.119 175.758 174.600 0.064 0.000 1.044 147 S CA 0.726 58.956 58.200 0.051 0.000 1.024 147 S CB -0.987 62.243 63.200 0.049 0.000 0.829 147 S HN 0.047 nan 8.310 nan 0.000 0.475 148 I N 2.372 122.990 120.570 0.080 0.000 2.337 148 I HA 0.269 4.437 4.170 -0.004 0.000 0.291 148 I C 1.436 177.574 176.117 0.036 0.000 1.046 148 I CA -0.018 61.322 61.300 0.066 0.000 1.324 148 I CB 1.038 39.078 38.000 0.067 0.000 1.409 148 I HN 0.463 nan 8.210 nan 0.000 0.494 149 E N 4.189 124.407 120.200 0.031 0.000 2.046 149 E HA -0.058 4.290 4.350 -0.004 0.000 0.190 149 E C -0.225 176.371 176.600 -0.005 0.000 0.982 149 E CA 1.046 57.459 56.400 0.020 0.000 0.800 149 E CB 0.483 30.200 29.700 0.027 0.000 0.756 149 E HN 0.627 nan 8.360 nan 0.000 0.449 150 T N 0.355 114.893 114.554 -0.027 0.000 3.032 150 T HA 0.352 4.700 4.350 -0.004 0.000 0.312 150 T C -1.147 173.433 174.700 -0.200 0.000 1.078 150 T CA -0.701 61.315 62.100 -0.139 0.000 1.028 150 T CB 2.099 70.843 68.868 -0.207 0.000 1.091 150 T HN -0.141 nan 8.240 nan 0.000 0.457 151 V N 3.571 123.363 119.914 -0.203 0.000 2.439 151 V HA 0.455 4.573 4.120 -0.004 0.000 0.282 151 V C -1.106 174.867 176.094 -0.203 0.000 1.039 151 V CA -0.610 61.624 62.300 -0.111 0.000 0.913 151 V CB 0.572 32.388 31.823 -0.012 0.000 0.983 151 V HN 0.797 nan 8.190 nan 0.000 0.460 152 Y N 2.739 123.106 120.300 0.113 0.000 2.328 152 Y HA 0.404 4.951 4.550 -0.004 0.000 0.333 152 Y C 0.314 176.325 175.900 0.186 0.000 0.958 152 Y CA -0.556 57.634 58.100 0.151 0.000 1.167 152 Y CB 1.646 40.111 38.460 0.007 0.000 1.151 152 Y HN 0.703 nan 8.280 nan 0.000 0.470 153 C N 7.076 126.651 119.300 0.458 0.000 2.482 153 C HA 0.425 4.883 4.460 -0.004 0.000 0.378 153 C C 1.429 176.672 174.990 0.421 0.000 1.284 153 C CA -0.443 58.785 59.018 0.350 0.000 1.826 153 C CB -1.890 26.131 27.740 0.469 0.000 2.473 153 C HN 0.947 nan 8.230 nan 0.000 0.562 154 I N 4.108 124.857 120.570 0.298 0.000 4.082 154 I HA 0.581 4.749 4.170 -0.004 0.000 0.337 154 I C 0.634 176.847 176.117 0.160 0.000 1.352 154 I CA 0.266 61.789 61.300 0.372 0.000 1.097 154 I CB -0.044 38.231 38.000 0.458 0.000 1.048 154 I HN 0.761 nan 8.210 nan 0.000 0.393 155 G N -0.106 108.540 108.800 -0.257 0.000 2.361 155 G HA2 0.478 4.435 3.960 -0.004 0.000 0.299 155 G HA3 0.478 4.435 3.960 -0.004 0.000 0.299 155 G C -0.564 173.953 174.900 -0.638 0.000 1.544 155 G CA -0.117 44.622 45.100 -0.603 0.000 0.860 155 G HN 0.846 nan 8.290 nan 0.000 0.610 156 G N -1.336 107.119 108.800 -0.575 0.000 3.233 156 G HA2 0.438 4.395 3.960 -0.004 0.000 0.686 156 G HA3 0.438 4.395 3.960 -0.004 0.000 0.686 156 G C 1.075 175.854 174.900 -0.202 0.000 1.153 156 G CA 0.689 45.622 45.100 -0.278 0.000 0.853 156 G HN 2.076 nan 8.290 nan 0.000 0.582 157 G N 1.317 110.129 108.800 0.021 0.000 2.446 157 G HA2 0.011 3.969 3.960 -0.004 0.000 0.217 157 G HA3 0.011 3.969 3.960 -0.004 0.000 0.217 157 G C 2.410 177.374 174.900 0.107 0.000 1.168 157 G CA 2.338 47.530 45.100 0.154 0.000 0.771 157 G HN 2.232 nan 8.290 nan 0.000 0.551 158 S N 0.258 115.979 115.700 0.035 0.000 2.419 158 S HA -0.123 4.345 4.470 -0.004 0.000 0.235 158 S C 2.243 176.858 174.600 0.025 0.000 1.019 158 S CA 1.847 60.063 58.200 0.028 0.000 0.982 158 S CB -0.408 62.793 63.200 0.002 0.000 0.789 158 S HN 0.232 nan 8.310 nan 0.000 0.490 159 V N -0.448 119.454 119.914 -0.021 0.000 2.374 159 V HA 0.025 4.143 4.120 -0.004 0.000 0.241 159 V C 2.283 178.434 176.094 0.094 0.000 1.034 159 V CA 1.042 63.322 62.300 -0.033 0.000 1.037 159 V CB -1.497 30.234 31.823 -0.154 0.000 0.682 159 V HN 0.348 nan 8.190 nan 0.000 0.463 160 Y N 1.654 122.049 120.300 0.158 0.000 2.151 160 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 160 Y C 2.719 178.722 175.900 0.172 0.000 1.166 160 Y CA 1.115 59.364 58.100 0.248 0.000 1.163 160 Y CB -1.371 37.319 38.460 0.385 0.000 0.974 160 Y HN 0.207 nan 8.280 nan 0.000 0.511 161 A N -0.260 122.722 122.820 0.270 0.000 1.908 161 A HA -0.270 4.048 4.320 -0.004 0.000 0.218 161 A C 2.268 179.923 177.584 0.117 0.000 1.181 161 A CA 1.979 54.106 52.037 0.150 0.000 0.627 161 A CB -0.742 18.326 19.000 0.112 0.000 0.818 161 A HN 0.539 nan 8.150 nan 0.000 0.445 162 E N -0.433 119.837 120.200 0.117 0.000 2.047 162 E HA -0.064 4.284 4.350 -0.004 0.000 0.191 162 E C 2.216 178.901 176.600 0.142 0.000 0.987 162 E CA 0.856 57.313 56.400 0.095 0.000 0.799 162 E CB -0.260 29.475 29.700 0.058 0.000 0.752 162 E HN 0.537 nan 8.360 nan 0.000 0.449 163 A N 0.951 123.900 122.820 0.215 0.000 1.948 163 A HA -0.175 4.143 4.320 -0.004 0.000 0.220 163 A C 2.010 179.748 177.584 0.257 0.000 1.177 163 A CA 1.228 53.479 52.037 0.357 0.000 0.636 163 A CB -0.582 18.725 19.000 0.512 0.000 0.815 163 A HN 0.317 nan 8.150 nan 0.000 0.449 164 L N -0.780 120.529 121.223 0.143 0.000 2.612 164 L HA 0.112 4.450 4.340 -0.004 0.000 0.230 164 L C 0.884 177.779 176.870 0.041 0.000 1.140 164 L CA -0.062 54.800 54.840 0.036 0.000 0.896 164 L CB -0.395 41.605 42.059 -0.099 0.000 1.065 164 L HN 0.529 nan 8.230 nan 0.000 0.447 165 R N -1.301 119.235 120.500 0.059 0.000 2.807 165 R HA 0.627 4.964 4.340 -0.004 0.000 0.276 165 R C -2.961 173.351 176.300 0.020 0.000 0.979 165 R CA -2.137 53.985 56.100 0.036 0.000 0.928 165 R CB 0.390 30.716 30.300 0.044 0.000 1.191 165 R HN -0.308 nan 8.270 nan 0.000 0.471 166 P HA 0.020 nan 4.420 nan 0.000 0.267 166 P C -1.796 175.552 177.300 0.080 0.000 1.200 166 P CA -0.913 62.200 63.100 0.023 0.000 0.772 166 P CB 0.449 32.225 31.700 0.128 0.000 0.855 167 P HA -0.013 nan 4.420 nan 0.000 0.230 167 P C 0.602 178.000 177.300 0.164 0.000 1.168 167 P CA 0.656 63.864 63.100 0.180 0.000 0.793 167 P CB -0.111 31.685 31.700 0.160 0.000 0.851 168 C N 0.544 119.930 119.300 0.143 0.000 2.403 168 C HA -0.104 4.353 4.460 -0.004 0.000 0.277 168 C C 2.913 178.068 174.990 0.275 0.000 1.248 168 C CA 1.256 60.415 59.018 0.235 0.000 1.762 168 C CB -1.704 26.174 27.740 0.229 0.000 2.014 168 C HN 0.207 nan 8.230 nan 0.000 0.486 169 V N -0.895 119.080 119.914 0.103 0.000 2.594 169 V HA -0.214 3.904 4.120 -0.004 0.000 0.253 169 V C 2.112 178.237 176.094 0.052 0.000 1.069 169 V CA 2.034 64.384 62.300 0.084 0.000 1.082 169 V CB -1.247 30.589 31.823 0.022 0.000 0.680 169 V HN 0.607 nan 8.190 nan 0.000 0.469 170 H N -0.151 119.028 119.070 0.182 0.000 2.567 170 H HA 0.182 4.736 4.556 -0.004 0.000 0.276 170 H C 1.604 177.029 175.328 0.162 0.000 1.016 170 H CA 1.126 57.256 56.048 0.137 0.000 1.186 170 H CB 0.188 30.024 29.762 0.124 0.000 1.351 170 H HN 0.431 nan 8.280 nan 0.000 0.605 171 L N -0.084 121.287 121.223 0.247 0.000 2.858 171 L HA 0.117 4.455 4.340 -0.004 0.000 0.251 171 L C 0.217 177.062 176.870 -0.042 0.000 1.149 171 L CA -0.108 54.855 54.840 0.204 0.000 0.955 171 L CB 0.696 42.918 42.059 0.272 0.000 1.289 171 L HN -0.018 nan 8.230 nan 0.000 0.542 172 L N 0.829 121.975 121.223 -0.127 0.000 2.485 172 L HA 0.079 4.417 4.340 -0.004 0.000 0.279 172 L C 1.285 178.135 176.870 -0.033 0.000 1.124 172 L CA 0.803 55.424 54.840 -0.365 0.000 0.888 172 L CB 0.306 42.352 42.059 -0.023 0.000 1.217 172 L HN 0.197 nan 8.230 nan 0.000 0.464 173 Q N 4.357 124.090 119.800 -0.113 0.000 2.212 173 Q HA 0.327 4.665 4.340 -0.004 0.000 0.199 173 Q C 0.180 176.220 176.000 0.067 0.000 0.950 173 Q CA 0.941 56.754 55.803 0.016 0.000 0.863 173 Q CB 0.263 29.016 28.738 0.025 0.000 0.944 173 Q HN 0.751 nan 8.270 nan 0.000 0.465 174 A N 0.330 123.188 122.820 0.063 0.000 2.589 174 A HA 0.641 4.959 4.320 -0.004 0.000 0.296 174 A C -1.402 176.178 177.584 -0.007 0.000 1.062 174 A CA -0.671 51.382 52.037 0.025 0.000 0.686 174 A CB 1.111 20.044 19.000 -0.112 0.000 1.282 174 A HN 0.124 nan 8.150 nan 0.000 0.404 175 I N 1.799 122.314 120.570 -0.093 0.000 2.382 175 I HA 0.315 4.483 4.170 -0.004 0.000 0.285 175 I C -1.471 174.583 176.117 -0.106 0.000 1.007 175 I CA -0.373 60.901 61.300 -0.043 0.000 1.142 175 I CB 1.206 39.153 38.000 -0.089 0.000 1.289 175 I HN 0.608 nan 8.210 nan 0.000 0.453 176 Y N 5.970 126.370 120.300 0.167 0.000 2.385 176 Y HA 0.439 4.987 4.550 -0.003 0.000 0.341 176 Y C 0.380 176.380 175.900 0.167 0.000 0.965 176 Y CA -0.512 57.720 58.100 0.219 0.000 1.180 176 Y CB 0.789 39.446 38.460 0.328 0.000 1.139 176 Y HN 0.474 nan 8.280 nan 0.000 0.502 177 R N 2.114 122.746 120.500 0.220 0.000 2.599 177 R HA 0.587 4.925 4.340 -0.004 0.000 0.295 177 R C -1.352 175.027 176.300 0.132 0.000 0.963 177 R CA -0.450 55.710 56.100 0.100 0.000 0.883 177 R CB 1.496 31.810 30.300 0.024 0.000 1.171 177 R HN 0.586 nan 8.270 nan 0.000 0.450 178 T N 2.579 117.176 114.554 0.073 0.000 2.794 178 T HA 0.299 4.646 4.350 -0.004 0.000 0.280 178 T C -0.673 173.857 174.700 -0.282 0.000 0.987 178 T CA -0.169 61.902 62.100 -0.048 0.000 0.993 178 T CB 1.556 70.457 68.868 0.056 0.000 0.939 178 T HN 0.469 nan 8.240 nan 0.000 0.449 179 T N 4.148 118.338 114.554 -0.607 0.000 2.772 179 T HA 0.549 4.897 4.350 -0.004 0.000 0.288 179 T C -0.077 174.211 174.700 -0.686 0.000 0.994 179 T CA -0.421 61.228 62.100 -0.750 0.000 0.951 179 T CB 0.170 68.331 68.868 -1.178 0.000 0.933 179 T HN 0.400 nan 8.240 nan 0.000 0.447 180 I N 3.323 123.563 120.570 -0.551 0.000 2.412 180 I HA 0.432 4.600 4.170 -0.004 0.000 0.296 180 I C 0.651 176.505 176.117 -0.439 0.000 0.987 180 I CA -0.972 60.033 61.300 -0.492 0.000 1.180 180 I CB 1.518 39.083 38.000 -0.724 0.000 1.340 180 I HN 0.310 nan 8.210 nan 0.000 0.455 181 R N 5.327 125.663 120.500 -0.275 0.000 2.870 181 R HA 0.470 4.808 4.340 -0.004 0.000 0.254 181 R C -0.335 175.848 176.300 -0.194 0.000 1.392 181 R CA -0.419 55.557 56.100 -0.206 0.000 1.322 181 R CB 0.451 30.687 30.300 -0.106 0.000 1.205 181 R HN 0.653 nan 8.270 nan 0.000 0.597 182 A N 1.918 124.583 122.820 -0.260 0.000 2.362 182 A HA 0.156 4.474 4.320 -0.004 0.000 0.276 182 A C 0.673 178.236 177.584 -0.035 0.000 1.153 182 A CA -0.533 51.409 52.037 -0.158 0.000 0.813 182 A CB 0.466 19.346 19.000 -0.200 0.000 1.081 182 A HN 0.644 nan 8.150 nan 0.000 0.507 183 S N 3.878 119.580 115.700 0.005 0.000 2.519 183 S HA 0.280 4.748 4.470 -0.004 0.000 0.320 183 S C -0.243 174.400 174.600 0.071 0.000 1.179 183 S CA -0.131 58.090 58.200 0.034 0.000 1.173 183 S CB -0.346 62.871 63.200 0.028 0.000 1.224 183 S HN 0.766 nan 8.310 nan 0.000 0.542 184 E N 0.704 120.963 120.200 0.098 0.000 2.613 184 E HA -0.163 4.185 4.350 -0.004 0.000 0.161 184 E C 0.424 177.106 176.600 0.135 0.000 1.664 184 E CA 0.942 57.414 56.400 0.120 0.000 0.661 184 E CB -2.633 27.116 29.700 0.081 0.000 1.098 184 E HN 0.945 nan 8.360 nan 0.000 0.364 185 S N -0.212 115.603 115.700 0.192 0.000 2.484 185 S HA 0.631 5.099 4.470 -0.004 0.000 0.256 185 S C 0.398 175.090 174.600 0.153 0.000 1.223 185 S CA -0.405 57.926 58.200 0.219 0.000 1.002 185 S CB 1.222 64.626 63.200 0.342 0.000 1.043 185 S HN 0.375 nan 8.310 nan 0.000 0.517 186 S N -0.221 115.560 115.700 0.136 0.000 2.441 186 S HA 0.336 4.804 4.470 -0.004 0.000 0.187 186 S C -1.448 173.160 174.600 0.014 0.000 0.917 186 S CA -0.745 57.491 58.200 0.060 0.000 1.078 186 S CB 0.047 63.265 63.200 0.030 0.000 1.379 186 S HN 0.779 nan 8.310 nan 0.000 0.399 187 C N 2.533 121.825 119.300 -0.013 0.000 2.386 187 C HA 0.406 4.864 4.460 -0.004 0.000 0.318 187 C C 1.851 176.613 174.990 -0.380 0.000 1.128 187 C CA -0.796 58.139 59.018 -0.139 0.000 1.438 187 C CB 0.090 27.799 27.740 -0.051 0.000 1.987 187 C HN 0.857 nan 8.230 nan 0.000 0.426 188 S N 1.118 116.651 115.700 -0.277 0.000 2.447 188 S HA -0.037 4.431 4.470 -0.004 0.000 0.233 188 S C 0.494 174.847 174.600 -0.411 0.000 1.006 188 S CA 0.614 58.640 58.200 -0.289 0.000 0.957 188 S CB -0.247 62.874 63.200 -0.132 0.000 0.773 188 S HN 0.596 nan 8.310 nan 0.000 0.507 189 V N 2.479 122.161 119.914 -0.387 0.000 2.370 189 V HA 0.474 4.592 4.120 -0.004 0.000 0.279 189 V C -0.821 175.109 176.094 -0.274 0.000 1.029 189 V CA -0.722 61.433 62.300 -0.242 0.000 0.870 189 V CB 0.479 32.270 31.823 -0.054 0.000 0.984 189 V HN 0.342 nan 8.190 nan 0.000 0.451 190 F N 4.406 124.434 119.950 0.130 0.000 2.443 190 F HA 0.503 5.035 4.527 0.009 0.000 0.335 190 F C -0.193 175.709 175.800 0.169 0.000 1.104 190 F CA -0.673 57.416 58.000 0.150 0.000 1.013 190 F CB 1.666 40.729 39.000 0.105 0.000 1.136 190 F HN 0.458 nan 8.300 nan 0.000 0.470 191 F N 4.820 124.915 119.950 0.242 0.000 2.371 191 F HA 0.534 5.059 4.527 -0.003 0.000 0.363 191 F C -0.401 175.439 175.800 0.067 0.000 1.122 191 F CA -0.554 57.502 58.000 0.094 0.000 1.129 191 F CB 0.202 39.188 39.000 -0.022 0.000 1.173 191 F HN 0.368 nan 8.300 nan 0.000 0.489 192 R N 5.361 125.638 120.500 -0.371 0.000 2.513 192 R HA 0.496 4.834 4.340 -0.004 0.000 0.301 192 R C -1.419 174.595 176.300 -0.477 0.000 0.968 192 R CA -1.122 54.795 56.100 -0.304 0.000 0.872 192 R CB 2.176 32.406 30.300 -0.116 0.000 1.177 192 R HN 0.380 nan 8.270 nan 0.000 0.444 193 V N 5.304 124.968 119.914 -0.415 0.000 2.455 193 V HA 0.158 4.276 4.120 -0.004 0.000 0.273 193 V C -1.398 174.579 176.094 -0.195 0.000 1.045 193 V CA -1.413 60.640 62.300 -0.411 0.000 0.976 193 V CB 0.714 32.326 31.823 -0.351 0.000 0.993 193 V HN 0.676 nan 