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 2pwd_1_B DATA FIRST_RESID 1 DATA SEQUENCE KPGAPWWKSA VFYQVYPRSF KDTNGDGIGD FKGLTEKLDY LKGLGIDAIW DATA SEQUENCE INPHYASPNT DNGYDISDYR EVMKEYGTME DFDRLMAELK KRGMRLMVDV DATA SEQUENCE VINHSSDQHE WFKSSRASKD NPYRDYYFWR DGKDGHEPNN YPSFFGGSAW DATA SEQUENCE EKDPVTGQYY LHYFGRQQPD LNWDTPKLRE ELYAMLRFWL DKGVSGMRFD DATA SEQUENCE TVATYSKTPG FPDLTPEQMK NFAEAYTQGP NLHRYLQEMH EKVFDHYDAV DATA SEQUENCE TAGEIFGAPL NQVPLFIDSR RKELDMAFTF DLIRYDRALD RWHTIPRTLA DATA SEQUENCE DFRQTIDKVD AIAGEYGWNT FFLGNHDNPR AVSHFGDDRP QWREASAKAL DATA SEQUENCE ATVTLTQRGT PFIFQGDELG MTNYPFKTLQ DFDDIEVKGF FQDYVETGKA DATA SEQUENCE TAEELLTNVA LTSRDNARTP FQWDDSANAG FTTGKPWLKV NPNYTEINAA DATA SEQUENCE REIGDPKSVY SFYRNLISIR HETPALSTGS YRDIDPSNAD VYAYTRSQDG DATA SEQUENCE ETYLVVVNFK AEPRSFTLPD GMHIAETLIE SSSPAAPAAG AASLELQPWQ DATA SEQUENCE SGIYKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.589 176.600 -0.018 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 1 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 2 P HA 0.460 nan 4.420 nan 0.000 0.267 2 P C 0.599 177.868 177.300 -0.051 0.000 1.200 2 P CA 0.173 63.255 63.100 -0.030 0.000 0.772 2 P CB 1.123 32.806 31.700 -0.029 0.000 0.855 3 G N 0.566 109.331 108.800 -0.058 0.000 2.400 3 G HA2 0.540 4.500 3.960 -0.000 0.000 0.301 3 G HA3 0.540 4.500 3.960 -0.000 0.000 0.301 3 G C -0.610 174.204 174.900 -0.142 0.000 1.154 3 G CA -0.505 44.546 45.100 -0.082 0.000 0.852 3 G HN 0.737 nan 8.290 nan 0.000 0.511 4 A N 2.366 125.068 122.820 -0.197 0.000 2.371 4 A HA 0.650 4.970 4.320 -0.000 0.000 0.257 4 A C -1.812 175.526 177.584 -0.412 0.000 1.089 4 A CA -0.934 50.894 52.037 -0.347 0.000 0.794 4 A CB -0.067 18.696 19.000 -0.396 0.000 1.029 4 A HN 0.546 nan 8.150 nan 0.000 0.488 5 P HA -0.060 nan 4.420 nan 0.000 0.267 5 P C 1.090 177.970 177.300 -0.700 0.000 1.201 5 P CA -0.228 62.409 63.100 -0.772 0.000 0.775 5 P CB 0.281 31.052 31.700 -1.548 0.000 0.854 6 W N 3.651 124.766 121.300 -0.309 0.000 2.331 6 W HA -0.163 4.497 4.660 -0.000 0.000 0.291 6 W C 1.338 177.853 176.519 -0.007 0.000 1.214 6 W CA 1.106 58.385 57.345 -0.110 0.000 1.228 6 W CB -1.503 27.972 29.460 0.025 0.000 1.135 6 W HN 0.517 nan 8.180 nan 0.000 0.537 7 W N 1.664 122.320 121.300 -1.074 0.000 2.465 7 W HA 0.044 4.704 4.660 0.000 0.000 0.268 7 W C 1.536 177.893 176.519 -0.270 0.000 1.242 7 W CA 0.797 57.620 57.345 -0.870 0.000 1.248 7 W CB -1.323 27.484 29.460 -1.088 0.000 1.118 7 W HN -0.029 nan 8.180 nan 0.000 0.587 8 K N 1.223 121.258 120.400 -0.607 0.000 2.288 8 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 8 K C 1.903 178.473 176.600 -0.050 0.000 1.048 8 K CA 1.627 57.575 56.287 -0.564 0.000 0.956 8 K CB -0.106 31.571 32.500 -1.371 0.000 0.746 8 K HN 0.115 nan 8.250 nan 0.000 0.461 9 S N -0.629 115.058 115.700 -0.022 0.000 2.578 9 S HA 0.319 4.789 4.470 -0.000 0.000 0.231 9 S C 0.462 175.206 174.600 0.241 0.000 0.994 9 S CA -0.720 57.550 58.200 0.115 0.000 0.956 9 S CB 0.554 63.780 63.200 0.044 0.000 0.870 9 S HN 0.157 nan 8.310 nan 0.000 0.494 10 A N 1.210 124.214 122.820 0.306 0.000 2.286 10 A HA 0.722 5.042 4.320 -0.000 0.000 0.286 10 A C -0.253 177.562 177.584 0.385 0.000 1.097 10 A CA -0.518 51.742 52.037 0.371 0.000 0.821 10 A CB 0.758 20.027 19.000 0.448 0.000 1.076 10 A HN 0.388 nan 8.150 nan 0.000 0.490 11 V N 1.852 121.954 119.914 0.314 0.000 2.384 11 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 11 V C -0.926 175.282 176.094 0.189 0.000 1.020 11 V CA -0.142 62.314 62.300 0.261 0.000 0.850 11 V CB 0.719 32.641 31.823 0.164 0.000 0.987 11 V HN 0.700 nan 8.190 nan 0.000 0.436 12 F N 3.803 123.709 119.950 -0.074 0.000 2.432 12 F HA 0.582 5.108 4.527 -0.000 0.000 0.329 12 F C -0.345 175.511 175.800 0.092 0.000 1.076 12 F CA -0.651 57.253 58.000 -0.160 0.000 1.018 12 F CB 1.441 39.843 39.000 -0.998 0.000 1.201 12 F HN 0.448 nan 8.300 nan 0.000 0.489 13 Y N 2.243 122.694 120.300 0.251 0.000 2.361 13 Y HA 0.312 4.861 4.550 -0.000 0.000 0.337 13 Y C -0.639 175.446 175.900 0.308 0.000 0.965 13 Y CA -0.821 57.428 58.100 0.249 0.000 1.091 13 Y CB 1.289 39.823 38.460 0.123 0.000 1.182 13 Y HN 0.561 nan 8.280 nan 0.000 0.450 14 Q N 5.371 125.286 119.800 0.190 0.000 2.278 14 Q HA 0.597 4.937 4.340 -0.000 0.000 0.257 14 Q C -1.783 174.134 176.000 -0.138 0.000 0.928 14 Q CA -0.641 55.246 55.803 0.140 0.000 0.932 14 Q CB 1.203 30.067 28.738 0.209 0.000 1.221 14 Q HN 0.622 nan 8.270 nan 0.000 0.434 15 V N 5.039 124.864 119.914 -0.148 0.000 2.417 15 V HA 0.183 4.303 4.120 -0.000 0.000 0.291 15 V C -1.068 174.923 176.094 -0.172 0.000 1.024 15 V CA -0.704 61.446 62.300 -0.251 0.000 0.861 15 V CB 1.238 32.812 31.823 -0.415 0.000 0.985 15 V HN 0.717 nan 8.190 nan 0.000 0.436 16 Y N 8.364 128.558 120.300 -0.176 0.000 2.700 16 Y HA 0.390 4.940 4.550 -0.000 0.000 0.333 16 Y C -1.818 174.066 175.900 -0.027 0.000 1.036 16 Y CA -2.654 55.413 58.100 -0.053 0.000 1.287 16 Y CB 1.394 39.956 38.460 0.170 0.000 1.132 16 Y HN 0.522 nan 8.280 nan 0.000 0.510 17 P HA -0.318 nan 4.420 nan 0.000 0.217 17 P C 1.537 178.649 177.300 -0.313 0.000 1.162 17 P CA 2.151 64.973 63.100 -0.463 0.000 0.901 17 P CB 0.168 31.195 31.700 -1.121 0.000 0.793 18 R N -0.476 119.783 120.500 -0.402 0.000 2.154 18 R HA -0.122 4.218 4.340 -0.000 0.000 0.248 18 R C 0.914 177.378 176.300 0.273 0.000 1.155 18 R CA 1.916 57.920 56.100 -0.161 0.000 0.979 18 R CB -0.397 29.599 30.300 -0.506 0.000 0.869 18 R HN 0.157 nan 8.270 nan 0.000 0.452 19 S N -0.770 115.184 115.700 0.423 0.000 2.663 19 S HA 0.120 4.590 4.470 -0.000 0.000 0.243 19 S C 0.081 174.973 174.600 0.486 0.000 1.009 19 S CA -0.667 57.828 58.200 0.491 0.000 0.988 19 S CB 0.297 63.845 63.200 0.579 0.000 0.896 19 S HN 0.230 nan 8.310 nan 0.000 0.502 20 F N 2.725 122.925 119.950 0.416 0.000 2.202 20 F HA 0.504 5.031 4.527 -0.000 0.000 0.279 20 F C 0.460 176.696 175.800 0.726 0.000 1.077 20 F CA 0.716 58.962 58.000 0.409 0.000 1.193 20 F CB 0.283 39.402 39.000 0.199 0.000 1.090 20 F HN -0.041 nan 8.300 nan 0.000 0.516 21 K N 0.713 121.404 120.400 0.485 0.000 2.588 21 K HA 0.225 4.545 4.320 -0.000 0.000 0.250 21 K C -2.098 174.425 176.600 -0.128 0.000 0.972 21 K CA -0.535 55.820 56.287 0.113 0.000 0.821 21 K CB 1.035 33.387 32.500 -0.246 0.000 1.249 21 K HN 0.081 nan 8.250 nan 0.000 0.442 22 D N 1.675 121.768 120.400 -0.513 0.000 2.177 22 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 22 D C 0.122 176.234 176.300 -0.314 0.000 1.063 22 D CA -0.266 53.466 54.000 -0.448 0.000 0.867 22 D CB 1.504 41.867 40.800 -0.727 0.000 1.168 22 D HN 0.603 nan 8.370 nan 0.000 0.445 23 T N -0.235 114.202 114.554 -0.195 0.000 3.091 23 T HA 0.109 4.459 4.350 -0.000 0.000 0.277 23 T C 0.608 175.241 174.700 -0.112 0.000 0.996 23 T CA -0.475 61.533 62.100 -0.154 0.000 0.897 23 T CB -0.230 68.568 68.868 -0.118 0.000 1.109 23 T HN 0.416 nan 8.240 nan 0.000 0.534 24 N N 0.754 119.392 118.700 -0.103 0.000 2.240 24 N HA 0.229 4.969 4.740 -0.000 0.000 0.240 24 N C 1.306 176.776 175.510 -0.066 0.000 1.277 24 N CA 0.174 53.183 53.050 -0.070 0.000 0.873 24 N CB 0.092 38.553 38.487 -0.044 0.000 1.222 24 N HN 0.443 nan 8.380 nan 0.000 0.507 25 G N 2.069 110.814 108.800 -0.093 0.000 2.187 25 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.261 25 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.261 25 G C 0.350 175.229 174.900 -0.035 0.000 1.000 25 G CA 0.766 45.823 45.100 -0.072 0.000 0.718 25 G HN 0.655 nan 8.290 nan 0.000 0.519 26 D N -0.498 119.886 120.400 -0.027 0.000 2.339 26 D HA 0.333 4.973 4.640 -0.000 0.000 0.217 26 D C 1.779 178.117 176.300 0.064 0.000 1.050 26 D CA 0.562 54.570 54.000 0.013 0.000 0.856 26 D CB -0.598 40.207 40.800 0.008 0.000 0.922 26 D HN 1.520 nan 8.370 nan 0.000 0.518 27 G N 0.335 109.170 108.800 0.058 0.000 2.159 27 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 27 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 27 G C 0.074 175.227 174.900 0.422 0.000 0.977 27 G CA 0.312 45.538 45.100 0.209 0.000 0.652 27 G HN 0.451 nan 8.290 nan 0.000 0.531 28 I N 0.943 121.650 120.570 0.229 0.000 2.498 28 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 28 I C 1.124 177.336 176.117 0.158 0.000 1.032 28 I CA -0.727 60.735 61.300 0.271 0.000 1.073 28 I CB 1.896 39.943 38.000 0.078 0.000 1.251 28 I HN 0.134 nan 8.210 nan 0.000 0.426 29 G N 3.552 112.538 108.800 0.309 0.000 2.614 29 G HA2 0.386 4.346 3.960 -0.000 0.000 0.239 29 G HA3 0.386 4.346 3.960 -0.000 0.000 0.239 29 G C -0.915 173.943 174.900 -0.069 0.000 1.240 29 G CA 0.053 45.241 45.100 0.147 0.000 0.842 29 G HN 0.790 nan 8.290 nan 0.000 0.584 30 D N -1.611 118.711 120.400 -0.131 0.000 2.643 30 D HA 0.383 5.023 4.640 -0.000 0.000 0.283 30 D C 0.325 176.526 176.300 -0.165 0.000 1.242 30 D CA -0.839 53.025 54.000 -0.226 0.000 0.863 30 D CB 0.363 41.120 40.800 -0.072 0.000 1.382 30 D HN 0.146 nan 8.370 nan 0.000 0.444 31 F N 0.258 120.183 119.950 -0.043 0.000 2.126 31 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 31 F C 2.184 177.966 175.800 -0.031 0.000 1.096 31 F CA 1.078 59.058 58.000 -0.033 0.000 1.255 31 F CB -0.641 38.383 39.000 0.041 0.000 0.997 31 F HN 0.299 nan 8.300 nan 0.000 0.479 32 K N -0.188 120.315 120.400 0.171 0.000 2.103 32 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 32 K C 2.431 179.035 176.600 0.006 0.000 1.048 32 K CA 1.184 57.509 56.287 0.064 0.000 0.930 32 K CB -0.846 31.673 32.500 0.031 0.000 0.716 32 K HN 0.385 nan 8.250 nan 0.000 0.444 33 G N 1.390 110.185 108.800 -0.009 0.000 2.402 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 33 G C 1.407 176.325 174.900 0.029 0.000 1.162 33 G CA 0.322 45.386 45.100 -0.061 0.000 0.777 33 G HN 0.154 nan 8.290 nan 0.000 0.539 34 L N 1.161 122.478 121.223 0.157 0.000 2.046 34 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 34 L C 2.801 179.741 176.870 0.117 0.000 1.077 34 L CA 2.585 57.578 54.840 0.254 0.000 0.747 34 L CB -1.119 41.024 42.059 0.139 0.000 0.896 34 L HN 0.167 nan 8.230 nan 0.000 0.432 35 T N -0.416 114.168 114.554 0.051 0.000 2.720 35 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 35 T C 1.681 176.367 174.700 -0.024 0.000 1.037 35 T CA 1.748 63.846 62.100 -0.004 0.000 1.144 35 T CB -0.277 68.580 68.868 -0.018 0.000 0.864 35 T HN 0.472 nan 8.240 nan 0.000 0.444 36 E N 0.435 120.604 120.200 -0.051 0.000 2.265 36 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 36 E C 1.540 178.064 176.600 -0.126 0.000 0.996 36 E CA 0.647 56.983 56.400 -0.107 0.000 0.832 36 E CB 0.135 29.733 29.700 -0.171 0.000 0.756 36 E HN 0.210 nan 8.360 nan 0.000 0.491 37 K N 0.253 120.608 120.400 -0.076 0.000 2.397 37 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 37 K C 1.524 178.205 176.600 0.134 0.000 1.022 37 K CA -0.013 56.262 56.287 -0.020 0.000 1.141 37 K CB 0.432 32.903 32.500 -0.048 0.000 0.857 37 K HN 0.179 nan 8.250 nan 0.000 0.514 38 L N 0.641 121.899 121.223 0.058 0.000 2.131 38 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 38 L C 1.392 178.277 176.870 0.025 0.000 1.092 38 L CA 1.143 55.999 54.840 0.028 0.000 0.759 38 L CB -0.278 41.769 42.059 -0.019 0.000 0.903 38 L HN 0.097 nan 8.230 nan 0.000 0.435 39 D N -0.806 119.616 120.400 0.036 0.000 2.178 39 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 39 D C 1.869 178.216 176.300 0.079 0.000 0.974 39 D CA 1.036 55.058 54.000 0.036 0.000 0.841 39 D CB -0.089 40.728 40.800 0.028 0.000 0.953 39 D HN 0.323 nan 8.370 nan 0.000 0.478 40 Y N 1.626 121.942 120.300 0.026 0.000 2.145 40 Y HA -0.156 4.393 4.550 -0.000 0.000 0.286 40 Y C 2.120 178.077 175.900 0.096 0.000 1.145 40 Y CA 1.380 59.535 58.100 0.092 0.000 1.148 40 Y CB -0.505 38.047 38.460 0.153 0.000 0.981 40 Y HN -0.107 nan 8.280 nan 0.000 0.507 41 L N 0.109 121.268 121.223 -0.107 0.000 2.056 41 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 41 L C 2.478 179.232 176.870 -0.194 0.000 1.078 41 L CA 1.742 56.405 54.840 -0.295 0.000 0.749 41 L CB -0.615 41.296 42.059 -0.247 0.000 0.901 41 L HN 0.126 nan 8.230 nan 0.000 0.433 42 K N 0.893 121.235 120.400 -0.098 0.000 2.097 42 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 42 K C 1.938 178.512 176.600 -0.044 0.000 1.049 42 K CA 1.547 57.798 56.287 -0.060 0.000 0.933 42 K CB -0.695 31.782 32.500 -0.038 0.000 0.717 42 K HN 0.200 nan 8.250 nan 0.000 0.442 43 G N 0.594 109.370 108.800 -0.040 0.000 2.432 43 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 43 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 43 G C 1.353 176.252 174.900 -0.000 0.000 1.135 43 G CA 0.835 45.941 45.100 0.009 0.000 0.767 43 G HN 0.343 nan 8.290 nan 0.000 0.550 44 L N 0.679 121.846 121.223 -0.094 0.000 2.201 44 L HA 0.269 4.609 4.340 -0.000 0.000 0.212 44 L C 1.937 178.762 176.870 -0.075 0.000 1.105 44 L CA 1.977 56.734 54.840 -0.138 0.000 0.775 44 L CB -0.180 41.745 42.059 -0.224 0.000 0.913 44 L HN 0.474 nan 8.230 nan 0.000 0.440 45 G N -1.296 107.489 108.800 -0.025 0.000 2.159 45 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.170 45 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.170 45 G C 0.087 175.063 174.900 0.127 0.000 1.007 45 G CA -0.066 45.074 45.100 0.066 0.000 0.672 45 G HN 0.145 nan 8.290 nan 0.000 0.507 46 I N 1.815 122.409 120.570 0.040 0.000 2.618 46 I HA 0.191 4.360 4.170 -0.000 0.000 0.284 46 I C 0.840 176.969 176.117 0.020 0.000 1.146 46 I CA -0.054 61.276 61.300 0.049 0.000 1.425 46 I CB 0.788 38.776 38.000 -0.020 0.000 1.383 46 I HN 0.079 nan 8.210 nan 0.000 0.562 47 D N 4.484 124.894 120.400 0.018 0.000 2.277 47 D HA 0.216 4.856 4.640 -0.000 0.000 0.209 47 D C 0.530 176.720 176.300 -0.183 0.000 0.970 47 D CA 0.687 54.655 54.000 -0.053 0.000 0.874 47 D CB 0.935 41.752 40.800 0.028 0.000 0.982 47 D HN 0.620 nan 8.370 nan 0.000 0.504 48 A N 0.500 123.137 122.820 -0.305 0.000 2.574 48 A HA 0.549 4.869 4.320 -0.000 0.000 0.297 48 A C -1.434 176.040 177.584 -0.182 0.000 1.062 48 A CA -0.587 51.206 52.037 -0.407 0.000 0.686 48 A CB 1.679 20.119 19.000 -0.933 0.000 1.285 48 A HN -0.075 nan 8.150 nan 0.000 0.403 49 I N 0.899 121.500 120.570 0.052 0.000 2.441 49 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 49 I C -0.935 175.474 176.117 0.487 0.000 0.994 49 I CA -0.468 60.982 61.300 0.250 0.000 1.144 49 I CB 1.565 39.627 38.000 0.103 0.000 1.314 49 I HN 0.859 nan 8.210 nan 0.000 0.445 50 W N 9.044 130.600 121.300 0.426 0.000 2.417 50 W HA 0.669 5.329 4.660 -0.000 0.000 0.315 50 W C -1.000 175.676 176.519 0.262 0.000 1.045 50 W CA -1.731 55.875 57.345 0.434 0.000 1.221 50 W CB 0.666 30.503 29.460 0.629 0.000 1.309 50 W HN 0.392 nan 8.180 nan 0.000 0.453 51 I N 3.466 124.156 120.570 0.200 0.000 2.412 51 I HA 0.520 4.690 4.170 -0.000 0.000 0.296 51 I C 0.142 176.179 176.117 -0.134 0.000 0.987 51 I CA -0.889 60.356 61.300 -0.093 0.000 1.180 51 I CB 1.254 39.256 38.000 0.004 0.000 1.340 51 I HN 0.383 nan 8.210 nan 0.000 0.455 52 N N 5.265 123.788 118.700 -0.294 0.000 2.326 52 N HA 0.225 4.965 4.740 -0.000 0.000 0.239 52 N C -2.534 172.934 175.510 -0.071 0.000 1.301 52 N CA -0.584 52.354 53.050 -0.187 0.000 0.909 52 N CB -0.164 38.187 38.487 -0.227 0.000 1.156 52 N HN 0.503 nan 8.380 nan 0.000 0.462 53 P HA -0.119 nan 4.420 nan 0.000 0.259 53 P C -0.472 176.752 177.300 -0.126 0.000 1.155 53 P CA 0.917 63.918 63.100 -0.165 0.000 0.759 53 P CB 0.082 31.535 31.700 -0.411 0.000 0.753 54 H N 1.866 120.659 119.070 -0.461 0.000 2.662 54 H HA 0.206 4.762 4.556 -0.000 0.000 0.268 54 H C -0.447 174.610 175.328 -0.453 0.000 1.152 54 H CA -0.372 55.530 56.048 -0.244 0.000 1.072 54 H CB -0.532 29.262 29.762 0.054 0.000 1.660 54 H HN 0.306 nan 8.280 nan 0.000 0.584 55 Y N 1.305 121.294 120.300 -0.517 0.000 2.458 55 Y HA 0.549 5.099 4.550 -0.000 0.000 0.322 55 Y C 0.924 176.634 175.900 -0.318 0.000 1.259 55 Y CA -0.894 56.958 58.100 -0.413 0.000 1.302 55 Y CB 0.563 38.763 38.460 -0.433 0.000 1.314 55 Y HN 0.193 nan 8.280 nan 0.000 0.509 56 A N 1.405 124.179 122.820 -0.075 0.000 2.566 56 A HA 0.384 4.704 4.320 -0.000 0.000 0.245 56 A C 0.290 177.759 177.584 -0.192 0.000 1.056 56 A CA 0.719 52.667 52.037 -0.149 0.000 0.757 56 A CB -0.500 18.416 19.000 -0.139 0.000 0.979 56 A HN 0.634 nan 8.150 nan 0.000 0.508 57 S N 2.586 118.164 115.700 -0.204 0.000 2.542 57 S HA 0.618 5.088 4.470 -0.000 0.000 0.276 57 S C -2.680 171.823 174.600 -0.162 0.000 1.148 57 S CA -0.793 57.297 58.200 -0.184 0.000 0.886 57 S CB 1.581 64.665 63.200 -0.195 0.000 1.109 57 S HN 0.300 nan 8.310 nan 0.000 0.458 58 P HA 0.220 nan 4.420 nan 0.000 0.237 58 P C -0.176 177.067 177.300 -0.094 0.000 1.178 58 P CA 0.329 63.371 63.100 -0.097 0.000 0.766 58 P CB -0.133 31.526 31.700 -0.068 0.000 0.876 59 N N -1.518 117.119 118.700 -0.106 0.000 2.754 59 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 59 N C 0.819 176.302 175.510 -0.045 0.000 1.093 59 N CA 1.425 54.415 53.050 -0.101 0.000 0.699 59 N CB -1.750 36.641 38.487 -0.160 0.000 1.016 59 N HN 0.321 nan 8.380 nan 0.000 0.552 60 T N -4.207 110.339 114.554 -0.014 0.000 2.995 60 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 60 T C 0.827 175.540 174.700 0.022 0.000 1.091 60 T CA 1.369 63.471 62.100 0.004 0.000 1.128 60 T CB 0.281 69.159 68.868 0.016 0.000 0.891 60 T HN 0.138 nan 8.240 nan 0.000 0.492 61 D N 1.106 121.548 120.400 0.070 0.000 2.895 61 D HA 0.188 4.828 4.640 -0.000 0.000 0.350 61 D C -0.630 175.791 176.300 0.203 0.000 1.389 61 D CA -0.691 53.391 54.000 0.136 0.000 0.812 61 D CB -1.357 39.600 40.800 0.262 0.000 1.164 61 D HN 0.393 nan 8.370 nan 0.000 0.455 62 N N 0.540 119.290 118.700 0.083 0.000 2.669 62 N HA -0.246 4.494 4.740 -0.000 0.000 0.266 62 N C 0.911 176.416 175.510 -0.008 0.000 1.024 62 N CA 0.477 53.536 53.050 0.016 0.000 0.766 62 N CB -0.621 37.930 38.487 0.108 0.000 0.898 62 N HN 0.542 nan 8.380 nan 0.000 0.548 63 G N -1.025 107.718 108.800 -0.096 0.000 2.258 63 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.233 63 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.233 63 G C 0.358 175.137 174.900 -0.202 0.000 1.006 63 G CA 0.278 45.252 45.100 -0.210 0.000 0.620 63 G HN 0.494 nan 8.290 nan 0.000 0.511 64 Y N 2.670 123.008 120.300 0.063 0.000 2.529 64 Y HA 0.256 4.806 4.550 -0.000 0.000 0.290 64 Y C 0.862 176.849 175.900 0.145 0.000 1.177 64 Y CA 0.751 58.920 58.100 0.116 0.000 1.305 64 Y CB 0.455 39.004 38.460 0.148 0.000 1.047 64 Y HN 0.413 nan 8.280 nan 0.000 0.522 65 D N 0.220 120.713 120.400 0.155 0.000 2.462 65 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 65 D C -0.469 175.810 176.300 -0.034 0.000 1.117 65 D CA -0.144 53.924 54.000 0.114 0.000 0.900 65 D CB 0.403 41.259 40.800 0.093 0.000 1.039 65 D HN 0.140 nan 8.370 nan 0.000 0.516 66 I N 1.533 122.033 120.570 -0.117 0.000 2.342 66 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 66 I C 1.517 177.446 176.117 -0.313 0.000 1.010 66 I CA -0.344 60.761 61.300 -0.324 0.000 1.308 66 I CB 1.538 39.125 38.000 -0.688 0.000 1.400 66 I HN 0.341 nan 8.210 nan 0.000 0.488 67 S N 2.459 117.984 115.700 -0.290 0.000 2.517 67 S HA 0.120 4.590 4.470 -0.000 0.000 0.214 67 S C 0.258 174.530 174.600 -0.547 0.000 0.991 67 S CA -0.151 57.869 58.200 -0.300 0.000 0.906 67 S CB 0.183 63.245 63.200 -0.231 0.000 0.789 67 S HN 0.717 nan 8.310 nan 0.000 0.513 68 D N -0.454 119.654 120.400 -0.487 0.000 2.591 68 D HA 0.214 4.854 4.640 -0.000 0.000 0.222 68 D C -0.816 175.315 176.300 -0.282 0.000 1.360 68 D CA -0.477 53.253 54.000 -0.449 0.000 0.967 68 D CB 0.604 41.214 40.800 -0.318 0.000 1.456 68 D HN 0.002 nan 8.370 nan 0.000 0.588 69 Y N 1.900 122.123 120.300 -0.127 0.000 2.571 69 Y HA 0.094 4.644 4.550 -0.000 0.000 0.294 69 Y C 1.912 177.952 175.900 0.234 0.000 1.141 69 Y CA 0.775 58.842 58.100 -0.055 0.000 1.308 69 Y CB 0.352 38.756 38.460 -0.092 0.000 1.002 69 Y HN 0.179 nan 8.280 nan 