8.190 nan 0.000 0.475 194 P HA 0.127 nan 4.420 nan 0.000 0.264 194 P C -0.154 177.204 177.300 0.096 0.000 1.193 194 P CA -0.070 63.034 63.100 0.007 0.000 0.763 194 P CB 0.792 32.527 31.700 0.059 0.000 0.810 195 E N 1.033 121.273 120.200 0.067 0.000 2.373 195 E HA 0.132 4.480 4.350 -0.004 0.000 0.263 195 E C 0.404 177.060 176.600 0.092 0.000 1.073 195 E CA -0.489 55.959 56.400 0.080 0.000 0.894 195 E CB 0.532 30.258 29.700 0.043 0.000 1.008 195 E HN 0.403 nan 8.360 nan 0.000 0.420 196 S N 0.502 116.253 115.700 0.085 0.000 2.558 196 S HA 0.172 4.640 4.470 -0.004 0.000 0.291 196 S C 1.225 175.848 174.600 0.039 0.000 1.306 196 S CA 0.943 59.177 58.200 0.057 0.000 1.056 196 S CB 0.016 63.238 63.200 0.038 0.000 0.836 196 S HN 0.776 nan 8.310 nan 0.000 0.504 197 G N 2.891 111.710 108.800 0.030 0.000 2.396 197 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.242 197 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.242 197 G C 0.471 175.390 174.900 0.031 0.000 1.069 197 G CA 0.882 45.997 45.100 0.024 0.000 0.633 197 G HN 1.628 nan 8.290 nan 0.000 0.517 198 T N -0.792 113.785 114.554 0.038 0.000 2.856 198 T HA 0.506 4.854 4.350 -0.004 0.000 0.306 198 T C 1.266 175.993 174.700 0.045 0.000 1.062 198 T CA 0.803 62.926 62.100 0.038 0.000 1.083 198 T CB 1.241 70.131 68.868 0.037 0.000 0.984 198 T HN 0.445 nan 8.240 nan 0.000 0.542 199 E N 1.321 121.546 120.200 0.041 0.000 2.038 199 E HA -0.166 4.182 4.350 -0.004 0.000 0.195 199 E C 2.561 179.195 176.600 0.057 0.000 1.000 199 E CA 1.227 57.655 56.400 0.046 0.000 0.803 199 E CB -0.590 29.133 29.700 0.039 0.000 0.750 199 E HN 0.849 nan 8.360 nan 0.000 0.448 200 A N 1.696 124.547 122.820 0.051 0.000 1.997 200 A HA -0.183 4.135 4.320 -0.004 0.000 0.221 200 A C 2.342 179.976 177.584 0.082 0.000 1.172 200 A CA 1.757 53.827 52.037 0.054 0.000 0.645 200 A CB -0.620 18.401 19.000 0.035 0.000 0.813 200 A HN 0.294 nan 8.150 nan 0.000 0.454 201 A N -1.329 121.552 122.820 0.101 0.000 2.239 201 A HA 0.399 4.716 4.320 -0.004 0.000 0.209 201 A C 1.630 179.290 177.584 0.127 0.000 1.171 201 A CA 1.243 53.370 52.037 0.150 0.000 0.768 201 A CB -1.162 17.922 19.000 0.140 0.000 0.790 201 A HN 2.010 nan 8.150 nan 0.000 0.478 202 A N -2.305 120.584 122.820 0.114 0.000 2.714 202 A HA 0.047 4.364 4.320 -0.004 0.000 0.305 202 A C 2.016 179.702 177.584 0.169 0.000 1.520 202 A CA 1.576 53.707 52.037 0.156 0.000 0.879 202 A CB -1.915 17.197 19.000 0.185 0.000 0.976 202 A HN 2.491 nan 8.150 nan 0.000 0.487 203 G N -2.882 105.973 108.800 0.092 0.000 2.176 203 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.253 203 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.253 203 G C 0.120 175.020 174.900 -0.000 0.000 0.979 203 G CA 0.300 45.429 45.100 0.048 0.000 0.641 203 G HN 1.341 nan 8.290 nan 0.000 0.530 204 I N 0.669 121.225 120.570 -0.024 0.000 2.499 204 I HA 0.432 4.599 4.170 -0.004 0.000 0.296 204 I C 0.219 176.177 176.117 -0.266 0.000 0.992 204 I CA -0.469 60.705 61.300 -0.209 0.000 1.297 204 I CB 1.324 39.118 38.000 -0.344 0.000 1.410 204 I HN 0.058 nan 8.210 nan 0.000 0.507 205 E N 5.158 125.141 120.200 -0.361 0.000 2.346 205 E HA 0.198 4.546 4.350 -0.004 0.000 0.239 205 E C -1.635 174.806 176.600 -0.265 0.000 0.943 205 E CA -0.499 55.769 56.400 -0.220 0.000 0.751 205 E CB 0.757 30.386 29.700 -0.118 0.000 1.241 205 E HN 0.370 nan 8.360 nan 0.000 0.423 206 W N 3.109 124.405 121.300 -0.007 0.000 2.303 206 W HA 0.100 4.756 4.660 -0.007 0.000 0.318 206 W C 0.674 177.190 176.519 -0.005 0.000 1.362 206 W CA -0.179 57.161 57.345 -0.009 0.000 1.234 206 W CB 0.436 29.890 29.460 -0.009 0.000 1.248 206 W HN 0.397 nan 8.180 nan 0.000 0.546 207 Q N 1.716 121.640 119.800 0.206 0.000 2.553 207 Q HA 0.657 4.995 4.340 -0.004 0.000 0.293 207 Q C -0.768 175.305 176.000 0.122 0.000 1.038 207 Q CA -1.492 54.385 55.803 0.124 0.000 0.777 207 Q CB 1.808 30.579 28.738 0.056 0.000 1.487 207 Q HN 0.405 nan 8.270 nan 0.000 0.426 208 R N 0.403 120.955 120.500 0.085 0.000 2.459 208 R HA 0.138 4.476 4.340 -0.004 0.000 0.281 208 R C 0.400 176.740 176.300 0.065 0.000 1.050 208 R CA -0.174 55.970 56.100 0.073 0.000 1.055 208 R CB 0.943 31.277 30.300 0.057 0.000 1.045 208 R HN 0.831 nan 8.270 nan 0.000 0.495 209 E N 0.783 121.023 120.200 0.067 0.000 2.256 209 E HA -0.003 4.345 4.350 -0.004 0.000 0.198 209 E C -0.380 176.271 176.600 0.084 0.000 0.908 209 E CA 0.643 57.095 56.400 0.086 0.000 0.915 209 E CB 0.759 30.516 29.700 0.096 0.000 0.890 209 E HN 0.672 nan 8.360 nan 0.000 0.484 210 T N -1.098 113.501 114.554 0.075 0.000 2.923 210 T HA 0.599 4.947 4.350 -0.004 0.000 0.311 210 T C -0.795 173.950 174.700 0.075 0.000 1.183 210 T CA -0.842 61.303 62.100 0.075 0.000 1.020 210 T CB 1.843 70.766 68.868 0.093 0.000 1.165 210 T HN 0.135 nan 8.240 nan 0.000 0.482 211 I N 2.422 123.028 120.570 0.059 0.000 2.586 211 I HA 0.506 4.674 4.170 -0.004 0.000 0.288 211 I C 0.036 176.172 176.117 0.033 0.000 1.147 211 I CA -0.404 60.930 61.300 0.056 0.000 1.047 211 I CB 1.948 39.951 38.000 0.004 0.000 1.244 211 I HN 1.075 nan 8.210 nan 0.000 0.429 212 S N 5.510 121.254 115.700 0.073 0.000 2.608 212 S HA 0.411 4.878 4.470 -0.004 0.000 0.261 212 S C 0.149 174.722 174.600 -0.045 0.000 1.314 212 S CA -0.560 57.666 58.200 0.042 0.000 0.992 212 S CB 0.964 64.231 63.200 0.112 0.000 0.935 212 S HN 0.614 nan 8.310 nan 0.000 0.564 213 E N 0.789 120.953 120.200 -0.060 0.000 2.391 213 E HA 0.131 4.479 4.350 -0.004 0.000 0.255 213 E C 0.064 176.579 176.600 -0.141 0.000 1.187 213 E CA -0.319 56.020 56.400 -0.102 0.000 0.941 213 E CB 0.257 29.910 29.700 -0.079 0.000 1.010 213 E HN 0.806 nan 8.360 nan 0.000 0.458 214 E N 1.279 121.388 120.200 -0.152 0.000 2.299 214 E HA 0.105 4.453 4.350 -0.004 0.000 0.272 214 E C -0.622 175.850 176.600 -0.215 0.000 1.043 214 E CA -0.067 56.240 56.400 -0.155 0.000 0.895 214 E CB 0.256 29.888 29.700 -0.115 0.000 1.011 214 E HN 0.234 nan 8.360 nan 0.000 0.432 215 L N 3.310 124.289 121.223 -0.407 0.000 2.334 215 L HA 0.387 4.724 4.340 -0.004 0.000 0.272 215 L C 0.090 176.730 176.870 -0.385 0.000 1.020 215 L CA -0.812 53.729 54.840 -0.497 0.000 0.812 215 L CB 2.005 43.535 42.059 -0.881 0.000 1.264 215 L HN 0.448 nan 8.230 nan 0.000 0.439 216 T N 0.803 115.275 114.554 -0.137 0.000 2.772 216 T HA 0.163 4.511 4.350 -0.004 0.000 0.288 216 T C 0.048 174.843 174.700 0.158 0.000 0.994 216 T CA -0.268 61.844 62.100 0.020 0.000 0.951 216 T CB 1.328 70.199 68.868 0.005 0.000 0.933 216 T HN 0.591 nan 8.240 nan 0.000 0.447 217 S N 2.164 118.025 115.700 0.269 0.000 2.563 217 S HA 0.269 4.737 4.470 -0.004 0.000 0.284 217 S C 1.484 176.145 174.600 0.101 0.000 1.331 217 S CA -0.221 58.106 58.200 0.211 0.000 1.047 217 S CB 0.291 63.532 63.200 0.068 0.000 0.859 217 S HN 0.817 nan 8.310 nan 0.000 0.514 218 A N 4.071 126.939 122.820 0.081 0.000 2.238 218 A HA 0.121 4.439 4.320 -0.004 0.000 0.208 218 A C 0.895 178.500 177.584 0.034 0.000 1.177 218 A CA 0.299 52.368 52.037 0.054 0.000 0.804 218 A CB -1.146 17.887 19.000 0.054 0.000 0.823 218 A HN 0.987 nan 8.150 nan 0.000 0.482 219 N N -1.050 117.665 118.700 0.025 0.000 2.204 219 N HA 0.184 4.922 4.740 -0.004 0.000 0.232 219 N C 1.285 176.806 175.510 0.018 0.000 1.340 219 N CA 0.092 53.151 53.050 0.016 0.000 0.883 219 N CB 0.202 38.692 38.487 0.006 0.000 1.109 219 N HN -0.037 nan 8.380 nan 0.000 0.470 220 G N -0.325 108.485 108.800 0.016 0.000 2.422 220 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.218 220 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.218 220 G C 1.149 176.057 174.900 0.015 0.000 1.146 220 G CA 0.417 45.526 45.100 0.015 0.000 0.769 220 G HN 0.692 nan 8.290 nan 0.000 0.547 221 N N 0.843 119.552 118.700 0.014 0.000 2.467 221 N HA -0.005 4.732 4.740 -0.004 0.000 0.184 221 N C -0.035 175.483 175.510 0.014 0.000 1.106 221 N CA 0.532 53.590 53.050 0.013 0.000 0.892 221 N CB 0.116 38.610 38.487 0.012 0.000 0.969 221 N HN 0.464 nan 8.380 nan 0.000 0.454 222 E N 0.347 120.559 120.200 0.020 0.000 2.271 222 E HA -0.136 4.212 4.350 -0.004 0.000 0.223 222 E C -0.836 175.781 176.600 0.028 0.000 1.223 222 E CA 0.202 56.619 56.400 0.027 0.000 0.704 222 E CB -1.910 27.801 29.700 0.018 0.000 1.194 222 E HN 0.159 nan 8.360 nan 0.000 0.375 223 T N 1.659 116.231 114.554 0.029 0.000 2.916 223 T HA 0.085 4.433 4.350 -0.004 0.000 0.303 223 T C 0.523 175.266 174.700 0.073 0.000 1.025 223 T CA -0.232 61.879 62.100 0.017 0.000 1.142 223 T CB 0.645 69.495 68.868 -0.029 0.000 0.947 223 T HN 0.007 nan 8.240 nan 0.000 0.544 224 K N 3.006 123.421 120.400 0.026 0.000 2.174 224 K HA 0.451 4.769 4.320 -0.004 0.000 0.275 224 K C -0.346 176.284 176.600 0.050 0.000 1.015 224 K CA -0.356 55.944 56.287 0.021 0.000 0.933 224 K CB 0.985 33.474 32.500 -0.019 0.000 1.025 224 K HN 0.827 nan 8.250 nan 0.000 0.463 225 Y N -0.319 119.881 120.300 -0.168 0.000 2.741 225 Y HA 0.576 5.124 4.550 -0.004 0.000 0.339 225 Y C -1.698 174.059 175.900 -0.238 0.000 1.226 225 Y CA -1.596 56.313 58.100 -0.317 0.000 1.072 225 Y CB 0.931 39.137 38.460 -0.424 0.000 1.331 225 Y HN 0.598 nan 8.280 nan 0.000 0.453 226 Y N -0.653 119.394 120.300 -0.422 0.000 2.624 226 Y HA 0.782 5.329 4.550 -0.006 0.000 0.334 226 Y C -2.192 173.448 175.900 -0.434 0.000 1.155 226 Y CA -2.492 55.306 58.100 -0.503 0.000 1.046 226 Y CB 0.959 39.246 38.460 -0.287 0.000 1.316 226 Y HN 0.653 nan 8.280 nan 0.000 0.457 227 F N 0.988 120.994 119.950 0.094 0.000 2.440 227 F HA 0.674 5.199 4.527 -0.003 0.000 0.328 227 F C -0.109 175.750 175.800 0.100 0.000 1.070 227 F CA -0.691 57.300 58.000 -0.015 0.000 1.011 227 F CB 1.882 40.745 39.000 -0.228 0.000 1.226 227 F HN 0.495 nan 8.300 nan 0.000 0.491 228 E N 1.295 121.670 120.200 0.293 0.000 2.304 228 E HA 0.204 4.552 4.350 -0.004 0.000 0.277 228 E C -1.399 175.281 176.600 0.132 0.000 0.898 228 E CA -1.016 55.504 56.400 0.200 0.000 0.764 228 E CB 2.619 32.438 29.700 0.198 0.000 1.216 228 E HN 0.378 nan 8.360 nan 0.000 0.419 229 K N 4.822 125.261 120.400 0.065 0.000 2.307 229 K HA 0.452 4.770 4.320 -0.004 0.000 0.263 229 K C -1.239 175.336 176.600 -0.042 0.000 0.973 229 K CA -0.435 55.801 56.287 -0.085 0.000 0.846 229 K CB 0.655 33.103 32.500 -0.087 0.000 1.100 229 K HN 0.437 nan 8.250 nan 0.000 0.438 230 L N 6.591 127.781 121.223 -0.055 0.000 2.329 230 L HA 0.613 4.951 4.340 -0.004 0.000 0.279 230 L C -0.024 176.936 176.870 0.150 0.000 1.014 230 L CA -1.130 53.760 54.840 0.085 0.000 0.814 230 L CB 1.346 43.477 42.059 0.119 0.000 1.257 230 L HN 0.620 nan 8.230 nan 0.000 0.424 231 I N 0.038 120.734 120.570 0.212 0.000 2.934 231 I HA 0.623 4.791 4.170 -0.004 0.000 0.306 231 I C -2.688 173.453 176.117 0.039 0.000 1.110 231 I CA -2.509 58.886 61.300 0.157 0.000 1.019 231 I CB 2.586 40.604 38.000 0.030 0.000 1.227 231 I HN 0.299 nan 8.210 nan 0.000 0.434 232 P HA 0.168 nan 4.420 nan 0.000 0.284 232 P C -0.541 176.553 177.300 -0.343 0.000 1.343 232 P CA -0.265 62.455 63.100 -0.633 0.000 0.826 232 P CB 0.787 32.059 31.700 -0.712 0.000 0.956 233 R N 4.036 124.369 120.500 -0.277 0.000 2.489 233 R HA -0.133 4.205 4.340 -0.004 0.000 0.287 233 R C 0.165 176.354 176.300 -0.185 0.000 0.902 233 R CA 0.554 56.551 56.100 -0.173 0.000 1.136 233 R CB -0.239 29.981 30.300 -0.133 0.000 0.872 233 R HN 0.341 nan 8.270 nan 0.000 0.421 234 N N 3.531 122.131 118.700 -0.167 0.000 2.817 234 N HA 0.129 4.867 4.740 -0.004 0.000 0.234 234 N C 0.160 175.595 175.510 -0.125 0.000 1.066 234 N CA -0.306 52.612 53.050 -0.220 0.000 0.926 234 N CB 0.772 39.036 38.487 -0.372 0.000 1.176 234 N HN 0.540 nan 8.380 nan 0.000 0.506 235 R N 1.061 121.511 120.500 -0.082 0.000 2.096 235 R HA -0.024 4.314 4.340 -0.004 0.000 0.235 235 R C 1.397 177.712 176.300 0.026 0.000 1.127 235 R CA 1.391 57.474 56.100 -0.028 0.000 0.968 235 R CB 0.115 30.395 30.300 -0.033 0.000 0.861 235 R HN 0.589 nan 8.270 nan 0.000 0.440 236 E N -0.039 120.192 120.200 0.052 0.000 2.065 236 E HA -0.286 4.061 4.350 -0.004 0.000 0.201 236 E C 1.815 178.637 176.600 0.371 0.000 1.016 236 E CA 1.609 58.139 56.400 0.217 0.000 0.818 236 E CB -0.079 29.869 29.700 0.414 0.000 0.749 236 E HN 0.412 nan 8.360 nan 0.000 0.453 237 E N 0.401 120.767 120.200 0.277 0.000 2.274 237 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 237 E C 1.584 178.357 176.600 0.288 0.000 0.996 237 E CA 0.452 57.072 56.400 0.366 0.000 0.840 237 E CB 0.188 30.020 29.700 0.221 0.000 0.772 237 E HN 0.281 nan 8.360 nan 0.000 0.491 238 E N 0.292 120.583 120.200 0.151 0.000 2.204 238 E HA -0.186 4.162 4.350 -0.004 0.000 0.194 238 E C 2.046 178.704 176.600 0.097 0.000 0.989 238 E CA 0.565 57.024 56.400 0.099 0.000 0.824 238 E CB 0.035 29.755 29.700 0.034 0.000 0.756 238 E HN 0.376 nan 8.360 nan 0.000 0.477 239 Q N 0.198 120.073 119.800 0.126 0.000 2.030 239 Q HA -0.235 4.103 4.340 -0.004 0.000 0.204 239 Q C 2.070 178.141 176.000 0.118 0.000 0.986 239 Q CA 1.928 57.782 55.803 0.085 0.000 0.843 239 Q CB -0.417 28.358 28.738 0.061 0.000 0.904 239 Q HN 0.404 nan 8.270 nan 0.000 0.420 240 Y N 1.270 121.644 120.300 0.124 0.000 2.128 240 Y HA -0.265 4.283 4.550 -0.004 0.000 0.284 240 Y C 1.892 177.839 175.900 0.078 0.000 1.154 240 Y CA 1.476 59.652 58.100 0.127 0.000 1.149 240 Y CB -0.255 38.331 38.460 0.211 0.000 0.976 240 Y HN 0.017 nan 8.280 nan 0.000 0.505 241 L N -0.558 120.593 121.223 -0.120 0.000 2.012 241 L HA -0.277 4.061 4.340 -0.004 0.000 0.210 241 L C 2.623 179.386 176.870 -0.177 0.000 1.073 241 L CA 1.704 56.416 54.840 -0.214 0.000 0.748 241 L CB -0.849 41.202 42.059 -0.013 0.000 0.891 241 L HN 0.221 nan 8.230 nan 0.000 0.431 242 S N 0.018 115.665 115.700 -0.088 0.000 2.374 242 S HA -0.227 4.241 4.470 -0.004 0.000 0.227 242 S C 1.939 176.480 174.600 -0.097 0.000 1.037 242 S CA 1.345 59.502 58.200 -0.073 0.000 1.024 242 S CB -0.366 62.809 63.200 -0.042 0.000 0.861 242 S HN 0.301 nan 8.310 nan 0.000 0.456 243 L N 1.107 122.258 121.223 -0.120 0.000 2.017 243 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 243 L C 2.297 179.080 176.870 -0.144 0.000 1.073 243 L CA 1.300 56.068 54.840 -0.120 0.000 0.745 243 L CB -0.473 41.520 42.059 -0.110 0.000 0.894 243 L HN 0.211 nan 8.230 nan 0.000 0.432 244 V N 0.002 119.774 119.914 -0.236 0.000 2.332 244 V HA -0.353 3.765 4.120 -0.004 0.000 0.248 244 V C 2.165 178.191 176.094 -0.115 0.000 1.055 244 V CA 2.193 64.376 62.300 -0.194 0.000 1.038 244 V CB -0.557 31.096 31.823 -0.284 0.000 0.651 244 V HN 0.552 nan 8.190 nan 0.000 0.450 245 D N -0.274 120.057 120.400 -0.115 0.000 2.104 245 D HA -0.197 4.441 4.640 -0.004 0.000 0.194 245 D C 2.413 178.680 176.300 -0.055 0.000 0.994 245 D CA 1.501 55.457 54.000 -0.072 0.000 0.830 245 D CB -0.140 40.620 40.800 -0.067 0.000 0.959 245 D HN 0.233 nan 8.370 nan 0.000 0.452 246 R N -0.311 120.154 120.500 -0.058 0.000 2.073 246 R HA -0.041 4.297 4.340 -0.004 0.000 0.234 246 R C 2.561 178.839 176.300 -0.037 0.000 1.134 246 R CA 1.078 57.152 56.100 -0.043 0.000 0.952 246 R CB -0.291 29.983 30.300 -0.044 0.000 0.850 246 R HN 0.318 nan 8.270 nan 0.000 0.433 247 I N 0.623 121.166 120.570 -0.045 0.000 2.194 247 I HA -0.340 3.828 4.170 -0.004 0.000 0.246 247 I C 2.198 178.300 176.117 -0.025 0.000 1.093 247 I CA 1.495 62.774 61.300 -0.034 0.000 1.355 247 I CB -0.298 37.678 38.000 -0.040 0.000 1.046 247 I HN 0.209 nan 8.210 nan 0.000 0.413 248 I N 0.139 120.693 120.570 -0.026 0.000 2.202 248 I HA -0.247 3.921 4.170 -0.004 0.000 0.242 248 I C 2.766 178.875 176.117 -0.013 0.000 1.091 248 I CA 1.366 62.657 61.300 -0.014 0.000 1.368 248 I CB -0.432 37.561 38.000 -0.011 0.000 1.058 248 I HN 0.117 nan 8.210 nan 0.000 0.410 249 R N 0.406 120.895 120.500 -0.018 0.000 2.073 249 R HA -0.102 4.236 4.340 -0.004 0.000 0.229 249 R C 1.877 178.169 176.300 -0.013 0.000 1.120 249 R CA 1.395 57.486 56.100 -0.015 0.000 0.967 249 R CB 0.043 30.332 30.300 -0.018 0.000 0.862 249 R HN 0.398 nan 8.270 nan 0.000 0.436 250 E N -1.081 119.110 120.200 -0.015 0.000 2.434 250 E HA 0.120 4.467 4.350 -0.004 0.000 0.207 250 E C 0.484 177.077 176.600 -0.011 0.000 0.929 250 E CA -0.128 56.265 56.400 -0.012 0.000 1.001 250 E CB 0.753 30.445 29.700 -0.012 0.000 1.016 250 E HN 0.250 nan 8.360 nan 0.000 0.502 251 G N 1.797 110.589 108.800 -0.014 0.000 2.707 251 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.231 251 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.231 251 G C 0.008 174.898 174.900 -0.016 0.000 1.246 251 G CA -0.247 44.846 45.100 -0.013 0.000 0.852 251 G HN 0.081 nan 8.290 nan 0.000 0.584 252 N N -0.630 118.060 118.700 -0.017 0.000 2.518 252 N HA 0.246 4.984 4.740 -0.004 0.000 0.283 252 N C -0.297 175.185 175.510 -0.048 0.000 1.119 252 N CA -0.409 52.626 53.050 -0.024 0.000 0.983 252 N CB 2.066 40.541 38.487 -0.021 0.000 1.139 252 N HN 0.155 nan 8.380 nan 0.000 0.465 253 V N 2.468 122.354 119.914 -0.047 0.000 2.383 253 V HA 0.287 4.405 4.120 -0.004 0.000 0.275 253 V C 0.314 176.346 176.094 -0.102 0.000 1.036 253 V CA -0.249 61.999 62.300 -0.087 0.000 0.889 253 V CB 0.563 32.364 31.823 -0.036 0.000 0.985 253 V HN 0.509 nan 8.190 nan 0.000 0.459 254 K N 3.266 123.542 120.400 -0.208 0.000 2.435 254 K HA 0.679 4.997 4.320 -0.004 0.000 0.251 254 K C -1.500 174.897 176.600 -0.338 0.000 0.954 254 K CA -1.042 55.145 56.287 -0.166 0.000 0.820 254 K CB 2.503 34.929 32.500 -0.124 0.000 1.292 254 K HN 0.719 nan 8.250 nan 0.000 0.436 255 H N 0.786 119.833 119.070 -0.040 0.000 2.658 255 H HA 0.103 4.657 4.556 -0.004 0.000 0.337 255 H C -0.602 174.711 175.328 -0.025 0.000 1.009 255 H CA -0.727 55.304 56.048 -0.028 0.000 1.231 255 H CB 1.264 31.018 29.762 -0.013 0.000 1.508 255 H HN 0.662 nan 8.280 nan 0.000 0.517 256 D N 1.185 121.620 120.400 0.058 0.000 2.348 256 D HA 0.047 4.685 4.640 -0.004 0.000 0.272 256 D C 1.239 177.573 176.300 0.056 0.000 1.237 256 D CA -0.510 53.513 54.000 0.038 0.000 1.042 256 D CB 0.819 41.628 40.800 0.016 0.000 1.117 256 D HN 0.244 nan 8.370 nan 0.000 0.548 257 R N -1.550 118.975 120.500 0.042 0.000 2.115 257 R HA 0.038 4.376 4.340 -0.004 0.000 0.230 257 R C 1.896 178.221 176.300 0.042 0.000 1.111 257 R CA 1.760 57.883 56.100 0.038 0.000 0.976 257 R CB -0.768 29.550 30.300 0.031 0.000 0.870 257 R HN 0.735 nan 8.270 nan 0.000 0.445 258 T N -3.200 111.385 114.554 0.052 0.000 3.169 258 T HA 0.243 4.591 4.350 -0.004 0.000 0.250 258 T C 1.181 175.917 174.700 0.059 0.000 1.111 258 T CA 0.303 62.435 62.100 0.053 0.000 1.010 258 T CB 0.301 69.205 68.868 0.060 0.000 0.984 258 T HN 0.341 nan 8.240 nan 0.000 0.537 259 G N 0.823 109.666 108.800 0.072 0.000 2.143 259 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.248 259 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.248 259 G C -0.021 174.969 174.900 0.149 0.000 0.991 259 G CA -0.099 45.057 45.100 0.093 0.000 0.689 259 G HN 0.693 nan 8.290 nan 0.000 0.522 260 V N 0.933 120.923 119.914 0.127 0.000 2.408 260 V HA 0.662 4.779 4.120 -0.004 0.000 0.267 260 V C 1.167 177.297 176.094 0.061 0.000 1.047 260 V CA 0.055 62.429 62.300 0.124 0.000 0.937 260 V CB 1.136 33.036 31.823 0.128 0.000 0.999 260 V HN 0.693 nan 8.190 nan 0.000 0.472 261 G N 3.475 112.281 108.800 0.009 0.000 2.412 261 G HA2 0.732 4.690 3.960 -0.004 0.000 0.318 261 G HA3 0.732 4.690 3.960 -0.004 0.000 0.318 261 G C -0.214 174.506 174.900 -0.300 0.000 1.146 261 G CA -0.166 44.720 45.100 -0.356 0.000 0.882 261 G HN 0.812 nan 8.290 nan 0.000 0.501 262 T N -1.423 112.897 114.554 -0.390 0.000 2.883 262 T HA 0.631 4.979 4.350 -0.004 0.000 0.301 262 T C -0.783 173.780 174.700 -0.229 0.000 1.158 262 T CA -0.909 60.979 62.100 -0.353 0.000 1.007 262 T CB 1.724 70.274 68.868 -0.529 0.000 1.186 262 T HN 0.319 nan 8.240 nan 0.000 0.499 263 L N 2.924 124.062 121.223 -0.142 0.000 2.298 263 L HA 0.690 5.028 4.340 -0.004 0.000 0.284 263 L C 0.181 177.029 176.870 -0.038 0.000 1.013 263 L CA -0.610 54.185 54.840 -0.076 0.000 0.824 263 L CB 1.347 43.381 42.059 -0.042 0.000 1.221 263 L HN 1.119 nan 8.230 nan 0.000 0.418 264 S N 3.437 119.124 115.700 -0.023 0.000 2.685 264 S HA 0.907 5.375 4.470 -0.004 0.000 0.282 264 S C -0.764 173.852 174.600 0.025 0.000 1.159 264 S CA -0.740 57.472 58.200 0.021 0.000 0.833 264 S CB 2.751 65.988 63.200 0.061 0.000 1.151 264 S HN 0.474 nan 8.310 nan 0.000 0.485 265 I N -2.380 118.220 120.570 0.050 0.000 3.006 265 I HA 0.841 5.009 4.170 -0.004 0.000 0.306 265 I C -1.649 174.554 176.117 0.143 0.000 1.250 265 I CA -1.029 60.313 61.300 0.069 0.000 0.996 265 I CB 1.639 39.652 38.000 0.022 0.000 1.261 265 I HN 0.685 nan 8.210 nan 0.000 0.442 266 F N 3.085 123.018 119.950 -0.027 0.000 2.458 266 F HA 0.816 5.341 4.527 -0.004 0.000 0.336 266 F C 0.573 176.356 175.800 -0.029 0.000 1.114 266 F CA 0.085 58.071 58.000 -0.024 0.000 0.987 266 F CB 1.480 40.472 39.000 -0.013 0.000 1.130 266 F HN 1.117 nan 8.300 nan 0.000 0.458 267 G N 3.937 112.336 108.800 -0.668 0.000 3.391 267 G HA2 0.453 4.411 3.960 -0.004 0.000 0.675 267 G HA3 0.453 4.411 3.960 -0.004 0.000 0.675 267 G C -1.067 173.680 174.900 -0.255 0.000 0.899 267 G CA -0.199 44.585 45.100 -0.526 0.000 0.755 267 G HN 1.723 nan 8.290 nan 0.000 0.475 268 A N 2.414 125.090 122.820 -0.240 0.000 2.586 268 A HA 0.986 5.304 4.320 -0.004 0.000 0.290 268 A C -0.501 176.973 177.584 -0.183 0.000 1.086 268 A CA 0.349 52.281 52.037 -0.176 0.000 0.665 268 A CB 1.845 20.748 19.000 -0.161 0.000 1.279 268 A HN 1.696 nan 8.150 nan 0.000 0.423 269 Q N -0.021 119.689 119.800 -0.152 0.000 2.353 269 Q HA 0.723 5.061 4.340 -0.004 0.000 0.275 269 Q C -1.852 174.059 176.000 -0.148 0.000 1.029 269 Q CA -0.479 55.236 55.803 -0.146 0.000 0.848 269 Q CB 1.881 30.548 28.738 -0.118 0.000 1.390 269 Q HN 0.830 nan 8.270 nan 0.000 0.401 270 M N 2.011 121.509 119.600 -0.171 0.000 2.593 270 M HA 0.635 5.113 4.480 -0.004 0.000 0.290 270 M C -1.080 174.939 176.300 -0.468 0.000 1.244 270 M CA -0.812 54.304 55.300 -0.306 0.000 0.857 270 M CB 2.826 35.250 32.600 -0.293 0.000 1.738 270 M HN 0.467 nan 8.290 nan 0.000 0.461 271 R N 0.849 120.952 120.500 -0.661 0.000 2.686 271 R HA 0.794 5.132 4.340 -0.004 0.000 0.286 271 R C -1.870 173.958 176.300 -0.788 0.000 0.969 271 R CA -0.540 55.237 56.100 -0.538 0.000 0.898 271 R CB 2.168 32.322 30.300 -0.244 0.000 1.183 271 R HN 0.446 nan 8.270 nan 0.000 0.456 272 F N -0.141 119.840 119.950 0.053 0.000 2.561 272 F HA 0.302 4.826 4.527 -0.004 0.000 0.313 272 F C 0.347 176.172 175.800 0.043 0.000 1.126 272 F CA -0.818 57.218 58.000 0.060 0.000 0.918 272 F CB 2.273 41.285 39.000 0.019 0.000 1.199 272 F HN 0.309 nan 8.300 nan 0.000 0.444 273 S N 3.069 118.905 115.700 0.226 0.000 2.513 273 S HA 0.535 5.002 4.470 -0.004 0.000 0.276 273 S C 0.286 174.954 174.600 0.114 0.000 1.254 273 S CA -0.451 57.830 58.200 0.136 0.000 1.053 273 S CB 0.410 63.672 63.200 0.103 0.000 0.958 273 S HN 0.694 nan 8.310 nan 0.000 0.491 274 L N 4.297 125.573 121.223 0.089 0.000 2.857 274 L HA 0.330 4.668 4.340 -0.004 0.000 0.249 274 L C 0.856 177.762 176.870 0.061 0.000 1.172 274 L CA -0.220 54.655 54.840 0.059 0.000 0.980 274 L CB -0.029 42.074 42.059 0.073 0.000 1.299 274 L HN 0.496 nan 8.230 nan 0.000 0.535 275 R N 1.735 122.276 120.500 0.068 0.000 2.491 275 R HA 0.115 4.453 4.340 -0.004 0.000 0.283 275 R C 0.094 176.451 176.300 0.095 0.000 1.072 275 R CA -0.169 55.974 56.100 0.072 0.000 1.048 275 R CB 0.169 30.504 30.300 0.058 0.000 0.983 275 R HN 0.207 nan 8.270 nan 0.000 0.450 276 N N 2.491 121.255 118.700 0.107 0.000 2.783 276 N HA -0.209 4.528 4.740 -0.004 0.000 0.247 276 N C -0.776 174.864 175.510 0.218 0.000 1.089 276 N CA 1.150 54.289 53.050 0.148 0.000 0.690 276 N CB -1.246 37.341 38.487 0.166 0.000 0.991 276 N HN 0.881 nan 8.380 nan 0.000 0.552 277 N N -2.071 116.729 118.700 0.166 0.000 2.936 277 N HA -0.243 4.495 4.740 -0.004 0.000 0.236 277 N C 0.215 175.801 175.510 0.127 0.000 0.930 277 N CA 1.477 54.634 53.050 0.179 0.000 0.966 277 N CB -0.740 37.891 38.487 0.240 0.000 1.090 277 N HN 0.610 nan 8.380 nan 0.000 0.592 278 R N 0.671 121.189 120.500 0.030 0.000 2.643 278 R HA 0.458 4.796 4.340 -0.004 0.000 0.270 278 R C -0.704 175.459 176.300 -0.229 0.000 1.061 278 R CA 0.014 55.949 56.100 -0.275 0.000 1.107 278 R CB 0.355 30.524 30.300 -0.219 0.000 0.999 278 R HN 0.232 nan 8.270 nan 0.000 0.460 279 L N 6.278 127.282 121.223 -0.365 0.000 2.409 279 L HA 0.449 4.786 4.340 -0.004 0.000 0.272 279 L C -2.248 174.219 176.870 -0.672 0.000 0.980 279 L CA -1.858 52.733 54.840 -0.414 0.000 0.826 279 L CB 2.538 44.321 42.059 -0.460 0.000 1.268 279 L HN 0.594 nan 8.230 nan 0.000 0.407 280 P HA 0.121 nan 4.420 nan 0.000 0.220 280 P C -0.763 175.836 177.300 -1.168 0.000 1.806 280 P CA 0.019 62.147 63.100 -1.619 0.000 0.976 280 P CB -0.241 30.698 31.700 -1.268 0.000 1.952 281 L N 2.693 123.419 121.223 -0.829 0.000 2.312 281 L HA 0.226 4.564 4.340 -0.004 0.000 0.287 281 L C 1.173 177.998 176.870 -0.075 0.000 1.091 281 L CA -0.835 53.745 54.840 -0.433 0.000 0.846 281 L CB 0.290 41.974 42.059 -0.625 0.000 1.219 281 L HN 0.070 nan 8.230 nan 0.000 0.439 282 L N 2.765 123.971 121.223 -0.029 0.000 2.613 282 L HA -0.131 4.207 4.340 -0.004 0.000 0.304 282 L C 1.636 178.739 176.870 0.389 0.000 1.266 282 L CA 0.520 55.513 54.840 0.254 0.000 0.868 282 L CB 0.144 42.225 42.059 0.036 0.000 1.111 282 L HN 0.733 nan 8.230 nan 0.000 0.515 283 T N -4.250 110.536 114.554 0.386 0.000 3.039 283 T HA -0.075 4.273 4.350 -0.004 0.000 0.250 283 T C 1.537 176.405 174.700 0.281 0.000 1.052 283 T CA 0.522 62.782 62.100 0.268 0.000 1.125 283 T CB -0.272 68.713 68.868 0.194 0.000 0.908 283 T HN 0.763 nan 8.240 nan 0.000 0.473 284 T N -0.428 114.306 114.554 0.300 0.000 3.139 284 T HA 0.103 4.450 4.350 -0.004 0.000 0.267 284 T C 0.436 175.255 174.700 0.199 0.000 1.164 284 T CA 0.427 62.686 62.100 0.264 0.000 1.075 284 T CB -0.491 68.470 68.868 0.155 0.000 0.904 284 T HN 0.596 nan 8.240 nan 0.000 0.540 285 K N 0.558 121.074 120.400 0.193 0.000 2.579 285 K HA 0.232 4.550 4.320 -0.004 0.000 0.283 285 K C -0.686 176.015 176.600 0.167 0.000 1.069 285 K CA -0.555 55.821 56.287 0.149 0.000 0.977 285 K CB 1.154 33.733 32.500 0.132 0.000 1.334 285 K HN 0.144 nan 8.250 nan 0.000 0.462 286 R N 2.911 123.498 120.500 0.145 