0.000 0.551 70 R N 0.027 120.597 120.500 0.118 0.000 2.546 70 R HA 0.147 4.487 4.340 -0.000 0.000 0.320 70 R C -0.471 175.869 176.300 0.067 0.000 1.021 70 R CA 0.076 56.101 56.100 -0.125 0.000 1.088 70 R CB 0.456 30.238 30.300 -0.863 0.000 1.278 70 R HN 0.047 nan 8.270 nan 0.000 0.557 71 E N 1.231 121.553 120.200 0.203 0.000 2.288 71 E HA 0.193 4.543 4.350 -0.000 0.000 0.268 71 E C -0.307 176.424 176.600 0.218 0.000 0.885 71 E CA -0.774 55.720 56.400 0.157 0.000 0.767 71 E CB 2.554 32.266 29.700 0.019 0.000 1.220 71 E HN -0.058 nan 8.360 nan 0.000 0.427 72 V N -0.747 119.298 119.914 0.219 0.000 3.083 72 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 72 V C 0.693 176.824 176.094 0.062 0.000 1.077 72 V CA -0.893 61.532 62.300 0.210 0.000 1.073 72 V CB 0.962 33.058 31.823 0.455 0.000 1.081 72 V HN 0.761 nan 8.190 nan 0.000 0.474 73 M N 3.024 122.582 119.600 -0.070 0.000 2.238 73 M HA 0.263 4.743 4.480 -0.000 0.000 0.350 73 M C 1.511 177.687 176.300 -0.206 0.000 1.321 73 M CA 0.598 55.731 55.300 -0.278 0.000 1.097 73 M CB 1.160 33.344 32.600 -0.693 0.000 1.713 73 M HN 1.120 nan 8.290 nan 0.000 0.455 74 K N 3.788 124.088 120.400 -0.168 0.000 2.074 74 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 74 K C 1.334 177.866 176.600 -0.114 0.000 1.048 74 K CA 2.491 58.718 56.287 -0.100 0.000 0.926 74 K CB -1.031 31.413 32.500 -0.094 0.000 0.713 74 K HN 0.860 nan 8.250 nan 0.000 0.444 75 E N -0.752 119.321 120.200 -0.212 0.000 2.204 75 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 75 E C 1.813 178.393 176.600 -0.034 0.000 0.990 75 E CA 1.149 57.457 56.400 -0.154 0.000 0.821 75 E CB -0.190 29.372 29.700 -0.230 0.000 0.750 75 E HN 0.750 nan 8.360 nan 0.000 0.477 76 Y N -0.889 119.219 120.300 -0.321 0.000 2.519 76 Y HA 0.324 4.874 4.550 0.000 0.000 0.287 76 Y C 1.444 177.126 175.900 -0.364 0.000 1.128 76 Y CA 0.653 58.391 58.100 -0.604 0.000 1.282 76 Y CB 0.049 37.738 38.460 -1.285 0.000 1.027 76 Y HN 0.047 nan 8.280 nan 0.000 0.551 77 G N -0.544 108.317 108.800 0.102 0.000 2.247 77 G HA2 0.138 4.097 3.960 -0.000 0.000 0.229 77 G HA3 0.138 4.097 3.960 -0.000 0.000 0.229 77 G C -0.565 174.513 174.900 0.296 0.000 1.345 77 G CA -0.398 44.858 45.100 0.260 0.000 1.100 77 G HN 0.248 nan 8.290 nan 0.000 0.473 78 T N -2.677 112.070 114.554 0.320 0.000 2.910 78 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 78 T C 1.361 176.219 174.700 0.263 0.000 1.050 78 T CA 0.455 62.697 62.100 0.235 0.000 1.011 78 T CB 1.780 70.736 68.868 0.147 0.000 1.195 78 T HN 1.077 nan 8.240 nan 0.000 0.540 79 M N 0.491 120.214 119.600 0.205 0.000 2.202 79 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 79 M C 2.106 178.510 176.300 0.174 0.000 1.063 79 M CA 1.798 57.222 55.300 0.206 0.000 1.097 79 M CB -0.973 31.721 32.600 0.157 0.000 1.382 79 M HN 0.889 nan 8.290 nan 0.000 0.413 80 E N -0.388 119.885 120.200 0.122 0.000 2.077 80 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 80 E C 1.375 178.008 176.600 0.056 0.000 0.989 80 E CA 1.616 58.063 56.400 0.077 0.000 0.800 80 E CB -0.110 29.626 29.700 0.060 0.000 0.746 80 E HN 0.557 nan 8.360 nan 0.000 0.452 81 D N -0.055 120.400 120.400 0.092 0.000 2.144 81 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 81 D C 1.701 177.924 176.300 -0.128 0.000 0.984 81 D CA 0.786 54.826 54.000 0.067 0.000 0.834 81 D CB -0.372 40.583 40.800 0.259 0.000 0.955 81 D HN 0.226 nan 8.370 nan 0.000 0.465 82 F N 2.137 121.843 119.950 -0.405 0.000 2.113 82 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 82 F C 1.740 177.362 175.800 -0.296 0.000 1.103 82 F CA 1.327 58.928 58.000 -0.664 0.000 1.248 82 F CB -0.005 38.692 39.000 -0.505 0.000 0.999 82 F HN -0.231 nan 8.300 nan 0.000 0.475 83 D N 0.517 120.896 120.400 -0.035 0.000 2.149 83 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 83 D C 2.614 178.808 176.300 -0.176 0.000 0.990 83 D CA 1.941 55.889 54.000 -0.087 0.000 0.839 83 D CB -0.643 40.169 40.800 0.020 0.000 0.948 83 D HN 0.398 nan 8.370 nan 0.000 0.460 84 R N 0.763 121.177 120.500 -0.143 0.000 2.075 84 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 84 R C 2.240 178.429 176.300 -0.186 0.000 1.126 84 R CA 1.352 57.376 56.100 -0.127 0.000 0.963 84 R CB -1.557 28.699 30.300 -0.073 0.000 0.858 84 R HN 0.289 nan 8.270 nan 0.000 0.435 85 L N 0.420 121.479 121.223 -0.274 0.000 2.012 85 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 85 L C 2.448 179.119 176.870 -0.332 0.000 1.073 85 L CA 2.277 56.938 54.840 -0.299 0.000 0.748 85 L CB -0.360 41.451 42.059 -0.413 0.000 0.891 85 L HN 0.419 nan 8.230 nan 0.000 0.431 86 M N -0.570 118.751 119.600 -0.466 0.000 2.080 86 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 86 M C 2.394 178.564 176.300 -0.217 0.000 1.068 86 M CA 1.888 56.963 55.300 -0.375 0.000 1.109 86 M CB -1.186 31.166 32.600 -0.413 0.000 1.342 86 M HN 0.515 nan 8.290 nan 0.000 0.405 87 A N 0.065 122.777 122.820 -0.180 0.000 1.933 87 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 87 A C 2.034 179.553 177.584 -0.109 0.000 1.175 87 A CA 1.377 53.342 52.037 -0.120 0.000 0.628 87 A CB -0.468 18.475 19.000 -0.095 0.000 0.814 87 A HN 0.414 nan 8.150 nan 0.000 0.444 88 E N -0.055 120.075 120.200 -0.117 0.000 2.150 88 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 88 E C 2.014 178.555 176.600 -0.098 0.000 0.985 88 E CA 0.674 57.017 56.400 -0.095 0.000 0.814 88 E CB -0.346 29.301 29.700 -0.088 0.000 0.752 88 E HN 0.674 nan 8.360 nan 0.000 0.466 89 L N 0.641 121.791 121.223 -0.122 0.000 2.056 89 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 89 L C 2.644 179.446 176.870 -0.113 0.000 1.078 89 L CA 1.168 55.937 54.840 -0.118 0.000 0.749 89 L CB -0.279 41.697 42.059 -0.138 0.000 0.901 89 L HN 0.040 nan 8.230 nan 0.000 0.433 90 K N 0.446 120.778 120.400 -0.114 0.000 2.057 90 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 90 K C 2.094 178.641 176.600 -0.088 0.000 1.049 90 K CA 1.387 57.612 56.287 -0.104 0.000 0.931 90 K CB 0.080 32.524 32.500 -0.093 0.000 0.714 90 K HN 0.160 nan 8.250 nan 0.000 0.440 91 K N 0.009 120.361 120.400 -0.079 0.000 2.152 91 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 91 K C 1.729 178.290 176.600 -0.065 0.000 1.048 91 K CA 1.368 57.616 56.287 -0.065 0.000 0.933 91 K CB -0.022 32.443 32.500 -0.059 0.000 0.721 91 K HN 0.139 nan 8.250 nan 0.000 0.447 92 R N -0.406 120.051 120.500 -0.072 0.000 2.359 92 R HA 0.075 4.415 4.340 -0.000 0.000 0.231 92 R C 0.708 176.958 176.300 -0.083 0.000 0.913 92 R CA 0.386 56.444 56.100 -0.069 0.000 1.075 92 R CB 0.614 30.875 30.300 -0.065 0.000 1.087 92 R HN 0.304 nan 8.270 nan 0.000 0.515 93 G N 1.526 110.269 108.800 -0.096 0.000 2.179 93 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 93 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 93 G C 0.109 174.920 174.900 -0.148 0.000 1.010 93 G CA 0.370 45.399 45.100 -0.118 0.000 0.736 93 G HN 0.205 nan 8.290 nan 0.000 0.513 94 M N -0.769 118.746 119.600 -0.142 0.000 2.478 94 M HA 0.614 5.094 4.480 -0.000 0.000 0.327 94 M C 0.820 177.009 176.300 -0.184 0.000 1.187 94 M CA -0.511 54.694 55.300 -0.159 0.000 1.022 94 M CB 1.540 34.067 32.600 -0.121 0.000 1.629 94 M HN 0.139 nan 8.290 nan 0.000 0.461 95 R N 0.819 121.188 120.500 -0.218 0.000 2.828 95 R HA 0.783 5.123 4.340 -0.000 0.000 0.264 95 R C -1.520 174.746 176.300 -0.056 0.000 1.022 95 R CA -0.999 54.987 56.100 -0.190 0.000 1.021 95 R CB 1.829 31.906 30.300 -0.370 0.000 1.163 95 R HN 0.472 nan 8.270 nan 0.000 0.494 96 L N 1.826 123.067 121.223 0.030 0.000 2.362 96 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 96 L C -1.036 175.998 176.870 0.273 0.000 0.998 96 L CA -0.348 54.564 54.840 0.120 0.000 0.820 96 L CB 1.826 43.895 42.059 0.017 0.000 1.270 96 L HN 0.643 nan 8.230 nan 0.000 0.415 97 M N 6.669 126.514 119.600 0.408 0.000 2.243 97 M HA 0.679 5.159 4.480 -0.000 0.000 0.324 97 M C -1.328 175.245 176.300 0.454 0.000 1.031 97 M CA -0.753 54.830 55.300 0.472 0.000 0.949 97 M CB 1.521 34.513 32.600 0.654 0.000 1.615 97 M HN 0.515 nan 8.290 nan 0.000 0.430 98 V N 0.966 121.083 119.914 0.338 0.000 2.975 98 V HA 0.597 4.717 4.120 -0.000 0.000 0.318 98 V C -0.432 175.848 176.094 0.309 0.000 1.077 98 V CA -0.767 61.733 62.300 0.333 0.000 1.000 98 V CB 1.693 33.664 31.823 0.248 0.000 1.066 98 V HN 0.837 nan 8.190 nan 0.000 0.452 99 D N 0.928 121.560 120.400 0.386 0.000 2.264 99 D HA 0.467 5.107 4.640 -0.000 0.000 0.250 99 D C -1.012 175.402 176.300 0.190 0.000 1.113 99 D CA 0.068 54.261 54.000 0.321 0.000 0.871 99 D CB 1.908 42.952 40.800 0.406 0.000 1.167 99 D HN 0.491 nan 8.370 nan 0.000 0.447 100 V N 4.034 123.946 119.914 -0.005 0.000 2.409 100 V HA 0.228 4.348 4.120 -0.000 0.000 0.291 100 V C 0.077 176.215 176.094 0.074 0.000 1.020 100 V CA -0.746 61.511 62.300 -0.072 0.000 0.848 100 V CB 1.854 33.438 31.823 -0.399 0.000 0.990 100 V HN 0.326 nan 8.190 nan 0.000 0.430 101 V N 7.200 127.168 119.914 0.089 0.000 2.250 101 V HA 0.376 4.496 4.120 -0.000 0.000 0.268 101 V C 0.506 176.675 176.094 0.124 0.000 1.043 101 V CA -0.073 62.299 62.300 0.121 0.000 0.814 101 V CB 0.744 32.618 31.823 0.085 0.000 1.072 101 V HN 0.859 nan 8.190 nan 0.000 0.451 102 I N -0.018 120.660 120.570 0.180 0.000 3.947 102 I HA 0.414 4.584 4.170 -0.000 0.000 0.327 102 I C 1.222 177.481 176.117 0.237 0.000 1.519 102 I CA 0.017 61.402 61.300 0.142 0.000 1.122 102 I CB 0.161 38.224 38.000 0.104 0.000 1.146 102 I HN 0.446 nan 8.210 nan 0.000 0.442 103 N N 1.633 120.486 118.700 0.254 0.000 2.376 103 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 103 N C 0.464 176.194 175.510 0.366 0.000 1.024 103 N CA 0.832 54.144 53.050 0.437 0.000 0.893 103 N CB 0.259 39.088 38.487 0.570 0.000 0.980 103 N HN 0.654 nan 8.380 nan 0.000 0.439 104 H N -3.087 116.184 119.070 0.336 0.000 2.990 104 H HA 0.479 5.035 4.556 -0.000 0.000 0.336 104 H C -1.272 174.231 175.328 0.291 0.000 1.306 104 H CA -0.845 55.382 56.048 0.299 0.000 1.118 104 H CB 0.778 30.709 29.762 0.280 0.000 1.856 104 H HN 0.069 nan 8.280 nan 0.000 0.538 105 S N 0.209 116.150 115.700 0.402 0.000 2.745 105 S HA 0.478 4.948 4.470 -0.000 0.000 0.306 105 S C -0.123 174.583 174.600 0.176 0.000 1.137 105 S CA -0.571 57.789 58.200 0.266 0.000 0.900 105 S CB 1.945 65.313 63.200 0.279 0.000 1.176 105 S HN 0.790 nan 8.310 nan 0.000 0.520 106 S N -0.091 115.649 115.700 0.067 0.000 2.603 106 S HA 0.197 4.667 4.470 -0.000 0.000 0.268 106 S C 0.649 175.194 174.600 -0.092 0.000 1.317 106 S CA 0.055 58.250 58.200 -0.008 0.000 1.012 106 S CB 0.133 63.307 63.200 -0.042 0.000 0.926 106 S HN 0.793 nan 8.310 nan 0.000 0.539 107 D N 1.716 121.988 120.400 -0.212 0.000 2.363 107 D HA -0.022 4.618 4.640 -0.000 0.000 0.226 107 D C 0.896 177.212 176.300 0.026 0.000 1.020 107 D CA 0.500 54.289 54.000 -0.351 0.000 0.892 107 D CB -0.041 40.526 40.800 -0.387 0.000 0.900 107 D HN 0.445 nan 8.370 nan 0.000 0.531 108 Q N -0.270 119.529 119.800 -0.001 0.000 2.319 108 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 108 Q C 0.374 176.356 176.000 -0.031 0.000 0.896 108 Q CA -0.106 55.694 55.803 -0.006 0.000 0.942 108 Q CB -0.131 28.575 28.738 -0.053 0.000 1.083 108 Q HN 0.545 nan 8.270 nan 0.000 0.510 109 H N 1.192 120.225 119.070 -0.062 0.000 2.815 109 H HA 0.048 4.604 4.556 -0.000 0.000 0.350 109 H C 1.242 176.524 175.328 -0.078 0.000 1.080 109 H CA 1.292 57.264 56.048 -0.127 0.000 1.433 109 H CB 0.888 30.588 29.762 -0.103 0.000 1.432 109 H HN 0.309 nan 8.280 nan 0.000 0.592 110 E N 5.007 125.035 120.200 -0.287 0.000 2.160 110 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 110 E C 1.868 178.527 176.600 0.100 0.000 0.991 110 E CA 1.498 57.831 56.400 -0.112 0.000 0.810 110 E CB -0.662 28.899 29.700 -0.233 0.000 0.742 110 E HN 0.778 nan 8.360 nan 0.000 0.466 111 W N -0.720 120.786 121.300 0.342 0.000 2.363 111 W HA 0.046 4.706 4.660 -0.000 0.000 0.296 111 W C 2.080 178.714 176.519 0.192 0.000 1.212 111 W CA 0.498 57.886 57.345 0.072 0.000 1.260 111 W CB -1.361 28.296 29.460 0.328 0.000 1.131 111 W HN 0.416 nan 8.180 nan 0.000 0.530 112 F N 1.414 121.537 119.950 0.289 0.000 2.234 112 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 112 F C 2.179 177.940 175.800 -0.065 0.000 1.089 112 F CA 1.507 59.417 58.000 -0.150 0.000 1.343 112 F CB -0.322 38.427 39.000 -0.417 0.000 1.040 112 F HN -0.265 nan 8.300 nan 0.000 0.498 113 K N -0.380 120.026 120.400 0.011 0.000 2.103 113 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 113 K C 2.202 178.713 176.600 -0.148 0.000 1.048 113 K CA 1.644 57.882 56.287 -0.082 0.000 0.930 113 K CB -0.316 32.162 32.500 -0.037 0.000 0.716 113 K HN 0.185 nan 8.250 nan 0.000 0.444 114 S N 0.410 116.034 115.700 -0.126 0.000 2.362 114 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 114 S C 2.059 176.606 174.600 -0.088 0.000 1.032 114 S CA 1.114 59.247 58.200 -0.112 0.000 0.973 114 S CB -0.182 62.894 63.200 -0.207 0.000 0.849 114 S HN 0.300 nan 8.310 nan 0.000 0.465 115 S N 2.232 117.901 115.700 -0.051 0.000 2.365 115 S HA -0.220 4.249 4.470 -0.000 0.000 0.225 115 S C 2.063 176.491 174.600 -0.287 0.000 1.039 115 S CA 1.725 59.926 58.200 0.000 0.000 1.033 115 S CB -0.334 63.036 63.200 0.284 0.000 0.887 115 S HN 0.641 nan 8.310 nan 0.000 0.447 116 R N 0.722 120.930 120.500 -0.488 0.000 2.235 116 R HA 0.210 4.550 4.340 -0.000 0.000 0.213 116 R C 2.189 178.211 176.300 -0.464 0.000 1.059 116 R CA 1.107 56.839 56.100 -0.613 0.000 0.997 116 R CB -0.652 29.302 30.300 -0.576 0.000 0.884 116 R HN 0.364 nan 8.270 nan 0.000 0.462 117 A N 1.213 123.846 122.820 -0.311 0.000 2.019 117 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 117 A C 1.026 178.483 177.584 -0.212 0.000 1.164 117 A CA 1.229 53.137 52.037 -0.214 0.000 0.644 117 A CB -0.148 18.766 19.000 -0.142 0.000 0.805 117 A HN 0.660 nan 8.150 nan 0.000 0.449 118 S N -3.575 111.970 115.700 -0.257 0.000 2.611 118 S HA 0.447 4.917 4.470 -0.000 0.000 0.268 118 S C -0.054 174.387 174.600 -0.265 0.000 1.156 118 S CA -0.437 57.632 58.200 -0.219 0.000 0.817 118 S CB 0.902 64.019 63.200 -0.138 0.000 1.122 118 S HN 0.132 nan 8.310 nan 0.000 0.466 119 K N 0.069 120.347 120.400 -0.204 0.000 2.296 119 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 119 K C 0.554 177.085 176.600 -0.116 0.000 1.048 119 K CA 1.261 57.440 56.287 -0.181 0.000 0.966 119 K CB -0.348 32.083 32.500 -0.114 0.000 0.754 119 K HN 0.867 nan 8.250 nan 0.000 0.466 120 D N 2.476 122.817 120.400 -0.098 0.000 2.434 120 D HA 0.143 4.782 4.640 -0.000 0.000 0.275 120 D C -0.851 175.408 176.300 -0.069 0.000 1.172 120 D CA -0.795 53.164 54.000 -0.068 0.000 0.916 120 D CB 0.025 40.795 40.800 -0.051 0.000 1.041 120 D HN 0.212 nan 8.370 nan 0.000 0.501 121 N N -0.018 118.639 118.700 -0.072 0.000 2.416 121 N HA 0.446 5.186 4.740 -0.000 0.000 0.276 121 N C -2.530 172.917 175.510 -0.104 0.000 1.261 121 N CA -1.498 51.513 53.050 -0.064 0.000 0.790 121 N CB 2.809 41.277 38.487 -0.031 0.000 1.554 121 N HN -0.021 nan 8.380 nan 0.000 0.481 122 P HA -0.093 nan 4.420 nan 0.000 0.226 122 P C 0.065 176.985 177.300 -0.633 0.000 1.146 122 P CA 1.138 64.003 63.100 -0.392 0.000 0.773 122 P CB -0.071 31.331 31.700 -0.496 0.000 0.772 123 Y N -1.253 118.892 120.300 -0.259 0.000 2.467 123 Y HA 0.255 4.805 4.550 -0.000 0.000 0.250 123 Y C 2.483 178.343 175.900 -0.067 0.000 1.155 123 Y CA -0.402 57.432 58.100 -0.444 0.000 1.249 123 Y CB -0.256 37.946 38.460 -0.430 0.000 1.146 123 Y HN -0.221 nan 8.280 nan 0.000 0.524 124 R N 1.202 121.753 120.500 0.085 0.000 2.091 124 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 124 R C 0.761 177.273 176.300 0.352 0.000 1.136 124 R CA 1.995 58.196 56.100 0.167 0.000 0.959 124 R CB -0.454 29.866 30.300 0.033 0.000 0.856 124 R HN 0.136 nan 8.270 nan 0.000 0.437 125 D N -0.620 119.917 120.400 0.228 0.000 2.325 125 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 125 D C 0.438 176.810 176.300 0.120 0.000 1.122 125 D CA 0.279 54.384 54.000 0.176 0.000 0.850 125 D CB 0.030 40.876 40.800 0.077 0.000 0.921 125 D HN 0.265 nan 8.370 nan 0.000 0.513 126 Y N -0.513 119.751 120.300 -0.059 0.000 2.544 126 Y HA 0.022 4.572 4.550 -0.000 0.000 0.286 126 Y C 0.317 175.826 175.900 -0.651 0.000 1.141 126 Y CA 0.256 58.135 58.100 -0.368 0.000 1.299 126 Y CB -0.009 38.279 38.460 -0.287 0.000 1.030 126 Y HN -0.058 nan 8.280 nan 0.000 0.543 127 Y N -2.698 117.675 120.300 0.123 0.000 2.698 127 Y HA 0.467 5.017 4.550 0.000 0.000 0.332 127 Y C -1.124 174.663 175.900 -0.189 0.000 1.119 127 Y CA -2.090 56.004 58.100 -0.011 0.000 1.109 127 Y CB 0.655 39.230 38.460 0.192 0.000 1.308 127 Y HN -0.401 nan 8.280 nan 0.000 0.499 128 F N 0.610 120.700 119.950 0.233 0.000 2.361 128 F HA 0.338 4.865 4.527 -0.000 0.000 0.364 128 F C -1.161 174.742 175.800 0.170 0.000 1.120 128 F CA -0.835 57.328 58.000 0.272 0.000 1.102 128 F CB 0.472 39.645 39.000 0.290 0.000 1.183 128 F HN 0.219 nan 8.300 nan 0.000 0.476 129 W N 4.651 126.290 121.300 0.565 0.000 2.532 129 W HA 0.700 5.360 4.660 0.000 0.000 0.321 129 W C -0.204 176.539 176.519 0.373 0.000 1.037 129 W CA -0.719 56.903 57.345 0.463 0.000 1.220 129 W CB 1.347 30.993 29.460 0.310 0.000 1.361 129 W HN 0.158 nan 8.180 nan 0.000 0.468 130 R N 1.774 122.576 120.500 0.503 0.000 2.698 130 R HA 0.277 4.617 4.340 -0.000 0.000 0.275 130 R C -0.898 175.492 176.300 0.150 0.000 1.001 130 R CA -1.038 55.188 56.100 0.209 0.000 0.896 130 R CB 1.696 31.923 30.300 -0.121 0.000 1.218 130 R HN 0.430 nan 8.270 nan 0.000 0.462 131 D N 0.448 120.906 120.400 0.096 0.000 2.372 131 D HA 0.221 4.861 4.640 -0.000 0.000 0.243 131 D C 0.739 177.025 176.300 -0.023 0.000 1.121 131 D CA 0.313 54.377 54.000 0.106 0.000 0.898 131 D CB 0.958 41.801 40.800 0.072 0.000 1.202 131 D HN 0.569 nan 8.370 nan 0.000 0.428 132 G N -0.262 108.588 108.800 0.082 0.000 2.651 132 G HA2 0.509 4.469 3.960 -0.000 0.000 0.260 132 G HA3 0.509 4.469 3.960 -0.000 0.000 0.260 132 G C -0.261 174.575 174.900 -0.108 0.000 1.216 132 G CA -0.236 44.769 45.100 -0.158 0.000 0.913 132 G HN 0.613 nan 8.290 nan 0.000 0.535 133 K N -1.873 118.460 120.400 -0.111 0.000 2.435 133 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 133 K C 0.388 176.965 176.600 -0.038 0.000 0.954 133 K CA 0.640 56.894 56.287 -0.056 0.000 0.820 133 K CB 0.495 32.948 32.500 -0.078 0.000 1.292 133 K HN 2.125 nan 8.250 nan 0.000 0.436 134 D N -0.740 119.605 120.400 -0.092 0.000 2.792 134 D HA 0.172 4.811 4.640 -0.000 0.000 0.231 134 D C 1.885 178.011 176.300 -0.290 0.000 1.160 134 D CA 2.701 56.587 54.000 -0.191 0.000 0.697 134 D CB -1.946 38.707 40.800 -0.245 0.000 1.070 134 D HN 2.515 nan 8.370 nan 0.000 0.426 135 G N -1.900 106.815 108.800 -0.142 0.000 2.176 135 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.253 135 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.253 135 G C 0.331 175.233 174.900 0.004 0.000 0.979 135 G CA 1.676 46.723 45.100 -0.088 0.000 0.641 135 G HN 2.109 nan 8.290 nan 0.000 0.530 136 H N -1.534 117.511 119.070 -0.042 0.000 4.163 136 H HA 0.755 5.311 4.556 -0.000 0.000 0.404 136 H C -0.020 175.118 175.328 -0.318 0.000 1.538 136 H CA -0.484 55.527 56.048 -0.061 0.000 1.059 136 H CB 0.229 29.954 29.762 -0.061 0.000 1.175 136 H HN 0.095 nan 8.280 nan 0.000 0.763 137 E N 1.221 121.166 120.200 -0.425 0.000 2.422 137 E HA 0.046 4.396 4.350 -0.000 0.000 0.260 137 E C -1.818 174.243 176.600 -0.899 0.000 1.108 137 E CA -1.187 54.609 56.400 -1.008 0.000 0.943 137 E CB 0.358 29.654 29.700 -0.674 0.000 0.961 137 E HN 0.390 nan 8.360 nan 0.000 0.443 138 P HA -0.151 nan 4.420 nan 0.000 0.216 138 P C -0.535 176.341 177.300 -0.707 0.000 1.150 138 P CA 1.649 64.111 63.100 -1.063 0.000 0.843 138 P CB 0.184 30.801 31.700 -1.805 0.000 0.787 139 N N -3.404 114.877 118.700 -0.698 0.000 3.378 139 N HA 0.028 4.768 4.740 -0.000 0.000 0.294 139 N C -0.520 174.856 175.510 -0.224 0.000 1.544 139 N CA -0.743 52.100 53.050 -0.344 0.000 0.872 139 N CB -0.745 37.570 38.487 -0.288 0.000 1.670 139 N HN -0.281 nan 8.380 nan 0.000 0.551 140 N N -1.367 117.280 118.700 -0.089 0.000 2.362 140 N HA 0.041 4.781 4.740 -0.000 0.000 0.204 140 N C -0.744 174.834 175.510 0.112 0.000 1.166 140 N CA -0.170 52.863 53.050 -0.027 0.000 0.831 140 N CB -0.544 37.931 38.487 -0.020 0.000 1.008 140 N HN 0.402 nan 8.380 nan 0.000 0.472 141 Y N 2.272 122.601 120.300 0.048 0.000 2.721 141 Y HA 0.155 4.705 4.550 0.000 0.000 0.329 141 Y C -1.820 173.947 175.900 -0.221 0.000 1.211 141 Y CA -2.287 55.804 58.100 -0.015 0.000 1.512 141 Y CB -0.118 38.346 38.460 0.007 0.000 1.249 141 Y HN 0.197 nan 8.280 nan 0.000 0.549 142 P HA 0.208 nan 4.420 nan 0.000 0.287 142 P C -0.734 176.159 177.300 -0.680 0.000 1.279 142 P CA -0.681 62.081 63.100 -0.564 0.000 0.867 142 P CB 2.117 33.301 31.700 -0.861 0.000 1.127 143 S N 0.566 115.980 115.700 -0.476 0.000 2.541 143 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 143 S C 0.898 175.360 174.600 -0.230 0.000 1.196 143 S CA -0.520 57.468 58.200 -0.353 0.000 1.062 143 S CB -0.174 62.924 63.200 -0.170 0.000 1.009 143 S HN 0.220 nan 8.310 nan 0.000 0.502 144 F N 2.399 122.239 119.950 -0.183 0.000 2.250 144 F HA 0.055 4.582 4.527 -0.000 0.000 0.301 144 F C 1.053 176.956 175.800 0.172 0.000 1.077 144 F CA 1.021 59.000 58.000 -0.034 0.000 1.348 144 F CB -0.127 38.578 39.000 -0.492 0.000 1.040 144 F HN 0.562 nan 8.300 nan 0.000 0.509 145 F N 0.271 120.330 119.950 0.181 0.000 2.668 145 F HA 0.519 5.045 4.527 -0.000 0.000 0.297 145 F C 0.917 176.737 175.800 0.034 0.000 1.124 145 F CA -0.555 57.489 58.000 0.074 0.000 1.353 145 F CB -0.370 38.695 39.000 0.108 0.000 0.992 145 F HN -0.091 nan 8.300 nan 0.000 0.524 146 G N -0.583 108.340 108.800 0.206 0.000 3.055 146 G HA2 0.468 4.428 3.960 -0.000 0.000 0.685 146 G HA3 0.468 4.428 3.960 -0.000 0.000 0.685 146 G C 0.101 175.044 174.900 0.072 0.000 1.212 146 G CA -0.396 44.775 45.100 0.119 0.000 0.822 146 G HN 0.953 nan 8.290 nan 0.000 0.610 147 G N 0.345 109.151 108.800 0.010 0.000 2.601 147 G HA2 0.209 4.169 3.960 -0.000 0.000 0.252 147 G HA3 0.209 4.169 3.960 -0.000 0.000 0.252 147 G C 0.851 175.710 174.900 -0.067 0.000 1.294 147 G CA 0.880 45.972 45.100 -0.013 0.000 0.912 147 G HN 2.397 nan 8.290 nan 0.000 0.574 148 S N -0.223 115.452 115.700 -0.042 0.000 2.585 148 S HA 0.547 5.017 4.470 -0.000 0.000 0.273 148 S C 1.512 175.971 174.600 -0.235 0.000 1.339 148 S CA 0.758 58.906 58.200 -0.086 0.000 1.028 148 S CB 1.068 64.272 63.200 0.005 0.000 0.906 148 S HN 2.117 nan 8.310 nan 0.000 0.528 149 A N 3.597 126.179 122.820 -0.396 0.000 2.251 149 A HA 0.262 4.582 4.320 -0.000 0.000 0.209 149 A C -0.261 176.701 177.584 -1.036 0.000 1.187 149 A CA -0.378 51.133 52.037 -0.877 0.000 0.823 149 A CB -0.230 18.404 19.000 -0.611 0.000 0.846 149 A HN 0.775 nan 8.150 nan 0.000 0.486 150 W N -0.550 120.537 121.300 -0.355 0.000 2.532 150 W HA 0.583 5.243 4.660 0.000 0.000 0.321 150 W C -0.148 176.399 176.519 0.045 0.000 1.037 150 W CA -0.573 56.670 57.345 -0.169 0.000 1.220 150 W CB 1.135 30.461 29.460 -0.224 0.000 1.361 150 W HN 0.132 nan 8.180 nan 0.000 0.468 151 E N 3.303 123.574 120.200 0.119 0.000 2.165 151 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 151 E C -0.842 175.729 176.600 -0.047 0.000 0.889 151 E CA -0.857 55.489 56.400 -0.090 0.000 0.756 151 E CB 1.082 30.393 29.700 -0.649 0.000 1.131 151 E HN 0.288 nan 8.360 nan 0.000 0.411 152 K N 3.017 123.354 120.400 -0.105 0.000 2.326 152 K HA 0.120 4.440 4.320 -0.000 0.000 0.275 152 K C -0.873 175.734 176.600 0.012 0.000 1.018 152 K CA -0.244 55.800 56.287 -0.404 0.000 0.962 152 K CB 0.612 32.710 32.500 -0.670 0.000 0.953 152 K HN 0.445 nan 8.250 nan 0.000 0.475 153 D N 5.575 126.057 120.400 0.138 0.000 2.453 153 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 153 D C -1.776 174.559 176.300 0.059 0.000 1.088 153 D CA -2.330 51.807 54.000 0.229 0.000 0.854 153 D CB 1.644 42.715 40.800 0.452 0.000 1.076 153 D HN 0.322 nan 8.370 nan 0.000 0.533 154 P HA -0.125 nan 4.420 nan 0.000 0.223 154 P C 1.485 178.769 177.300 -0.026 0.000 1.144 154 P CA 0.331 63.425 63.100 -0.010 0.000 0.783 154 P CB 0.634 32.334 31.700 -0.001 0.000 0.771 155 V N 0.852 120.745 119.914 -0.035 0.000 2.343 155 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 155 V C 2.546 178.579 176.094 -0.102 0.000 1.051 155 V CA 2.708 64.964 62.300 -0.074 0.000 1.036 155 V CB -1.589 30.170 31.823 -0.106 0.000 0.654 155 V HN 0.369 nan 8.190 nan 0.000 0.451 156 T N -4.602 109.876 114.554 -0.126 0.000 2.975 156 T HA 0.394 4.744 4.350 -0.000 0.000 0.257 156 T C 1.520 176.183 174.700 -0.062 0.000 1.003 156 T CA 0.894 62.915 62.100 -0.132 0.000 0.932 156 T CB 1.022 69.737 68.868 -0.254 0.000 1.087 156 T HN 0.879 nan 8.240 nan 0.000 0.512 157 G N 1.330 110.107 108.800 -0.039 0.000 2.179 157 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 157 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 157 G C -0.084 174.820 174.900 0.006 0.000 0.977 157 G CA 0.312 45.396 45.100 -0.026 0.000 0.641 157 G HN 0.683 nan 8.290 nan 0.000 0.533 158 Q N -1.083 118.773 119.800 0.094 0.000 2.180 158 Q HA 0.661 5.001 4.340 -0.000 0.000 0.241 158 Q C -0.699 175.539 176.000 0.397 0.000 0.970 158 Q CA -0.788 55.187 55.803 0.286 0.000 0.919 158 Q CB 0.997 29.972 28.738 0.394 0.000 1.222 158 Q HN 0.324 nan 8.270 nan 0.000 0.482 159 Y N 0.236 120.781 120.300 0.409 0.000 2.387 159 Y HA 0.299 4.848 4.550 -0.000 0.000 0.336 159 Y C -0.538 175.656 175.900 0.490 0.000 1.067 159 Y CA -0.858 57.473 58.100 0.384 0.000 1.114 159 Y CB 0.851 39.414 38.460 0.171 0.000 1.208 159 Y HN 0.443 nan 8.280 nan 0.000 0.458 160 Y N 0.917 121.408 120.300 0.317 0.000 2.446 160 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 160 Y C -1.227 174.718 175.900 0.075 0.000 1.055 160 Y CA -1.893 56.113 58.100 -0.156 0.000 1.101 160 Y CB 0.808 38.734 38.460 -0.890 0.000 1.221 160 Y HN 0.518 nan 8.280 nan 0.000 0.460 161 L N 4.606 125.806 121.223 -0.039 0.000 2.349 161 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 161 L C -0.882 175.888 176.870 -0.168 0.000 1.115 161 L CA -0.178 54.279 54.840 -0.639 0.000 0.820 161 L CB 0.157 41.631 42.059 -0.975 0.000 1.135 161 L HN 0.951 nan 8.230 nan 0.000 0.445 162 H N 2.394 121.232 119.070 -0.388 0.000 3.275 162 H HA 0.311 4.867 4.556 -0.000 0.000 0.326 162 H C -0.693 174.528 175.328 -0.178 0.000 1.096 162 H CA -0.683 55.261 56.048 -0.174 0.000 1.579 162 H CB -0.154 29.591 29.762 -0.028 0.000 1.834 162 H HN 0.474 nan 8.280 nan 0.000 0.510 163 Y N 2.014 122.137 120.300 -0.295 0.000 2.293 163 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 163 Y C 0.499 176.086 175.900 -0.523 0.000 1.137 163 Y CA 0.607 58.420 58.100 -0.478 0.000 1.202 163 Y CB -0.390 37.811 38.460 -0.432 0.000 0.990 163 Y HN 0.516 nan 8.280 nan 0.000 0.537 164 F N -1.216 118.731 119.950 -0.005 0.000 2.773 164 F HA 0.528 5.055 4.527 -0.000 0.000 0.189 164 F C 1.698 177.522 175.800 0.039 0.000 1.212 164 F CA -0.550 57.251 58.000 -0.332 0.000 0.950 164 F CB -0.911 37.665 39.000 -0.706 0.000 2.157 164 F HN -0.240 nan 8.300 nan 0.000 0.590 165 G N -0.263 108.785 108.800 0.412 0.000 2.594 165 G HA2 0.196 4.156 3.960 -0.000 0.000 0.243 165 G HA3 0.196 4.156 3.960 -0.000 0.000 0.243 165 G C 0.514 175.468 174.900 0.090 0.000 1.229 165 G CA -0.466 44.884 45.100 0.417 0.000 0.843 165 G HN 0.422 nan 8.290 nan 0.000 0.578 166 R N -0.327 120.073 120.500 -0.166 0.000 2.193 166 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 166 R C 1.892 178.082 176.300 -0.183 0.000 1.110 166 R CA 1.145 56.890 56.100 -0.592 0.000 0.988 166 R CB 0.041 30.145 30.300 -0.328 0.000 0.871 166 R HN 0.599 nan 8.270 nan 0.000 0.458 167 Q N 0.091 119.854 119.800 -0.061 0.000 2.212 167 Q HA 0.059 4.399 4.340 -0.000 0.000 0.213 167 Q C -0.227 175.740 176.000 -0.056 0.000 0.874 167 Q CA 0.178 55.947 55.803 -0.057 0.000 0.965 167 Q CB 0.866 29.595 28.738 -0.016 0.000 1.074 167 Q HN 0.229 nan 8.270 nan 0.000 0.473 168 Q N 1.614 121.403 119.800 -0.018 0.000 2.928 168 Q HA 0.214 4.554 4.340 -0.000 0.000 0.353 168 Q C -2.493 173.565 176.000 0.096 0.000 0.870 168 Q CA -1.803 54.032 55.803 0.053 0.000 0.963 168 Q CB 1.239 29.991 28.738 0.024 0.000 1.419 168 Q HN 0.122 nan 8.270 nan 0.000 0.396 169 P HA -0.045 nan 4.420 nan 0.000 0.268 169 P C -0.610 176.899 177.300 0.348 0.000 1.204 169 P CA 0.078 63.197 63.100 0.031 0.000 0.768 169 P CB 0.897 32.132 31.700 -0.774 0.000 0.842 170 D N 2.117 122.728 120.400 0.351 0.000 2.389 170 D HA 0.175 4.814 4.640 -0.000 0.000 0.247 170 D C 0.362 176.895 176.300 0.388 0.000 1.128 170 D CA 0.190 54.414 54.000 0.374 0.000 0.884 170 D CB 0.147 41.040 40.800 0.154 0.000 1.194 170 D HN 0.247 nan 8.370 nan 0.000 0.441 171 L N 2.637 124.010 121.223 0.251 0.000 2.397 171 L HA 0.166 4.506 4.340 -0.000 0.000 0.271 171 L C 0.785 177.630 176.870 -0.041 0.000 1.148 171 L CA -0.413 54.361 54.840 -0.110 0.000 0.825 171 L CB 0.441 42.426 42.059 -0.123 0.000 1.117 171 L HN 0.336 nan 8.230 nan 0.000 0.456 172 N N 1.930 120.349 118.700 -0.469 0.000 2.602 172 N HA 0.025 4.765 4.740 -0.000 0.000 0.238 172 N C 0.286 175.588 175.510 -0.347 0.000 1.084 172 N CA -0.188 52.490 53.050 -0.621 0.000 0.952 172 N CB 0.367 38.266 38.487 -0.980 0.000 1.244 172 N HN 0.468 nan 8.380 nan 0.000 0.512 173 W N 1.314 122.462 121.300 -0.254 0.000 2.611 173 W HA -0.000 4.660 4.660 -0.000 0.000 0.251 173 W C 1.120 177.314 176.519 -0.541 0.000 1.265 173 W CA 0.149 57.207 57.345 -0.479 0.000 1.295 173 W CB 0.290 29.460 29.460 -0.484 0.000 1.129 173 W HN 0.473 nan 8.180 nan 0.000 0.630 174 D N -1.159 119.259 120.400 0.029 0.000 2.371 174 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 174 D C 0.287 176.559 176.300 -0.046 0.000 0.986 174 D CA 0.891 54.968 54.000 0.127 0.000 0.899 174 D CB -0.201 40.749 40.800 0.250 0.000 0.902 174 D HN -0.057 nan 8.370 nan 0.000 0.530 175 T N 1.932 116.351 114.554 -0.225 0.000 2.738 175 T HA 0.185 4.535 4.350 -0.000 0.000 0.298 175 T C -1.695 172.781 174.700 -0.372 0.000 0.962 175 T CA -1.531 60.408 62.100 -0.268 0.000 0.972 175 T CB 2.233 70.904 68.868 -0.329 0.000 0.928 175 T HN -0.145 nan 8.240 nan 0.000 0.474 176 P HA -0.117 nan 4.420 nan 0.000 0.216 176 P C 1.523 178.603 177.300 -0.366 0.000 1.153 176 P CA 0.915 63.861 63.100 -0.257 0.000 0.858 176 P CB 0.313 31.938 31.700 -0.125 0.000 0.789 177 K N -0.589 119.600 120.400 -0.351 0.000 2.147 177 K HA -0.111 4.208 4.320 -0.000 0.000 0.205 177 K C 1.929 178.125 176.600 -0.673 0.000 1.049 177 K CA 0.812 56.873 56.287 -0.376 0.000 0.936 177 K CB -0.607 31.754 32.500 -0.231 0.000 0.722 177 K HN 0.045 nan 8.250 nan 0.000 0.446 178 L N 1.161 121.787 121.223 -0.995 0.000 2.044 178 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 178 L C 1.963 178.122 176.870 -1.184 0.000 1.075 178 L CA 1.576 55.540 54.840 -1.459 0.000 0.747 178 L CB -0.604 40.514 42.059 -1.570 0.000 0.903 178 L HN 0.222 nan 8.230 nan 0.000 0.435 179 R N -0.105 119.732 120.500 -1.105 0.000 2.096 179 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 179 R C 2.000 177.442 176.300 -1.431 0.000 1.139 179 R CA 1.504 56.784 56.100 -1.368 0.000 0.952 179 R CB -0.281 29.398 30.300 -1.036 0.000 0.854 179 R HN 0.451 nan 8.270 nan 0.000 0.436 180 E N 0.736 120.412 120.200 -0.875 0.000 2.110 180 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 180 E C 1.889 178.243 176.600 -0.410 0.000 0.988 180 E CA 0.998 57.085 56.400 -0.522 0.000 0.804 180 E CB -0.045 29.501 29.700 -0.257 0.000 0.745 180 E HN 0.414 nan 8.360 nan 0.000 0.458 181 E N 0.463 120.370 120.200 -0.489 0.000 2.106 181 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 181 E C 2.377 178.843 176.600 -0.224 0.000 0.984 181 E CA 0.539 56.767 56.400 -0.287 0.000 0.806 181 E CB -0.108 29.335 29.700 -0.428 0.000 0.750 181 E HN 0.290 nan 8.360 nan 0.000 0.458 182 L N 0.118 121.053 121.223 -0.481 0.000 2.093 182 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 182 L C 2.492 179.309 176.870 -0.088 0.000 1.085 182 L CA 0.938 55.560 54.840 -0.364 0.000 0.755 182 L CB -0.575 41.105 42.059 -0.632 0.000 0.904 182 L HN 0.115 nan 8.230 nan 0.000 0.435 183 Y N 0.223 120.440 120.300 -0.139 0.000 2.242 183 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 183 Y C 2.693 178.592 175.900 -0.001 0.000 1.137 183 Y CA 0.421 58.494 58.100 -0.046 0.000 1.181 183 Y CB -1.294 37.142 38.460 -0.040 0.000 0.989 183 Y HN 0.101 nan 8.280 nan 0.000 0.527 184 A N -0.009 122.894 122.820 0.138 0.000 1.933 184 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 184 A C 2.402 180.074 177.584 0.146 0.000 1.175 184 A CA 1.680 53.791 52.037 0.123 0.000 0.628 184 A CB -0.680 18.369 19.000 0.081 0.000 0.814 184 A HN 0.372 nan 8.150 nan 0.000 0.444 185 M N 0.013 119.688 119.600 0.125 0.000 2.086 185 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 185 M C 1.959 178.445 176.300 0.311 0.000 1.067 185 M CA 1.735 57.135 55.300 0.166 0.000 1.116 185 M CB -0.891 31.742 32.600 0.056 0.000 1.348 185 M HN 0.430 nan 8.290 nan 0.000 0.407 186 L N -0.372 121.000 121.223 0.248 0.000 2.046 186 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 186 L C 2.627 179.593 176.870 0.159 0.000 1.077 186 L CA 1.262 56.263 54.840 0.268 0.000 0.747 186 L CB -0.742 41.434 42.059 0.195 0.000 0.896 186 L HN 0.331 nan 8.230 nan 0.000 0.432 187 R N -0.652 119.906 120.500 0.097 0.000 2.105 187 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 187 R C 2.286 178.628 176.300 0.071 0.000 1.135 187 R CA 1.644 57.763 56.100 0.033 0.000 0.967 187 R CB -0.528 29.863 30.300 0.151 0.000 0.861 187 R HN 0.226 nan 8.270 nan 0.000 0.442 188 F N -0.026 119.908 119.950 -0.026 0.000 2.126 188 F HA -0.243 4.284 4.527 0.000 0.000 0.299 188 F C 1.448 177.101 175.800 -0.245 0.000 1.096 188 F CA 1.512 59.414 58.000 -0.164 0.000 1.255 188 F CB -0.199 38.642 39.000 -0.265 0.000 0.997 188 F HN -0.001 nan 8.300 nan 0.000 0.479 189 W N 0.084 121.437 121.300 0.088 0.000 2.523 189 W HA 0.064 4.723 4.660 -0.000 0.000 0.278 189 W C 2.180 178.687 176.519 -0.019 0.000 1.236 189 W CA 0.561 57.925 57.345 0.032 0.000 1.306 189 W CB -0.462 29.142 29.460 0.241 0.000 1.101 189 W HN -0.057 nan 8.180 nan 0.000 0.577 190 L N 0.021 121.288 121.223 0.073 0.000 2.141 190 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 190 L C 1.692 178.539 176.870 -0.039 0.000 1.094 190 L CA 1.042 55.796 54.840 -0.145 0.000 0.763 190 L CB -0.631 40.910 42.059 -0.864 0.000 0.908 190 L HN -0.110 nan 8.230 nan 0.000 0.437 191 D N 0.242 120.629 120.400 -0.021 0.000 2.310 191 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 191 D C 1.884 178.180 176.300 -0.006 0.000 0.965 191 D CA 0.994 55.034 54.000 0.067 0.000 0.879 191 D CB 0.043 40.847 40.800 0.008 0.000 0.921 191 D HN 0.293 nan 8.370 nan 0.000 0.510 192 K N -0.729 119.641 120.400 -0.050 0.000 2.426 192 K HA 0.176 4.496 4.320 -0.000 0.000 0.193 192 K C 1.151 177.799 176.600 0.079 0.000 1.028 192 K CA 0.511 56.790 56.287 -0.013 0.000 1.047 192 K CB 0.746 33.247 32.500 0.000 0.000 0.821 192 K HN 0.124 nan 8.250 nan 0.000 0.513 193 G N 0.911 109.777 108.800 0.110 0.000 2.179 193 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 193 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 193 G C 0.154 175.137 174.900 0.138 0.000 0.990 193 G CA -0.271 44.896 45.100 0.112 0.000 0.646 193 G HN 0.073 nan 8.290 nan 0.000 0.517 194 V N 1.472 121.509 119.914 0.204 0.000 2.644 194 V HA 0.209 4.329 4.120 -0.000 0.000 0.305 194 V C 1.642 177.873 176.094 0.229 0.000 1.053 194 V CA 1.540 63.981 62.300 0.236 0.000 1.186 194 V CB 1.436 33.458 31.823 0.331 0.000 0.895 194 V HN 0.366 nan 8.190 nan 0.000 0.490 195 S N 2.480 118.317 115.700 0.227 0.000 2.548 195 S HA 0.334 4.804 4.470 -0.000 0.000 0.215 195 S C 0.589 175.451 174.600 0.438 0.000 0.976 195 S CA 0.559 58.934 58.200 0.292 0.000 0.908 195 S CB 0.475 63.776 63.200 0.169 0.000 0.781 195 S HN 1.092 nan 8.310 nan 0.000 0.519 196 G N 0.694 109.725 108.800 0.385 0.000 2.673 196 G HA2 0.658 4.618 3.960 -0.000 0.000 0.292 196 G HA3 0.658 4.618 3.960 -0.000 0.000 0.292 196 G C -1.623 173.426 174.900 0.249 0.000 1.450 196 G CA -0.743 44.569 45.100 0.353 0.000 0.837 196 G HN 0.127 nan 8.290 nan 0.000 0.505 197 M N 1.306 120.978 119.600 0.119 0.000 2.324 197 M HA 0.450 4.930 4.480 -0.000 0.000 0.288 197 M C -0.614 175.559 176.300 -0.212 0.000 1.097 197 M CA -0.859 54.404 55.300 -0.061 0.000 0.928 197 M CB 3.021 35.539 32.600 -0.137 0.000 1.648 197 M HN 0.446 nan 8.290 nan 0.000 0.460 198 R N 3.090 123.418 120.500 -0.287 0.000 2.265 198 R HA 0.463 4.803 4.340 -0.000 0.000 0.328 198 R C -1.948 174.183 176.300 -0.282 0.000 0.969 198 R CA -0.219 55.696 56.100 -0.308 0.000 0.832 198 R CB 0.608 30.457 30.300 -0.752 0.000 1.139 198 R HN 0.594 nan 8.270 nan 0.000 0.457 199 F N 3.099 123.058 119.950 0.015 0.000 2.375 199 F HA 0.118 4.645 4.527 -0.000 0.000 0.362 199 F C 0.836 176.691 175.800 0.092 0.000 1.129 199 F CA -0.448 57.627 58.000 0.124 0.000 1.154 199 F CB 0.743 39.847 39.000 0.172 0.000 1.205 199 F HN 0.496 nan 8.300 nan 0.000 0.513 200 D N 2.150 122.700 120.400 0.250 0.000 2.493 200 D HA -0.052 4.588 4.640 -0.000 0.000 0.240 200 D C 0.812 177.216 176.300 0.174 0.000 1.142 200 D CA 0.773 54.888 54.000 0.191 0.000 0.872 200 D CB 0.669 41.623 40.800 0.257 0.000 1.173 200 D HN 0.642 nan 8.370 nan 0.000 0.467 201 T N 2.743 117.340 114.554 0.071 0.000 3.398 201 T HA -0.220 4.129 4.350 -0.000 0.000 0.408 201 T C 1.059 175.749 174.700 -0.016 0.000 0.769 201 T CA 0.665 62.818 62.100 0.088 0.000 2.018 201 T CB -1.173 67.816 68.868 0.200 0.000 1.703 201 T HN 0.370 nan 8.240 nan 0.000 0.639 202 V N 1.631 121.466 119.914 -0.132 0.000 2.759 202 V HA 0.129 4.249 4.120 -0.000 0.000 0.256 202 V C 2.369 178.119 176.094 -0.572 0.000 1.080 202 V CA 2.425 64.396 62.300 -0.548 0.000 1.101 202 V CB -0.648 31.068 31.823 -0.179 0.000 0.698 202 V HN 0.931 nan 8.190 nan 0.000 0.477 203 A N -0.445 122.264 122.820 -0.185 0.000 2.238 203 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 203 A C 1.988 179.586 177.584 0.024 0.000 1.177 203 A CA 1.162 53.203 52.037 0.006 0.000 0.804 203 A CB -0.484 18.541 19.000 0.042 0.000 0.823 203 A HN 0.674 nan 8.150 nan 0.000 0.482 204 T N -4.699 109.872 114.554 0.030 0.000 3.105 204 T HA 0.124 4.473 4.350 -0.000 0.000 0.253 204 T C 1.229 176.104 174.700 0.292 0.000 1.047 204 T CA -0.088 62.162 62.100 0.250 0.000 0.944 204 T CB -0.552 68.606 68.868 0.483 0.000 1.016 204 T HN 0.279 nan 8.240 nan 0.000 0.544 205 Y N 2.508 122.808 120.300 0.001 0.000 2.207 205 Y HA 0.145 4.695 4.550 -0.000 0.000 0.287 205 Y C 1.765 177.672 175.900 0.012 0.000 1.156 205 Y CA -0.295 57.657 58.100 -0.246 0.000 1.182 205 Y CB -0.939 36.968 38.460 -0.922 0.000 0.979 205 Y HN 0.329 nan 8.280 nan 0.000 0.521 206 S N 0.778 116.634 115.700 0.260 0.000 2.475 206 S HA 0.416 4.886 4.470 -0.000 0.000 0.281 206 S C -0.293 174.439 174.600 0.221 0.000 1.198 206 S CA -0.742 57.637 58.200 0.298 0.000 1.063 206 S CB 0.341 63.601 63.200 0.100 0.000 0.972 206 S HN -0.013 nan 8.310 nan 0.000 0.486 207 K N 2.536 123.059 120.400 0.204 0.000 2.095 207 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 207 K C -0.157 176.414 176.600 -0.050 0.000 0.977 207 K CA -0.350 55.960 56.287 0.039 0.000 0.900 207 K CB 0.985 33.325 32.500 -0.265 0.000 1.060 207 K HN 0.524 nan 8.250 nan 0.000 0.449 208 T N 4.452 118.963 114.554 -0.071 0.000 2.779 208 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 208 T C -2.354 172.158 174.700 -0.313 0.000 0.938 208 T CA -1.245 60.806 62.100 -0.081 0.000 1.119 208 T CB 0.542 69.459 68.868 0.082 0.000 0.891 208 T HN 0.261 nan 8.240 nan 0.000 0.526 209 P HA 0.192 nan 