0.000 2.538 286 R HA 0.036 4.374 4.340 -0.004 0.000 0.273 286 R C -0.778 175.694 176.300 0.285 0.000 0.967 286 R CA 0.274 56.521 56.100 0.244 0.000 1.101 286 R CB 0.391 30.797 30.300 0.176 0.000 0.908 286 R HN 0.336 nan 8.270 nan 0.000 0.411 287 V N 6.073 126.209 119.914 0.371 0.000 2.713 287 V HA 0.163 4.280 4.120 -0.004 0.000 0.307 287 V C 0.179 176.498 176.094 0.375 0.000 1.052 287 V CA -0.513 61.960 62.300 0.289 0.000 0.967 287 V CB 1.572 33.489 31.823 0.156 0.000 1.019 287 V HN 0.734 nan 8.190 nan 0.000 0.459 288 F N 4.164 124.239 119.950 0.208 0.000 2.662 288 F HA 0.044 4.569 4.527 -0.004 0.000 0.365 288 F C 1.230 177.078 175.800 0.080 0.000 1.222 288 F CA -0.212 57.900 58.000 0.187 0.000 1.315 288 F CB -0.143 39.005 39.000 0.248 0.000 1.711 288 F HN 0.818 nan 8.300 nan 0.000 0.651 289 W N 4.314 125.599 121.300 -0.026 0.000 2.318 289 W HA -0.274 4.384 4.660 -0.003 0.000 0.313 289 W C 1.984 178.280 176.519 -0.372 0.000 1.221 289 W CA 1.843 59.032 57.345 -0.261 0.000 1.266 289 W CB -0.378 28.931 29.460 -0.252 0.000 1.150 289 W HN 0.464 nan 8.180 nan 0.000 0.496 290 R N 0.512 120.751 120.500 -0.434 0.000 2.120 290 R HA -0.114 4.224 4.340 -0.004 0.000 0.234 290 R C 2.485 178.232 176.300 -0.922 0.000 1.123 290 R CA 2.020 57.779 56.100 -0.569 0.000 0.975 290 R CB -0.947 29.215 30.300 -0.231 0.000 0.866 290 R HN 0.215 nan 8.270 nan 0.000 0.446 291 G N -0.130 107.730 108.800 -1.566 0.000 2.394 291 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.215 291 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.215 291 G C 1.365 175.899 174.900 -0.610 0.000 1.165 291 G CA 0.686 44.952 45.100 -1.391 0.000 0.784 291 G HN 0.197 nan 8.290 nan 0.000 0.535 292 V N 0.386 119.797 119.914 -0.838 0.000 2.261 292 V HA -0.233 3.885 4.120 -0.004 0.000 0.246 292 V C 2.951 178.514 176.094 -0.884 0.000 1.047 292 V CA 1.752 63.380 62.300 -1.120 0.000 1.015 292 V CB -0.958 30.048 31.823 -1.361 0.000 0.642 292 V HN 0.547 nan 8.190 nan 0.000 0.446 293 C N 0.440 119.054 119.300 -1.143 0.000 2.386 293 C HA -0.204 4.254 4.460 -0.004 0.000 0.279 293 C C 2.912 177.622 174.990 -0.467 0.000 1.208 293 C CA 1.670 60.166 59.018 -0.869 0.000 1.747 293 C CB -1.138 26.040 27.740 -0.937 0.000 2.046 293 C HN 0.633 nan 8.230 nan 0.000 0.453 294 E N 0.083 120.029 120.200 -0.424 0.000 2.130 294 E HA -0.263 4.084 4.350 -0.004 0.000 0.196 294 E C 2.026 178.478 176.600 -0.246 0.000 0.998 294 E CA 1.710 57.944 56.400 -0.276 0.000 0.806 294 E CB -0.673 28.849 29.700 -0.296 0.000 0.738 294 E HN 0.809 nan 8.360 nan 0.000 0.459 295 E N 0.386 120.389 120.200 -0.329 0.000 2.107 295 E HA -0.116 4.232 4.350 -0.004 0.000 0.191 295 E C 2.145 178.425 176.600 -0.534 0.000 0.982 295 E CA 0.171 56.329 56.400 -0.404 0.000 0.809 295 E CB 0.065 29.582 29.700 -0.304 0.000 0.756 295 E HN 0.101 nan 8.360 nan 0.000 0.459 296 L N 1.194 122.224 121.223 -0.321 0.000 2.027 296 L HA -0.143 4.195 4.340 -0.004 0.000 0.206 296 L C 2.132 179.012 176.870 0.016 0.000 1.074 296 L CA 1.509 56.287 54.840 -0.104 0.000 0.745 296 L CB -0.824 41.156 42.059 -0.131 0.000 0.898 296 L HN 0.296 nan 8.230 nan 0.000 0.433 297 L N -1.725 119.487 121.223 -0.018 0.000 2.093 297 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 297 L C 2.440 179.376 176.870 0.110 0.000 1.085 297 L CA 1.318 56.202 54.840 0.072 0.000 0.755 297 L CB -0.662 41.438 42.059 0.068 0.000 0.904 297 L HN 0.404 nan 8.230 nan 0.000 0.435 298 W N 0.643 121.840 121.300 -0.171 0.000 2.338 298 W HA -0.247 4.411 4.660 -0.004 0.000 0.304 298 W C 2.199 178.681 176.519 -0.062 0.000 1.212 298 W CA 1.464 58.708 57.345 -0.168 0.000 1.264 298 W CB -0.291 28.978 29.460 -0.319 0.000 1.142 298 W HN 0.002 nan 8.180 nan 0.000 0.512 299 F N 0.183 120.129 119.950 -0.007 0.000 2.084 299 F HA -0.167 4.358 4.527 -0.004 0.000 0.296 299 F C 2.400 178.117 175.800 -0.138 0.000 1.111 299 F CA 1.391 59.216 58.000 -0.292 0.000 1.224 299 F CB -1.578 37.155 39.000 -0.445 0.000 0.991 299 F HN -0.187 nan 8.300 nan 0.000 0.471 300 L N -0.454 120.938 121.223 0.281 0.000 2.043 300 L HA -0.247 4.090 4.340 -0.004 0.000 0.212 300 L C 2.568 179.516 176.870 0.131 0.000 1.075 300 L CA 1.381 56.375 54.840 0.257 0.000 0.752 300 L CB -0.566 41.622 42.059 0.215 0.000 0.891 300 L HN 0.079 nan 8.230 nan 0.000 0.432 301 R N -0.163 120.383 120.500 0.077 0.000 2.237 301 R HA -0.062 4.276 4.340 -0.004 0.000 0.219 301 R C 1.140 177.442 176.300 0.004 0.000 1.080 301 R CA 0.689 56.815 56.100 0.042 0.000 0.995 301 R CB -0.149 30.172 30.300 0.034 0.000 0.875 301 R HN 0.534 nan 8.270 nan 0.000 0.462 302 G N 1.451 110.222 108.800 -0.049 0.000 2.171 302 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.238 302 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.238 302 G C -0.384 174.451 174.900 -0.109 0.000 1.039 302 G CA -0.131 44.940 45.100 -0.047 0.000 0.759 302 G HN 0.248 nan 8.290 nan 0.000 0.501 303 E N -0.287 119.635 120.200 -0.463 0.000 2.371 303 E HA 0.521 4.869 4.350 -0.004 0.000 0.257 303 E C 1.328 177.465 176.600 -0.772 0.000 1.134 303 E CA 0.513 56.532 56.400 -0.636 0.000 0.919 303 E CB 1.038 30.061 29.700 -1.130 0.000 1.025 303 E HN 0.671 nan 8.360 nan 0.000 0.438 304 T N -2.917 111.457 114.554 -0.300 0.000 3.186 304 T HA 0.035 4.383 4.350 -0.004 0.000 0.292 304 T C -0.241 174.570 174.700 0.184 0.000 0.915 304 T CA -0.352 61.658 62.100 -0.150 0.000 0.902 304 T CB -0.173 68.609 68.868 -0.143 0.000 1.192 304 T HN 0.322 nan 8.240 nan 0.000 0.563 305 Y N 2.774 123.152 120.300 0.130 0.000 2.595 305 Y HA 0.754 5.302 4.550 -0.004 0.000 0.336 305 Y C 1.275 177.290 175.900 0.191 0.000 0.996 305 Y CA -2.142 55.940 58.100 -0.029 0.000 1.260 305 Y CB 0.687 38.887 38.460 -0.433 0.000 1.108 305 Y HN 0.228 nan 8.280 nan 0.000 0.509 306 A N 4.770 127.605 122.820 0.023 0.000 2.076 306 A HA -0.171 4.146 4.320 -0.004 0.000 0.220 306 A C 2.286 179.575 177.584 -0.491 0.000 1.160 306 A CA 1.574 53.390 52.037 -0.368 0.000 0.653 306 A CB -0.341 18.496 19.000 -0.272 0.000 0.801 306 A HN 0.781 nan 8.150 nan 0.000 0.455 307 K N 0.160 120.107 120.400 -0.756 0.000 2.097 307 K HA -0.146 4.172 4.320 -0.004 0.000 0.206 307 K C 1.812 178.103 176.600 -0.514 0.000 1.049 307 K CA 1.605 57.447 56.287 -0.741 0.000 0.933 307 K CB -0.157 31.627 32.500 -1.194 0.000 0.717 307 K HN 0.451 nan 8.250 nan 0.000 0.442 308 K N 0.240 120.379 120.400 -0.434 0.000 2.286 308 K HA -0.151 4.167 4.320 -0.004 0.000 0.203 308 K C 1.820 178.264 176.600 -0.260 0.000 1.045 308 K CA 1.037 57.221 56.287 -0.172 0.000 0.935 308 K CB 0.018 32.584 32.500 0.110 0.000 0.737 308 K HN 0.229 nan 8.250 nan 0.000 0.460 309 L N -0.700 120.249 121.223 -0.456 0.000 2.200 309 L HA -0.052 4.285 4.340 -0.004 0.000 0.200 309 L C 2.299 178.923 176.870 -0.410 0.000 1.072 309 L CA 0.381 54.915 54.840 -0.510 0.000 0.787 309 L CB -0.277 41.320 42.059 -0.769 0.000 0.957 309 L HN 0.023 nan 8.230 nan 0.000 0.459 310 S N 0.365 115.824 115.700 -0.402 0.000 2.377 310 S HA -0.243 4.224 4.470 -0.004 0.000 0.224 310 S C 1.383 175.796 174.600 -0.312 0.000 1.042 310 S CA 1.895 59.850 58.200 -0.409 0.000 1.086 310 S CB -0.430 62.642 63.200 -0.213 0.000 0.995 310 S HN 0.437 nan 8.310 nan 0.000 0.428 311 D N 0.766 121.045 120.400 -0.201 0.000 2.393 311 D HA -0.082 4.556 4.640 -0.004 0.000 0.220 311 D C 1.166 177.402 176.300 -0.107 0.000 0.974 311 D CA 0.961 54.892 54.000 -0.115 0.000 0.931 311 D CB -0.133 40.610 40.800 -0.094 0.000 0.889 311 D HN 0.421 nan 8.370 nan 0.000 0.512 312 K N -0.964 119.337 120.400 -0.165 0.000 2.399 312 K HA 0.257 4.575 4.320 -0.004 0.000 0.204 312 K C 0.915 177.447 176.600 -0.113 0.000 1.023 312 K CA 0.217 56.429 56.287 -0.126 0.000 1.127 312 K CB 1.200 33.614 32.500 -0.144 0.000 0.856 312 K HN 0.071 nan 8.250 nan 0.000 0.514 313 G N 0.933 109.638 108.800 -0.158 0.000 2.141 313 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.242 313 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.242 313 G C -0.112 174.729 174.900 -0.099 0.000 0.982 313 G CA -0.080 44.986 45.100 -0.058 0.000 0.662 313 G HN 0.112 nan 8.290 nan 0.000 0.527 314 V N 2.047 121.760 119.914 -0.334 0.000 2.313 314 V HA 0.456 4.573 4.120 -0.004 0.000 0.278 314 V C 0.556 176.396 176.094 -0.422 0.000 1.017 314 V CA -0.809 61.371 62.300 -0.200 0.000 0.823 314 V CB 1.195 32.890 31.823 -0.213 0.000 1.010 314 V HN 0.368 nan 8.190 nan 0.000 0.443 315 H N 5.102 124.175 119.070 0.004 0.000 2.505 315 H HA 0.217 4.771 4.556 -0.004 0.000 0.286 315 H C 1.781 177.071 175.328 -0.063 0.000 1.072 315 H CA 0.117 56.143 56.048 -0.037 0.000 1.141 315 H CB 0.653 30.390 29.762 -0.041 0.000 1.550 315 H HN 0.789 nan 8.280 nan 0.000 0.547 316 I N -3.377 117.169 120.570 -0.040 0.000 3.164 316 I HA -0.104 4.064 4.170 -0.004 0.000 0.278 316 I C 0.942 176.883 176.117 -0.293 0.000 1.320 316 I CA 1.136 62.314 61.300 -0.203 0.000 1.422 316 I CB -0.231 37.563 38.000 -0.344 0.000 1.066 316 I HN 0.052 nan 8.210 nan 0.000 0.503 317 W N 0.782 122.003 121.300 -0.132 0.000 2.725 317 W HA 0.184 4.842 4.660 -0.003 0.000 0.336 317 W C 1.579 178.046 176.519 -0.087 0.000 1.012 317 W CA -0.447 56.831 57.345 -0.112 0.000 1.566 317 W CB 0.402 29.768 29.460 -0.157 0.000 1.068 317 W HN 0.018 nan 8.180 nan 0.000 0.546 318 D N 0.988 121.469 120.400 0.133 0.000 2.126 318 D HA -0.238 4.400 4.640 -0.004 0.000 0.190 318 D C 1.441 177.774 176.300 0.055 0.000 1.001 318 D CA 1.996 56.054 54.000 0.096 0.000 0.841 318 D CB -0.558 40.295 40.800 0.089 0.000 0.949 318 D HN 0.065 nan 8.370 nan 0.000 0.446 319 D N 0.239 120.630 120.400 -0.014 0.000 2.106 319 D HA -0.128 4.510 4.640 -0.004 0.000 0.191 319 D C 1.355 177.531 176.300 -0.206 0.000 0.997 319 D CA 0.877 54.829 54.000 -0.080 0.000 0.834 319 D CB -0.664 40.057 40.800 -0.132 0.000 0.956 319 D HN 0.334 nan 8.370 nan 0.000 0.448 320 N N -0.629 117.918 118.700 -0.255 0.000 2.521 320 N HA 0.057 4.795 4.740 -0.004 0.000 0.188 320 N C 1.201 176.747 175.510 0.059 0.000 1.146 320 N CA 0.245 53.030 53.050 -0.441 0.000 0.893 320 N CB 0.374 38.805 38.487 -0.092 0.000 0.975 320 N HN 0.101 nan 8.380 nan 0.000 0.451 321 G N -0.103 108.788 108.800 0.152 0.000 3.441 321 G HA2 0.009 3.967 3.960 -0.004 0.000 0.263 321 G HA3 0.009 3.967 3.960 -0.004 0.000 0.263 321 G C 0.264 175.289 174.900 0.208 0.000 1.014 321 G CA -0.306 44.924 45.100 0.216 0.000 0.833 321 G HN 0.214 nan 8.290 nan 0.000 0.514 322 S N -0.205 115.614 115.700 0.199 0.000 2.593 322 S HA 0.307 4.775 4.470 -0.004 0.000 0.269 322 S C 1.419 176.149 174.600 0.216 0.000 1.334 322 S CA -0.318 57.994 58.200 0.187 0.000 1.015 322 S CB 2.134 65.434 63.200 0.166 0.000 0.912 322 S HN 0.148 nan 8.310 nan 0.000 0.541 323 R N 1.596 122.194 120.500 0.164 0.000 2.073 323 R HA -0.042 4.296 4.340 -0.004 0.000 0.234 323 R C 2.373 178.754 176.300 0.135 0.000 1.134 323 R CA 2.073 58.260 56.100 0.144 0.000 0.952 323 R CB -1.450 28.915 30.300 0.108 0.000 0.850 323 R HN 0.853 nan 8.270 nan 0.000 0.433 324 A N -0.261 122.639 122.820 0.133 0.000 1.865 324 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 324 A C 2.227 179.887 177.584 0.127 0.000 1.191 324 A CA 1.590 53.694 52.037 0.112 0.000 0.623 324 A CB -1.008 18.058 19.000 0.110 0.000 0.826 324 A HN 0.484 nan 8.150 nan 0.000 0.444 325 F N -0.101 119.887 119.950 0.064 0.000 2.075 325 F HA -0.148 4.377 4.527 -0.004 0.000 0.297 325 F C 1.951 177.791 175.800 0.067 0.000 1.113 325 F CA 1.713 59.754 58.000 0.069 0.000 1.218 325 F CB -0.366 38.689 39.000 0.092 0.000 0.984 325 F HN 0.163 nan 8.300 nan 0.000 0.472 326 L N 0.919 122.320 121.223 0.296 0.000 1.978 326 L HA -0.319 4.019 4.340 -0.004 0.000 0.218 326 L C 2.211 179.085 176.870 0.005 0.000 1.075 326 L CA 2.172 57.121 54.840 0.183 0.000 0.767 326 L CB -1.259 40.945 42.059 0.242 0.000 0.890 326 L HN 0.194 nan 8.230 nan 0.000 0.434 327 D N -1.145 119.270 120.400 0.025 0.000 2.182 327 D HA -0.141 4.497 4.640 -0.004 0.000 0.201 327 D C 2.146 178.400 176.300 -0.077 0.000 0.986 327 D CA 1.553 55.543 54.000 -0.017 0.000 0.847 327 D CB -0.049 40.760 40.800 0.015 0.000 0.942 327 D HN 0.519 nan 8.370 nan 0.000 0.467 328 S N -0.083 115.540 115.700 -0.128 0.000 2.527 328 S HA -0.008 4.460 4.470 -0.004 0.000 0.222 328 S C 1.779 176.226 174.600 -0.256 0.000 0.985 328 S CA 0.133 58.225 58.200 -0.182 0.000 0.921 328 S CB 0.297 63.374 63.200 -0.205 0.000 0.772 328 S HN -0.024 nan 8.310 nan 0.000 0.529 329 R N 1.003 121.325 120.500 -0.296 0.000 2.290 329 R HA 0.362 4.700 4.340 -0.004 0.000 0.197 329 R C 1.536 177.726 176.300 -0.185 0.000 0.913 329 R CA 0.898 56.833 56.100 -0.276 0.000 1.040 329 R CB -0.305 29.823 30.300 -0.288 0.000 0.992 329 R HN 0.522 nan 8.270 nan 0.000 0.500 330 G N -0.416 108.287 108.800 -0.161 0.000 2.278 330 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.210 330 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.210 330 G C 0.106 174.901 174.900 -0.174 0.000 1.000 330 G CA 0.057 45.072 45.100 -0.143 0.000 0.635 330 G HN 0.188 nan 8.290 nan 0.000 0.495 331 L N 3.317 124.395 121.223 -0.242 0.000 2.697 331 L HA 0.215 4.553 4.340 -0.004 0.000 0.239 331 