4.420 nan 0.000 0.262 209 P C 1.101 178.312 177.300 -0.149 0.000 1.182 209 P CA 0.792 63.788 63.100 -0.173 0.000 0.761 209 P CB 0.316 31.990 31.700 -0.042 0.000 0.795 210 G N 2.881 111.600 108.800 -0.135 0.000 2.225 210 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 210 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 210 G C 0.390 175.351 174.900 0.102 0.000 0.988 210 G CA -0.200 44.907 45.100 0.011 0.000 0.625 210 G HN 0.443 nan 8.290 nan 0.000 0.527 211 F N 0.457 120.452 119.950 0.076 0.000 2.829 211 F HA -0.129 4.398 4.527 -0.000 0.000 0.237 211 F C -0.721 175.048 175.800 -0.051 0.000 1.017 211 F CA 0.528 58.540 58.000 0.020 0.000 0.882 211 F CB -1.684 37.315 39.000 -0.002 0.000 0.795 211 F HN 0.364 nan 8.300 nan 0.000 0.848 212 P HA 0.080 nan 4.420 nan 0.000 0.272 212 P C 0.299 177.665 177.300 0.110 0.000 1.230 212 P CA -0.245 62.914 63.100 0.098 0.000 0.788 212 P CB 0.876 32.630 31.700 0.091 0.000 0.949 213 D N 0.493 120.934 120.400 0.068 0.000 2.400 213 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 213 D C 0.499 176.893 176.300 0.156 0.000 1.157 213 D CA 0.257 54.308 54.000 0.086 0.000 0.889 213 D CB 0.465 41.291 40.800 0.044 0.000 1.199 213 D HN 0.235 nan 8.370 nan 0.000 0.436 214 L N 1.206 122.550 121.223 0.202 0.000 2.395 214 L HA 0.156 4.496 4.340 -0.000 0.000 0.269 214 L C 1.407 178.328 176.870 0.085 0.000 1.133 214 L CA -0.517 54.422 54.840 0.166 0.000 0.812 214 L CB 0.792 42.943 42.059 0.153 0.000 1.125 214 L HN 0.443 nan 8.230 nan 0.000 0.452 215 T N -0.862 113.728 114.554 0.059 0.000 2.766 215 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 215 T C -1.850 172.864 174.700 0.023 0.000 1.024 215 T CA -1.463 60.658 62.100 0.035 0.000 1.018 215 T CB 0.815 69.698 68.868 0.025 0.000 1.002 215 T HN 0.364 nan 8.240 nan 0.000 0.532 216 P HA -0.035 nan 4.420 nan 0.000 0.216 216 P C 1.866 179.167 177.300 0.002 0.000 1.150 216 P CA 2.035 65.140 63.100 0.007 0.000 0.843 216 P CB -0.308 31.394 31.700 0.004 0.000 0.787 217 E N 0.370 120.569 120.200 -0.002 0.000 2.015 217 E HA -0.270 4.079 4.350 -0.000 0.000 0.191 217 E C 2.021 178.610 176.600 -0.019 0.000 0.991 217 E CA 1.593 57.986 56.400 -0.012 0.000 0.802 217 E CB -1.792 27.901 29.700 -0.013 0.000 0.759 217 E HN 0.402 nan 8.360 nan 0.000 0.447 218 Q N -1.237 118.554 119.800 -0.015 0.000 2.197 218 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 218 Q C 2.325 178.305 176.000 -0.033 0.000 0.984 218 Q CA 1.806 57.589 55.803 -0.034 0.000 0.869 218 Q CB -0.235 28.496 28.738 -0.013 0.000 0.906 218 Q HN 0.497 nan 8.270 nan 0.000 0.426 219 M N 0.961 120.560 119.600 -0.001 0.000 2.213 219 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 219 M C 2.221 178.556 176.300 0.059 0.000 1.062 219 M CA 2.135 57.448 55.300 0.022 0.000 1.105 219 M CB -0.243 32.364 32.600 0.012 0.000 1.385 219 M HN 0.111 nan 8.290 nan 0.000 0.417 220 K N -0.295 120.115 120.400 0.015 0.000 2.148 220 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 220 K C 1.112 177.691 176.600 -0.035 0.000 1.050 220 K CA 1.763 58.054 56.287 0.008 0.000 0.942 220 K CB -1.092 31.397 32.500 -0.019 0.000 0.724 220 K HN 0.733 nan 8.250 nan 0.000 0.446 221 N N -0.164 118.479 118.700 -0.094 0.000 2.765 221 N HA 0.243 4.983 4.740 -0.000 0.000 0.277 221 N C 0.514 175.823 175.510 -0.336 0.000 1.750 221 N CA -0.269 52.642 53.050 -0.232 0.000 0.827 221 N CB 0.157 38.532 38.487 -0.186 0.000 1.200 221 N HN 0.295 nan 8.380 nan 0.000 0.494 222 F N 0.492 120.201 119.950 -0.402 0.000 2.365 222 F HA 0.208 4.735 4.527 0.000 0.000 0.300 222 F C 2.010 177.228 175.800 -0.970 0.000 1.090 222 F CA 0.610 58.169 58.000 -0.736 0.000 1.408 222 F CB -0.393 38.083 39.000 -0.873 0.000 1.060 222 F HN 0.176 nan 8.300 nan 0.000 0.534 223 A N 0.819 122.943 122.820 -1.160 0.000 1.908 223 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 223 A C 2.346 179.746 177.584 -0.306 0.000 1.181 223 A CA 1.881 53.583 52.037 -0.558 0.000 0.627 223 A CB -1.040 17.852 19.000 -0.180 0.000 0.818 223 A HN 0.600 nan 8.150 nan 0.000 0.445 224 E N -0.217 119.794 120.200 -0.315 0.000 2.072 224 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 224 E C 2.108 178.621 176.600 -0.146 0.000 0.985 224 E CA 1.025 57.313 56.400 -0.186 0.000 0.801 224 E CB -0.282 29.318 29.700 -0.167 0.000 0.750 224 E HN 0.530 nan 8.360 nan 0.000 0.452 225 A N 0.325 123.009 122.820 -0.226 0.000 1.940 225 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 225 A C 1.711 179.282 177.584 -0.021 0.000 1.176 225 A CA 1.301 53.254 52.037 -0.140 0.000 0.631 225 A CB -0.827 18.057 19.000 -0.193 0.000 0.814 225 A HN 0.426 nan 8.150 nan 0.000 0.446 226 Y N 1.069 121.247 120.300 -0.202 0.000 2.639 226 Y HA -0.048 4.502 4.550 -0.000 0.000 0.297 226 Y C 2.534 178.422 175.900 -0.020 0.000 1.151 226 Y CA 0.980 58.945 58.100 -0.224 0.000 1.335 226 Y CB -1.293 36.824 38.460 -0.571 0.000 0.994 226 Y HN 0.511 nan 8.280 nan 0.000 0.548 227 T N -3.924 110.709 114.554 0.132 0.000 3.086 227 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 227 T C 0.971 175.734 174.700 0.105 0.000 1.074 227 T CA 0.011 62.187 62.100 0.126 0.000 0.988 227 T CB 0.073 69.000 68.868 0.100 0.000 0.988 227 T HN 0.014 nan 8.240 nan 0.000 0.530 228 Q N 1.713 121.568 119.800 0.091 0.000 2.217 228 Q HA 0.338 4.678 4.340 -0.000 0.000 0.226 228 Q C 0.885 176.921 176.000 0.059 0.000 0.875 228 Q CA -0.264 55.580 55.803 0.069 0.000 0.974 228 Q CB 0.290 29.061 28.738 0.055 0.000 1.079 228 Q HN 0.653 nan 8.270 nan 0.000 0.463 229 G N 2.682 111.520 108.800 0.063 0.000 2.380 229 G HA2 0.134 4.094 3.960 -0.000 0.000 0.242 229 G HA3 0.134 4.094 3.960 -0.000 0.000 0.242 229 G C -1.312 173.577 174.900 -0.018 0.000 1.298 229 G CA -0.693 44.433 45.100 0.043 0.000 0.878 229 G HN 0.067 nan 8.290 nan 0.000 0.542 230 P HA -0.067 nan 4.420 nan 0.000 0.223 230 P C 0.673 177.896 177.300 -0.128 0.000 1.151 230 P CA 0.762 63.831 63.100 -0.053 0.000 0.787 230 P CB 0.475 32.158 31.700 -0.029 0.000 0.788 231 N N -0.689 117.878 118.700 -0.222 0.000 2.214 231 N HA 0.047 4.787 4.740 -0.000 0.000 0.214 231 N C 1.495 176.619 175.510 -0.642 0.000 1.132 231 N CA -0.220 52.535 53.050 -0.493 0.000 0.856 231 N CB -0.049 37.976 38.487 -0.770 0.000 1.020 231 N HN 0.054 nan 8.380 nan 0.000 0.509 232 L N 1.596 122.591 121.223 -0.379 0.000 1.971 232 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 232 L C 2.020 178.604 176.870 -0.477 0.000 1.072 232 L CA 2.031 56.636 54.840 -0.392 0.000 0.758 232 L CB -0.679 41.107 42.059 -0.455 0.000 0.889 232 L HN 0.260 nan 8.230 nan 0.000 0.433 233 H N -0.775 118.152 119.070 -0.238 0.000 2.457 233 H HA -0.079 4.477 4.556 -0.000 0.000 0.294 233 H C 2.345 177.600 175.328 -0.123 0.000 1.064 233 H CA 1.342 57.256 56.048 -0.224 0.000 1.330 233 H CB -0.102 29.503 29.762 -0.262 0.000 1.395 233 H HN 0.417 nan 8.280 nan 0.000 0.541 234 R N 0.324 120.777 120.500 -0.080 0.000 2.075 234 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 234 R C 1.654 178.037 176.300 0.139 0.000 1.126 234 R CA 1.196 57.282 56.100 -0.023 0.000 0.963 234 R CB -0.110 30.110 30.300 -0.132 0.000 0.858 234 R HN 0.158 nan 8.270 nan 0.000 0.435 235 Y N 1.081 121.448 120.300 0.112 0.000 2.200 235 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 235 Y C 2.226 178.257 175.900 0.218 0.000 1.137 235 Y CA 0.778 59.017 58.100 0.232 0.000 1.163 235 Y CB -0.711 37.872 38.460 0.206 0.000 0.988 235 Y HN 0.047 nan 8.280 nan 0.000 0.518 236 L N -0.487 120.868 121.223 0.221 0.000 2.046 236 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 236 L C 2.317 179.290 176.870 0.172 0.000 1.077 236 L CA 1.488 56.416 54.840 0.148 0.000 0.747 236 L CB -0.669 41.397 42.059 0.012 0.000 0.896 236 L HN 0.246 nan 8.230 nan 0.000 0.432 237 Q N -0.430 119.455 119.800 0.141 0.000 2.172 237 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 237 Q C 2.104 178.203 176.000 0.164 0.000 0.964 237 Q CA 1.250 57.124 55.803 0.119 0.000 0.855 237 Q CB 0.004 28.777 28.738 0.059 0.000 0.918 237 Q HN 0.477 nan 8.270 nan 0.000 0.444 238 E N 0.803 121.125 120.200 0.204 0.000 2.072 238 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 238 E C 2.008 178.636 176.600 0.047 0.000 0.985 238 E CA 0.748 57.259 56.400 0.185 0.000 0.801 238 E CB -0.007 29.882 29.700 0.315 0.000 0.750 238 E HN 0.300 nan 8.360 nan 0.000 0.452 239 M N -0.196 119.472 119.600 0.112 0.000 2.117 239 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 239 M C 2.183 178.508 176.300 0.043 0.000 1.065 239 M CA 2.122 57.359 55.300 -0.105 0.000 1.114 239 M CB -0.254 32.533 32.600 0.312 0.000 1.361 239 M HN 0.236 nan 8.290 nan 0.000 0.408 240 H N -0.186 118.969 119.070 0.142 0.000 2.353 240 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 240 H C 2.050 177.417 175.328 0.065 0.000 1.090 240 H CA 2.359 58.536 56.048 0.214 0.000 1.327 240 H CB -0.005 29.843 29.762 0.142 0.000 1.383 240 H HN 0.541 nan 8.280 nan 0.000 0.508 241 E N 0.470 120.784 120.200 0.190 0.000 2.072 241 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 241 E C 1.620 178.207 176.600 -0.021 0.000 0.985 241 E CA 1.125 57.576 56.400 0.086 0.000 0.801 241 E CB 0.104 29.858 29.700 0.089 0.000 0.750 241 E HN 0.514 nan 8.360 nan 0.000 0.452 242 K N -0.394 119.959 120.400 -0.078 0.000 2.361 242 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 242 K C 1.693 178.296 176.600 0.005 0.000 1.039 242 K CA 0.423 56.684 56.287 -0.044 0.000 1.001 242 K CB 0.895 33.269 32.500 -0.209 0.000 0.795 242 K HN 0.035 nan 8.250 nan 0.000 0.495 243 V N -0.648 119.166 119.914 -0.167 0.000 3.444 243 V HA -0.008 4.112 4.120 -0.000 0.000 0.210 243 V C 1.375 177.338 176.094 -0.218 0.000 1.217 243 V CA 0.369 62.547 62.300 -0.202 0.000 1.302 243 V CB -0.411 31.052 31.823 -0.599 0.000 1.341 243 V HN -0.007 nan 8.190 nan 0.000 0.522 244 F N 2.331 122.269 119.950 -0.020 0.000 2.333 244 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 244 F C 2.436 178.103 175.800 -0.222 0.000 1.083 244 F CA 1.437 59.377 58.000 -0.101 0.000 1.395 244 F CB -1.292 37.537 39.000 -0.285 0.000 1.056 244 F HN 0.376 nan 8.300 nan 0.000 0.529 245 D N -1.494 118.730 120.400 -0.294 0.000 2.310 245 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 245 D C 1.600 177.713 176.300 -0.313 0.000 0.965 245 D CA 1.262 55.097 54.000 -0.275 0.000 0.879 245 D CB -0.826 39.788 40.800 -0.311 0.000 0.921 245 D HN 0.419 nan 8.370 nan 0.000 0.510 246 H N -2.372 116.695 119.070 -0.004 0.000 2.586 246 H HA 0.283 4.839 4.556 -0.000 0.000 0.273 246 H C -0.497 174.586 175.328 -0.408 0.000 0.997 246 H CA 0.103 56.031 56.048 -0.201 0.000 1.177 246 H CB 0.189 29.759 29.762 -0.320 0.000 1.471 246 H HN 0.492 nan 8.280 nan 0.000 0.538 247 Y N -0.517 119.866 120.300 0.137 0.000 2.693 247 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 247 Y C 0.997 177.018 175.900 0.202 0.000 1.092 247 Y CA -0.455 57.746 58.100 0.169 0.000 1.131 247 Y CB 0.866 39.436 38.460 0.183 0.000 1.318 247 Y HN 0.036 nan 8.280 nan 0.000 0.510 248 D N -0.383 120.267 120.400 0.416 0.000 2.593 248 D HA 0.608 5.248 4.640 -0.000 0.000 0.241 248 D C 0.103 176.668 176.300 0.441 0.000 1.257 248 D CA 0.212 54.435 54.000 0.371 0.000 0.828 248 D CB -0.071 40.910 40.800 0.301 0.000 1.049 248 D HN 0.692 nan 8.370 nan 0.000 0.490 249 A N -0.054 123.038 122.820 0.455 0.000 2.316 249 A HA 0.668 4.988 4.320 -0.000 0.000 0.284 249 A C 0.519 178.287 177.584 0.307 0.000 1.115 249 A CA -0.285 52.012 52.037 0.433 0.000 0.812 249 A CB 1.355 20.618 19.000 0.437 0.000 1.064 249 A HN 0.797 nan 8.150 nan 0.000 0.489 250 V N 2.357 122.407 119.914 0.226 0.000 2.607 250 V HA 0.635 4.755 4.120 -0.000 0.000 0.289 250 V C 0.418 176.408 176.094 -0.174 0.000 1.053 250 V CA 0.545 62.717 62.300 -0.215 0.000 0.996 250 V CB 1.480 32.940 31.823 -0.606 0.000 0.995 250 V HN 1.208 nan 8.190 nan 0.000 0.476 251 T N 4.099 118.462 114.554 -0.318 0.000 2.841 251 T HA 0.854 5.204 4.350 -0.000 0.000 0.283 251 T C -0.546 174.055 174.700 -0.166 0.000 1.000 251 T CA -0.198 61.790 62.100 -0.187 0.000 0.977 251 T CB 1.600 70.266 68.868 -0.336 0.000 0.979 251 T HN 1.406 nan 8.240 nan 0.000 0.446 252 A N 1.981 124.797 122.820 -0.006 0.000 2.374 252 A HA 0.889 5.209 4.320 -0.000 0.000 0.305 252 A C 0.164 177.857 177.584 0.180 0.000 1.053 252 A CA -0.759 51.266 52.037 -0.021 0.000 0.726 252 A CB 1.367 20.305 19.000 -0.103 0.000 1.229 252 A HN 1.329 nan 8.150 nan 0.000 0.431 253 G N 0.616 109.502 108.800 0.144 0.000 2.379 253 G HA2 0.517 4.477 3.960 -0.000 0.000 0.327 253 G HA3 0.517 4.477 3.960 -0.000 0.000 0.327 253 G C -0.492 174.521 174.900 0.188 0.000 1.145 253 G CA -0.337 44.869 45.100 0.176 0.000 0.905 253 G HN 0.724 nan 8.290 nan 0.000 0.466 254 E N 2.703 122.995 120.200 0.153 0.000 1.996 254 E HA 0.143 4.493 4.350 -0.000 0.000 0.280 254 E C -0.060 176.649 176.600 0.182 0.000 1.092 254 E CA -0.342 56.186 56.400 0.215 0.000 0.862 254 E CB 0.375 30.135 29.700 0.100 0.000 1.066 254 E HN 0.371 nan 8.360 nan 0.000 0.396 255 I N 6.360 127.030 120.570 0.167 0.000 2.204 255 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 255 I C 0.022 176.228 176.117 0.149 0.000 1.112 255 I CA -0.431 60.828 61.300 -0.068 0.000 1.502 255 I CB -0.444 37.313 38.000 -0.404 0.000 1.499 255 I HN 0.402 nan 8.210 nan 0.000 0.661 256 F N 3.142 123.107 119.950 0.026 0.000 2.456 256 F HA 0.503 5.030 4.527 -0.000 0.000 0.358 256 F C 1.419 177.191 175.800 -0.047 0.000 1.095 256 F CA 0.816 58.769 58.000 -0.078 0.000 1.216 256 F CB 1.002 39.755 39.000 -0.412 0.000 1.125 256 F HN 0.532 nan 8.300 nan 0.000 0.549 257 G N 3.389 111.811 108.800 -0.630 0.000 2.253 257 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 257 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 257 G C 0.237 175.023 174.900 -0.190 0.000 0.998 257 G CA -0.031 44.835 45.100 -0.389 0.000 0.621 257 G HN 1.248 nan 8.290 nan 0.000 0.524 258 A N 1.204 123.949 122.820 -0.124 0.000 2.425 258 A HA 0.651 4.971 4.320 -0.000 0.000 0.249 258 A C -1.496 176.048 177.584 -0.067 0.000 1.084 258 A CA -0.557 51.444 52.037 -0.059 0.000 0.781 258 A CB 0.166 19.134 19.000 -0.054 0.000 1.019 258 A HN 0.214 nan 8.150 nan 0.000 0.490 259 P HA 0.054 nan 4.420 nan 0.000 0.268 259 P C 0.946 178.233 177.300 -0.023 0.000 1.205 259 P CA -0.433 62.646 63.100 -0.034 0.000 0.771 259 P CB 0.486 32.179 31.700 -0.012 0.000 0.858 260 L N 4.035 125.232 121.223 -0.042 0.000 2.081 260 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 260 L C 1.846 178.709 176.870 -0.011 0.000 1.080 260 L CA 1.926 56.741 54.840 -0.042 0.000 0.754 260 L CB -1.164 40.860 42.059 -0.059 0.000 0.893 260 L HN 0.461 nan 8.230 nan 0.000 0.433 261 N N -0.840 117.858 118.700 -0.002 0.000 2.519 261 N HA -0.229 4.510 4.740 -0.000 0.000 0.186 261 N C 1.404 176.936 175.510 0.038 0.000 1.062 261 N CA 1.225 54.281 53.050 0.010 0.000 0.910 261 N CB -0.318 38.171 38.487 0.003 0.000 0.958 261 N HN 0.633 nan 8.380 nan 0.000 0.445 262 Q N -0.200 119.645 119.800 0.075 0.000 2.356 262 Q HA 0.195 4.535 4.340 -0.000 0.000 0.205 262 Q C 1.800 177.962 176.000 0.270 0.000 0.901 262 Q CA -0.117 55.777 55.803 0.151 0.000 0.938 262 Q CB 0.593 29.459 28.738 0.212 0.000 1.081 262 Q HN 0.141 nan 8.270 nan 0.000 0.517 263 V N 1.691 121.712 119.914 0.178 0.000 2.392 263 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 263 V C -0.926 175.312 176.094 0.239 0.000 1.059 263 V CA 1.820 64.236 62.300 0.192 0.000 1.051 263 V CB -1.264 30.563 31.823 0.006 0.000 0.658 263 V HN 0.250 nan 8.190 nan 0.000 0.455 264 P HA -0.127 nan 4.420 nan 0.000 0.219 264 P C 1.758 179.085 177.300 0.045 0.000 1.146 264 P CA 1.244 64.394 63.100 0.084 0.000 0.808 264 P CB -0.077 31.649 31.700 0.044 0.000 0.779 265 L N -3.191 118.024 121.223 -0.014 0.000 2.201 265 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 265 L C 1.916 178.611 176.870 -0.292 0.000 1.105 265 L CA 1.203 55.849 54.840 -0.324 0.000 0.775 265 L CB -0.715 40.904 42.059 -0.734 0.000 0.913 265 L HN -0.039 nan 8.230 nan 0.000 0.440 266 F N -0.171 119.770 119.950 -0.016 0.000 2.317 266 F HA 0.005 4.532 4.527 -0.000 0.000 0.293 266 F C 2.083 177.891 175.800 0.013 0.000 1.085 266 F CA 0.872 58.907 58.000 0.058 0.000 1.390 266 F CB -0.047 38.995 39.000 0.069 0.000 1.077 266 F HN -0.017 nan 8.300 nan 0.000 0.517 267 I N -3.960 116.738 120.570 0.212 0.000 4.181 267 I HA 0.185 4.355 4.170 -0.000 0.000 0.331 267 I C 0.303 176.502 176.117 0.137 0.000 1.312 267 I CA -0.215 61.173 61.300 0.148 0.000 1.146 267 I CB -0.183 37.899 38.000 0.137 0.000 1.074 267 I HN -0.207 nan 8.210 nan 0.000 0.402 268 D N 3.026 123.486 120.400 0.101 0.000 2.472 268 D HA -0.062 4.578 4.640 -0.000 0.000 0.248 268 D C 1.509 177.858 176.300 0.081 0.000 1.174 268 D CA 0.855 54.919 54.000 0.107 0.000 0.883 268 D CB 1.406 42.224 40.800 0.030 0.000 1.149 268 D HN 0.430 nan 8.370 nan 0.000 0.488 269 S N 4.468 120.261 115.700 0.155 0.000 2.419 269 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 269 S C 1.661 176.269 174.600 0.012 0.000 1.019 269 S CA 0.726 59.000 58.200 0.124 0.000 0.982 269 S CB -0.083 63.246 63.200 0.215 0.000 0.789 269 S HN 0.581 nan 8.310 nan 0.000 0.490 270 R N 0.900 121.359 120.500 -0.067 0.000 2.235 270 R HA 0.175 4.515 4.340 -0.000 0.000 0.213 270 R C 2.351 178.571 176.300 -0.133 0.000 1.059 270 R CA 0.877 56.888 56.100 -0.147 0.000 0.997 270 R CB -0.185 29.937 30.300 -0.297 0.000 0.884 270 R HN 0.452 nan 8.270 nan 0.000 0.462 271 R N 0.711 121.138 120.500 -0.122 0.000 2.276 271 R HA 0.070 4.410 4.340 -0.000 0.000 0.196 271 R C 0.041 176.238 176.300 -0.172 0.000 0.961 271 R CA 0.103 56.123 56.100 -0.134 0.000 1.024 271 R CB 0.126 30.345 30.300 -0.135 0.000 0.940 271 R HN 0.016 nan 8.270 nan 0.000 0.480 272 K N 0.768 121.030 120.400 -0.229 0.000 3.419 272 K HA -0.261 4.059 4.320 -0.000 0.000 0.272 272 K C -0.274 176.027 176.600 -0.497 0.000 0.973 272 K CA 0.698 56.663 56.287 -0.536 0.000 0.749 272 K CB -0.881 31.286 32.500 -0.556 0.000 1.403 272 K HN 0.422 nan 8.250 nan 0.000 0.456 273 E N -0.282 119.802 120.200 -0.193 0.000 3.076 273 E HA 0.327 4.676 4.350 -0.000 0.000 0.279 273 E C 0.293 176.936 176.600 0.071 0.000 0.945 273 E CA -0.491 55.900 56.400 -0.015 0.000 1.046 273 E CB 0.394 30.095 29.700 0.002 0.000 2.828 273 E HN 0.134 nan 8.360 nan 0.000 0.582 274 L N 1.397 122.649 121.223 0.048 0.000 2.332 274 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 274 L C 0.491 177.357 176.870 -0.006 0.000 1.016 274 L CA -0.648 54.194 54.840 0.003 0.000 0.809 274 L CB 1.085 43.158 42.059 0.024 0.000 1.280 274 L HN 0.232 nan 8.230 nan 0.000 0.447 275 D N 0.767 121.088 120.400 -0.131 0.000 2.201 275 D HA 0.079 4.718 4.640 -0.000 0.000 0.209 275 D C 0.268 176.478 176.300 -0.150 0.000 0.961 275 D CA 1.265 55.121 54.000 -0.240 0.000 0.861 275 D CB 0.480 40.788 40.800 -0.819 0.000 0.997 275 D HN 0.460 nan 8.370 nan 0.000 0.486 276 M N -1.257 118.231 119.600 -0.186 0.000 2.622 276 M HA 0.711 5.191 4.480 -0.000 0.000 0.276 276 M C -1.773 174.437 176.300 -0.151 0.000 1.265 276 M CA -1.128 54.124 55.300 -0.080 0.000 0.850 276 M CB 2.963 35.540 32.600 -0.038 0.000 1.720 276 M HN -0.233 nan 8.290 nan 0.000 0.465 277 A N 1.133 123.839 122.820 -0.190 0.000 2.401 277 A HA 0.892 5.212 4.320 -0.000 0.000 0.310 277 A C -1.898 175.486 177.584 -0.333 0.000 1.075 277 A CA -0.550 51.370 52.037 -0.193 0.000 0.746 277 A CB 1.195 20.119 19.000 -0.127 0.000 1.277 277 A HN 0.725 nan 8.150 nan 0.000 0.425 278 F N 1.528 121.346 119.950 -0.220 0.000 2.411 278 F HA 0.505 5.032 4.527 -0.000 0.000 0.352 278 F C 1.066 176.684 175.800 -0.303 0.000 1.123 278 F CA 0.112 57.959 58.000 -0.255 0.000 1.044 278 F CB 2.241 41.014 39.000 -0.379 0.000 1.135 278 F HN 0.636 nan 8.300 nan 0.000 0.461 279 T N -1.036 113.375 114.554 -0.240 0.000 2.950 279 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 279 T C -0.177 174.121 174.700 -0.671 0.000 1.035 279 T CA -0.510 61.407 62.100 -0.305 0.000 1.028 279 T CB 1.386 70.121 68.868 -0.220 0.000 1.109 279 T HN 0.307 nan 8.240 nan 0.000 0.514 280 F N -0.455 119.483 119.950 -0.020 0.000 2.683 280 F HA 0.308 4.836 4.527 0.000 0.000 0.306 280 F C 1.214 176.962 175.800 -0.087 0.000 1.102 280 F CA -0.837 57.163 58.000 -0.001 0.000 1.244 280 F CB -0.192 38.854 39.000 0.076 0.000 1.029 280 F HN 0.512 nan 8.300 nan 0.000 0.545 281 D N 0.657 121.010 120.400 -0.079 0.000 2.104 281 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 281 D C 2.213 178.477 176.300 -0.059 0.000 0.994 281 D CA 1.346 55.302 54.000 -0.074 0.000 0.830 281 D CB -0.031 40.696 40.800 -0.122 0.000 0.959 281 D HN 0.170 nan 8.370 nan 0.000 0.452 282 L N 0.223 121.318 121.223 -0.213 0.000 2.023 282 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 282 L C 1.938 178.797 176.870 -0.018 0.000 1.073 282 L CA 1.273 55.938 54.840 -0.293 0.000 0.745 282 L CB -0.459 41.228 42.059 -0.620 0.000 0.900 282 L HN 0.085 nan 8.230 nan 0.000 0.435 283 I N -0.726 119.831 120.570 -0.021 0.000 2.567 283 I HA -0.204 3.966 4.170 -0.000 0.000 0.257 283 I C 1.224 177.623 176.117 0.470 0.000 1.184 283 I CA 0.890 62.384 61.300 0.325 0.000 1.451 283 I CB -0.100 38.038 38.000 0.231 0.000 1.089 283 I HN 0.273 nan 8.210 nan 0.000 0.441 284 R N -0.371 120.340 120.500 0.351 0.000 2.586 284 R HA 0.034 4.374 4.340 -0.000 0.000 0.336 284 R C 1.214 177.674 176.300 0.267 0.000 1.060 284 R CA -0.125 56.150 56.100 0.292 0.000 1.079 284 R CB -0.478 29.953 30.300 0.218 0.000 1.317 284 R HN 0.502 nan 8.270 nan 0.000 0.568 285 Y N 1.254 121.627 120.300 0.122 0.000 2.403 285 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 285 Y C 0.474 176.421 175.900 0.078 0.000 1.143 285 Y CA 0.844 58.987 58.100 0.071 0.000 1.257 285 Y CB -0.179 38.321 38.460 0.066 0.000 0.984 285 Y HN -0.051 nan 8.280 nan 0.000 0.550 286 D N -0.599 119.660 120.400 -0.236 0.000 2.623 286 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 286 D C -0.243 175.982 176.300 -0.125 0.000 1.294 286 D CA -0.315 53.469 54.000 -0.360 0.000 0.824 286 D CB -0.244 40.254 40.800 -0.503 0.000 1.070 286 D HN 0.163 nan 8.370 nan 0.000 0.487 287 R N 0.864 121.335 120.500 -0.049 0.000 2.407 287 R HA 0.705 5.045 4.340 -0.000 0.000 0.303 287 R C -0.301 175.954 176.300 -0.074 0.000 0.981 287 R CA -0.473 55.601 56.100 -0.044 0.000 0.905 287 R CB 1.202 31.515 30.300 0.022 0.000 1.099 287 R HN 0.060 nan 8.270 nan 0.000 0.459 288 A N 3.942 126.694 122.820 -0.113 0.000 2.346 288 A HA 0.180 4.500 4.320 -0.000 0.000 0.252 288 A C 1.046 178.562 177.584 -0.113 0.000 1.089 288 A CA -0.290 51.661 52.037 -0.145 0.000 0.797 288 A CB 0.096 18.965 19.000 -0.219 0.000 1.047 288 A HN 0.921 nan 8.150 nan 0.000 0.494 289 L N -0.163 120.994 121.223 -0.110 0.000 2.127 289 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 289 L C 1.808 178.660 176.870 -0.030 0.000 1.089 289 L CA 1.812 56.607 54.840 -0.075 0.000 0.757 289 L CB -0.602 41.413 42.059 -0.073 0.000 0.899 289 L HN 0.950 nan 8.230 nan 0.000 0.434 290 D N -0.573 119.782 120.400 -0.075 0.000 2.371 290 D HA -0.156 4.484 4.640 -0.000 0.000 0.221 290 D C 1.019 177.349 176.300 0.050 0.000 0.986 290 D CA 0.120 54.117 54.000 -0.005 0.000 0.899 290 D CB -0.093 40.562 40.800 -0.242 0.000 0.902 290 D HN 0.235 nan 8.370 nan 0.000 0.530 291 R N -1.797 118.702 120.500 -0.002 0.000 3.922 291 R HA -0.151 4.189 4.340 -0.000 0.000 0.447 291 R C 0.466 176.776 176.300 0.016 0.000 1.035 291 R CA 1.483 57.650 56.100 0.111 0.000 1.289 291 R CB -2.360 28.163 30.300 0.372 0.000 1.906 291 R HN 0.624 nan 8.270 nan 0.000 0.540 292 W N -0.924 120.093 121.300 -0.473 0.000 2.865 292 W HA 0.322 4.982 4.660 -0.000 0.000 0.300 292 W C 0.251 176.478 176.519 -0.487 0.000 1.096 292 W CA -0.189 56.765 57.345 -0.651 0.000 1.524 292 W CB -0.169 28.513 29.460 -1.297 0.000 0.991 292 W HN -0.051 nan 8.180 nan 0.000 0.571 293 H N 1.769 120.461 119.070 -0.630 0.000 2.496 293 H HA 0.431 4.987 4.556 -0.000 0.000 0.342 293 H C 0.579 175.734 175.328 -0.288 0.000 1.170 293 H CA 0.748 56.496 56.048 -0.499 0.000 1.274 293 H CB 1.893 31.257 29.762 -0.663 0.000 1.538 293 H HN -0.186 nan 8.280 nan 0.000 0.542 294 T N -0.480 114.038 114.554 -0.061 0.000 2.940 294 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 294 T C -0.266 174.376 174.700 -0.098 0.000 1.033 294 T CA -0.918 61.134 62.100 -0.081 0.000 1.033 294 T CB 1.027 69.860 68.868 -0.059 0.000 1.079 294 T HN 0.374 nan 8.240 nan 0.000 0.496 295 I N 1.863 122.360 120.570 -0.121 0.000 2.498 295 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 295 I C -2.551 173.485 176.117 -0.136 0.000 1.032 295 I CA -2.845 58.376 61.300 -0.131 0.000 1.073 295 I CB 2.502 40.414 38.000 -0.146 0.000 1.251 295 I HN 0.438 nan 8.210 nan 0.000 0.426 296 P HA 0.175 nan 4.420 nan 0.000 0.264 296 P C -0.909 176.323 177.300 -0.113 0.000 1.193 296 P CA -0.111 62.939 63.100 -0.084 0.000 0.763 296 P CB 0.492 32.161 31.700 -0.051 0.000 0.810 297 R N 1.042 121.469 120.500 -0.121 0.000 2.867 297 R HA 0.691 5.031 4.340 -0.000 0.000 0.268 297 R C 0.146 176.463 176.300 0.028 0.000 1.014 297 R CA -0.564 55.470 56.100 -0.110 0.000 0.946 297 R CB 1.465 31.536 30.300 -0.381 0.000 1.208 297 R HN 0.466 nan 8.270 nan 0.000 0.477 298 T N -2.634 111.968 114.554 0.079 0.000 2.905 298 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 298 T C 1.010 175.764 174.700 0.091 0.000 1.031 298 T CA -0.795 61.346 62.100 0.067 0.000 1.002 298 T CB 0.876 69.752 68.868 0.014 0.000 1.200 298 T HN 0.309 nan 8.240 nan 0.000 0.560 299 L N 1.239 122.427 121.223 -0.058 0.000 2.127 299 L HA 0.137 4.477 4.340 -0.000 0.000 0.211 299 L C 2.710 179.506 176.870 -0.124 0.000 1.089 299 L CA 2.442 57.136 54.840 -0.243 0.000 0.757 299 L CB -1.522 40.283 42.059 -0.423 0.000 0.899 299 L HN 0.909 nan 8.230 nan 0.000 0.434 300 A N -0.519 122.267 122.820 -0.056 0.000 1.865 300 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 300 A C 2.027 179.613 177.584 0.003 0.000 1.191 300 A CA 2.068 54.086 52.037 -0.032 0.000 0.623 300 A CB -0.925 18.067 19.000 -0.013 0.000 0.826 300 A HN 0.579 nan 8.150 nan 0.000 0.444 301 D N -1.236 119.210 120.400 0.076 0.000 2.117 301 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 301 D C 1.697 178.086 176.300 0.149 0.000 0.987 301 D CA 1.451 55.538 54.000 0.145 0.000 0.829 301 D CB -0.438 40.502 40.800 0.233 0.000 0.961 301 D HN 0.502 nan 8.370 nan 0.000 0.460 302 F N 2.699 122.617 119.950 -0.054 0.000 2.046 302 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 302 F C 2.572 178.101 175.800 -0.451 0.000 1.123 302 F CA 1.859 59.611 58.000 -0.413 0.000 1.199 302 F CB -0.067 38.630 39.000 -0.505 0.000 0.972 302 F HN -0.149 nan 8.300 nan 0.000 0.474 303 R N 0.243 120.594 120.500 -0.249 0.000 2.092 303 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 303 R C 1.962 178.140 176.300 -0.203 0.000 1.119 303 R CA 1.689 57.557 56.100 -0.386 0.000 0.970 303 R CB -1.128 28.934 30.300 -0.396 0.000 0.864 303 R HN 0.411 nan 8.270 nan 0.000 0.440 304 Q N 0.596 120.321 119.800 -0.126 0.000 2.170 304 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 304 Q C 1.808 177.743 176.000 -0.108 0.000 0.976 304 Q CA 2.168 57.926 55.803 -0.074 0.000 0.858 304 Q CB 0.041 28.757 28.738 -0.037 0.000 0.907 304 Q HN 0.425 nan 8.270 nan 0.000 0.433 305 T N 0.902 115.356 114.554 -0.166 0.000 2.777 305 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 305 T C 1.810 176.354 174.700 -0.260 0.000 1.040 305 T CA 0.784 62.768 62.100 -0.193 0.000 1.141 305 T CB -0.098 68.640 68.868 -0.217 0.000 0.868 305 T HN 0.199 nan 8.240 nan 0.000 0.444 306 I N 1.385 121.736 120.570 -0.365 0.000 2.226 306 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 306 I C 2.241 178.211 176.117 -0.244 0.000 1.100 306 I CA 1.153 62.237 61.300 -0.359 0.000 1.374 306 I CB -0.335 37.404 38.000 -0.435 0.000 1.057 306 I HN 0.157 nan 8.210 nan 0.000 0.413 307 D N 1.085 121.416 120.400 -0.114 0.000 2.097 307 D HA -0.172 4.467 4.640 -0.000 0.000 0.195 307 D C 2.159 178.438 176.300 -0.036 0.000 0.989 307 D CA 1.285 55.298 54.000 0.021 0.000 0.827 307 D CB -0.217 40.626 40.800 0.072 0.000 0.966 307 D HN 0.309 nan 8.370 nan 0.000 0.456 308 K N 0.371 120.728 120.400 -0.071 0.000 2.057 308 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 308 K C 2.211 178.756 176.600 -0.092 0.000 1.049 308 K CA 0.648 56.893 56.287 -0.069 0.000 0.931 308 K CB -0.095 32.361 32.500 -0.073 0.000 0.714 308 K HN -0.009 nan 8.250 nan 0.000 0.440 309 V N 1.533 121.363 119.914 -0.141 0.000 2.358 309 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 309 V C 1.958 177.952 176.094 -0.166 0.000 1.047 309 V CA 2.123 64.325 62.300 -0.163 0.000 1.035 309 V CB -0.466 31.226 31.823 -0.219 0.000 0.658 309 V HN 0.370 nan 8.190 nan 0.000 0.452 310 D N 0.422 120.705 120.400 -0.194 0.000 2.144 310 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 310 D C 2.085 178.329 176.300 -0.094 0.000 0.984 310 D CA 1.415 55.295 54.000 -0.200 0.000 0.834 310 D CB -0.140 40.503 40.800 -0.262 0.000 0.955 310 D HN 0.368 nan 8.370 nan 0.000 0.465 311 A N 0.237 123.028 122.820 -0.048 0.000 2.019 311 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 311 A C 2.129 179.703 177.584 -0.017 0.000 1.164 311 A CA 0.801 52.830 52.037 -0.014 0.000 0.644 311 A CB -0.574 18.423 19.000 -0.004 0.000 0.805 311 A HN 0.339 nan 8.150 nan 0.000 0.449 312 I N -0.138 120.410 120.570 -0.037 0.000 2.493 312 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 312 I C 2.746 178.861 176.117 -0.003 0.000 1.160 312 I CA 1.154 62.441 61.300 -0.022 0.000 1.445 312 I CB -1.390 36.587 38.000 -0.039 0.000 1.086 312 I HN 0.366 nan 8.210 nan 0.000 0.433 313 A N 0.352 123.158 122.820 -0.025 0.000 2.067 313 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 313 A C 1.811 179.435 177.584 0.066 0.000 1.158 313 A CA 1.081 53.126 52.037 0.012 0.000 0.661 313 A CB -0.905 18.065 19.000 -0.051 0.000 0.801 313 A HN 0.483 nan 8.150 nan 0.000 0.452 314 G N -1.701 107.126 108.800 0.044 0.000 2.582 314 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.300 314 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.300 314 G C 0.837 175.759 174.900 0.037 0.000 1.300 314 G CA 1.493 46.625 45.100 0.055 0.000 0.959 314 G HN 1.311 nan 8.290 nan 0.000 0.548 315 E N -2.222 117.968 120.200 -0.018 0.000 2.340 315 E HA 0.328 4.678 4.350 -0.000 0.000 0.194 315 E C 1.996 178.402 176.600 -0.322 0.000 0.996 315 E CA 1.600 57.870 56.400 -0.216 0.000 0.869 315 E CB -0.078 29.370 29.700 -0.419 0.000 0.835 315 E HN 0.758 nan 8.360 nan 0.000 0.493 316 Y N -0.584 119.768 120.300 0.088 0.000 2.467 316 Y HA 0.459 5.009 4.550 -0.000 0.000 0.250 316 Y C 1.553 177.538 175.900 0.142 0.000 1.155 316 Y CA -0.286 57.872 58.100 0.096 0.000 1.249 316 Y CB 1.159 39.656 38.460 0.060 0.000 1.146 316 Y HN 0.323 nan 8.280 nan 0.000 0.524 317 G N -0.723 108.241 108.800 0.273 0.000 2.521 317 G HA2 0.396 4.356 3.960 -0.000 0.000 0.323 317 G HA3 0.396 4.356 3.960 -0.000 0.000 0.323 317 G C -1.690 173.445 174.900 0.393 0.000 1.211 317 G CA -0.499 44.763 45.100 0.269 0.000 0.979 317 G HN 0.215 nan 8.290 nan 0.000 0.490 318 W N 0.483 121.841 121.300 0.096 0.000 3.372 318 W HA 0.374 5.034 4.660 -0.000 0.000 0.315 318 W C -1.549 174.988 176.519 0.030 0.000 1.223 318 W CA -0.676 56.731 57.345 0.102 0.000 1.202 318 W CB 2.093 31.716 29.460 0.271 0.000 1.367 318 W HN 0.423 nan 8.180 nan 0.000 0.531 319 N N 1.842 120.135 118.700 -0.679 0.000 2.404 319 N HA 0.407 5.147 4.740 -0.000 0.000 0.297 319 N C -0.145 175.059 175.510 -0.510 0.000 1.163 319 N CA -0.089 52.668 53.050 -0.489 0.000 0.864 319 N CB 2.185 40.416 38.487 -0.426 0.000 1.247 319 N HN 0.318 nan 8.380 nan 0.000 0.510 320 T N -2.257 112.082 114.554 -0.358 0.000 2.944 320 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 320 T C -0.662 174.025 174.700 -0.020 0.000 1.010 320 T CA -0.559 61.408 62.100 -0.221 0.000 1.025 320 T CB 1.013 69.404 68.868 -0.795 0.000 1.079 320 T HN 0.320 nan 8.240 nan 0.000 0.516 321 F N 2.471 122.468 119.950 0.078 0.000 2.561 321 F HA 0.685 5.212 4.527 -0.000 0.000 0.313 321 F C -1.860 174.136 175.800 0.328 0.000 1.126 321 F CA -1.657 56.364 58.000 0.035 0.000 0.918 321 F CB 1.633 40.593 39.000 -0.067 0.000 1.199 321 F HN 0.802 nan 8.300 nan 0.000 0.444 322 F N 4.480 124.053 119.950 -0.628 0.000 2.654 322 F HA 0.581 5.108 4.527 -0.000 0.000 0.308 322 F C -1.410 174.176 175.800 -0.357 0.000 1.108 322 F CA -1.164 56.727 58.000 -0.181 0.000 0.957 322 F CB 1.228 40.300 39.000 0.120 0.000 1.309 322 F HN 0.337 nan 8.300 nan 0.000 0.446 323 L N 1.476 122.755 121.223 0.093 0.000 2.766 323 L HA 0.609 4.949 4.340 -0.000 0.000 0.242 323 L C 0.514 177.663 176.870 0.465 0.000 1.136 323 L CA 0.263 55.183 54.840 0.133 0.000 0.933 323 L CB 0.734 42.920 42.059 0.212 0.000 1.241 323 L HN 0.995 nan 8.230 nan 0.000 0.522 324 G N 0.026 109.130 108.800 0.507 0.000 2.673 324 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 324 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 324 G C -1.824 173.238 174.900 0.269 0.000 1.450 324 G CA -0.315 45.024 45.100 0.398 0.000 0.837 324 G HN 0.075 nan 8.290 nan 0.000 0.505 325 N N -2.151 116.437 118.700 -0.187 0.000 3.378 325 N HA 0.208 4.948 4.740 -0.000 0.000 0.294 325 N C 0.635 175.496 175.510 -1.081 0.000 1.544 325 N CA -0.342 52.370 53.050 -0.564 0.000 0.872 325 N CB 0.216 38.665 38.487 -0.063 0.000 1.670 325 N HN 0.605 nan 8.380 nan 0.000 0.551 326 H N -1.802 116.767 119.070 -0.834 0.000 2.563 326 H HA 0.227 4.783 4.556 -0.000 0.000 0.272 326 H C -0.834 174.293 175.328 -0.334 0.000 1.005 326 H CA 0.656 56.335 56.048 -0.614 0.000 1.171 326 H CB -0.268 29.253 29.762 -0.402 0.000 1.351 326 H HN 0.506 nan 8.280 nan 0.000 0.602 327 D N 0.300 120.282 120.400 -0.697 0.000 2.501 327 D HA 0.178 4.818 4.640 -0.000 0.000 0.224 327 D C -0.208 175.976 176.300 -0.195 0.000 1.202 327 D CA -0.095 53.637 54.000 -0.446 0.000 0.829 327 D CB 0.534 41.031 40.800 -0.505 0.000 1.023 327 D HN 0.304 nan 8.370 nan 0.000 0.499 328 N N 0.848 119.450 118.700 -0.162 0.000 2.525 328 N HA 0.279 5.019 4.740 -0.000 0.000 0.270 328 N C -2.774 172.711 175.510 -0.042 0.000 1.321 328 N CA -1.133 51.886 53.050 -0.051 0.000 0.797 328 N CB 3.205 41.730 38.487 0.064 0.000 1.529 328 N HN -0.197 nan 8.380 nan 0.000 0.491 329 P HA 0.070 nan 4.420 nan 0.000 0.271 329 P C -0.307 177.044 177.300 0.086 0.000 1.233 329 P CA -0.201 62.906 63.100 0.012 0.000 0.789 329 P CB 0.824 32.481 31.700 -0.072 0.000 0.951 330 R N 0.908 121.488 120.500 0.133 0.000 2.570 330 R HA 0.099 4.439 4.340 -0.000 0.000 0.277 330 R C 1.707 178.154 176.300 0.245 0.000 1.039 330 R CA 0.306 56.521 56.100 0.191 0.000 1.065 330 R CB -0.226 30.175 30.300 0.168 0.000 0.964 330 R HN 0.568 nan 8.270 nan 0.000 0.428 331 A N 3.636 126.649 122.820 0.322 0.000 1.884 331 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 331 A C 2.084 179.876 177.584 0.347 0.000 1.197 331 A CA 2.121 54.417 52.037 0.432 0.000 0.637 331 A CB -0.587 18.685 19.000 0.453 0.000 0.827 331 A HN 0.545 nan 8.150 nan 0.000 0.450 332 V N -0.307 119.745 119.914 0.230 0.000 2.515 332 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 332 V C 2.534 178.690 176.094 0.103 0.000 1.058 332 V CA 2.720 65.094 62.300 0.124 0.000 1.064 332 V CB -0.372 31.486 31.823 0.060 0.000 0.675 332 V HN 0.572 nan 8.190 nan 0.000 0.461 333 S N -1.564 114.213 115.700 0.128 0.000 2.406 333 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 333 S C 1.758 176.447 174.600 0.149 0.000 1.020 333 S CA 1.383 59.651 58.200 0.113 0.000 0.965 333 S CB -0.404 62.858 63.200 0.103 0.000 0.798 333 S HN 0.880 nan 8.310 nan 0.000 0.488 334 H N -0.792 118.281 119.070 0.005 0.000 2.329 334 H HA 0.052 4.608 4.556 -0.000 0.000 0.306 334 H C 1.116 176.342 175.328 -0.171 0.000 1.062 334 H CA 1.283 57.236 56.048 -0.158 0.000 1.364 334 H CB 0.063 29.618 29.762 -0.346 0.000 1.409 334 H HN 0.400 nan 8.280 nan 0.000 0.519 335 F N -0.057 119.975 119.950 0.137 0.000 2.717 335 F HA 0.263 4.790 4.527 -0.000 0.000 0.295 335 F C 1.606 177.500 175.800 0.157 0.000 1.117 335 F CA 0.402 58.458 58.000 0.094 0.000 1.361 335 F CB 0.460 39.509 39.000 0.082 0.000 1.112 335 F HN 0.133 nan 8.300 nan 0.000 0.594 336 G N -1.253 107.672 108.800 0.209 0.000 3.019 336 G HA2 0.253 4.213 3.960 -0.000 0.000 0.152 336 G HA3 0.253 4.213 3.960 -0.000 0.000 0.152 336 G C -1.374 173.492 174.900 -0.057 0.000 1.320 336 G CA -0.143 44.892 45.100 -0.110 0.000 1.013 336 G HN -0.037 nan 8.290 nan 0.000 0.593 337 D N 0.019 120.254 120.400 -0.276 0.000 2.542 337 D HA 0.201 4.841 4.640 -0.000 0.000 0.252 337 D C -0.415 175.864 176.300 -0.035 0.000 1.222 337 D CA -0.448 53.526 54.000 -0.044 0.000 0.895 337 D CB 1.621 42.428 40.800 0.012 0.000 1.207 337 D HN 0.289 nan 8.370 nan 0.000 0.558 338 D N 2.584 122.999 120.400 0.025 0.000 2.328 338 D HA -0.011 4.628 4.640 -0.000 0.000 0.226 338 D C 0.359 176.677 176.300 0.030 0.000 1.066 338 D CA -0.186 53.823 54.000 0.015 0.000 0.861 338 D CB 0.010 40.823 40.800 0.023 0.000 0.912 338 D HN 0.174 nan 8.370 nan 0.000 0.521 339 R N 1.376 121.926 120.500 0.082 0.000 2.679 339 R HA 0.076 4.416 4.340 -0.000 0.000 0.268 339 R C -1.212 175.095 176.300 0.011 0.000 1.044 339 R CA -0.872 55.272 56.100 0.073 0.000 1.105 339 R CB 0.216 30.615 30.300 0.164 0.000 0.989 339 R HN 0.052 nan 8.270 nan 0.000 0.447 340 P HA -0.284 nan 4.420 nan 0.000 0.217 340 P C 0.796 178.001 177.300 -0.158 0.000 1.151 340 P CA 1.595 64.642 63.100 -0.088 0.000 0.849 340 P CB 0.103 31.750 31.700 -0.089 0.000 0.787 341 Q N -1.489 118.151 119.800 -0.266 0.000 2.435 341 Q HA -0.104 4.236 4.340 -0.000 0.000 0.207 341 Q C 1.205 176.808 176.000 -0.661 0.000 0.956 341 Q CA 1.026 56.519 55.803 -0.518 0.000 0.917 341 Q CB -0.802 27.500 28.738 -0.727 0.000 0.997 341 Q HN 0.429 nan 8.270 nan 0.000 0.497 342 W N 0.339 121.598 121.300 -0.068 0.000 2.741 342 W HA 0.384 5.044 4.660 -0.000 0.000 0.317 342 W C 2.202 178.563 176.519 -0.263 0.000 1.029 342 W CA -0.721 56.537 57.345 -0.145 0.000 1.511 342 W CB 0.577 29.963 29.460 -0.123 0.000 1.025 342 W HN 0.009 nan 8.180 nan 0.000 0.554 343 R N 1.772 122.266 120.500 -0.009 0.000 2.094 343 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 343 R C 1.496 177.739 176.300 -0.094 0.000 1.137 343 R CA 2.421 58.480 56.100 -0.068 0.000 0.943 343 R CB -0.204 30.070 30.300 -0.044 0.000 0.850 343 R HN 0.243 nan 8.270 nan 0.000 0.433 344 E N -0.329 119.831 120.200 -0.066 0.000 2.047 344 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 344 E C 2.022 178.565 176.600 -0.093 0.000 0.987 344 E CA 1.106 57.473 56.400 -0.055 0.000 0.799 344 E CB -0.144 29.533 29.700 -0.038 0.000 0.752 344 E HN 0.493 nan 8.360 nan 0.000 0.449 345 A N 1.546 124.321 122.820 -0.075 0.000 1.877 345 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 345 A C 2.370 179.831 177.584 -0.206 0.000 1.186 345 A CA 2.126 54.127 52.037 -0.059 0.000 0.620 345 A CB -0.705 18.394 19.000 0.165 0.000 0.822 345 A HN 0.338 nan 8.150 nan 0.000 0.443 346 S N -0.001 115.384 115.700 -0.524 0.000 2.402 346 S HA 0.109 4.579 4.470 -0.000 0.000 0.229 346 S C 2.067 176.397 174.600 -0.450 0.000 1.021 346 S CA 1.213 58.815 58.200 -0.998 0.000 0.974 346 S CB -0.607 61.485 63.200 -1.848 0.000 0.800 346 S HN 0.895 nan 8.310 nan 0.000 0.484 347 A N 2.122 124.804 122.820 -0.230 0.000 1.972 347 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 347 A C 2.242 179.846 177.584 0.033 0.000 1.169 347 A CA 1.415 53.440 52.037 -0.020 0.000 0.635 347 A CB -0.489 18.550 19.000 0.066 0.000 0.810 347 A HN 0.610 nan 8.150 nan 0.000 0.446 348 K N -0.350 119.999 120.400 -0.085 0.000 2.103 348 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 