L C 2.349 179.146 176.870 -0.121 0.000 1.430 331 L CA 0.654 55.264 54.840 -0.383 0.000 1.193 331 L CB -0.562 41.114 42.059 -0.638 0.000 1.516 331 L HN 0.444 nan 8.230 nan 0.000 0.439 332 T N -4.152 110.362 114.554 -0.066 0.000 2.962 332 T HA -0.099 4.249 4.350 -0.004 0.000 0.270 332 T C 1.381 176.125 174.700 0.074 0.000 1.088 332 T CA 0.690 62.796 62.100 0.011 0.000 1.127 332 T CB 0.036 68.902 68.868 -0.003 0.000 0.883 332 T HN 0.382 nan 8.240 nan 0.000 0.493 333 E N 0.032 120.289 120.200 0.096 0.000 2.478 333 E HA 0.111 4.459 4.350 -0.004 0.000 0.194 333 E C -0.384 176.473 176.600 0.430 0.000 1.045 333 E CA 0.031 56.559 56.400 0.214 0.000 0.868 333 E CB -0.066 29.750 29.700 0.193 0.000 0.885 333 E HN 0.553 nan 8.360 nan 0.000 0.505 334 Y N 1.868 122.255 120.300 0.146 0.000 2.319 334 Y HA 0.124 4.672 4.550 -0.004 0.000 0.328 334 Y C 0.995 176.981 175.900 0.144 0.000 1.133 334 Y CA -1.419 56.791 58.100 0.184 0.000 1.265 334 Y CB 0.332 38.893 38.460 0.169 0.000 1.218 334 Y HN -0.064 nan 8.280 nan 0.000 0.508 335 E N 2.799 123.131 120.200 0.219 0.000 2.338 335 E HA 0.054 4.402 4.350 -0.004 0.000 0.272 335 E C -0.395 176.335 176.600 0.216 0.000 1.029 335 E CA -0.492 55.996 56.400 0.146 0.000 0.872 335 E CB 0.583 30.308 29.700 0.043 0.000 1.015 335 E HN 0.683 nan 8.360 nan 0.000 0.417 336 E N 3.456 123.779 120.200 0.205 0.000 2.604 336 E HA -0.190 4.158 4.350 -0.004 0.000 0.267 336 E C 0.305 177.074 176.600 0.281 0.000 0.970 336 E CA 0.590 57.122 56.400 0.219 0.000 0.956 336 E CB 0.281 30.081 29.700 0.167 0.000 0.939 336 E HN 0.641 nan 8.360 nan 0.000 0.465 337 M N 0.526 120.271 119.600 0.242 0.000 2.941 337 M HA -0.243 4.235 4.480 -0.004 0.000 0.191 337 M C -0.054 176.419 176.300 0.289 0.000 0.625 337 M CA 0.982 56.407 55.300 0.207 0.000 0.732 337 M CB -1.920 30.725 32.600 0.076 0.000 2.629 337 M HN 0.604 nan 8.290 nan 0.000 0.283 338 D N 2.506 123.095 120.400 0.315 0.000 2.367 338 D HA 0.339 4.977 4.640 -0.004 0.000 0.255 338 D C 1.099 177.490 176.300 0.151 0.000 1.300 338 D CA 0.107 54.217 54.000 0.183 0.000 0.959 338 D CB 0.131 40.975 40.800 0.074 0.000 1.064 338 D HN 0.493 nan 8.370 nan 0.000 0.509 339 L N 2.988 124.264 121.223 0.088 0.000 2.551 339 L HA 0.142 4.480 4.340 -0.004 0.000 0.228 339 L C 1.637 178.503 176.870 -0.008 0.000 1.153 339 L CA 0.350 55.220 54.840 0.049 0.000 0.851 339 L CB -0.919 41.045 42.059 -0.157 0.000 0.959 339 L HN 0.628 nan 8.230 nan 0.000 0.451 340 G N 0.795 109.465 108.800 -0.216 0.000 2.615 340 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.218 340 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.218 340 G C -2.424 171.697 174.900 -1.299 0.000 1.339 340 G CA -0.298 44.417 45.100 -0.641 0.000 0.884 340 G HN 0.066 nan 8.290 nan 0.000 0.559 341 P HA 0.310 nan 4.420 nan 0.000 0.237 341 P C 0.886 177.938 177.300 -0.412 0.000 1.723 341 P CA 0.610 63.039 63.100 -1.119 0.000 0.882 341 P CB -0.480 30.712 31.700 -0.847 0.000 1.810 342 V N -3.103 116.591 119.914 -0.367 0.000 3.385 342 V HA 0.113 4.231 4.120 -0.004 0.000 0.301 342 V C 1.376 177.356 176.094 -0.190 0.000 1.082 342 V CA -0.407 61.742 62.300 -0.251 0.000 1.085 342 V CB -0.682 31.029 31.823 -0.185 0.000 1.152 342 V HN 0.116 nan 8.190 nan 0.000 0.465 343 Y N 2.153 122.282 120.300 -0.285 0.000 1.453 343 Y HA -0.418 4.129 4.550 -0.004 0.000 0.106 343 Y C 2.539 177.878 175.900 -0.937 0.000 0.689 343 Y CA 3.199 60.885 58.100 -0.689 0.000 0.521 343 Y CB -2.078 35.717 38.460 -1.109 0.000 0.533 343 Y HN 0.869 nan 8.280 nan 0.000 0.775 344 G N -1.323 107.039 108.800 -0.730 0.000 2.574 344 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.220 344 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.220 344 G C 1.527 176.365 174.900 -0.104 0.000 1.173 344 G CA 1.317 46.128 45.100 -0.480 0.000 0.772 344 G HN 0.517 nan 8.290 nan 0.000 0.585 345 F N 0.966 120.805 119.950 -0.186 0.000 2.192 345 F HA -0.113 4.412 4.527 -0.004 0.000 0.301 345 F C 2.829 178.660 175.800 0.052 0.000 1.079 345 F CA 1.855 59.839 58.000 -0.027 0.000 1.303 345 F CB 0.192 39.095 39.000 -0.162 0.000 1.024 345 F HN 0.110 nan 8.300 nan 0.000 0.494 346 Q N -1.253 118.659 119.800 0.187 0.000 2.331 346 Q HA -0.117 4.221 4.340 -0.004 0.000 0.203 346 Q C 1.903 178.198 176.000 0.492 0.000 0.944 346 Q CA 0.827 56.813 55.803 0.305 0.000 0.892 346 Q CB -0.575 28.383 28.738 0.366 0.000 0.983 346 Q HN 0.516 nan 8.270 nan 0.000 0.482 347 W N 1.043 122.425 121.300 0.138 0.000 2.418 347 W HA -0.009 4.649 4.660 -0.004 0.000 0.292 347 W C 1.709 178.194 176.519 -0.056 0.000 1.213 347 W CA 0.494 57.906 57.345 0.111 0.000 1.283 347 W CB -0.066 29.450 29.460 0.093 0.000 1.119 347 W HN 0.099 nan 8.180 nan 0.000 0.542 348 R N -1.120 119.379 120.500 -0.003 0.000 2.335 348 R HA 0.109 4.447 4.340 -0.004 0.000 0.210 348 R C 0.128 175.983 176.300 -0.742 0.000 0.892 348 R CA 0.574 56.445 56.100 -0.382 0.000 1.048 348 R CB -0.465 29.501 30.300 -0.557 0.000 1.067 348 R HN 0.280 nan 8.270 nan 0.000 0.524 349 H N -0.894 118.059 119.070 -0.195 0.000 3.064 349 H HA 0.120 4.674 4.556 -0.004 0.000 0.232 349 H C -0.670 174.510 175.328 -0.246 0.000 1.308 349 H CA -1.006 54.821 56.048 -0.367 0.000 1.010 349 H CB -0.449 28.712 29.762 -1.001 0.000 2.408 349 H HN -0.053 nan 8.280 nan 0.000 0.599 350 F N 2.516 122.443 119.950 -0.039 0.000 2.549 350 F HA 0.220 4.745 4.527 -0.004 0.000 0.400 350 F C 1.422 177.253 175.800 0.052 0.000 1.011 350 F CA 2.077 60.104 58.000 0.045 0.000 1.148 350 F CB 0.234 39.289 39.000 0.092 0.000 0.993 350 F HN 0.566 nan 8.300 nan 0.000 0.540 351 G N 3.438 111.880 108.800 -0.597 0.000 2.213 351 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.236 351 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.236 351 G C 0.357 175.212 174.900 -0.076 0.000 0.991 351 G CA -0.096 44.792 45.100 -0.353 0.000 0.629 351 G HN 1.436 nan 8.290 nan 0.000 0.517 352 A N 0.648 123.459 122.820 -0.014 0.000 2.540 352 A HA 0.666 4.984 4.320 -0.004 0.000 0.239 352 A C 1.114 178.822 177.584 0.206 0.000 1.061 352 A CA 1.159 53.247 52.037 0.085 0.000 0.758 352 A CB 0.209 19.195 19.000 -0.023 0.000 0.991 352 A HN 2.158 nan 8.150 nan 0.000 0.502 353 A N 2.370 125.295 122.820 0.176 0.000 2.522 353 A HA 0.406 4.724 4.320 -0.004 0.000 0.256 353 A C -0.299 177.437 177.584 0.254 0.000 1.086 353 A CA 0.191 52.326 52.037 0.163 0.000 0.763 353 A CB -0.402 18.661 19.000 0.105 0.000 1.024 353 A HN 0.931 nan 8.150 nan 0.000 0.502 354 Y N 2.869 123.182 120.300 0.022 0.000 2.330 354 Y HA 0.418 4.966 4.550 -0.004 0.000 0.336 354 Y C 1.399 177.264 175.900 -0.059 0.000 1.036 354 Y CA 0.592 58.620 58.100 -0.121 0.000 1.125 354 Y CB 1.708 39.897 38.460 -0.452 0.000 1.194 354 Y HN 0.817 nan 8.280 nan 0.000 0.469 355 T N 0.879 115.123 114.554 -0.517 0.000 3.221 355 T HA 0.319 4.666 4.350 -0.004 0.000 0.250 355 T C -0.223 173.922 174.700 -0.925 0.000 0.988 355 T CA 0.230 62.017 62.100 -0.521 0.000 1.163 355 T CB 0.101 68.740 68.868 -0.381 0.000 1.098 355 T HN 0.556 nan 8.240 nan 0.000 0.422 356 H N 0.213 118.846 119.070 -0.727 0.000 3.016 356 H HA 0.371 4.925 4.556 -0.004 0.000 0.362 356 H C 0.515 175.443 175.328 -0.666 0.000 1.233 356 H CA -0.132 55.515 56.048 -0.668 0.000 1.124 356 H CB 1.585 31.062 29.762 -0.475 0.000 1.850 356 H HN 0.536 nan 8.280 nan 0.000 0.549 357 H N -0.118 118.819 119.070 -0.221 0.000 2.457 357 H HA -0.087 4.467 4.556 -0.004 0.000 0.294 357 H C 0.586 175.873 175.328 -0.068 0.000 1.064 357 H CA 1.869 57.883 56.048 -0.057 0.000 1.330 357 H CB -0.000 29.710 29.762 -0.087 0.000 1.395 357 H HN 0.560 nan 8.280 nan 0.000 0.541 358 D N 0.743 120.656 120.400 -0.812 0.000 2.317 358 D HA 0.101 4.738 4.640 -0.004 0.000 0.211 358 D C 1.258 177.358 176.300 -0.333 0.000 0.966 358 D CA 0.519 54.218 54.000 -0.503 0.000 0.876 358 D CB -0.116 40.315 40.800 -0.615 0.000 0.927 358 D HN 0.631 nan 8.370 nan 0.000 0.519 359 A N 0.370 122.948 122.820 -0.404 0.000 2.364 359 A HA 0.090 4.408 4.320 -0.004 0.000 0.258 359 A C 0.196 177.382 177.584 -0.663 0.000 1.131 359 A CA -0.277 51.432 52.037 -0.547 0.000 0.800 359 A CB -0.070 18.495 19.000 -0.724 0.000 1.086 359 A HN 0.323 nan 8.150 nan 0.000 0.508 360 N N -0.662 117.634 118.700 -0.674 0.000 2.469 360 N HA 0.410 5.148 4.740 -0.004 0.000 0.253 360 N C -1.034 174.085 175.510 -0.651 0.000 0.970 360 N CA -0.265 52.468 53.050 -0.529 0.000 0.940 360 N CB 0.408 38.704 38.487 -0.319 0.000 1.128 360 N HN 0.586 nan 8.380 nan 0.000 0.503 361 Y N 0.641 120.789 120.300 -0.252 0.000 2.467 361 Y HA 0.189 4.737 4.550 -0.004 0.000 0.250 361 Y C -0.076 175.569 175.900 -0.425 0.000 1.155 361 Y CA -0.564 57.301 58.100 -0.391 0.000 1.249 361 Y CB 0.095 38.182 38.460 -0.621 0.000 1.146 361 Y HN 0.461 nan 8.280 nan 0.000 0.524 362 D N 0.531 120.749 120.400 -0.303 0.000 2.583 362 D HA 0.186 4.824 4.640 -0.004 0.000 0.232 362 D C 1.525 177.680 176.300 -0.242 0.000 1.128 362 D CA 1.907 55.560 54.000 -0.578 0.000 0.859 362 D CB 0.596 40.638 40.800 -1.264 0.000 1.169 362 D HN 0.516 nan 8.370 nan 0.000 0.481 363 G N 2.113 110.969 108.800 0.094 0.000 2.245 363 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.264 363 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.264 363 G C 0.205 175.233 174.900 0.213 0.000 0.985 363 G CA 0.042 45.357 45.100 0.359 0.000 0.625 363 G HN 0.492 nan 8.290 nan 0.000 0.536 364 Q N 0.796 120.691 119.800 0.158 0.000 2.286 364 Q HA 0.545 4.883 4.340 -0.004 0.000 0.257 364 Q C 0.856 176.960 176.000 0.172 0.000 0.941 364 Q CA 0.722 56.604 55.803 0.132 0.000 0.912 364 Q CB 0.906 29.702 28.738 0.096 0.000 1.192 364 Q HN 1.815 nan 8.270 nan 0.000 0.410 365 G N 0.527 109.403 108.800 0.127 0.000 2.757 365 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.638 365 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.638 365 G C -0.877 174.104 174.900 0.135 0.000 1.344 365 G CA -0.672 44.499 45.100 0.118 0.000 0.855 365 G HN 0.447 nan 8.290 nan 0.000 0.537 366 V N 1.223 121.237 119.914 0.168 0.000 2.368 366 V HA 0.351 4.469 4.120 -0.004 0.000 0.266 366 V C 0.418 176.573 176.094 0.101 0.000 1.045 366 V CA 0.124 62.510 62.300 0.144 0.000 0.899 366 V CB 1.445 33.372 31.823 0.173 0.000 1.006 366 V HN 0.758 nan 8.190 nan 0.000 0.470 367 D N 4.465 124.891 120.400 0.044 0.000 2.455 367 D HA 0.105 4.743 4.640 -0.004 0.000 0.234 367 D C 1.288 177.591 176.300 0.005 0.000 1.224 367 D CA 0.181 54.174 54.000 -0.012 0.000 0.999 367 D CB 0.842 41.632 40.800 -0.018 0.000 1.072 367 D HN 0.614 nan 8.370 nan 0.000 0.514 368 Q N 2.583 122.399 119.800 0.028 0.000 2.096 368 Q HA -0.158 4.180 4.340 -0.004 0.000 0.204 368 Q C 1.737 177.702 176.000 -0.058 0.000 0.982 368 Q CA 0.861 56.674 55.803 0.017 0.000 0.850 368 Q CB 0.277 29.063 28.738 0.080 0.000 0.901 368 Q HN 0.572 nan 8.270 nan 0.000 0.422 369 I N 1.429 121.919 120.570 -0.132 0.000 2.113 369 I HA -0.280 3.887 4.170 -0.004 0.000 0.238 369 I C 2.412 178.447 176.117 -0.135 0.000 1.070 369 I CA 1.568 62.735 61.300 -0.222 0.000 1.332 369 I CB -1.183 36.697 38.000 -0.200 0.000 1.044 369 I HN 0.249 nan 8.210 nan 0.000 0.402 370 K N 1.205 121.562 120.400 -0.072 0.000 2.113 370 K HA -0.196 4.121 4.320 -0.004 0.000 0.208 370 K C 2.160 178.732 176.600 -0.046 0.000 1.047 370 K CA 1.743 58.005 56.287 -0.042 0.000 0.928 370 K CB -0.038 32.461 32.500 -0.003 0.000 0.716 370 K HN 0.279 nan 8.250 nan 0.000 0.446 371 A N 1.243 124.040 122.820 -0.038 0.000 1.902 371 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 371 A C 2.093 179.650 177.584 -0.044 0.000 1.181 371 A CA 1.451 53.472 52.037 -0.027 0.000 0.623 371 A CB -0.484 18.512 19.000 -0.007 0.000 0.818 371 A HN 0.358 nan 8.150 nan 0.000 0.443 372 I N -0.683 119.847 120.570 -0.067 0.000 2.179 372 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 372 I C 2.362 178.385 176.117 -0.156 0.000 1.088 372 I CA 1.033 62.275 61.300 -0.097 0.000 1.357 372 I CB -0.278 37.642 38.000 -0.133 0.000 1.051 372 I HN 0.148 nan 8.210 nan 0.000 0.409 373 V N 0.668 120.476 119.914 -0.177 0.000 2.380 373 V HA -0.314 3.804 4.120 -0.004 0.000 0.251 373 V C 2.437 178.466 176.094 -0.109 0.000 1.063 373 V CA 1.911 64.113 62.300 -0.164 0.000 1.055 373 V CB -0.548 31.198 31.823 -0.129 0.000 0.657 373 V HN 0.393 nan 8.190 nan 0.000 0.455 374 E N -0.227 119.926 120.200 -0.078 0.000 2.046 374 E HA -0.124 4.223 4.350 -0.004 0.000 0.190 374 E C 2.387 178.955 176.600 -0.054 0.000 0.982 374 E CA 1.700 58.067 56.400 -0.055 0.000 0.800 374 E CB -0.655 29.022 29.700 -0.037 0.000 0.756 374 E HN 0.559 nan 8.360 nan 0.000 0.449 375 T N 0.979 115.501 114.554 -0.052 0.000 2.821 375 T HA -0.103 4.245 4.350 -0.004 0.000 0.267 375 T C 1.610 176.277 174.700 -0.054 0.000 1.046 375 T CA 0.577 62.652 62.100 -0.041 0.000 1.139 375 T CB -0.207 68.647 68.868 -0.024 0.000 0.871 375 T HN -0.004 nan 8.240 nan 0.000 0.454 376 L N 0.992 122.165 121.223 -0.082 0.000 2.079 376 L HA -0.020 4.318 4.340 -0.004 0.000 0.210 376 L C 2.222 179.044 176.870 -0.080 0.000 1.081 376 L CA 1.760 56.542 54.840 -0.097 0.000 0.752 376 L CB -0.461 41.502 42.059 -0.161 0.000 0.896 376 L HN 