348 K C 2.323 178.872 176.600 -0.085 0.000 1.052 348 K CA 0.896 57.076 56.287 -0.179 0.000 0.945 348 K CB -0.273 31.821 32.500 -0.676 0.000 0.722 348 K HN 0.409 nan 8.250 nan 0.000 0.443 349 A N 1.620 124.389 122.820 -0.084 0.000 1.902 349 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 349 A C 2.108 179.716 177.584 0.039 0.000 1.181 349 A CA 1.321 53.363 52.037 0.008 0.000 0.623 349 A CB -0.688 18.379 19.000 0.112 0.000 0.818 349 A HN 0.154 nan 8.150 nan 0.000 0.443 350 L N -0.933 120.304 121.223 0.023 0.000 2.141 350 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 350 L C 3.051 180.014 176.870 0.155 0.000 1.094 350 L CA 0.844 55.761 54.840 0.128 0.000 0.763 350 L CB -0.582 41.573 42.059 0.161 0.000 0.908 350 L HN 0.443 nan 8.230 nan 0.000 0.437 351 A N -0.114 122.731 122.820 0.043 0.000 1.902 351 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 351 A C 2.382 179.918 177.584 -0.080 0.000 1.181 351 A CA 2.306 54.202 52.037 -0.234 0.000 0.623 351 A CB -0.889 17.630 19.000 -0.803 0.000 0.818 351 A HN 0.357 nan 8.150 nan 0.000 0.443 352 T N -0.270 114.325 114.554 0.067 0.000 2.720 352 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 352 T C 1.885 176.634 174.700 0.082 0.000 1.037 352 T CA 1.613 63.753 62.100 0.067 0.000 1.144 352 T CB -0.456 68.496 68.868 0.139 0.000 0.864 352 T HN 0.159 nan 8.240 nan 0.000 0.444 353 V N 1.560 121.579 119.914 0.175 0.000 2.261 353 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 353 V C 2.807 178.959 176.094 0.097 0.000 1.047 353 V CA 2.171 64.624 62.300 0.255 0.000 1.015 353 V CB -1.214 30.882 31.823 0.454 0.000 0.642 353 V HN 0.529 nan 8.190 nan 0.000 0.446 354 T N 0.497 115.168 114.554 0.197 0.000 2.720 354 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 354 T C 1.634 176.400 174.700 0.109 0.000 1.037 354 T CA 1.524 63.788 62.100 0.273 0.000 1.144 354 T CB -0.317 68.802 68.868 0.418 0.000 0.864 354 T HN 0.313 nan 8.240 nan 0.000 0.444 355 L N 1.489 122.742 121.223 0.051 0.000 2.627 355 L HA 0.125 4.465 4.340 -0.000 0.000 0.233 355 L C 1.823 178.672 176.870 -0.035 0.000 1.144 355 L CA 0.661 55.504 54.840 0.005 0.000 0.892 355 L CB -0.311 41.711 42.059 -0.061 0.000 1.039 355 L HN 0.378 nan 8.230 nan 0.000 0.442 356 T N -5.501 109.032 114.554 -0.035 0.000 3.231 356 T HA 0.211 4.561 4.350 -0.000 0.000 0.292 356 T C 0.603 175.306 174.700 0.005 0.000 1.001 356 T CA -0.511 61.592 62.100 0.005 0.000 0.920 356 T CB 0.301 69.193 68.868 0.040 0.000 1.140 356 T HN -0.073 nan 8.240 nan 0.000 0.525 357 Q N 1.782 121.444 119.800 -0.231 0.000 2.260 357 Q HA 0.376 4.716 4.340 -0.000 0.000 0.242 357 Q C -0.201 175.614 176.000 -0.308 0.000 0.932 357 Q CA -0.432 55.073 55.803 -0.496 0.000 0.891 357 Q CB 1.762 29.795 28.738 -1.175 0.000 1.222 357 Q HN 0.410 nan 8.270 nan 0.000 0.453 358 R N 0.136 120.414 120.500 -0.369 0.000 2.267 358 R HA 0.452 4.792 4.340 -0.000 0.000 0.319 358 R C -0.096 175.905 176.300 -0.498 0.000 1.067 358 R CA 0.638 56.574 56.100 -0.274 0.000 0.936 358 R CB -0.068 30.102 30.300 -0.217 0.000 1.006 358 R HN 0.827 nan 8.270 nan 0.000 0.452 359 G N 1.504 109.998 108.800 -0.510 0.000 2.359 359 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.303 359 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.303 359 G C -1.289 173.645 174.900 0.056 0.000 1.293 359 G CA -0.956 43.667 45.100 -0.794 0.000 0.964 359 G HN 0.421 nan 8.290 nan 0.000 0.531 360 T N 3.665 118.368 114.554 0.248 0.000 2.738 360 T HA 0.612 4.962 4.350 -0.000 0.000 0.298 360 T C -2.279 172.675 174.700 0.423 0.000 0.962 360 T CA -0.683 61.694 62.100 0.463 0.000 0.972 360 T CB 1.715 70.923 68.868 0.567 0.000 0.928 360 T HN 0.516 nan 8.240 nan 0.000 0.474 361 P HA 0.368 nan 4.420 nan 0.000 0.279 361 P C -1.103 176.483 177.300 0.477 0.000 1.239 361 P CA -0.531 62.859 63.100 0.483 0.000 0.789 361 P CB 0.587 32.509 31.700 0.370 0.000 0.933 362 F N 2.377 122.597 119.950 0.450 0.000 2.449 362 F HA 0.445 4.972 4.527 -0.000 0.000 0.342 362 F C 0.587 176.666 175.800 0.465 0.000 1.127 362 F CA -0.706 57.593 58.000 0.499 0.000 0.975 362 F CB 1.305 40.617 39.000 0.519 0.000 1.146 362 F HN 0.105 nan 8.300 nan 0.000 0.444 363 I N 4.553 125.411 120.570 0.481 0.000 2.321 363 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 363 I C -0.543 175.641 176.117 0.112 0.000 0.998 363 I CA -0.748 60.752 61.300 0.334 0.000 1.227 363 I CB 0.986 39.150 38.000 0.273 0.000 1.368 363 I HN 0.386 nan 8.210 nan 0.000 0.466 364 F N 6.618 126.599 119.950 0.052 0.000 2.412 364 F HA 0.214 4.741 4.527 -0.000 0.000 0.348 364 F C 0.711 176.391 175.800 -0.200 0.000 1.102 364 F CA -0.740 57.232 58.000 -0.048 0.000 1.196 364 F CB 0.752 39.820 39.000 0.112 0.000 1.144 364 F HN 0.514 nan 8.300 nan 0.000 0.541 365 Q N 4.515 123.655 119.800 -1.099 0.000 2.308 365 Q HA 0.283 4.623 4.340 -0.000 0.000 0.313 365 Q C 0.777 176.684 176.000 -0.156 0.000 1.075 365 Q CA 0.655 56.164 55.803 -0.489 0.000 0.995 365 Q CB -0.002 28.672 28.738 -0.108 0.000 1.107 365 Q HN 1.173 nan 8.270 nan 0.000 0.380 366 G N 3.129 112.046 108.800 0.194 0.000 2.279 366 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 366 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 366 G C 0.420 175.285 174.900 -0.057 0.000 1.015 366 G CA 0.172 45.189 45.100 -0.138 0.000 0.621 366 G HN 0.675 nan 8.290 nan 0.000 0.506 367 D N 1.371 121.781 120.400 0.017 0.000 2.219 367 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 367 D C 2.429 178.628 176.300 -0.168 0.000 0.970 367 D CA 1.312 55.339 54.000 0.045 0.000 0.851 367 D CB -0.122 40.789 40.800 0.186 0.000 0.943 367 D HN 0.743 nan 8.370 nan 0.000 0.488 368 E N 0.713 120.708 120.200 -0.342 0.000 2.478 368 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 368 E C 1.689 178.274 176.600 -0.025 0.000 1.046 368 E CA 0.376 56.396 56.400 -0.633 0.000 0.870 368 E CB -0.283 29.245 29.700 -0.286 0.000 0.818 368 E HN 0.344 nan 8.360 nan 0.000 0.527 369 L N -0.406 120.830 121.223 0.022 0.000 2.590 369 L HA 0.301 4.641 4.340 -0.000 0.000 0.227 369 L C 1.210 178.104 176.870 0.040 0.000 1.099 369 L CA 0.318 55.188 54.840 0.051 0.000 0.872 369 L CB 0.200 42.191 42.059 -0.113 0.000 1.088 369 L HN 0.304 nan 8.230 nan 0.000 0.479 370 G N 0.963 109.792 108.800 0.048 0.000 2.165 370 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 370 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 370 G C 0.186 175.094 174.900 0.013 0.000 1.035 370 G CA -0.224 44.914 45.100 0.062 0.000 0.744 370 G HN 0.153 nan 8.290 nan 0.000 0.501 371 M N 0.913 120.501 119.600 -0.020 0.000 2.250 371 M HA 0.407 4.887 4.480 -0.000 0.000 0.325 371 M C 1.381 177.695 176.300 0.024 0.000 1.084 371 M CA 1.392 56.669 55.300 -0.039 0.000 1.161 371 M CB 0.499 33.043 32.600 -0.094 0.000 1.481 371 M HN 0.591 nan 8.290 nan 0.000 0.449 372 T N -1.084 113.479 114.554 0.014 0.000 2.807 372 T HA 0.468 4.818 4.350 -0.000 0.000 0.277 372 T C -0.034 174.698 174.700 0.053 0.000 1.006 372 T CA -1.214 60.908 62.100 0.037 0.000 1.006 372 T CB 0.855 69.725 68.868 0.004 0.000 1.274 372 T HN 0.529 nan 8.240 nan 0.000 0.569 373 N N 0.194 118.933 118.700 0.065 0.000 2.415 373 N HA 0.217 4.957 4.740 -0.000 0.000 0.248 373 N C -1.047 174.478 175.510 0.025 0.000 1.271 373 N CA -0.208 52.899 53.050 0.094 0.000 0.913 373 N CB -0.089 38.468 38.487 0.117 0.000 1.129 373 N HN 0.695 nan 8.380 nan 0.000 0.444 374 Y N 1.955 122.154 120.300 -0.168 0.000 2.320 374 Y HA 0.346 4.896 4.550 -0.000 0.000 0.324 374 Y C -1.888 173.706 175.900 -0.510 0.000 1.190 374 Y CA -2.017 55.815 58.100 -0.447 0.000 1.215 374 Y CB 1.233 39.200 38.460 -0.822 0.000 1.221 374 Y HN 0.442 nan 8.280 nan 0.000 0.486 375 P HA 0.101 nan 4.420 nan 0.000 0.231 375 P C -1.138 175.829 177.300 -0.556 0.000 1.811 375 P CA 0.104 62.816 63.100 -0.646 0.000 1.051 375 P CB -0.836 30.528 31.700 -0.559 0.000 1.951 376 F N 2.225 122.140 119.950 -0.059 0.000 2.563 376 F HA 0.066 4.593 4.527 -0.000 0.000 0.363 376 F C 1.856 177.656 175.800 -0.000 0.000 1.123 376 F CA 0.549 58.534 58.000 -0.025 0.000 1.307 376 F CB 0.539 39.394 39.000 -0.241 0.000 1.115 376 F HN 0.060 nan 8.300 nan 0.000 0.592 377 K N 0.202 120.711 120.400 0.182 0.000 2.399 377 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 377 K C 0.443 177.136 176.600 0.156 0.000 1.117 377 K CA 0.620 56.983 56.287 0.126 0.000 0.965 377 K CB 0.455 32.991 32.500 0.060 0.000 0.983 377 K HN 0.768 nan 8.250 nan 0.000 0.531 378 T N -3.129 111.539 114.554 0.191 0.000 2.864 378 T HA 0.420 4.770 4.350 -0.000 0.000 0.299 378 T C 0.958 175.825 174.700 0.280 0.000 1.166 378 T CA -0.766 61.446 62.100 0.186 0.000 1.007 378 T CB 1.117 70.056 68.868 0.118 0.000 1.219 378 T HN -0.117 nan 8.240 nan 0.000 0.506 379 L N 0.385 121.752 121.223 0.239 0.000 2.362 379 L HA -0.060 4.279 4.340 -0.000 0.000 0.219 379 L C 2.376 179.401 176.870 0.259 0.000 1.134 379 L CA 1.023 56.030 54.840 0.278 0.000 0.807 379 L CB -0.413 41.692 42.059 0.077 0.000 0.927 379 L HN 0.672 nan 8.230 nan 0.000 0.447 380 Q N -0.612 119.274 119.800 0.144 0.000 2.435 380 Q HA -0.110 4.230 4.340 -0.000 0.000 0.207 380 Q C 1.428 177.482 176.000 0.089 0.000 0.956 380 Q CA 0.734 56.588 55.803 0.085 0.000 0.917 380 Q CB -0.113 28.648 28.738 0.038 0.000 0.997 380 Q HN 0.318 nan 8.270 nan 0.000 0.497 381 D N -0.744 119.717 120.400 0.102 0.000 2.348 381 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 381 D C -0.463 175.776 176.300 -0.101 0.000 0.970 381 D CA 0.438 54.448 54.000 0.017 0.000 0.889 381 D CB 0.100 40.966 40.800 0.110 0.000 0.912 381 D HN 0.161 nan 8.370 nan 0.000 0.524 382 F N 0.061 120.011 119.950 0.000 0.000 2.399 382 F HA 0.169 4.696 4.527 -0.000 0.000 0.334 382 F C 1.546 177.311 175.800 -0.058 0.000 1.097 382 F CA -0.789 57.140 58.000 -0.117 0.000 1.076 382 F CB 1.487 40.334 39.000 -0.256 0.000 1.162 382 F HN -0.287 nan 8.300 nan 0.000 0.495 383 D N -0.004 120.485 120.400 0.148 0.000 2.379 383 D HA -0.072 4.568 4.640 -0.000 0.000 0.218 383 D C 0.141 176.514 176.300 0.122 0.000 1.006 383 D CA 0.073 54.166 54.000 0.154 0.000 0.893 383 D CB 0.058 41.026 40.800 0.280 0.000 1.019 383 D HN 0.420 nan 8.370 nan 0.000 0.503 384 D N 0.761 121.226 120.400 0.109 0.000 2.581 384 D HA -0.120 4.520 4.640 -0.000 0.000 0.238 384 D C 1.391 177.593 176.300 -0.164 0.000 1.145 384 D CA 0.162 54.155 54.000 -0.013 0.000 0.866 384 D CB 0.388 41.174 40.800 -0.023 0.000 1.151 384 D HN 0.339 nan 8.370 nan 0.000 0.500 385 I N 3.174 123.585 120.570 -0.264 0.000 2.335 385 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 385 I C 1.874 177.650 176.117 -0.569 0.000 1.129 385 I CA 1.246 62.314 61.300 -0.386 0.000 1.402 385 I CB 0.076 37.796 38.000 -0.467 0.000 1.069 385 I HN 0.558 nan 8.210 nan 0.000 0.424 386 E N -0.031 119.730 120.200 -0.731 0.000 2.153 386 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 386 E C 2.137 178.246 176.600 -0.818 0.000 0.988 386 E CA 1.353 57.310 56.400 -0.740 0.000 0.811 386 E CB 0.160 29.537 29.700 -0.538 0.000 0.746 386 E HN 0.460 nan 8.360 nan 0.000 0.466 387 V N 1.129 120.735 119.914 -0.513 0.000 2.453 387 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 387 V C 2.109 178.069 176.094 -0.223 0.000 1.048 387 V CA 1.653 63.734 62.300 -0.365 0.000 1.049 387 V CB -0.324 31.259 31.823 -0.399 0.000 0.672 387 V HN 0.189 nan 8.190 nan 0.000 0.457 388 K N 0.474 120.753 120.400 -0.202 0.000 2.148 388 K HA -0.066 4.253 4.320 -0.000 0.000 0.204 388 K C 2.253 178.843 176.600 -0.017 0.000 1.050 388 K CA 1.315 57.550 56.287 -0.086 0.000 0.942 388 K CB -0.526 31.913 32.500 -0.102 0.000 0.724 388 K HN 0.550 nan 8.250 nan 0.000 0.446 389 G N 0.908 109.628 108.800 -0.133 0.000 2.402 389 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 389 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 389 G C 1.177 176.118 174.900 0.069 0.000 1.162 389 G CA 0.468 45.542 45.100 -0.044 0.000 0.777 389 G HN 0.101 nan 8.290 nan 0.000 0.539 390 F N 0.068 120.036 119.950 0.031 0.000 2.171 390 F HA 0.116 4.643 4.527 -0.000 0.000 0.300 390 F C 2.209 177.985 175.800 -0.040 0.000 1.090 390 F CA -0.072 57.912 58.000 -0.027 0.000 1.293 390 F CB -1.084 37.642 39.000 -0.457 0.000 1.013 390 F HN 0.161 nan 8.300 nan 0.000 0.486 391 F N 0.984 120.940 119.950 0.009 0.000 2.102 391 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 391 F C 2.706 178.509 175.800 0.004 0.000 1.105 391 F CA 2.109 60.087 58.000 -0.037 0.000 1.239 391 F CB -0.610 38.349 39.000 -0.069 0.000 0.991 391 F HN 0.028 nan 8.300 nan 0.000 0.474 392 Q N -0.038 119.878 119.800 0.193 0.000 2.050 392 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 392 Q C 1.602 177.588 176.000 -0.024 0.000 0.980 392 Q CA 2.140 58.001 55.803 0.097 0.000 0.840 392 Q CB -0.248 28.552 28.738 0.104 0.000 0.898 392 Q HN 0.356 nan 8.270 nan 0.000 0.424 393 D N -1.204 119.183 120.400 -0.021 0.000 2.234 393 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 393 D C 0.967 176.978 176.300 -0.481 0.000 0.962 393 D CA 1.015 54.878 54.000 -0.228 0.000 0.855 393 D CB 0.125 40.778 40.800 -0.246 0.000 0.951 393 D HN 0.407 nan 8.370 nan 0.000 0.500 394 Y N -0.911 119.361 120.300 -0.046 0.000 2.589 394 Y HA 0.125 4.675 4.550 0.000 0.000 0.271 394 Y C 2.130 177.922 175.900 -0.179 0.000 1.107 394 Y CA -0.006 58.062 58.100 -0.054 0.000 1.273 394 Y CB 0.350 38.803 38.460 -0.012 0.000 1.266 394 Y HN -0.220 nan 8.280 nan 0.000 0.504 395 V N -0.038 119.712 119.914 -0.273 0.000 2.492 395 V HA -0.113 4.007 4.120 -0.000 0.000 0.241 395 V C 1.641 177.486 176.094 -0.416 0.000 1.041 395 V CA 1.529 63.535 62.300 -0.491 0.000 1.057 395 V CB -0.292 30.839 31.823 -1.153 0.000 0.711 395 V HN 0.282 nan 8.190 nan 0.000 0.468 396 E N 0.949 120.896 120.200 -0.421 0.000 2.265 396 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 396 E C 2.011 178.547 176.600 -0.106 0.000 0.996 396 E CA 1.683 57.973 56.400 -0.184 0.000 0.832 396 E CB -0.206 29.457 29.700 -0.062 0.000 0.756 396 E HN 0.780 nan 8.360 nan 0.000 0.491 397 T N -3.192 111.291 114.554 -0.118 0.000 3.129 397 T HA 0.246 4.596 4.350 -0.000 0.000 0.251 397 T C 1.565 176.234 174.700 -0.052 0.000 1.117 397 T CA 0.335 62.388 62.100 -0.079 0.000 1.034 397 T CB 0.553 69.358 68.868 -0.106 0.000 0.968 397 T HN 0.260 nan 8.240 nan 0.000 0.526 398 G N 1.835 110.601 108.800 -0.057 0.000 2.179 398 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 398 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 398 G C 0.838 175.748 174.900 0.017 0.000 0.977 398 G CA 0.474 45.560 45.100 -0.023 0.000 0.641 398 G HN 0.563 nan 8.290 nan 0.000 0.533 399 K N 0.014 120.441 120.400 0.046 0.000 2.217 399 K HA 0.444 4.763 4.320 -0.000 0.000 0.202 399 K C 1.180 177.890 176.600 0.185 0.000 1.051 399 K CA 1.200 57.565 56.287 0.131 0.000 0.952 399 K CB 0.171 32.800 32.500 0.215 0.000 0.736 399 K HN 0.874 nan 8.250 nan 0.000 0.453 400 A N 0.768 123.682 122.820 0.156 0.000 2.587 400 A HA 0.416 4.736 4.320 -0.000 0.000 0.293 400 A C -0.465 177.142 177.584 0.037 0.000 1.087 400 A CA -0.855 51.278 52.037 0.161 0.000 0.692 400 A CB 1.186 20.373 19.000 0.311 0.000 1.291 400 A HN 0.117 nan 8.150 nan 0.000 0.407 401 T N -1.186 113.393 114.554 0.043 0.000 2.902 401 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 401 T C 1.318 176.008 174.700 -0.017 0.000 0.992 401 T CA 0.162 62.266 62.100 0.007 0.000 1.015 401 T CB 1.384 70.274 68.868 0.037 0.000 1.044 401 T HN 1.676 nan 8.240 nan 0.000 0.520 402 A N 0.599 123.422 122.820 0.005 0.000 1.933 402 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 402 A C 2.575 180.195 177.584 0.059 0.000 1.175 402 A CA 1.999 54.076 52.037 0.066 0.000 0.628 402 A CB -1.768 17.352 19.000 0.201 0.000 0.814 402 A HN 1.151 nan 8.150 nan 0.000 0.444 403 E N 0.299 120.536 120.200 0.063 0.000 2.077 403 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 403 E C 1.761 178.400 176.600 0.065 0.000 0.989 403 E CA 1.526 57.967 56.400 0.068 0.000 0.800 403 E CB -0.776 28.964 29.700 0.066 0.000 0.746 403 E HN 0.853 nan 8.360 nan 0.000 0.452 404 E N -0.555 119.687 120.200 0.069 0.000 2.077 404 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 404 E C 2.218 178.876 176.600 0.097 0.000 0.989 404 E CA 1.068 57.537 56.400 0.116 0.000 0.800 404 E CB -0.133 29.671 29.700 0.173 0.000 0.746 404 E HN 0.403 nan 8.360 nan 0.000 0.452 405 L N 1.094 122.274 121.223 -0.072 0.000 2.017 405 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 405 L C 2.208 178.965 176.870 -0.188 0.000 1.073 405 L CA 1.332 55.956 54.840 -0.361 0.000 0.745 405 L CB -0.549 41.232 42.059 -0.463 0.000 0.894 405 L HN 0.135 nan 8.230 nan 0.000 0.432 406 L N -0.861 120.327 121.223 -0.058 0.000 1.989 406 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 406 L C 2.355 179.279 176.870 0.090 0.000 1.071 406 L CA 2.596 57.456 54.840 0.034 0.000 0.749 406 L CB -1.255 40.877 42.059 0.122 0.000 0.890 406 L HN 0.358 nan 8.230 nan 0.000 0.431 407 T N 0.287 114.895 114.554 0.090 0.000 2.665 407 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 407 T C 1.744 176.500 174.700 0.094 0.000 1.035 407 T CA 1.868 64.029 62.100 0.102 0.000 1.151 407 T CB -0.355 68.568 68.868 0.092 0.000 0.862 407 T HN 0.455 nan 8.240 nan 0.000 0.438 408 N N 0.349 119.096 118.700 0.077 0.000 2.220 408 N HA 0.014 4.754 4.740 -0.000 0.000 0.182 408 N C 1.984 177.515 175.510 0.034 0.000 1.023 408 N CA 0.599 53.679 53.050 0.051 0.000 0.856 408 N CB -0.496 37.996 38.487 0.008 0.000 0.997 408 N HN 0.135 nan 8.380 nan 0.000 0.429 409 V N 2.042 121.941 119.914 -0.025 0.000 2.759 409 V HA -0.108 4.012 4.120 -0.000 0.000 0.256 409 V C 2.250 178.349 176.094 0.010 0.000 1.080 409 V CA 1.481 63.714 62.300 -0.112 0.000 1.101 409 V CB -0.649 30.947 31.823 -0.379 0.000 0.698 409 V HN 0.248 nan 8.190 nan 0.000 0.477 410 A N -0.389 122.532 122.820 0.169 0.000 1.972 410 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 410 A C 2.038 179.808 177.584 0.310 0.000 1.169 410 A CA 1.872 54.154 52.037 0.408 0.000 0.635 410 A CB -0.388 18.865 19.000 0.421 0.000 0.810 410 A HN 0.588 nan 8.150 nan 0.000 0.446 411 L N -0.819 120.504 121.223 0.168 0.000 2.375 411 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 411 L C 2.375 179.276 176.870 0.051 0.000 1.108 411 L CA 1.470 56.375 54.840 0.108 0.000 0.830 411 L CB -0.254 41.841 42.059 0.059 0.000 0.959 411 L HN 0.598 nan 8.230 nan 0.000 0.457 412 T N -5.794 108.787 114.554 0.045 0.000 2.959 412 T HA 0.081 4.431 4.350 -0.000 0.000 0.254 412 T C 0.957 175.687 174.700 0.051 0.000 1.003 412 T CA -0.130 61.971 62.100 0.002 0.000 0.950 412 T CB 0.180 69.041 68.868 -0.011 0.000 1.090 412 T HN 0.038 nan 8.240 nan 0.000 0.503 413 S N 1.204 116.959 115.700 0.092 0.000 2.558 413 S HA 0.093 4.563 4.470 -0.000 0.000 0.291 413 S C 1.511 176.168 174.600 0.095 0.000 1.306 413 S CA -0.468 57.789 58.200 0.094 0.000 1.056 413 S CB 0.445 63.717 63.200 0.119 0.000 0.836 413 S HN 0.469 nan 8.310 nan 0.000 0.504 414 R N 2.370 122.900 120.500 0.051 0.000 2.189 414 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 414 R C 1.015 177.349 176.300 0.056 0.000 1.092 414 R CA 1.260 57.360 56.100 -0.000 0.000 0.989 414 R CB -0.275 29.996 30.300 -0.048 0.000 0.876 414 R HN 0.624 nan 8.270 nan 0.000 0.457 415 D N 0.577 121.057 120.400 0.133 0.000 2.263 415 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 415 D C 1.348 177.809 176.300 0.268 0.000 0.971 415 D CA 0.709 54.824 54.000 0.191 0.000 0.867 415 D CB -0.232 40.682 40.800 0.191 0.000 0.929 415 D HN 0.167 nan 8.370 nan 0.000 0.492 416 N N 0.417 119.307 118.700 0.318 0.000 2.289 416 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 416 N C 1.427 177.042 175.510 0.174 0.000 1.016 416 N CA 0.874 54.107 53.050 0.305 0.000 0.872 416 N CB 0.131 38.783 38.487 0.275 0.000 0.973 416 N HN 0.128 nan 8.380 nan 0.000 0.433 