0.151 nan 8.230 nan 0.000 0.433 377 K N -1.838 118.518 120.400 -0.075 0.000 2.186 377 K HA -0.017 4.301 4.320 -0.004 0.000 0.202 377 K C 1.727 178.298 176.600 -0.049 0.000 1.052 377 K CA 1.424 57.674 56.287 -0.062 0.000 0.965 377 K CB 0.064 32.528 32.500 -0.060 0.000 0.746 377 K HN 0.495 nan 8.250 nan 0.000 0.457 378 T N -2.920 111.608 114.554 -0.044 0.000 3.001 378 T HA 0.102 4.449 4.350 -0.004 0.000 0.251 378 T C 0.347 175.027 174.700 -0.032 0.000 1.040 378 T CA -0.127 61.952 62.100 -0.035 0.000 0.985 378 T CB 0.192 69.042 68.868 -0.029 0.000 1.011 378 T HN -0.058 nan 8.240 nan 0.000 0.509 379 N N 1.457 120.135 118.700 -0.036 0.000 2.805 379 N HA 0.264 5.002 4.740 -0.004 0.000 0.216 379 N C -2.614 172.871 175.510 -0.041 0.000 1.447 379 N CA -1.414 51.616 53.050 -0.033 0.000 0.785 379 N CB 1.330 39.803 38.487 -0.023 0.000 1.458 379 N HN -0.061 nan 8.380 nan 0.000 0.547 380 P HA 0.017 nan 4.420 nan 0.000 0.236 380 P C -0.352 176.885 177.300 -0.104 0.000 1.172 380 P CA 0.823 63.876 63.100 -0.078 0.000 0.759 380 P CB 0.422 32.070 31.700 -0.086 0.000 0.843 381 D N -0.877 119.477 120.400 -0.077 0.000 2.369 381 D HA 0.012 4.650 4.640 -0.004 0.000 0.211 381 D C 0.534 176.818 176.300 -0.028 0.000 1.077 381 D CA 0.092 54.046 54.000 -0.077 0.000 0.842 381 D CB -0.217 40.550 40.800 -0.055 0.000 0.947 381 D HN 0.219 nan 8.370 nan 0.000 0.509 382 D N 1.040 121.432 120.400 -0.013 0.000 2.424 382 D HA 0.008 4.646 4.640 -0.004 0.000 0.244 382 D C 0.483 176.809 176.300 0.044 0.000 1.134 382 D CA 0.054 54.062 54.000 0.014 0.000 0.881 382 D CB 0.848 41.656 40.800 0.014 0.000 1.191 382 D HN -0.007 nan 8.370 nan 0.000 0.445 383 R N 2.865 123.395 120.500 0.051 0.000 2.515 383 R HA 0.163 4.500 4.340 -0.004 0.000 0.294 383 R C 0.492 176.828 176.300 0.060 0.000 1.021 383 R CA -0.037 56.106 56.100 0.073 0.000 1.081 383 R CB 0.595 30.935 30.300 0.066 0.000 1.263 383 R HN 0.264 nan 8.270 nan 0.000 0.557 384 R N 0.084 120.618 120.500 0.057 0.000 2.629 384 R HA 0.283 4.621 4.340 -0.004 0.000 0.408 384 R C -0.055 176.288 176.300 0.072 0.000 1.057 384 R CA -0.166 55.962 56.100 0.047 0.000 1.119 384 R CB 0.653 30.970 30.300 0.028 0.000 1.403 384 R HN 0.010 nan 8.270 nan 0.000 0.576 385 M N 2.913 122.583 119.600 0.116 0.000 3.422 385 M HA 0.247 4.725 4.480 -0.004 0.000 0.248 385 M C -0.702 175.772 176.300 0.290 0.000 1.433 385 M CA 0.260 55.674 55.300 0.190 0.000 1.592 385 M CB -0.155 32.575 32.600 0.217 0.000 1.078 385 M HN 0.141 nan 8.290 nan 0.000 0.578 386 L N -0.860 120.486 121.223 0.205 0.000 2.424 386 L HA 0.876 5.213 4.340 -0.004 0.000 0.258 386 L C -1.012 175.983 176.870 0.208 0.000 0.995 386 L CA -1.236 53.714 54.840 0.183 0.000 0.821 386 L CB 1.602 43.656 42.059 -0.008 0.000 1.383 386 L HN 0.227 nan 8.230 nan 0.000 0.410 387 F N -1.013 118.904 119.950 -0.056 0.000 2.523 387 F HA 0.937 5.461 4.527 -0.004 0.000 0.329 387 F C -0.128 175.624 175.800 -0.080 0.000 1.061 387 F CA -1.064 56.870 58.000 -0.109 0.000 0.967 387 F CB 1.732 40.597 39.000 -0.224 0.000 1.218 387 F HN 0.652 nan 8.300 nan 0.000 0.480 388 T N 0.202 114.809 114.554 0.089 0.000 3.032 388 T HA 0.617 4.965 4.350 -0.004 0.000 0.312 388 T C 0.023 174.974 174.700 0.419 0.000 1.078 388 T CA 0.001 62.185 62.100 0.141 0.000 1.028 388 T CB 1.352 70.282 68.868 0.104 0.000 1.091 388 T HN 1.095 nan 8.240 nan 0.000 0.457 389 A N 3.987 127.121 122.820 0.522 0.000 2.238 389 A HA 0.230 4.548 4.320 -0.004 0.000 0.210 389 A C 0.740 178.552 177.584 0.380 0.000 1.179 389 A CA -0.433 51.919 52.037 0.525 0.000 0.827 389 A CB -0.040 19.217 19.000 0.427 0.000 0.856 389 A HN 0.812 nan 8.150 nan 0.000 0.488 390 W N 2.154 123.592 121.300 0.230 0.000 2.585 390 W HA 0.239 4.897 4.660 -0.003 0.000 0.337 390 W C -0.726 175.960 176.519 0.279 0.000 1.226 390 W CA -0.183 57.273 57.345 0.184 0.000 1.463 390 W CB 0.260 29.801 29.460 0.135 0.000 1.458 390 W HN 0.218 nan 8.180 nan 0.000 0.458 391 N N 7.426 126.069 118.700 -0.094 0.000 2.626 391 N HA 0.214 4.952 4.740 -0.004 0.000 0.249 391 N C -1.992 173.364 175.510 -0.257 0.000 1.021 391 N CA -1.889 51.145 53.050 -0.027 0.000 0.886 391 N CB 1.689 40.057 38.487 -0.198 0.000 1.149 391 N HN 0.061 nan 8.380 nan 0.000 0.517 392 P HA -0.055 nan 4.420 nan 0.000 0.220 392 P C 0.677 177.911 177.300 -0.109 0.000 1.144 392 P CA 1.167 64.193 63.100 -0.124 0.000 0.800 392 P CB 0.516 32.250 31.700 0.057 0.000 0.772 393 S N -1.510 114.132 115.700 -0.096 0.000 2.470 393 S HA 0.138 4.606 4.470 -0.004 0.000 0.222 393 S C 1.846 176.371 174.600 -0.124 0.000 1.024 393 S CA 0.745 58.892 58.200 -0.088 0.000 0.931 393 S CB -0.265 62.897 63.200 -0.063 0.000 0.791 393 S HN 0.143 nan 8.310 nan 0.000 0.513 394 A N 0.793 123.505 122.820 -0.179 0.000 2.115 394 A HA 0.309 4.627 4.320 -0.004 0.000 0.211 394 A C 1.751 179.212 177.584 -0.204 0.000 1.169 394 A CA 0.099 52.027 52.037 -0.182 0.000 0.787 394 A CB -0.344 18.531 19.000 -0.209 0.000 0.858 394 A HN 0.305 nan 8.150 nan 0.000 0.474 395 L N 0.608 121.677 121.223 -0.257 0.000 1.991 395 L HA -0.174 4.164 4.340 -0.004 0.000 0.221 395 L C -0.652 176.107 176.870 -0.185 0.000 1.079 395 L CA 2.751 57.420 54.840 -0.286 0.000 0.778 395 L CB -1.467 40.380 42.059 -0.353 0.000 0.893 395 L HN 0.201 nan 8.230 nan 0.000 0.437 396 P HA -0.143 nan 4.420 nan 0.000 0.221 396 P C 1.139 178.362 177.300 -0.129 0.000 1.145 396 P CA 1.106 64.136 63.100 -0.116 0.000 0.795 396 P CB 0.025 31.668 31.700 -0.095 0.000 0.775 397 R N -1.705 118.714 120.500 -0.135 0.000 2.246 397 R HA 0.236 4.574 4.340 -0.004 0.000 0.199 397 R C 1.104 177.330 176.300 -0.124 0.000 0.984 397 R CA 0.257 56.275 56.100 -0.136 0.000 1.015 397 R CB -0.824 29.430 30.300 -0.077 0.000 0.930 397 R HN 0.358 nan 8.270 nan 0.000 0.475 398 M N -0.624 118.900 119.600 -0.127 0.000 2.255 398 M HA 0.256 4.734 4.480 -0.004 0.000 0.336 398 M C 1.475 177.790 176.300 0.026 0.000 1.135 398 M CA -0.146 55.105 55.300 -0.083 0.000 1.145 398 M CB 1.126 33.649 32.600 -0.129 0.000 1.473 398 M HN -0.048 nan 8.290 nan 0.000 0.462 399 A N 1.944 124.848 122.820 0.139 0.000 1.902 399 A HA 0.094 4.412 4.320 -0.004 0.000 0.217 399 A C 0.521 178.341 177.584 0.393 0.000 1.181 399 A CA 1.455 53.683 52.037 0.319 0.000 0.623 399 A CB 0.054 19.302 19.000 0.414 0.000 0.818 399 A HN 0.609 nan 8.150 nan 0.000 0.443 400 L N -1.892 119.508 121.223 0.294 0.000 2.466 400 L HA 0.548 4.886 4.340 -0.004 0.000 0.258 400 L C -2.891 174.051 176.870 0.121 0.000 0.973 400 L CA -1.948 53.055 54.840 0.273 0.000 0.826 400 L CB 2.166 44.443 42.059 0.363 0.000 1.372 400 L HN -0.143 nan 8.230 nan 0.000 0.409 401 P HA 0.311 nan 4.420 nan 0.000 0.274 401 P C -2.641 174.678 177.300 0.031 0.000 1.231 401 P CA -1.085 61.985 63.100 -0.050 0.000 0.790 401 P CB 0.003 31.682 31.700 -0.034 0.000 0.951 402 P HA -0.023 nan 4.420 nan 0.000 0.264 402 P C 0.122 177.541 177.300 0.199 0.000 1.193 402 P CA 0.238 63.147 63.100 -0.318 0.000 0.763 402 P CB 0.478 31.912 31.700 -0.444 0.000 0.810 403 C N 2.225 121.733 119.300 0.347 0.000 2.500 403 C HA -0.039 4.419 4.460 -0.004 0.000 0.279 403 C C 1.331 176.567 174.990 0.411 0.000 1.288 403 C CA 0.637 59.897 59.018 0.404 0.000 1.710 403 C CB -1.741 26.267 27.740 0.447 0.000 2.052 403 C HN 0.688 nan 8.230 nan 0.000 0.488 404 H N 0.664 120.029 119.070 0.493 0.000 2.724 404 H HA 0.484 5.038 4.556 -0.003 0.000 0.278 404 H C 0.487 176.118 175.328 0.505 0.000 1.159 404 H CA -0.607 55.658 56.048 0.361 0.000 1.254 404 H CB 0.143 30.123 29.762 0.363 0.000 1.412 404 H HN 0.315 nan 8.280 nan 0.000 0.488 405 L N 1.041 122.467 121.223 0.338 0.000 2.554 405 L HA 0.394 4.732 4.340 -0.004 0.000 0.225 405 L C -0.314 176.705 176.870 0.248 0.000 1.104 405 L CA 0.200 55.255 54.840 0.359 0.000 0.866 405 L CB 0.343 42.658 42.059 0.427 0.000 1.047 405 L HN 0.489 nan 8.230 nan 0.000 0.468 406 L N 0.131 121.422 121.223 0.114 0.000 2.479 406 L HA 0.960 5.298 4.340 -0.004 0.000 0.255 406 L C -1.623 175.056 176.870 -0.318 0.000 1.026 406 L CA -0.185 54.588 54.840 -0.112 0.000 0.842 406 L CB 2.238 44.275 42.059 -0.037 0.000 1.444 406 L HN 0.056 nan 8.230 nan 0.000 0.409 407 A N 2.589 125.068 122.820 -0.568 0.000 2.547 407 A HA 0.595 4.913 4.320 -0.004 0.000 0.298 407 A C -1.847 175.400 177.584 -0.562 0.000 1.062 407 A CA -0.438 51.230 52.037 -0.614 0.000 0.748 407 A CB 1.379 19.922 19.000 -0.762 0.000 1.288 407 A HN 0.683 nan 8.150 nan 0.000 0.396 408 Q N 1.380 120.927 119.800 -0.422 0.000 2.377 408 Q HA 0.800 5.137 4.340 -0.004 0.000 0.271 408 Q C -1.736 174.049 176.000 -0.358 0.000 1.077 408 Q CA -0.618 55.021 55.803 -0.273 0.000 0.820 408 Q CB 1.512 30.185 28.738 -0.108 0.000 1.347 408 Q HN 0.627 nan 8.270 nan 0.000 0.444 409 F N 1.648 121.669 119.950 0.118 0.000 2.470 409 F HA 0.523 5.048 4.527 -0.004 0.000 0.329 409 F C -0.618 175.290 175.800 0.181 0.000 1.072 409 F CA -0.613 57.470 58.000 0.139 0.000 0.989 409 F CB 1.353 40.420 39.000 0.111 0.000 1.193 409 F HN 0.509 nan 8.300 nan 0.000 0.481 410 Y N 0.830 121.267 120.300 0.228 0.000 2.562 410 Y HA 0.766 5.314 4.550 -0.004 0.000 0.345 410 Y C -1.843 174.126 175.900 0.115 0.000 1.045 410 Y CA -1.003 57.172 58.100 0.125 0.000 1.028 410 Y CB 1.877 40.379 38.460 0.071 0.000 1.297 410 Y HN 0.347 nan 8.280 nan 0.000 0.463 411 V N 3.457 123.019 119.914 -0.586 0.000 2.808 411 V HA 0.650 4.768 4.120 -0.004 0.000 0.308 411 V C -1.089 174.704 176.094 -0.502 0.000 1.099 411 V CA -0.659 61.426 62.300 -0.359 0.000 0.920 411 V CB 1.757 33.464 31.823 -0.193 0.000 1.014 411 V HN 0.710 nan 8.190 nan 0.000 0.425 412 S N 3.404 118.992 115.700 -0.188 0.000 2.543 412 S HA 0.481 4.949 4.470 -0.004 0.000 0.271 412 S C 0.105 174.694 174.600 -0.018 0.000 1.148 412 S CA -0.501 57.646 58.200 -0.088 0.000 0.914 412 S CB 1.047 64.286 63.200 0.064 0.000 1.096 412 S HN 0.874 nan 8.310 nan 0.000 0.471 413 N N 2.511 121.200 118.700 -0.018 0.000 2.678 413 N HA -0.219 4.519 4.740 -0.004 0.000 0.249 413 N C 0.835 176.342 175.510 -0.004 0.000 1.119 413 N CA 1.725 54.773 53.050 -0.003 0.000 0.718 413 N CB -1.512 36.984 38.487 0.015 0.000 1.060 413 N HN 1.653 nan 8.380 nan 0.000 0.552 414 G N -0.786 108.003 108.800 -0.019 0.000 2.141 414 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.242 414 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.242 414 G C -0.326 174.573 174.900 -0.001 0.000 0.982 414 G CA 0.456 45.546 45.100 -0.015 0.000 0.662 414 G HN 0.555 nan 8.290 nan 0.000 0.527 415 E N -0.362 119.845 120.200 0.011 0.000 2.158 415 E HA 0.551 4.899 4.350 -0.004 0.000 0.271 415 E C -0.466 176.169 176.600 0.058 0.000 0.911 415 E CA -0.994 55.431 56.400 0.040 0.000 0.767 415 E CB 2.132 31.867 29.700 0.059 0.000 1.120 415 E HN 0.159 nan 8.360 nan 0.000 0.405 416 L N 2.511 123.779 121.223 0.075 0.000 2.290 416 L HA 0.267 4.604 4.340 -0.004 0.000 0.284 416 L C -0.578 176.409 176.870 0.195 0.000 1.078 416 L CA 0.369 55.282 54.840 0.122 0.000 0.815 416 L CB 1.150 43.270 42.059 0.102 0.000 1.162 416 L HN 0.329 nan 8.230 nan 0.000 0.435 417 S N 3.676 119.534 115.700 0.264 0.000 2.578 417 S HA 0.672 5.140 4.470 -0.004 0.000 0.301 417 S C -1.225 173.536 174.600 0.269 0.000 1.091 417 S CA -0.572 57.781 58.200 0.256 0.000 1.032 417 S CB 1.439 64.808 63.200 0.281 0.000 1.064 417 S HN 0.837 nan 8.310 nan 0.000 0.508 418 C N 4.026 123.417 119.300 0.151 0.000 2.609 418 C HA 0.817 5.275 4.460 -0.004 0.000 0.313 418 C C -0.816 174.140 174.990 -0.056 0.000 1.175 418 C CA -0.718 58.294 59.018 -0.009 0.000 1.434 418 C CB 0.700 28.449 27.740 0.015 0.000 2.005 418 C HN 0.957 nan 8.230 nan 0.000 0.471 419 M N 6.236 125.746 119.600 -0.151 0.000 2.243 419 M HA 0.716 5.194 4.480 -0.004 0.000 0.324 419 M C -1.409 174.772 176.300 -0.198 0.000 1.031 419 M CA -0.396 54.827 55.300 -0.128 0.000 0.949 419 M CB 1.425 33.961 32.600 -0.108 0.000 1.615 419 M HN 0.738 nan 8.290 nan 0.000 0.430 420 L N 5.792 126.896 121.223 -0.198 0.000 2.317 420 L HA 0.587 4.925 4.340 -0.004 0.000 0.281 420 L C -2.151 174.647 176.870 -0.119 0.000 1.024 420 L CA -0.268 54.372 54.840 -0.334 0.000 0.810 420 L CB 1.344 42.990 42.059 -0.688 0.000 1.240 420 L HN 0.759 nan 8.230 nan 0.000 0.427 421 Y N 4.197 124.374 120.300 -0.205 0.000 2.334 421 Y HA 0.497 5.045 4.550 -0.004 0.000 0.336 421 Y C -0.687 175.191 175.900 -0.036 0.000 0.960 421 Y CA -0.252 57.782 58.100 -0.110 0.000 1.164 421 Y CB 1.096 39.475 38.460 -0.135 0.000 1.155 421 Y HN 0.766 nan 8.280 nan 0.000 0.478 422 Q N 7.159 126.539 119.800 -0.700 0.000 2.347 422 Q HA 0.276 4.614 4.340 -0.004 0.000 0.265 422 Q C 0.707 176.383 176.000 -0.540 0.000 1.024 422 Q CA -0.733 54.853 55.803 -0.361 0.000 0.731 422 Q CB 0.949 29.684 28.738 -0.005 0.000 1.245 422 Q HN 0.991 nan 8.270 nan 0.000 0.472 423 R N 1.399 121.689 120.500 -0.349 0.000 2.127 423 R HA -0.037 4.301 4.340 -0.004 0.000 0.238 423 R C 0.323 176.620 176.300 -0.005 0.000 1.134 423 R CA 1.270 57.286 56.100 -0.139 0.000 0.975 423 R CB 0.071 30.369 30.300 -0.003 0.000 0.865 423 R HN 0.299 nan 8.270 nan 0.000 0.447 424 S N -0.448 115.280 115.700 0.045 0.000 2.619 424 S HA 0.496 4.964 4.470 -0.004 0.000 0.280 424 S C -1.372 173.266 174.600 0.064 0.000 1.150 424 S CA -0.942 57.334 58.200 0.127 0.000 0.978 424 S CB 1.601 64.954 63.200 0.255 0.000 1.041 424 S HN 0.360 nan 8.310 nan 0.000 0.485 425 C N 3.454 122.691 119.300 -0.106 0.000 2.396 425 C HA 0.610 5.067 4.460 -0.004 0.000 0.321 425 C C -0.514 174.194 174.990 -0.470 0.000 1.233 425 C CA -1.000 57.922 59.018 -0.161 0.000 1.440 425 C CB 0.769 28.431 27.740 -0.131 0.000 2.110 425 C HN 0.910 nan 8.230 nan 0.000 0.473 426 D N 3.437 123.721 120.400 -0.194 0.000 2.479 426 D HA 0.235 4.873 4.640 -0.004 0.000 0.218 426 D C 1.247 177.590 176.300 0.071 0.000 1.131 426 D CA -0.446 53.503 54.000 -0.084 0.000 0.916 426 D CB 0.524 41.471 40.800 0.246 0.000 1.022 426 D HN 0.375 nan 8.370 nan 0.000 0.515 427 M N 2.235 121.856 119.600 0.035 0.000 2.192 427 M HA -0.061 4.416 4.480 -0.004 0.000 0.259 427 M C 1.903 178.398 176.300 0.326 0.000 1.071 427 M CA 1.227 56.642 55.300 0.192 0.000 1.082 427 M CB -1.207 31.442 32.600 0.083 0.000 1.373 427 M HN 0.500 nan 8.290 nan 0.000 0.408 428 G N -0.473 108.517 108.800 0.317 0.000 2.394 428 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.214 428 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.214 428 G C 1.600 176.646 174.900 0.244 0.000 1.176 428 G CA 0.465 45.768 45.100 0.337 0.000 0.786 428 G HN 0.461 nan 8.290 nan 0.000 0.533 429 L N -0.963 120.397 121.223 0.228 0.000 2.854 429 L HA 0.312 4.650 4.340 -0.004 0.000 0.249 429 L C 2.733 179.680 176.870 0.129 0.000 1.091 429 L CA 0.567 55.494 54.840 0.145 0.000 0.935 429 L CB 0.397 42.507 42.059 0.086 0.000 1.367 429 L HN 0.243 nan 8.230 nan 0.000 0.524 430 G N -0.035 108.848 108.800 0.138 0.000 2.396 430 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.214 430 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.214 430 G C 1.445 176.464 174.900 0.199 0.000 1.166 430 G CA 0.833 46.016 45.100 0.138 0.000 0.793 430 G HN 0.045 nan 8.290 nan 0.000 0.533 431 V N 2.144 122.169 119.914 0.185 0.000 2.220 431 V HA -0.121 3.997 4.120 -0.004 0.000 0.246 431 V C 0.415 176.557 176.094 0.081 0.000 1.049 431 V CA 2.399 64.815 62.300 0.193 0.000 1.003 431 V CB -1.175 30.792 31.823 0.241 0.000 0.634 431 V HN 0.257 nan 8.190 nan 0.000 0.444 432 P HA -0.215 nan 4.420 nan 0.000 0.216 432 P C 1.707 178.981 177.300 -0.043 0.000 1.154 432 P CA 1.695 64.709 63.100 -0.144 0.000 0.865 432 P CB -0.138 31.493 31.700 -0.115 0.000 0.789 433 F N 0.537 120.454 119.950 -0.056 0.000 2.075 433 F HA -0.214 4.311 4.527 -0.004 0.000 0.297 433 F C 2.001 177.759 175.800 -0.069 0.000 1.113 433 F CA 1.655 59.627 58.000 -0.046 0.000 1.218 433 F CB -0.718 38.275 39.000 -0.011 0.000 0.984 433 F HN -0.146 nan 8.300 nan 0.000 0.472 434 N N 0.885 119.683 118.700 0.165 0.000 2.104 434 N HA -0.209 4.529 4.740 -0.004 0.000 0.190 434 N C 2.089 177.555 175.510 -0.072 0.000 1.024 434 N CA 1.974 55.050 53.050 0.044 0.000 0.853 434 N CB -0.624 37.889 38.487 0.043 0.000 1.008 434 N HN 0.374 nan 8.380 nan 0.000 0.424 435 I N 1.239 121.725 120.570 -0.140 0.000 2.208 435 I HA -0.251 3.917 4.170 -0.004 0.000 0.245 435 I C 2.381 178.354 176.117 -0.240 0.000 1.097 435 I CA 1.104 62.258 61.300 -0.244 0.000 1.363 435 I CB -0.379 37.375 38.000 -0.410 0.000 1.051 435 I HN 0.073 nan 8.210 nan 0.000 0.413 436 A N 0.107 122.773 122.820 -0.257 0.000 1.898 436 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 436 A C 2.501 179.983 177.584 -0.170 0.000 1.181 436 A CA 1.979 53.891 52.037 -0.209 0.000 0.620 436 A CB -0.683 18.183 19.000 -0.224 0.000 0.819 436 A HN 0.361 nan 8.150 nan 0.000 0.442 437 S N -1.189 114.355 115.700 -0.259 0.000 2.365 437 S HA -0.207 4.261 4.470 -0.004 0.000 0.221 437 S C 1.843 176.380 174.600 -0.105 0.000 1.037 437 S CA 1.900 59.963 58.200 -0.229 0.000 1.060 437 S CB -0.638 62.459 63.200 -0.171 0.000 0.974 437 S HN 0.668 nan 8.310 nan 0.000 0.427 438 Y N 1.430 121.698 120.300 -0.053 0.000 2.352 438 Y HA -0.028 4.520 4.550 -0.004 0.000 0.292 438 Y C 2.534 178.454 175.900 0.034 0.000 1.136 438 Y CA 0.602 58.718 58.100 0.026 0.000 1.227 438 Y CB -0.482 37.957 38.460 -0.035 0.000 0.991 438 Y HN 0.285 nan 8.280 nan 0.000 0.545 439 A N -0.142 122.739 122.820 0.102 0.000 1.902 439 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 439 A C 2.120 179.756 177.584 0.088 0.000 1.181 439 A CA 1.642 53.719 52.037 0.067 0.000 0.623 439 A CB -0.969 18.007 19.000 -0.041 0.000 0.818 439 A HN 0.442 nan 8.150 nan 0.000 0.443 440 L N -0.511 120.760 121.223 0.081 0.000 2.046 440 L HA -0.064 4.273 4.340 -0.004 0.000 0.208 440 L C 2.225 179.151 176.870 0.094 0.000 1.077 440 L CA 1.994 56.902 54.840 0.113 0.000 0.747 440 L CB -0.512 41.588 42.059 0.068 0.000 0.896 440 L HN 0.434 nan 8.230 nan 0.000 0.432 441 L N -1.401 119.866 121.223 0.074 0.000 2.093 441 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 441 L C 2.174 179.142 176.870 0.163 0.000 1.085 441 L CA 1.765 56.666 54.840 0.102 0.000 0.755 441 L CB -0.458 41.653 42.059 0.086 0.000 0.904 441 L HN 0.316 nan 8.230 nan 0.000 0.435 442 T N 0.379 115.060 114.554 0.212 0.000 2.746 442 T HA -0.167 4.180 4.350 -0.004 0.000 0.267 442 T C 1.874 176.659 174.700 0.143 0.000 1.039 442 T CA 1.885 64.136 62.100 0.252 0.000 1.142 442 T CB -0.265 68.747 68.868 0.240 0.000 0.866 442 T HN 0.305 nan 8.240 nan 0.000 0.444 443 I N 0.701 121.341 120.570 0.117 0.000 2.226 443 I HA -0.120 4.048 4.170 -0.004 0.000 0.245 443 I C 2.291 178.425 176.117 0.029 0.000 1.100 443 I CA 1.231 62.588 61.300 0.095 0.000 1.374 443 I CB -0.436 37.653 38.000 0.148 0.000 1.057 443 I HN 0.202 nan 8.210 nan 0.000 0.413 444 L N 0.215 121.446 121.223 0.012 0.000 2.141 444 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 444 L C 2.469 179.267 176.870 -0.120 0.000 1.094 444 L CA 0.922 55.694 54.840 -0.114 0.000 0.763 444 L CB -0.317 41.678 42.059 -0.107 0.000 0.908 444 L HN 0.259 nan 8.230 nan 0.000 0.437 445 I N -0.114 120.413 120.570 -0.072 0.000 2.500 445 I HA -0.135 4.033 4.170 -0.004 0.000 0.252 445 I C 2.794 178.833 176.117 -0.130 0.000 1.142 445 I CA 1.204 62.421 61.300 -0.139 0.000 1.451 445 I CB -1.386 36.473 38.000 -0.234 0.000 1.093 445 I HN 0.124 nan 8.210 nan 0.000 0.430 446 A N 1.108 123.887 122.820 -0.069 0.000 1.883 446 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 446 A C 2.295 179.834 177.584 -0.075 0.000 1.186 446 A CA 1.593 53.600 52.037 -0.050 0.000 0.624 446 A CB -0.535 18.466 19.000 0.002 0.000 0.822 446 A HN 0.331 nan 8.150 nan 0.000 0.444 447 K N -0.518 119.820 120.400 -0.103 0.000 2.362 447 K HA 0.075 4.393 4.320 -0.004 0.000 0.200 447 K C 1.828 178.355 176.600 -0.122 0.000 1.046 447 K CA 0.770 56.973 56.287 -0.140 0.000 0.952 447 K CB -0.147 32.197 32.500 -0.260 0.000 0.753 447 K HN 0.472 nan 8.250 nan 0.000 0.466 448 A N 0.640 123.391 122.820 -0.115 0.000 2.095 448 A HA -0.020 4.298 4.320 -0.004 0.000 0.212 448 A C 1.628 179.156 177.584 -0.093 0.000 1.162 448 A CA 0.879 52.860 52.037 -0.094 0.000 0.753 448 A CB 0.067 19.011 19.000 -0.093 0.000 0.840 448 A HN 0.287 nan 8.150 nan 0.000 0.468 449 T N -4.452 110.041 114.554 -0.101 0.000 3.215 449 T HA 0.448 4.796 4.350 -0.004 0.000 0.271 449 T C 1.070 175.726 174.700 -0.075 0.000 1.012 449 T CA 0.671 62.714 62.100 -0.095 0.000 0.899 449 T CB -0.028 68.767 68.868 -0.121 0.000 1.089 449 T HN 1.480 nan 8.240 nan 0.000 0.552 450 G N 1.420 110.180 108.800 -0.067 0.000 2.203 450 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.263 450 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.263 450 G C -0.079 174.795 174.900 -0.043 0.000 1.012 450 G CA 0.614 45.682 45.100 -0.052 0.000 0.749 450 G HN 0.648 nan 8.290 nan 0.000 0.512 451 L N -1.611 119.585 121.223 -0.044 0.000 2.347 451 L HA 0.783 5.120 4.340 -0.004 0.000 0.268 451 L C 1.010 177.873 176.870 -0.012 0.000 1.019 451 L CA -1.363 53.460 54.840 -0.028 0.000 0.806 451 L CB 1.067 43.106 42.059 -0.033 0.000 1.339 451 L HN 0.030 nan 8.230 nan 0.000 0.463 452 R N 0.164 120.668 120.500 0.007 0.000 2.637 452 R HA 0.421 4.758 4.340 -0.004 0.000 0.291 452 R C -2.552 173.774 176.300 0.043 0.000 0.963 452 R CA -1.906 54.209 56.100 0.024 0.000 0.901 452 R CB 1.630 31.947 30.300 0.029 0.000 1.160 452 R HN 0.231 nan 8.270 nan 0.000 0.457 453 P HA -0.016 nan 4.420 nan 0.000 0.265 453 P C -0.191 177.159 177.300 0.083 0.000 1.193 453 P CA 0.301 63.447 63.100 0.078 0.000 0.765 453 P CB 0.941 32.690 31.700 0.081 0.000 0.823 454 G N 2.705 111.566 108.800 0.102 0.000 2.727 454 G HA2 0.225 4.183 3.960 -0.004 0.000 0.212 454 G HA3 0.225 4.183 3.960 -0.004 0.000 0.212 454 G C -0.555 174.408 174.900 0.106 0.000 2.076 454 G CA -0.077 45.085 45.100 0.103 0.000 0.744 454 G HN 0.473 nan 8.290 nan 0.000 0.775 455 E N -0.489 119.781 120.200 0.117 0.000 2.312 455 E HA 0.512 4.859 4.350 -0.004 0.000 0.267 455 E C -1.522 175.149 176.600 0.117 0.000 0.894 455 E CA -0.696 55.767 56.400 0.106 0.000 0.773 455 E CB 2.901 32.643 29.700 0.070 0.000 1.241 455 E HN 0.160 nan 8.360 nan 0.000 0.432 456 L N 3.019 124.324 121.223 0.136 0.000 2.325 456 L HA 0.496 4.834 4.340 -0.004 0.000 0.281 456 L C -1.430 175.504 176.870 0.107 0.000 1.004 456 L CA -0.706 54.221 54.840 0.145 0.000 0.823 456 L CB 1.402 43.586 42.059 0.208 0.000 1.236 456 L HN 0.355 nan 8.230 nan 0.000 0.415 457 V N 4.909 124.845 119.914 0.036 0.000 2.435 457 V HA 0.381 4.499 4.120 -0.004 0.000 0.290 457 V C -0.378 175.740 176.094 0.041 0.000 1.030 457 V CA -0.617 61.675 62.300 -0.014 0.000 0.881 457 V CB 1.584 33.374 31.823 -0.055 0.000 0.983 457 V HN 0.737 nan 8.190 nan 0.000 0.445 458 H N 2.512 121.539 119.070 -0.072 0.000 2.511 458 H HA 0.489 5.043 4.556 -0.004 0.000 0.328 458 H C -0.720 174.548 175.328 -0.100 0.000 1.044 458 H CA -0.496 55.517 56.048 -0.058 0.000 1.212 458 H CB 1.223 31.030 29.762 0.076 0.000 1.428 458 H HN 0.683 nan 8.280 nan 0.000 0.483 459 T N 6.794 121.390 114.554 0.069 0.000 2.771 459 T HA 0.301 4.649 4.350 -0.004 0.000 0.281 459 T C -0.056 174.464 174.700 -0.300 0.000 0.982 459 T CA -0.678 61.358 62.100 -0.106 0.000 0.978 459 T CB 0.630 69.512 68.868 0.023 0.000 0.930 459 T HN 0.390 nan 8.240 nan 0.000 0.447 460 L N 2.218 123.215 121.223 -0.377 0.000 2.325 460 L HA 0.663 5.001 4.340 -0.004 0.000 0.278 460 L C 1.230 177.834 176.870 -0.443 0.000 1.023 460 L CA -0.795 53.789 54.840 -0.427 0.000 0.811 460 L CB 1.467 43.301 42.059 -0.374 0.000 1.249 460 L HN 0.800 nan 8.230 nan 0.000 0.431 461 G N 0.333 108.869 108.800 -0.441 0.000 2.606 461 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.213 461 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.213 461 G C -0.132 174.642 174.900 -0.210 0.000 2.020 461 G CA 0.067 44.883 45.100 -0.473 0.000 0.814 461 G HN 0.605 nan 8.290 nan 0.000 0.685 462 D N 1.864 122.350 120.400 0.144 0.000 2.494 462 D HA 0.474 5.111 4.640 -0.004 0.000 0.217 462 D C 0.125 176.501 176.300 0.126 0.000 1.153 462 D CA -0.359 53.812 54.000 0.284 0.000 0.954 462 D CB 0.326 41.308 40.800 0.304 0.000 1.034 462 D HN 0.266 nan 8.370 nan 0.000 0.518 463 A N 5.001 127.826 122.820 0.007 0.000 2.320 463 A HA 0.453 4.771 4.320 -0.004 0.000 0.287 463 A C 0.034 177.575 177.584 -0.071 0.000 1.181 463 A CA -0.425 51.537 52.037 -0.125 0.000 0.831 463 A CB 0.310 19.232 19.000 -0.129 0.000 1.102 463 A HN 0.735 nan 8.150 nan 0.000 0.513 464 H N -0.467 118.567 119.070 -0.059 0.000 2.907 464 H HA 0.780 5.334 4.556 -0.003 0.000 0.361 464 H C -1.765 173.495 175.328 -0.114 0.000 1.194 464 H CA -1.261 54.712 56.048 -0.124 0.000 1.152 464 H CB 1.475 31.096 29.762 -0.235 0.000 1.867 464 H HN 0.323 nan 8.280 nan 0.000 0.561 465 V N 2.091 122.015 119.914 0.016 0.000 2.488 465 V HA 0.129 4.247 4.120 -0.004 0.000 0.293 465 V C -0.906 175.161 176.094 -0.045 0.000 1.027 465 V CA -0.802 61.523 62.300 0.040 0.000 0.862 465 V CB 0.704 32.559 31.823 0.052 0.000 1.008 465 V HN 0.600 nan 8.190 nan 0.000 0.428 466 Y N 2.055 122.316 120.300 -0.065 0.000 2.550 466 Y HA 0.009 4.557 4.550 -0.004 0.000 0.343 466 Y C 2.014 177.856 175.900 -0.097 0.000 1.245 466 Y CA 0.720 58.716 58.100 -0.173 0.000 1.462 466 Y CB 0.637 38.842 38.460 -0.426 0.000 1.340 466 Y HN 0.674 nan 8.280 nan 0.000 0.604 467 S N 0.633 116.371 115.700 0.063 0.000 2.399 467 S HA -0.167 4.300 4.470 -0.004 0.000 0.231 467 S C 1.157 175.824 174.600 0.111 0.000 1.022 467 S CA 1.113 59.351 58.200 0.064 0.000 0.983 467 S CB -0.187 63.042 63.200 0.048 0.000 0.803 467 S HN 0.647 nan 8.310 nan 0.000 0.480 468 N N 1.016 119.790 118.700 0.123 0.000 2.485 468 N HA 0.033 4.771 4.740 -0.004 0.000 0.199 468 N C 0.417 176.141 175.510 0.357 0.000 1.236 468 N CA 0.461 53.612 53.050 0.168 0.000 0.852 468 N CB -0.130 38.432 38.487 0.124 0.000 1.018 468 N HN 0.648 nan 8.380 nan 0.000 0.457 469 H N -2.067 117.063 119.070 0.101 0.000 3.535 469 H HA 0.157 4.711 4.556 -0.004 0.000 0.260 469 H C 1.525 176.893 175.328 0.067 0.000 1.173 469 H CA -0.143 55.959 56.048 0.090 0.000 1.168 469 H CB 1.004 30.849 29.762 0.138 0.000 1.568 469 H HN -0.074 nan 8.280 nan 0.000 0.602 470 V N 1.517 121.537 119.914 0.178 0.000 2.250 470 