417 A N 0.237 123.130 122.820 0.123 0.000 2.267 417 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 417 A C 1.747 179.474 177.584 0.237 0.000 1.192 417 A CA 0.046 52.181 52.037 0.164 0.000 0.851 417 A CB 0.193 19.119 19.000 -0.124 0.000 0.881 417 A HN 0.142 nan 8.150 nan 0.000 0.494 418 R N 0.513 121.089 120.500 0.126 0.000 2.362 418 R HA 0.082 4.421 4.340 -0.000 0.000 0.227 418 R C 0.332 176.686 176.300 0.090 0.000 0.905 418 R CA 0.565 56.769 56.100 0.173 0.000 1.067 418 R CB 0.037 30.497 30.300 0.266 0.000 1.078 418 R HN 0.530 nan 8.270 nan 0.000 0.516 419 T N -0.192 114.329 114.554 -0.056 0.000 2.898 419 T HA 0.205 4.555 4.350 -0.000 0.000 0.301 419 T C -2.390 172.182 174.700 -0.213 0.000 1.049 419 T CA -1.782 60.168 62.100 -0.250 0.000 1.095 419 T CB 1.044 69.757 68.868 -0.258 0.000 0.976 419 T HN -0.195 nan 8.240 nan 0.000 0.539 420 P HA 0.070 nan 4.420 nan 0.000 0.263 420 P C -0.308 176.817 177.300 -0.291 0.000 1.175 420 P CA -0.252 62.488 63.100 -0.599 0.000 0.761 420 P CB 0.036 31.108 31.700 -1.047 0.000 0.794 421 F N 3.418 123.178 119.950 -0.316 0.000 2.602 421 F HA -0.038 4.489 4.527 -0.000 0.000 0.367 421 F C 0.752 176.258 175.800 -0.489 0.000 1.126 421 F CA 0.474 58.237 58.000 -0.394 0.000 1.321 421 F CB 0.327 39.005 39.000 -0.537 0.000 1.094 421 F HN 0.307 nan 8.300 nan 0.000 0.594 422 Q N 6.201 125.497 119.800 -0.840 0.000 2.503 422 Q HA 0.064 4.404 4.340 -0.000 0.000 0.227 422 Q C -0.064 175.695 176.000 -0.402 0.000 1.109 422 Q CA -0.195 55.342 55.803 -0.444 0.000 0.922 422 Q CB 0.430 28.988 28.738 -0.299 0.000 1.249 422 Q HN 0.899 nan 8.270 nan 0.000 0.530 423 W N 1.944 123.294 121.300 0.082 0.000 2.409 423 W HA -0.134 4.526 4.660 -0.000 0.000 0.299 423 W C 0.574 177.091 176.519 -0.002 0.000 1.203 423 W CA 0.870 58.253 57.345 0.063 0.000 1.298 423 W CB 0.437 29.893 29.460 -0.007 0.000 1.127 423 W HN 0.627 nan 8.180 nan 0.000 0.528 424 D N -2.803 117.727 120.400 0.215 0.000 2.851 424 D HA 0.014 4.654 4.640 -0.000 0.000 0.339 424 D C -0.577 175.830 176.300 0.178 0.000 1.347 424 D CA -0.344 53.748 54.000 0.153 0.000 0.888 424 D CB -0.044 40.833 40.800 0.128 0.000 1.431 424 D HN -0.120 nan 8.370 nan 0.000 0.509 425 D N -0.928 119.581 120.400 0.182 0.000 2.395 425 D HA 0.177 4.817 4.640 -0.000 0.000 0.226 425 D C 0.253 176.708 176.300 0.258 0.000 1.146 425 D CA -0.287 53.893 54.000 0.301 0.000 0.830 425 D CB -0.284 40.624 40.800 0.180 0.000 0.958 425 D HN 0.445 nan 8.370 nan 0.000 0.501 426 S N -0.500 115.276 115.700 0.126 0.000 2.632 426 S HA 0.581 5.051 4.470 -0.000 0.000 0.267 426 S C 0.772 175.376 174.600 0.006 0.000 1.193 426 S CA -0.615 57.625 58.200 0.068 0.000 1.003 426 S CB 0.502 63.720 63.200 0.030 0.000 1.073 426 S HN 0.345 nan 8.310 nan 0.000 0.553 427 A N 0.756 123.571 122.820 -0.007 0.000 2.567 427 A HA 0.288 4.608 4.320 -0.000 0.000 0.240 427 A C 0.642 178.149 177.584 -0.128 0.000 1.053 427 A CA 0.244 52.255 52.037 -0.043 0.000 0.755 427 A CB -1.552 17.440 19.000 -0.013 0.000 0.978 427 A HN 1.117 nan 8.150 nan 0.000 0.507 428 N N 0.538 119.101 118.700 -0.229 0.000 2.721 428 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 428 N C 0.493 175.828 175.510 -0.292 0.000 1.072 428 N CA 1.312 54.222 53.050 -0.233 0.000 0.710 428 N CB -1.672 36.812 38.487 -0.004 0.000 0.993 428 N HN 2.109 nan 8.380 nan 0.000 0.547 429 A N -1.723 120.707 122.820 -0.649 0.000 2.790 429 A HA -0.016 4.304 4.320 -0.000 0.000 0.277 429 A C 1.938 179.537 177.584 0.026 0.000 1.435 429 A CA 1.822 53.632 52.037 -0.378 0.000 0.877 429 A CB -1.953 16.844 19.000 -0.338 0.000 1.007 429 A HN 2.150 nan 8.150 nan 0.000 0.613 430 G N -3.208 105.616 108.800 0.040 0.000 2.162 430 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.260 430 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.260 430 G C 0.691 175.719 174.900 0.213 0.000 0.976 430 G CA 1.232 46.400 45.100 0.114 0.000 0.655 430 G HN 1.961 nan 8.290 nan 0.000 0.533 431 F N 1.173 121.211 119.950 0.147 0.000 2.234 431 F HA 0.418 4.945 4.527 -0.000 0.000 0.296 431 F C 1.148 176.990 175.800 0.070 0.000 1.089 431 F CA 2.124 60.246 58.000 0.203 0.000 1.343 431 F CB 0.361 39.456 39.000 0.159 0.000 1.040 431 F HN 0.329 nan 8.300 nan 0.000 0.498 432 T N -1.511 112.946 114.554 -0.162 0.000 2.853 432 T HA 0.305 4.655 4.350 -0.000 0.000 0.311 432 T C 0.554 175.192 174.700 -0.104 0.000 1.307 432 T CA 0.034 61.963 62.100 -0.284 0.000 1.019 432 T CB 1.349 70.043 68.868 -0.289 0.000 1.264 432 T HN 0.135 nan 8.240 nan 0.000 0.497 433 T N -0.188 114.303 114.554 -0.105 0.000 3.044 433 T HA 0.392 4.742 4.350 -0.000 0.000 0.250 433 T C 1.155 175.834 174.700 -0.035 0.000 1.081 433 T CA 0.531 62.595 62.100 -0.060 0.000 1.040 433 T CB 0.038 68.867 68.868 -0.064 0.000 0.962 433 T HN 0.692 nan 8.240 nan 0.000 0.506 434 G N 0.684 109.464 108.800 -0.032 0.000 2.695 434 G HA2 0.483 4.443 3.960 -0.000 0.000 0.213 434 G HA3 0.483 4.443 3.960 -0.000 0.000 0.213 434 G C -0.972 173.946 174.900 0.030 0.000 1.406 434 G CA -0.979 44.120 45.100 -0.002 0.000 1.049 434 G HN 0.386 nan 8.290 nan 0.000 0.573 435 K N 1.831 122.263 120.400 0.053 0.000 2.263 435 K HA 0.323 4.643 4.320 -0.000 0.000 0.272 435 K C -2.252 174.426 176.600 0.130 0.000 1.033 435 K CA -1.865 54.464 56.287 0.070 0.000 0.884 435 K CB 1.453 33.985 32.500 0.053 0.000 1.107 435 K HN 0.172 nan 8.250 nan 0.000 0.460 436 P HA -0.123 nan 4.420 nan 0.000 0.265 436 P C 0.824 178.217 177.300 0.155 0.000 1.187 436 P CA -0.094 63.163 63.100 0.261 0.000 0.766 436 P CB 0.290 32.079 31.700 0.148 0.000 0.820 437 W N 3.897 125.292 121.300 0.158 0.000 2.421 437 W HA 0.043 4.703 4.660 -0.000 0.000 0.270 437 W C -0.805 175.735 176.519 0.035 0.000 1.233 437 W CA 0.279 57.679 57.345 0.091 0.000 1.226 437 W CB -0.777 28.751 29.460 0.114 0.000 1.121 437 W HN 0.135 nan 8.180 nan 0.000 0.579 438 L N 1.690 122.322 121.223 -0.986 0.000 2.431 438 L HA 0.436 4.776 4.340 -0.000 0.000 0.266 438 L C -0.106 176.370 176.870 -0.656 0.000 0.978 438 L CA -1.420 52.814 54.840 -1.010 0.000 0.822 438 L CB 1.849 42.897 42.059 -1.685 0.000 1.310 438 L HN -0.244 nan 8.230 nan 0.000 0.409 439 K N 2.415 122.502 120.400 -0.521 0.000 2.485 439 K HA 0.278 4.598 4.320 -0.000 0.000 0.277 439 K C -0.666 175.715 176.600 -0.365 0.000 0.990 439 K CA -0.300 55.770 56.287 -0.361 0.000 0.994 439 K CB 0.667 33.016 32.500 -0.251 0.000 0.906 439 K HN 0.417 nan 8.250 nan 0.000 0.488 440 V N 3.129 122.947 119.914 -0.161 0.000 2.732 440 V HA -0.024 4.096 4.120 -0.000 0.000 0.297 440 V C 0.637 176.806 176.094 0.126 0.000 1.060 440 V CA -0.686 61.556 62.300 -0.096 0.000 1.038 440 V CB 1.113 32.860 31.823 -0.126 0.000 1.003 440 V HN 0.738 nan 8.190 nan 0.000 0.481 441 N N 5.037 123.828 118.700 0.152 0.000 2.468 441 N HA 0.109 4.849 4.740 -0.000 0.000 0.265 441 N C -1.754 173.848 175.510 0.154 0.000 1.199 441 N CA -1.393 51.764 53.050 0.178 0.000 0.928 441 N CB 1.701 40.238 38.487 0.083 0.000 1.059 441 N HN 0.297 nan 8.380 nan 0.000 0.467 442 P HA -0.123 nan 4.420 nan 0.000 0.220 442 P C 0.453 177.653 177.300 -0.166 0.000 1.144 442 P CA 1.084 64.171 63.100 -0.021 0.000 0.800 442 P CB 0.078 31.710 31.700 -0.112 0.000 0.772 443 N N -0.583 118.044 118.700 -0.120 0.000 2.575 443 N HA -0.185 4.555 4.740 -0.000 0.000 0.192 443 N C 1.321 176.749 175.510 -0.138 0.000 1.200 443 N CA 0.390 53.349 53.050 -0.151 0.000 0.897 443 N CB -1.691 36.730 38.487 -0.110 0.000 0.990 443 N HN 0.335 nan 8.380 nan 0.000 0.449 444 Y N 0.148 120.400 120.300 -0.080 0.000 2.333 444 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 444 Y C 2.167 178.032 175.900 -0.059 0.000 1.144 444 Y CA 1.247 59.298 58.100 -0.081 0.000 1.228 444 Y CB -1.436 36.984 38.460 -0.067 0.000 0.985 444 Y HN 0.148 nan 8.280 nan 0.000 0.542 445 T N -2.192 111.938 114.554 -0.707 0.000 2.849 445 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 445 T C 1.635 176.227 174.700 -0.180 0.000 1.066 445 T CA 1.855 63.682 62.100 -0.454 0.000 1.130 445 T CB -0.766 67.806 68.868 -0.493 0.000 0.864 445 T HN 0.652 nan 8.240 nan 0.000 0.481 446 E N 0.772 120.880 120.200 -0.155 0.000 2.372 446 E HA 0.471 4.821 4.350 -0.000 0.000 0.201 446 E C 1.094 177.661 176.600 -0.055 0.000 0.938 446 E CA 0.011 56.357 56.400 -0.090 0.000 0.944 446 E CB 0.016 29.659 29.700 -0.096 0.000 0.937 446 E HN 0.774 nan 8.360 nan 0.000 0.495 447 I N 2.532 123.068 120.570 -0.056 0.000 2.371 447 I HA 0.407 4.577 4.170 -0.000 0.000 0.282 447 I C -0.833 175.252 176.117 -0.054 0.000 1.031 447 I CA -0.808 60.462 61.300 -0.050 0.000 1.180 447 I CB 0.947 38.907 38.000 -0.067 0.000 1.336 447 I HN 0.399 nan 8.210 nan 0.000 0.467 448 N N 3.901 122.573 118.700 -0.047 0.000 2.745 448 N HA 0.476 5.215 4.740 -0.000 0.000 0.256 448 N C 0.084 175.570 175.510 -0.040 0.000 1.268 448 N CA -0.621 52.392 53.050 -0.062 0.000 0.887 448 N CB 1.367 39.878 38.487 0.039 0.000 1.575 448 N HN 0.269 nan 8.380 nan 0.000 0.496 449 A N 1.192 123.981 122.820 -0.053 0.000 1.883 449 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 449 A C 2.193 179.786 177.584 0.015 0.000 1.186 449 A CA 2.489 54.528 52.037 0.005 0.000 0.624 449 A CB -1.570 17.457 19.000 0.044 0.000 0.822 449 A HN 0.993 nan 8.150 nan 0.000 0.444 450 A N -0.515 122.340 122.820 0.058 0.000 1.892 450 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 450 A C 2.295 179.893 177.584 0.024 0.000 1.188 450 A CA 1.974 54.038 52.037 0.044 0.000 0.631 450 A CB -0.574 18.463 19.000 0.062 0.000 0.822 450 A HN 0.552 nan 8.150 nan 0.000 0.447 451 R N -0.345 120.172 120.500 0.029 0.000 2.120 451 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 451 R C 1.895 178.214 176.300 0.032 0.000 1.123 451 R CA 1.734 57.850 56.100 0.027 0.000 0.975 451 R CB -0.174 30.139 30.300 0.023 0.000 0.866 451 R HN 0.726 nan 8.270 nan 0.000 0.446 452 E N -0.028 120.189 120.200 0.028 0.000 2.190 452 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 452 E C 2.012 178.636 176.600 0.041 0.000 0.978 452 E CA 0.297 56.738 56.400 0.068 0.000 0.839 452 E CB 0.153 29.929 29.700 0.127 0.000 0.787 452 E HN 0.262 nan 8.360 nan 0.000 0.473 453 I N 1.217 121.709 120.570 -0.129 0.000 2.151 453 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 453 I C 2.438 178.572 176.117 0.028 0.000 1.080 453 I CA 1.706 62.873 61.300 -0.221 0.000 1.339 453 I CB -1.464 36.420 38.000 -0.193 0.000 1.039 453 I HN 0.134 nan 8.210 nan 0.000 0.409 454 G N -0.086 108.736 108.800 0.038 0.000 2.650 454 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 454 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 454 G C 0.400 175.351 174.900 0.084 0.000 1.136 454 G CA 0.107 45.245 45.100 0.063 0.000 0.789 454 G HN 0.365 nan 8.290 nan 0.000 0.536 455 D N -0.107 120.353 120.400 0.100 0.000 2.317 455 D HA 0.343 4.983 4.640 -0.000 0.000 0.234 455 D C -1.582 174.805 176.300 0.144 0.000 1.112 455 D CA -2.537 51.527 54.000 0.106 0.000 0.840 455 D CB 1.932 42.786 40.800 0.090 0.000 1.078 455 D HN -0.082 nan 8.370 nan 0.000 0.486 456 P HA -0.065 nan 4.420 nan 0.000 0.225 456 P C 0.332 177.718 177.300 0.143 0.000 1.148 456 P CA 1.049 64.230 63.100 0.134 0.000 0.779 456 P CB 0.250 32.010 31.700 0.100 0.000 0.780 457 K N -0.640 119.834 120.400 0.122 0.000 2.374 457 K HA 0.132 4.452 4.320 -0.000 0.000 0.196 457 K C 0.847 177.519 176.600 0.120 0.000 1.023 457 K CA -0.022 56.330 56.287 0.109 0.000 1.103 457 K CB 0.137 32.678 32.500 0.068 0.000 0.848 457 K HN 0.205 nan 8.250 nan 0.000 0.528 458 S N -0.531 115.267 115.700 0.163 0.000 2.608 458 S HA 0.064 4.534 4.470 -0.000 0.000 0.261 458 S C 1.541 176.284 174.600 0.239 0.000 1.314 458 S CA -0.826 57.484 58.200 0.184 0.000 0.992 458 S CB 1.254 64.588 63.200 0.223 0.000 0.935 458 S HN -0.121 nan 8.310 nan 0.000 0.564 459 V N 1.075 121.132 119.914 0.238 0.000 2.358 459 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 459 V C 2.055 178.418 176.094 0.447 0.000 1.047 459 V CA 2.170 64.657 62.300 0.312 0.000 1.035 459 V CB -1.475 30.506 31.823 0.262 0.000 0.658 459 V HN 0.932 nan 8.190 nan 0.000 0.452 460 Y N 1.529 121.993 120.300 0.273 0.000 2.165 460 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 460 Y C 2.651 178.718 175.900 0.278 0.000 1.155 460 Y CA 2.040 60.302 58.100 0.271 0.000 1.164 460 Y CB -0.356 38.240 38.460 0.226 0.000 0.978 460 Y HN 0.223 nan 8.280 nan 0.000 0.513 461 S N 0.057 115.943 115.700 0.310 0.000 2.402 461 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 461 S C 1.687 176.354 174.600 0.112 0.000 1.021 461 S CA 1.123 59.425 58.200 0.169 0.000 0.974 461 S CB -0.709 62.651 63.200 0.267 0.000 0.800 461 S HN 0.562 nan 8.310 nan 0.000 0.484 462 F N 1.154 121.141 119.950 0.061 0.000 2.146 462 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 462 F C 1.936 177.715 175.800 -0.034 0.000 1.096 462 F CA 0.941 58.947 58.000 0.011 0.000 1.275 462 F CB -0.510 38.501 39.000 0.018 0.000 1.008 462 F HN 0.124 nan 8.300 nan 0.000 0.480 463 Y N 0.341 120.644 120.300 0.006 0.000 2.097 463 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 463 Y C 2.849 178.614 175.900 -0.224 0.000 1.152 463 Y CA 2.320 60.369 58.100 -0.086 0.000 1.136 463 Y CB -0.648 37.801 38.460 -0.018 0.000 0.975 463 Y HN -0.037 nan 8.280 nan 0.000 0.498 464 R N 0.347 120.754 120.500 -0.155 0.000 2.091 464 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 464 R C 1.834 178.028 176.300 -0.178 0.000 1.136 464 R CA 1.947 57.910 56.100 -0.227 0.000 0.959 464 R CB -0.214 29.868 30.300 -0.362 0.000 0.856 464 R HN 0.328 nan 8.270 nan 0.000 0.437 465 N N 0.492 119.068 118.700 -0.206 0.000 2.188 465 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 465 N C 1.828 177.156 175.510 -0.302 0.000 1.018 465 N CA 1.096 54.011 53.050 -0.225 0.000 0.858 465 N CB -0.193 38.150 38.487 -0.239 0.000 0.989 465 N HN 0.259 nan 8.380 nan 0.000 0.426 466 L N 0.713 121.679 121.223 -0.428 0.000 2.056 466 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 466 L C 2.115 178.820 176.870 -0.275 0.000 1.078 466 L CA 0.772 55.367 54.840 -0.407 0.000 0.749 466 L CB -0.299 41.470 42.059 -0.484 0.000 0.901 466 L HN 0.094 nan 8.230 nan 0.000 0.433 467 I N -1.015 119.412 120.570 -0.238 0.000 2.286 467 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 467 I C 2.530 178.447 176.117 -0.333 0.000 1.115 467 I CA 1.014 62.141 61.300 -0.288 0.000 1.392 467 I CB -0.198 37.678 38.000 -0.206 0.000 1.065 467 I HN 0.180 nan 8.210 nan 0.000 0.418 468 S N 0.763 116.357 115.700 -0.177 0.000 2.368 468 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 468 S C 2.006 176.565 174.600 -0.068 0.000 1.029 468 S CA 1.078 59.239 58.200 -0.065 0.000 0.988 468 S CB -0.183 62.989 63.200 -0.047 0.000 0.838 468 S HN 0.321 nan 8.310 nan 0.000 0.462 469 I N 1.141 121.632 120.570 -0.133 0.000 2.226 469 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 469 I C 2.732 178.768 176.117 -0.136 0.000 1.100 469 I CA 1.130 62.348 61.300 -0.136 0.000 1.374 469 I CB -0.262 37.627 38.000 -0.184 0.000 1.057 469 I HN 0.206 nan 8.210 nan 0.000 0.413 470 R N 0.326 120.730 120.500 -0.160 0.000 2.073 470 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 470 R C 2.316 178.609 176.300 -0.013 0.000 1.134 470 R CA 1.735 57.761 56.100 -0.124 0.000 0.952 470 R CB -0.367 29.849 30.300 -0.140 0.000 0.850 470 R HN 0.472 nan 8.270 nan 0.000 0.433 471 H N -1.203 117.844 119.070 -0.039 0.000 2.422 471 H HA -0.108 4.447 4.556 -0.000 0.000 0.298 471 H C 2.009 177.317 175.328 -0.033 0.000 1.098 471 H CA 1.287 57.323 56.048 -0.021 0.000 1.315 471 H CB 0.258 30.012 29.762 -0.014 0.000 1.382 471 H HN 0.525 nan 8.280 nan 0.000 0.523 472 E N 0.912 121.157 120.200 0.074 0.000 2.479 472 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 472 E C 0.549 177.137 176.600 -0.021 0.000 1.049 472 E CA 0.414 56.826 56.400 0.020 0.000 0.870 472 E CB 0.363 30.068 29.700 0.008 0.000 0.944 472 E HN 0.206 nan 8.360 nan 0.000 0.492 473 T N 1.857 116.372 114.554 -0.065 0.000 2.977 473 T HA 0.358 4.708 4.350 -0.000 0.000 0.346 473 T C -2.206 172.433 174.700 -0.102 0.000 1.140 473 T CA -1.161 60.853 62.100 -0.144 0.000 1.040 473 T CB 1.696 70.340 68.868 -0.374 0.000 1.046 473 T HN -0.038 nan 8.240 nan 0.000 0.494 474 P HA -0.180 nan 4.420 nan 0.000 0.216 474 P C 1.636 178.943 177.300 0.012 0.000 1.154 474 P CA 0.953 64.054 63.100 0.002 0.000 0.865 474 P CB 0.159 31.869 31.700 0.017 0.000 0.789 475 A N -0.708 122.121 122.820 0.014 0.000 1.978 475 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 475 A C 2.048 179.649 177.584 0.028 0.000 1.170 475 A CA 1.355 53.431 52.037 0.065 0.000 0.636 475 A CB -1.626 17.490 19.000 0.193 0.000 0.810 475 A HN 0.166 nan 8.150 nan 0.000 0.448 476 L N 0.185 121.361 121.223 -0.079 0.000 2.551 476 L HA -0.086 4.254 4.340 -0.000 0.000 0.228 476 L C 2.448 179.334 176.870 0.027 0.000 1.153 476 L CA 1.055 55.860 54.840 -0.059 0.000 0.851 476 L CB -0.285 41.675 42.059 -0.165 0.000 0.959 476 L HN 0.666 nan 8.230 nan 0.000 0.451 477 S N -2.221 113.523 115.700 0.073 0.000 3.066 477 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 477 S C 1.709 176.471 174.600 0.270 0.000 0.995 477 S CA 0.473 58.770 58.200 0.162 0.000 0.835 477 S CB -0.249 63.042 63.200 0.153 0.000 0.814 477 S HN 0.299 nan 8.310 nan 0.000 0.594 478 T N 0.067 114.736 114.554 0.191 0.000 3.086 478 T HA 0.422 4.772 4.350 -0.000 0.000 0.250 478 T C 1.012 175.821 174.700 0.181 0.000 1.074 478 T CA 0.206 62.438 62.100 0.221 0.000 0.988 478 T CB -0.355 68.526 68.868 0.022 0.000 0.988 478 T HN 0.543 nan 8.240 nan 0.000 0.530 479 G N 1.979 110.866 108.800 0.145 0.000 2.667 479 G HA2 0.421 4.381 3.960 -0.000 0.000 0.250 479 G HA3 0.421 4.381 3.960 -0.000 0.000 0.250 479 G C 0.209 175.195 174.900 0.144 0.000 1.212 479 G CA -0.234 44.943 45.100 0.129 0.000 0.874 479 G HN 0.583 nan 8.290 nan 0.000 0.561 480 S N -1.045 114.728 115.700 0.122 0.000 2.608 480 S HA 0.391 4.861 4.470 -0.000 0.000 0.261 480 S C -0.624 174.079 174.600 0.172 0.000 1.314 480 S CA -0.335 57.939 58.200 0.123 0.000 0.992 480 S CB 0.984 64.232 63.200 0.080 0.000 0.935 480 S HN 0.806 nan 8.310 nan 0.000 0.564 481 Y N 0.433 120.742 120.300 0.015 0.000 2.442 481 Y HA 0.648 5.197 4.550 -0.000 0.000 0.344 481 Y C -0.459 175.449 175.900 0.013 0.000 0.976 481 Y CA -1.042 57.063 58.100 0.009 0.000 1.040 481 Y CB 1.551 39.966 38.460 -0.074 0.000 1.228 481 Y HN 0.939 nan 8.280 nan 0.000 0.451 482 R N 4.875 124.972 120.500 -0.672 0.000 2.515 482 R HA 0.238 4.577 4.340 -0.000 0.000 0.291 482 R C -1.941 173.979 176.300 -0.632 0.000 1.046 482 R CA -0.667 55.104 56.100 -0.549 0.000 0.914 482 R CB 1.101 31.280 30.300 -0.202 0.000 1.191 482 R HN 0.800 nan 8.270 nan 0.000 0.435 483 D N 5.529 125.610 120.400 -0.532 0.000 2.317 483 D HA 0.061 4.701 4.640 -0.000 0.000 0.252 483 D C 1.550 177.829 176.300 -0.034 0.000 1.174 483 D CA -0.374 53.517 54.000 -0.182 0.000 0.866 483 D CB 0.937 41.745 40.800 0.012 0.000 1.127 483 D HN 0.510 nan 8.370 nan 0.000 0.467 484 I N 2.163 122.761 120.570 0.047 0.000 2.226 484 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 484 I C 0.750 176.921 176.117 0.091 0.000 1.100 484 I CA 1.374 62.725 61.300 0.086 0.000 1.374 484 I CB -0.516 37.605 38.000 0.202 0.000 1.057 484 I HN 0.455 nan 8.210 nan 0.000 0.413 485 D N -0.392 120.082 120.400 0.123 0.000 2.337 485 D HA 0.221 4.861 4.640 -0.000 0.000 0.238 485 D C -2.110 174.242 176.300 0.088 0.000 1.331 485 D CA -1.639 52.417 54.000 0.093 0.000 0.967 485 D CB 1.397 42.259 40.800 0.104 0.000 1.382 485 D HN -0.187 nan 8.370 nan 0.000 0.549 486 P HA -0.141 nan 4.420 nan 0.000 0.218 486 P C 1.113 178.424 177.300 0.018 0.000 1.146 486 P CA 1.140 64.263 63.100 0.039 0.000 0.813 486 P CB 0.271 31.985 31.700 0.023 0.000 0.778 487 S N -3.203 112.509 115.700 0.019 0.000 2.524 487 S HA 0.024 4.494 4.470 -0.000 0.000 0.216 487 S C 1.038 175.643 174.600 0.008 0.000 0.987 487 S CA -0.297 57.908 58.200 0.008 0.000 0.909 487 S CB -0.887 62.316 63.200 0.005 0.000 0.781 487 S HN 0.007 nan 8.310 nan 0.000 0.521 488 N N 2.180 120.895 118.700 0.025 0.000 2.431 488 N HA 0.259 4.999 4.740 -0.000 0.000 0.265 488 N C 0.355 175.861 175.510 -0.007 0.000 1.184 488 N CA 0.513 53.580 53.050 0.028 0.000 0.943 488 N CB 1.161 39.695 38.487 0.078 0.000 1.080 488 N HN 0.391 nan 8.380 nan 0.000 0.477 489 A N 3.161 125.968 122.820 -0.023 0.000 2.379 489 A HA 0.141 4.461 4.320 -0.000 0.000 0.236 489 A C 0.681 178.222 177.584 -0.072 0.000 1.272 489 A CA -0.050 51.953 52.037 -0.057 0.000 0.886 489 A CB 0.307 19.284 19.000 -0.039 0.000 0.962 489 A HN 0.633 nan 8.150 nan 0.000 0.504 490 D N -1.191 119.183 120.400 -0.044 0.000 2.929 490 D HA 0.187 4.827 4.640 -0.000 0.000 0.291 490 D C -0.038 176.255 176.300 -0.012 0.000 1.086 490 D CA 0.792 54.764 54.000 -0.046 0.000 0.971 490 D CB 0.503 41.285 40.800 -0.030 0.000 1.275 490 D HN 0.070 nan 8.370 nan 0.000 0.469 491 V N 2.041 121.980 119.914 0.043 0.000 2.409 491 V HA 0.188 4.308 4.120 -0.000 0.000 0.291 491 V C -0.998 175.184 176.094 0.147 0.000 1.020 491 V CA -0.943 61.413 62.300 0.092 0.000 0.848 491 V CB 1.788 33.667 31.823 0.093 0.000 0.990 491 V HN 0.085 nan 8.190 nan 0.000 0.430 492 Y N 4.781 125.100 120.300 0.031 0.000 2.383 492 Y HA 0.715 5.265 4.550 -0.000 0.000 0.344 492 Y C 0.118 176.045 175.900 0.045 0.000 0.986 492 Y CA -1.408 56.730 58.100 0.063 0.000 1.175 492 Y CB 0.891 39.426 38.460 0.124 0.000 1.152 492 Y HN 0.727 nan 8.280 nan 0.000 0.511 493 A N 7.549 130.412 122.820 0.073 0.000 2.422 493 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 493 A C -2.066 175.493 177.584 -0.040 0.000 1.041 493 A CA -0.561 51.318 52.037 -0.264 0.000 0.708 493 A CB 1.002 19.648 19.000 -0.589 0.000 1.257 493 A HN 0.852 nan 8.150 nan 0.000 0.414 494 Y N -1.098 119.032 120.300 -0.284 0.000 2.656 494 Y HA 0.809 5.359 4.550 -0.000 0.000 0.334 494 Y C -0.209 175.591 175.900 -0.167 0.000 1.179 494 Y CA -0.613 57.332 58.100 -0.257 0.000 1.050 494 Y CB 0.844 39.096 38.460 -0.346 0.000 1.308 494 Y HN 0.801 nan 8.280 nan 0.000 0.456 495 T N 0.069 114.621 114.554 -0.002 0.000 2.932 495 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 495 T C -0.865 173.902 174.700 0.111 0.000 1.039 495 T CA -1.073 61.035 62.100 0.014 0.000 1.024 495 T CB 1.907 70.772 68.868 -0.003 0.000 1.090 495 T HN 0.691 nan 8.240 nan 0.000 0.496 496 R N 1.331 121.922 120.500 0.152 0.000 2.513 496 R HA 0.717 5.057 4.340 -0.000 0.000 0.301 496 R C -1.096 175.316 176.300 0.187 0.000 0.968 496 R CA -0.705 55.511 56.100 0.192 0.000 0.872 496 R CB 2.002 32.424 30.300 0.203 0.000 1.177 496 R HN 0.854 nan 8.270 nan 0.000 0.444 497 S N 1.768 117.553 115.700 0.143 0.000 2.541 497 S HA 0.578 5.048 4.470 -0.000 0.000 0.280 497 S C -1.051 173.614 174.600 0.109 0.000 1.112 497 S CA -0.838 57.435 58.200 0.121 0.000 0.925 497 S CB 2.867 66.106 63.200 0.064 0.000 1.067 497 S HN 0.510 nan 8.310 nan 0.000 0.479 498 Q N 1.137 121.002 119.800 0.109 0.000 2.378 498 Q HA 0.268 4.608 4.340 -0.000 0.000 0.262 498 Q C -1.809 174.232 176.000 0.068 0.000 0.978 498 Q CA -0.415 55.437 55.803 0.083 0.000 0.918 498 Q CB 1.028 29.819 28.738 0.088 0.000 1.415 498 Q HN 0.649 nan 8.270 nan 0.000 0.409 499 D N 3.226 123.652 120.400 0.043 0.000 2.697 499 D HA -0.225 4.415 4.640 -0.000 0.000 0.235 499 D C 0.782 177.100 176.300 0.030 0.000 1.167 499 D CA 2.030 56.049 54.000 0.032 0.000 0.656 499 D CB -1.219 39.599 40.800 0.032 0.000 1.025 499 D HN 1.120 nan 8.370 nan 0.000 0.419 500 G N -1.395 107.419 108.800 0.023 0.000 2.245 500 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 500 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 500 G C 0.324 175.224 174.900 -0.001 0.000 0.985 500 G CA 1.251 46.356 45.100 0.009 0.000 0.625 500 G HN 1.049 nan 8.290 nan 0.000 0.536 501 E N 0.359 120.571 120.200 0.020 0.000 2.197 501 E HA 0.699 5.049 4.350 -0.000 0.000 0.281 501 E C -0.048 176.536 176.600 -0.026 0.000 0.995 501 E CA 0.364 56.754 56.400 -0.017 0.000 0.808 501 E CB 1.059 30.810 29.700 0.084 0.000 1.093 501 E HN 0.609 nan 8.360 nan 0.000 0.394 502 T N 1.914 116.353 114.554 -0.191 0.000 2.841 502 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 502 T C -1.221 173.253 174.700 -0.376 0.000 1.000 502 T CA -0.256 61.764 62.100 -0.134 0.000 0.977 502 T CB 0.323 69.145 68.868 -0.077 0.000 0.979 502 T HN 0.457 nan 8.240 nan 0.000 0.446 503 Y N 1.476 121.781 120.300 0.008 0.000 2.446 503 Y HA 0.693 5.243 4.550 -0.000 0.000 0.345 503 Y C -0.376 175.508 175.900 -0.027 0.000 0.984 503 Y CA -1.311 56.788 58.100 -0.001 0.000 1.058 503 Y CB 1.568 40.018 38.460 -0.017 0.000 1.220 503 Y HN 0.460 nan 8.280 nan 0.000 0.455 504 L N 3.233 124.523 121.223 0.111 0.000 2.329 504 L HA 0.824 5.164 4.340 -0.000 0.000 0.279 504 L C -1.410 175.436 176.870 -0.039 0.000 1.014 504 L CA -0.651 54.198 54.840 0.016 0.000 0.814 504 L CB 1.415 43.512 42.059 0.062 0.000 1.257 504 L HN 0.435 nan 8.230 nan 0.000 0.424 505 V N 5.580 125.273 119.914 -0.368 0.000 2.495 505 V HA 0.645 4.765 4.120 -0.000 0.000 0.298 505 V C -0.725 175.046 176.094 -0.538 0.000 1.031 505 V CA -0.589 61.397 62.300 -0.525 0.000 0.871 505 V CB 1.925 33.114 31.823 -1.055 0.000 0.988 505 V HN 0.558 nan 8.190 nan 0.000 0.432 506 V N 5.386 125.140 119.914 -0.267 0.000 2.525 506 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 506 V C -0.692 175.338 176.094 -0.105 0.000 1.034 506 V CA -0.534 61.584 62.300 -0.303 0.000 0.863 506 V CB 2.136 33.750 31.823 -0.348 0.000 0.999 506 V HN 0.584 nan 8.190 nan 0.000 0.423 507 V N 3.812 123.713 119.914 -0.022 0.000 2.482 507 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 507 V C -0.238 175.951 176.094 0.158 0.000 1.026 507 V CA -0.784 61.584 62.300 0.112 0.000 0.856 507 V CB 2.037 34.028 31.823 0.281 0.000 1.001 507 V HN 0.857 nan 8.190 nan 0.000 0.424 508 N N 3.207 121.910 118.700 0.005 0.000 2.430 508 N HA 0.292 5.032 4.740 -0.000 0.000 0.265 508 N C -0.067 175.218 175.510 -0.375 0.000 1.100 508 N CA -0.186 52.807 53.050 -0.095 0.000 0.961 508 N CB 0.688 39.090 38.487 -0.142 0.000 1.075 508 N HN 0.485 nan 8.380 nan 0.000 0.478 509 F N 1.818 121.417 119.950 -0.586 0.000 2.693 509 F HA 0.278 4.804 4.527 -0.000 0.000 0.303 509 F C 0.543 175.577 175.800 -1.278 0.000 1.097 509 F CA 0.029 57.391 58.000 -1.064 0.000 1.330 509 F CB 0.289 38.963 39.000 -0.543 0.000 1.067 509 F HN 0.166 nan 8.300 nan 0.000 0.565 510 K N 0.063 119.978 120.400 -0.808 0.000 2.123 510 K HA 0.556 4.876 4.320 -0.000 0.000 0.259 510 K C 0.389 176.493 176.600 -0.826 0.000 0.960 510 K CA -0.380 55.521 56.287 -0.643 0.000 0.872 510 K CB 1.507 33.812 32.500 -0.325 0.000 1.079 510 K HN -0.110 nan 8.250 nan 0.000 0.440 511 A N 2.475 124.890 122.820 -0.676 0.000 2.416 511 A HA 0.075 4.395 4.320 -0.000 0.000 0.252 511 A C -0.182 177.148 177.584 -0.422 0.000 1.353 511 A CA 0.250 51.812 52.037 -0.793 0.000 0.996 511 A CB -0.373 18.024 19.000 -1.004 0.000 0.961 511 A HN 0.689 nan 8.150 nan 0.000 0.523 512 E N -0.401 119.628 120.200 -0.285 0.000 2.429 512 E HA 0.375 4.725 4.350 -0.000 0.000 0.276 512 E C -3.027 173.518 176.600 -0.091 0.000 0.953 512 E CA -2.501 53.828 56.400 -0.118 0.000 0.787 512 E CB 1.625 31.272 29.700 -0.088 0.000 1.307 512 E HN 0.008 nan 8.360 nan 0.000 0.458 513 P HA 0.143 nan 4.420 nan 0.000 0.271 513 P C -0.930 176.357 177.300 -0.021 0.000 1.218 513 P CA -0.074 63.020 63.100 -0.009 0.000 0.780 513 P CB 0.594 32.304 31.700 0.017 0.000 0.901 514 R N 0.741 121.236 120.500 -0.009 0.000 2.707 514 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 514 R C -0.670 175.651 176.300 0.034 0.000 1.011 514 R CA -0.661 55.441 56.100 0.003 0.000 0.893 514 R CB 1.932 32.225 30.300 -0.012 0.000 1.233 514 R HN 0.549 nan 8.270 nan 0.000 0.464 515 S N 0.315 116.043 115.700 0.046 0.000 2.607 515 S HA 0.761 5.231 4.470 -0.000 0.000 0.303 515 S C -0.814 173.865 174.600 0.131 0.000 1.086 515 S CA -0.715 57.524 58.200 0.064 0.000 0.995 515 S CB 1.909 65.120 63.200 0.020 0.000 1.084 515 S HN 0.443 nan 8.310 nan 0.000 0.507 516 F N 0.983 120.909 119.950 -0.040 0.000 2.539 516 F HA 0.538 5.065 4.527 -0.000 0.000 0.318 516 F C -0.777 174.985 175.800 -0.063 0.000 1.135 516 F CA -0.309 57.663 58.000 -0.047 0.000 0.915 516 F CB 1.918 40.888 39.000 -0.050 0.000 1.176 516 F HN 0.647 nan 8.300 nan 0.000 0.440 517 T N 7.277 121.340 114.554 -0.818 0.000 2.743 517 T HA 0.452 4.802 4.350 -0.000 0.000 0.292 517 T C 0.168 174.303 174.700 -0.942 0.000 0.972 517 T CA -0.518 61.203 62.100 -0.631 0.000 0.967 517 T CB 0.469 69.116 68.868 -0.368 0.000 0.926 517 T HN 0.414 nan 8.240 nan 0.000 0.459 518 L N 4.503 125.353 121.223 -0.622 0.000 2.483 518 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 518 L C -1.833 174.843 176.870 -0.325 0.000 1.220 518 L CA -1.752 52.839 54.840 -0.416 0.000 0.833 518 L CB -0.439 41.501 42.059 -0.198 0.000 1.102 518 L HN 0.305 nan 8.230 nan 0.000 0.490 519 P HA -0.031 nan 4.420 nan 0.000 0.268 519 P C -0.763 176.430 177.300 -0.177 0.000 1.208 519 P CA -0.128 62.879 63.100 -0.156 0.000 0.777 519 P CB 0.326 31.976 31.700 -0.085 0.000 0.875 520 D N 1.275 121.590 120.400 -0.143 0.000 2.525 520 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 520 D C 1.603 177.820 176.300 -0.140 0.000 1.137 520 D CA 1.892 55.811 54.000 -0.135 0.000 0.868 520 D CB 0.327 41.074 40.800 -0.087 0.000 1.180 520 D HN 0.686 nan 8.370 nan 0.000 0.465 521 G N 2.210 110.910 108.800 -0.167 0.000 2.320 521 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 521 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 521 G C 0.495 175.252 174.900 -0.239 0.000 1.033 521 G CA 0.349 45.375 45.100 -0.123 0.000 0.620 521 G HN 0.539 nan 8.290 nan 0.000 0.517 522 M N 2.053 121.455 119.600 -0.331 0.000 2.216 522 M HA 0.576 5.056 4.480 -0.000 0.000 0.356 522 M C -0.304 175.652 176.300 -0.572 0.000 1.205 522 M CA -0.295 54.823 55.300 -0.302 0.000 1.122 522 M CB 0.491 32.989 32.600 -0.169 0.000 1.571 522 M HN 0.313 nan 8.290 nan 0.000 0.464 523 H N 4.612 123.656 119.070 -0.043 0.000 2.895 523 H HA 0.427 4.983 4.556 -0.000 0.000 0.373 523 H C -0.999 174.303 175.328 -0.043 0.000 1.174 523 H CA -0.679 55.341 56.048 -0.046 0.000 1.144 523 H CB 1.596 31.334 29.762 -0.040 0.000 1.793 523 H HN 0.684 nan 8.280 nan 0.000 0.551 524 I N 1.297 121.908 120.570 0.068 0.000 2.588 524 I HA 0.046 4.216 4.170 -0.000 0.000 0.283 524 I C 1.103 177.250 176.117 0.050 0.000 1.119 524 I CA 0.254 61.570 61.300 0.028 0.000 1.419 524 I CB 1.174 39.158 38.000 -0.026 0.000 1.394 524 I HN 0.711 nan 8.210 nan 0.000 0.562 525 A N 4.321 127.168 122.820 0.045 0.000 1.970 525 A HA 0.487 4.807 4.320 -0.000 0.000 0.204 525 A C 0.837 178.451 177.584 0.050 0.000 1.325 525 A CA 0.942 52.997 52.037 0.030 0.000 0.767 525 A CB 0.065 19.063 19.000 -0.004 0.000 0.949 525 A HN 0.731 nan 8.150 nan 0.000 0.481 526 E N -1.554 118.693 120.200 0.079 0.000 2.433 526 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 526 E C -1.103 175.598 176.600 0.169 0.000 0.976 526 E CA -0.273 56.187 56.400 0.100 0.000 0.793 526 E CB 0.993 30.735 29.700 0.070 0.000 1.311 526 E HN 0.118 nan 8.360 nan 0.000 0.460 527 T N 2.031 116.671 114.554 0.144 0.000 2.772 527 T HA 0.400 4.750 4.350 -0.000 0.000 0.288 527 T C 0.610 175.308 174.700 -0.003 0.000 0.994 527 T CA -0.296 61.868 62.100 0.106 0.000 0.951 527 T CB 0.726 69.689 68.868 0.159 0.000 0.933 527 T HN 0.416 nan 8.240 nan 0.000 0.447 528 L N 3.645 124.817 121.223 -0.084 0.000 2.162 528 L HA 0.509 4.849 4.340 -0.000 0.000 0.205 528 L C 0.654 177.462 176.870 -0.104 0.000 1.086 528 L CA 1.059 55.858 54.840 -0.069 0.000 0.778 528 L CB -0.023 41.996 42.059 -0.065 0.000 0.928 528 L HN 0.612 nan 8.230 nan 0.000 0.446 529 I N -1.854 118.616 120.570 -0.167 0.000 2.763 529 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 529 I C -1.714 174.352 176.117 -0.084 0.000 1.610 529 I CA -0.447 60.795 61.300 -0.096 0.000 1.002 529 I CB 1.809 39.722 38.000 -0.144 0.000 1.416 529 I HN -0.031 nan 8.210 nan 0.000 0.479 530 E N 3.306 123.550 120.200 0.073 0.000 2.408 530 E HA 0.573 4.923 4.350 -0.000 0.000 0.275 530 E C -1.577 175.131 176.600 0.178 0.000 0.935 530 E CA -0.867 55.590 56.400 0.096 0.000 0.775 530 E CB 2.410 32.151 29.700 0.068 0.000 1.277 530 E HN 0.562 nan 8.360 nan 0.000 0.455 531 S N -0.379 115.343 115.700 0.036 0.000 2.513 531 S HA 0.455 4.925 4.470 -0.000 0.000 0.299 531 S C -0.006 174.546 174.600 -0.080 0.000 1.087 531 S CA -0.560 57.510 58.200 -0.218 0.000 1.012 531 S CB 1.608 64.370 63.200 -0.730 0.000 1.044 531 S HN 0.546 nan 8.310 nan 0.000 0.485 532 S N -0.016 115.648 115.700 -0.061 0.000 3.521 532 S HA -0.154 4.316 4.470 -0.000 0.000 0.328 532 S C 0.124 174.758 174.600 0.056 0.000 1.165 532 S CA 1.064 59.278 58.200 0.023 0.000 0.941 532 S CB -1.983 61.260 63.200 0.073 0.000 0.951 532 S HN 1.216 nan 8.310 nan 0.000 0.539 533 S N 1.091 116.823 115.700 0.054 0.000 2.475 533 S HA 0.634 5.104 4.470 -0.000 0.000 0.298 533 S C -0.831 173.808 174.600 0.066 0.000 1.119 533 S CA -1.204 57.040 58.200 0.073 0.000 1.085 533 S CB 1.348 64.603 63.200 0.093 0.000 1.028 533 S HN 0.172 nan 8.310 nan 0.000 0.489 534 P HA 0.371 nan 4.420 nan 0.000 0.239 534 P C -0.293 177.041 177.300 0.057 0.000 1.188 534 P CA 0.119 63.252 63.100 0.056 0.000 0.794 534 P CB 0.281 32.012 31.700 0.052 0.000 0.937 535 A N -0.534 122.326 122.820 0.067 0.000 2.565 535 A HA 0.616 4.936 4.320 -0.000 0.000 0.298 535 A C -0.905 176.732 177.584 0.089 0.000 1.062 535 A CA -0.402 51.675 52.037 0.068 0.000 0.723 535 A CB 0.842 19.875 19.000 0.055 0.000 1.282 535 A HN 0.169 nan 8.150 nan 0.000 0.400 536 A N 3.093 125.971 122.820 0.097 0.000 2.351 536 A HA 0.759 5.079 4.320 -0.000 0.000 0.257 536 A C -1.696 175.954 177.584 0.111 0.000 1.087 536 A CA -1.008 51.112 52.037 0.137 0.000 0.798 536 A CB -0.479 18.600 19.000 0.132 0.000 1.033 536 A HN 0.711 nan 8.150 nan 0.000 0.488 537 P HA 0.385 nan 4.420 nan 0.000 0.273 537 P C -0.279 177.054 177.300 0.054 0.000 1.250 537 P CA -0.044 63.088 63.100 0.053 0.000 0.793 537 P CB 0.730 32.422 31.700 -0.013 0.000 1.011 538 A N 0.867 123.706 122.820 0.032 0.000 2.286 538 A HA 0.560 4.880 4.320 -0.000 0.000 0.286 538 A C 0.433 178.033 177.584 0.026 0.000 1.097 538 A CA -0.343 51.712 52.037 0.029 0.000 0.821 538 A CB -0.195 18.815 19.000 0.017 0.000 1.076 538 A HN 0.669 nan 8.150 nan 0.000 0.490 539 A N 0.049 122.884 122.820 0.025 0.000 2.540 539 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 539 A C 1.555 179.142 177.584 0.004 0.000 1.061 539 A CA 0.882 52.931 52.037 0.021 0.000 0.758 539 A CB -0.752 18.256 19.000 0.014 0.000 0.991 539 A HN 2.741 nan 8.150 nan 0.000 0.502 540 G N 0.573 109.380 108.800 0.010 0.000 2.195 540 G HA2 0.149 4.109 3.960 -0.000 0.000 0.246 540 G HA3 0.149 4.109 3.960 -0.000 0.000 0.246 540 G C 0.674 175.605 174.900 0.051 0.000 0.984 540 G CA 0.452 45.541 45.100 -0.019 0.000 0.633 540 G HN 2.300 nan 8.290 nan 0.000 0.525 541 A N 0.203 123.052 122.820 0.048 0.000 2.565 541 A HA 0.635 4.955 4.320 -0.000 0.000 0.237 541 A C 1.438 179.077 177.584 0.092 0.000 1.053 541 A CA 1.394 53.458 52.037 0.045 0.000 0.755 541 A CB 0.497 19.492 19.000 -0.007 0.000 0.980 541 A HN 1.896 nan 8.150 nan 0.000 0.506 542 A N 1.874 124.742 122.820 0.079 0.000 2.390 542 A HA 0.536 4.856 4.320 -0.000 0.000 0.232 542 A C 0.770 178.298 177.584 -0.094 0.000 1.233 542 A CA 0.776 52.816 52.037 0.006 0.000 0.907 542 A CB -0.309 18.727 19.000 0.060 0.000 0.967 542 A HN 1.891 nan 8.150 nan 0.000 0.512 543 S N -1.405 114.255 115.700 -0.067 0.000 2.615 543 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 543 S C -1.287 173.290 174.600 -0.037 0.000 1.161 543 S CA -0.705 57.444 58.200 -0.085 0.000 0.817 543 S CB 1.035 64.185 63.200 -0.084 0.000 1.131 543 S HN 0.226 nan 8.310 nan 0.000 0.467 544 L N 0.728 121.957 121.223 0.010 0.000 2.409 544 L HA 0.640 4.980 4.340 -0.000 0.000 0.262 544 L C -0.985 175.913 176.870 0.047 0.000 0.992 544 L CA -0.739 54.112 54.840 0.018 0.000 0.817 544 L CB 2.210 44.277 42.059 0.013 0.000 1.350 544 L HN 0.634 nan 8.230 nan 0.000 0.411 545 E N 3.540 123.763 120.200 0.037 0.000 2.134 545 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 545 E C -1.073 175.559 176.600 0.054 0.000 0.959 545 E CA -0.313 56.112 56.400 0.042 0.000 0.783 545 E CB 1.795 31.515 29.700 0.034 0.000 1.095 545 E HN 0.369 nan 8.360 nan 0.000 0.399 546 L N 2.881 124.135 121.223 0.052 0.000 2.307 546 L HA 0.322 4.662 4.340 -0.000 0.000 0.284 546 L C 0.630 177.522 176.870 0.037 0.000 1.023 546 L CA -0.933 53.936 54.840 0.049 0.000 0.810 546 L CB 1.281 43.363 42.059 0.039 0.000 1.231 546 L HN 0.160 nan 8.230 nan 0.000 0.423 547 Q N 2.546 122.377 119.800 0.052 0.000 2.317 547 Q HA 0.351 4.691 4.340 -0.000 0.000 0.229 547 Q C -2.277 173.752 176.000 0.047 0.000 0.984 547 Q CA -1.930 53.913 55.803 0.066 0.000 0.911 547 Q CB 0.863 29.658 28.738 0.095 0.000 1.217 547 Q HN 0.271 nan 8.270 nan 0.000 0.501 548 P HA -0.127 nan 4.420 nan 0.000 0.261 548 P C -0.649 176.707 177.300 0.093 0.000 1.173 548 P CA 0.604 63.685 63.100 -0.032 0.000 0.760 548 P CB 0.051 31.770 31.700 0.031 0.000 0.783 549 W N -0.206 121.013 121.300 -0.135 0.000 3.904 549 W HA -0.248 4.411 4.660 -0.000 0.000 0.312 549 W C 0.719 177.181 176.519 -0.095 0.000 1.159 549 W CA 0.442 57.702 57.345 -0.141 0.000 0.704 549 W CB -1.880 27.508 29.460 -0.120 0.000 2.209 549 W HN 0.441 nan 8.180 nan 0.000 1.468 550 Q N 1.466 121.323 119.800 0.096 0.000 2.364 550 Q HA 0.293 4.633 4.340 -0.000 0.000 0.267 550 Q C 0.664 176.698 176.000 0.056 0.000 0.999 550 Q CA 0.995 56.842 55.803 0.074 0.000 0.886 550 Q CB 0.872 29.652 28.738 0.070 0.000 1.243 550 Q HN 0.154 nan 8.270 nan 0.000 0.415 551 S N 1.760 117.490 115.700 0.050 0.000 2.599 551 S HA 0.954 5.424 4.470 -0.000 0.000 0.287 551 S C -0.626 174.009 174.600 0.058 0.000 1.105 551 S CA -0.194 58.040 58.200 0.056 0.000 0.899 551 S CB 2.132 65.372 63.200 0.067 0.000 1.100 551 S HN 0.858 nan 8.310 nan 0.000 0.482 552 G N 0.473 109.273 108.800 0.001 0.000 2.667 552 G HA2 0.595 4.555 3.960 -0.000 0.000 0.294 552 G HA3 0.595 4.555 3.960 -0.000 0.000 0.294 552 G C -1.852 172.797 174.900 -0.418 0.000 1.467 552 G CA -0.805 44.160 45.100 -0.224 0.000 0.852 552 G HN 0.840 nan 8.290 nan 0.000 0.521 553 I N 0.949 121.129 120.570 -0.649 0.000 2.418 553 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 553 I C -1.203 174.557 176.117 -0.594 0.000 1.008 553 I CA -0.777 60.262 61.300 -0.435 0.000 1.104 553 I CB 1.819 39.674 38.000 -0.241 0.000 1.264 553 I HN 0.413 nan 8.210 nan 0.000 0.438 554 Y N 4.075 124.398 120.300 0.038 0.000 2.499 554 Y HA 0.476 5.025 4.550 -0.000 0.000 0.347 554 Y C -0.093 175.840 175.900 0.056 0.000 0.987 554 Y CA -1.095 57.035 58.100 0.051 0.000 1.044 554 Y CB 1.624 40.089 38.460 0.009 0.000 1.245 554 Y HN 0.373 nan 8.280 nan 0.000 0.461 555 K N 2.547 123.025 120.400 0.131 0.000 2.201 555 K HA 0.640 4.960 4.320 -0.000 0.000 0.278 555 K C -0.608 175.934 176.600 -0.097 0.000 1.027 555 K CA -0.540 55.631 56.287 -0.194 0.000 0.909 555 K CB 0.817 33.200 32.500 -0.196 0.000 1.062 555 K HN 0.649 nan 8.250 nan 0.000 0.465 556 V N 0.560 120.377 119.914 -0.162 0.000 3.284 556 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 556 V C -0.742 175.306 176.094 -0.077 0.000 1.190 556 V CA -0.647 61.611 62.300 -0.071 0.000 1.038 556 V CB 1.463 33.256 31.823 -0.050 0.000 1.198 556 V HN 0.986 nan 8.190 nan 0.000 0.465 557 K N 0.000 120.385 120.400 -0.024 0.000 2.780 557 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 557 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 557 K CB 0.000 32.504 32.500 0.006 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543