V HA -0.298 3.820 4.120 -0.004 0.000 0.250 470 V C 2.302 178.438 176.094 0.070 0.000 1.060 470 V CA 1.946 64.306 62.300 0.099 0.000 1.030 470 V CB -0.270 31.594 31.823 0.068 0.000 0.643 470 V HN 0.446 nan 8.190 nan 0.000 0.445 471 E N -0.376 119.864 120.200 0.067 0.000 2.031 471 E HA -0.158 4.190 4.350 -0.004 0.000 0.193 471 E C 0.407 177.023 176.600 0.027 0.000 0.994 471 E CA 1.912 58.336 56.400 0.040 0.000 0.800 471 E CB -1.609 28.114 29.700 0.038 0.000 0.752 471 E HN 0.509 nan 8.360 nan 0.000 0.447 472 P HA -0.056 nan 4.420 nan 0.000 0.218 472 P C 1.324 178.626 177.300 0.003 0.000 1.149 472 P CA 0.989 64.086 63.100 -0.006 0.000 0.817 472 P CB 0.036 31.703 31.700 -0.054 0.000 0.785 473 C N -1.547 117.771 119.300 0.029 0.000 2.464 473 C HA 0.060 4.518 4.460 -0.004 0.000 0.278 473 C C 2.507 177.503 174.990 0.010 0.000 1.375 473 C CA 0.455 59.493 59.018 0.034 0.000 1.761 473 C CB -1.779 26.000 27.740 0.065 0.000 1.944 473 C HN 0.306 nan 8.230 nan 0.000 0.509 474 N N 0.750 119.456 118.700 0.010 0.000 2.216 474 N HA -0.080 4.658 4.740 -0.004 0.000 0.183 474 N C 1.793 177.294 175.510 -0.014 0.000 1.017 474 N CA 1.016 54.064 53.050 -0.003 0.000 0.861 474 N CB -0.149 38.340 38.487 0.003 0.000 0.986 474 N HN 0.540 nan 8.380 nan 0.000 0.428 475 E N 1.049 121.242 120.200 -0.012 0.000 2.015 475 E HA -0.200 4.148 4.350 -0.004 0.000 0.191 475 E C 1.811 178.387 176.600 -0.040 0.000 0.991 475 E CA 0.696 57.082 56.400 -0.024 0.000 0.802 475 E CB -0.484 29.205 29.700 -0.018 0.000 0.759 475 E HN 0.465 nan 8.360 nan 0.000 0.447 476 Q N 0.597 120.380 119.800 -0.027 0.000 2.217 476 Q HA -0.166 4.172 4.340 -0.004 0.000 0.209 476 Q C 2.223 178.195 176.000 -0.046 0.000 0.988 476 Q CA 1.066 56.851 55.803 -0.029 0.000 0.878 476 Q CB -0.172 28.582 28.738 0.027 0.000 0.909 476 Q HN 0.242 nan 8.270 nan 0.000 0.424 477 L N 0.167 121.368 121.223 -0.037 0.000 2.456 477 L HA -0.142 4.196 4.340 -0.004 0.000 0.224 477 L C 1.922 178.758 176.870 -0.058 0.000 1.148 477 L CA 0.869 55.683 54.840 -0.043 0.000 0.825 477 L CB -0.166 41.869 42.059 -0.040 0.000 0.937 477 L HN 0.147 nan 8.230 nan 0.000 0.450 478 K N -0.005 120.351 120.400 -0.074 0.000 2.418 478 K HA 0.035 4.353 4.320 -0.004 0.000 0.195 478 K C 0.444 176.965 176.600 -0.132 0.000 1.035 478 K CA 0.225 56.463 56.287 -0.083 0.000 1.003 478 K CB 0.143 32.599 32.500 -0.074 0.000 0.793 478 K HN 0.281 nan 8.250 nan 0.000 0.494 479 R N 1.202 121.583 120.500 -0.197 0.000 2.357 479 R HA 0.232 4.570 4.340 -0.004 0.000 0.296 479 R C -0.627 175.552 176.300 -0.200 0.000 1.052 479 R CA -0.407 55.472 56.100 -0.369 0.000 0.988 479 R CB 1.525 31.447 30.300 -0.630 0.000 1.025 479 R HN -0.166 nan 8.270 nan 0.000 0.469 480 V N 5.712 125.548 119.914 -0.129 0.000 2.383 480 V HA 0.197 4.315 4.120 -0.004 0.000 0.275 480 V C -2.016 174.177 176.094 0.165 0.000 1.036 480 V CA -2.211 60.109 62.300 0.032 0.000 0.889 480 V CB 1.285 33.141 31.823 0.056 0.000 0.985 480 V HN 0.646 nan 8.190 nan 0.000 0.459 481 P HA 0.109 nan 4.420 nan 0.000 0.261 481 P C -0.140 177.186 177.300 0.044 0.000 1.173 481 P CA 0.398 63.560 63.100 0.103 0.000 0.760 481 P CB 0.491 32.202 31.700 0.017 0.000 0.783 482 R N 2.068 122.587 120.500 0.033 0.000 2.602 482 R HA 0.715 5.053 4.340 -0.004 0.000 0.237 482 R C 0.159 176.374 176.300 -0.141 0.000 1.219 482 R CA -0.996 55.076 56.100 -0.047 0.000 1.121 482 R CB 0.566 30.821 30.300 -0.075 0.000 1.408 482 R HN 0.434 nan 8.270 nan 0.000 0.559 483 A N 0.876 123.632 122.820 -0.108 0.000 2.445 483 A HA 0.256 4.574 4.320 -0.004 0.000 0.242 483 A C -0.597 176.971 177.584 -0.027 0.000 1.075 483 A CA -0.064 51.898 52.037 -0.125 0.000 0.777 483 A CB -0.036 18.947 19.000 -0.030 0.000 1.013 483 A HN 0.372 nan 8.150 nan 0.000 0.493 484 F N 2.352 122.266 119.950 -0.059 0.000 2.440 484 F HA 0.349 4.875 4.527 -0.002 0.000 0.323 484 F C -1.093 174.592 175.800 -0.192 0.000 1.192 484 F CA -1.731 56.205 58.000 -0.107 0.000 1.252 484 F CB 0.139 39.029 39.000 -0.183 0.000 1.214 484 F HN 0.424 nan 8.300 nan 0.000 0.578 485 P HA 0.249 nan 4.420 nan 0.000 0.333 485 P C -1.551 175.504 177.300 -0.409 0.000 1.315 485 P CA 0.090 63.178 63.100 -0.019 0.000 0.746 485 P CB 1.053 32.757 31.700 0.006 0.000 1.575 486 Y N -2.724 117.505 120.300 -0.119 0.000 2.615 486 Y HA 0.565 5.113 4.550 -0.004 0.000 0.341 486 Y C -0.461 175.288 175.900 -0.251 0.000 1.089 486 Y CA -0.962 57.057 58.100 -0.135 0.000 1.049 486 Y CB 1.182 39.609 38.460 -0.054 0.000 1.296 486 Y HN 0.036 nan 8.280 nan 0.000 0.470 487 L N 3.006 124.187 121.223 -0.069 0.000 2.372 487 L HA 0.836 5.174 4.340 -0.004 0.000 0.274 487 L C -1.092 175.705 176.870 -0.122 0.000 0.988 487 L CA -0.760 53.943 54.840 -0.229 0.000 0.833 487 L CB 1.224 43.095 42.059 -0.313 0.000 1.236 487 L HN 0.489 nan 8.230 nan 0.000 0.410 488 V N 1.048 120.858 119.914 -0.174 0.000 3.046 488 V HA 0.669 4.787 4.120 -0.004 0.000 0.316 488 V C -0.858 175.123 176.094 -0.187 0.000 1.104 488 V CA -0.798 61.468 62.300 -0.056 0.000 1.006 488 V CB 1.982 33.809 31.823 0.005 0.000 1.058 488 V HN 0.544 nan 8.190 nan 0.000 0.440 489 F N 1.652 121.627 119.950 0.042 0.000 2.449 489 F HA 0.614 5.138 4.527 -0.004 0.000 0.342 489 F C 1.386 177.223 175.800 0.063 0.000 1.127 489 F CA -0.731 57.313 58.000 0.072 0.000 0.975 489 F CB 2.180 41.241 39.000 0.102 0.000 1.146 489 F HN 0.732 nan 8.300 nan 0.000 0.444 490 R N 2.618 123.235 120.500 0.194 0.000 2.193 490 R HA 0.162 4.500 4.340 -0.004 0.000 0.213 490 R C -0.026 176.360 176.300 0.143 0.000 1.055 490 R CA 0.515 56.692 56.100 0.128 0.000 0.995 490 R CB 0.202 30.550 30.300 0.079 0.000 0.893 490 R HN 0.680 nan 8.270 nan 0.000 0.459 491 R N -0.437 120.190 120.500 0.211 0.000 2.710 491 R HA 0.388 4.725 4.340 -0.004 0.000 0.270 491 R C -1.366 175.051 176.300 0.196 0.000 1.021 491 R CA -1.012 55.180 56.100 0.153 0.000 0.889 491 R CB 1.275 31.631 30.300 0.093 0.000 1.243 491 R HN -0.157 nan 8.270 nan 0.000 0.464 492 E N 1.094 121.337 120.200 0.071 0.000 2.281 492 E HA 0.537 4.885 4.350 -0.004 0.000 0.257 492 E C -0.803 175.678 176.600 -0.199 0.000 0.971 492 E CA -1.122 55.287 56.400 0.015 0.000 0.839 492 E CB 1.761 31.464 29.700 0.005 0.000 1.238 492 E HN 0.408 nan 8.360 nan 0.000 0.412 493 R N 0.069 120.324 120.500 -0.409 0.000 2.912 493 R HA 0.224 4.562 4.340 -0.004 0.000 0.262 493 R C 0.707 176.857 176.300 -0.250 0.000 1.057 493 R CA -0.468 55.339 56.100 -0.489 0.000 0.981 493 R CB 0.995 30.636 30.300 -1.099 0.000 1.201 493 R HN 0.599 nan 8.270 nan 0.000 0.484 494 E N -0.022 120.066 120.200 -0.186 0.000 2.250 494 E HA 0.119 4.467 4.350 -0.004 0.000 0.192 494 E C -0.683 175.586 176.600 -0.551 0.000 0.986 494 E CA 0.628 56.842 56.400 -0.310 0.000 0.849 494 E CB 0.353 29.899 29.700 -0.258 0.000 0.797 494 E HN 0.302 nan 8.360 nan 0.000 0.482 495 F N 0.181 120.111 119.950 -0.033 0.000 2.578 495 F HA 0.195 4.719 4.527 -0.004 0.000 0.311 495 F C 0.642 176.504 175.800 0.103 0.000 1.094 495 F CA -0.906 57.113 58.000 0.031 0.000 0.923 495 F CB 1.495 40.513 39.000 0.030 0.000 1.230 495 F HN -0.190 nan 8.300 nan 0.000 0.450 496 L N 1.597 123.015 121.223 0.325 0.000 2.189 496 L HA -0.174 4.164 4.340 -0.004 0.000 0.214 496 L C 1.313 178.398 176.870 0.359 0.000 1.097 496 L CA 2.162 57.214 54.840 0.354 0.000 0.764 496 L CB -0.318 41.848 42.059 0.177 0.000 0.900 496 L HN 0.732 nan 8.230 nan 0.000 0.436 497 E N -0.225 120.140 120.200 0.275 0.000 2.427 497 E HA -0.096 4.252 4.350 -0.004 0.000 0.196 497 E C 1.191 177.895 176.600 0.173 0.000 1.028 497 E CA 0.599 57.117 56.400 0.197 0.000 0.864 497 E CB -0.010 29.768 29.700 0.130 0.000 0.813 497 E HN 0.469 nan 8.360 nan 0.000 0.514 498 D N -0.823 119.677 120.400 0.167 0.000 2.339 498 D HA -0.014 4.624 4.640 -0.004 0.000 0.217 498 D C -0.363 175.943 176.300 0.010 0.000 1.050 498 D CA 0.062 54.103 54.000 0.068 0.000 0.856 498 D CB -0.048 40.778 40.800 0.043 0.000 0.922 498 D HN 0.187 nan 8.370 nan 0.000 0.518 499 Y N 1.689 122.054 120.300 0.107 0.000 2.480 499 Y HA 0.107 4.655 4.550 -0.003 0.000 0.338 499 Y C 1.101 177.062 175.900 0.101 0.000 1.220 499 Y CA 0.425 58.595 58.100 0.117 0.000 1.430 499 Y CB 0.649 39.195 38.460 0.143 0.000 1.311 499 Y HN -0.215 nan 8.280 nan 0.000 0.575 500 E N 1.495 121.843 120.200 0.248 0.000 2.293 500 E HA 0.063 4.411 4.350 -0.004 0.000 0.270 500 E C 0.411 177.102 176.600 0.152 0.000 0.879 500 E CA -0.752 55.739 56.400 0.152 0.000 0.756 500 E CB 1.825 31.580 29.700 0.091 0.000 1.208 500 E HN 0.620 nan 8.360 nan 0.000 0.428 501 E N 2.493 122.737 120.200 0.074 0.000 2.208 501 E HA -0.212 4.136 4.350 -0.004 0.000 0.202 501 E C 1.375 178.026 176.600 0.083 0.000 1.014 501 E CA 1.861 58.284 56.400 0.039 0.000 0.819 501 E CB -0.122 29.548 29.700 -0.050 0.000 0.735 501 E HN 0.811 nan 8.360 nan 0.000 0.469 502 G N 0.031 108.878 108.800 0.078 0.000 2.744 502 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.211 502 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.211 502 G C 0.967 175.923 174.900 0.095 0.000 1.143 502 G CA 0.352 45.498 45.100 0.076 0.000 0.788 502 G HN 0.179 nan 8.290 nan 0.000 0.534 503 D N 0.459 120.948 120.400 0.149 0.000 2.317 503 D HA 0.045 4.682 4.640 -0.004 0.000 0.211 503 D C 1.466 177.863 176.300 0.162 0.000 0.966 503 D CA 0.512 54.644 54.000 0.219 0.000 0.876 503 D CB 0.108 41.139 40.800 0.385 0.000 0.927 503 D HN 0.497 nan 8.370 nan 0.000 0.519 504 M N -0.624 118.985 119.600 0.014 0.000 2.464 504 M HA 0.615 5.093 4.480 -0.004 0.000 0.308 504 M C -0.987 175.235 176.300 -0.129 0.000 1.127 504 M CA -0.853 54.297 55.300 -0.249 0.000 0.913 504 M CB 3.200 35.448 32.600 -0.587 0.000 1.689 504 M HN -0.372 nan 8.290 nan 0.000 0.445 505 E N 1.945 122.026 120.200 -0.197 0.000 2.210 505 E HA 0.586 4.933 4.350 -0.004 0.000 0.266 505 E C -1.780 174.643 176.600 -0.295 0.000 0.883 505 E CA -0.784 55.515 56.400 -0.169 0.000 0.761 505 E CB 2.425 32.074 29.700 -0.084 0.000 1.156 505 E HN 0.671 nan 8.360 nan 0.000 0.412 506 V N 6.240 125.910 119.914 -0.406 0.000 2.498 506 V HA 0.337 4.455 4.120 -0.004 0.000 0.279 506 V C 0.280 176.243 176.094 -0.218 0.000 1.048 506 V CA -0.272 61.725 62.300 -0.504 0.000 0.967 506 V CB 0.489 31.806 31.823 -0.843 0.000 0.988 506 V HN 0.589 nan 8.190 nan 0.000 0.473 507 I N 0.631 121.135 120.570 -0.110 0.000 2.740 507 I HA 0.657 4.824 4.170 -0.004 0.000 0.303 507 I C -0.104 176.074 176.117 0.100 0.000 1.044 507 I CA -0.831 60.471 61.300 0.002 0.000 1.064 507 I CB 2.015 40.018 38.000 0.004 0.000 1.249 507 I HN 0.524 nan 8.210 nan 0.000 0.433 508 D N 1.814 122.277 120.400 0.105 0.000 2.800 508 D HA -0.285 4.353 4.640 -0.004 0.000 0.232 508 D C -0.758 175.662 176.300 0.200 0.000 1.137 508 D CA 1.108 55.193 54.000 0.141 0.000 0.718 508 D CB -1.230 39.683 40.800 0.189 0.000 1.084 508 D HN 0.764 nan 8.370 nan 0.000 0.432 509 Y N 0.142 120.446 120.300 0.008 0.000 2.452 509 Y HA 0.385 4.933 4.550 -0.004 0.000 0.348 509 Y C 0.232 176.135 175.900 0.005 0.000 0.985 509 Y CA -0.485 57.614 58.100 -0.002 0.000 1.214 509 Y CB 0.707 39.144 38.460 -0.037 0.000 1.136 509 Y HN 0.098 nan 8.280 nan 0.000 0.523 510 A N 9.211 131.953 122.820 -0.130 0.000 3.105 510 A HA 0.386 4.703 4.320 -0.004 0.000 0.336 510 A C -2.811 174.558 177.584 -0.358 0.000 1.042 510 A CA -1.447 50.459 52.037 -0.219 0.000 0.851 510 A CB -0.250 18.691 19.000 -0.098 0.000 1.068 510 A HN 0.567 nan 8.150 nan 0.000 0.477 511 P HA 0.253 nan 4.420 nan 0.000 0.276 511 P C -0.676 176.478 177.300 -0.243 0.000 1.252 511 P CA -0.095 62.757 63.100 -0.413 0.000 0.802 511 P CB 0.678 32.020 31.700 -0.597 0.000 1.035 512 Y N 0.936 121.187 120.300 -0.082 0.000 2.357 512 Y HA 0.147 4.694 4.550 -0.004 0.000 0.340 512 Y C -0.872 175.008 175.900 -0.033 0.000 1.260 512 Y CA -1.265 56.814 58.100 -0.035 0.000 1.425 512 Y CB -0.784 37.674 38.460 -0.004 0.000 1.326 512 Y HN 0.359 nan 8.280 nan 0.000 0.580 513 P HA 0.022 nan 4.420 nan 0.000 0.271 513 P C -2.545 174.800 177.300 0.076 0.000 1.238 513 P CA -0.927 62.223 63.100 0.083 0.000 0.794 513 P CB -0.190 31.555 31.700 0.077 0.000 0.959 514 P HA 0.175 nan 4.420 nan 0.000 0.267 514 P C -0.267 177.045 177.300 0.021 0.000 1.201 514 P CA 0.651 63.769 63.100 0.030 0.000 0.775 514 P CB 0.273 31.982 31.700 0.016 0.000 0.854 515 I N 0.899 121.475 120.570 0.009 0.000 2.498 515 I HA 0.097 4.265 4.170 -0.004 0.000 0.290 515 I C 0.466 176.572 176.117 -0.020 0.000 1.032 515 I CA -0.642 60.655 61.300 -0.004 0.000 1.073 515 I CB 2.003 40.000 38.000 -0.006 0.000 1.251 515 I HN 0.270 nan 8.210 nan 0.000 0.426 516 S N 5.927 121.614 115.700 -0.021 0.000 3.305 516 S HA 0.102 4.570 4.470 -0.004 0.000 0.248 516 S C 0.304 174.874 174.600 -0.049 0.000 1.288 516 S CA -0.319 57.863 58.200 -0.029 0.000 1.249 516 S CB -0.509 62.681 63.200 -0.018 0.000 1.116 516 S HN 0.617 nan 8.310 nan 0.000 0.465 517 M N 0.000 119.554 119.600 -0.077 0.000 2.572 517 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 517 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 517 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 517 M HN 0.000 nan 8.290 nan 0.000 0.411