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 1uh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AANDNNVEWN GLFHDQGPLF DNAPEPTSTQ SVTLKLRTFK GDITSANIKY DATA SEQUENCE WDTADNAFHW VPMVWDSNDP TGTFDYWKGT IPASPSIKYY RFQINDGTST DATA SEQUENCE AWYNGNGPSS TEPNADDFYI IPNFKTPDWL KNGVMYQIFP DRFYNGDSSN DATA SEQUENCE DVQTGSYTYN GTPTEKKAWG SSVYADPGYD NSLVFFGGDL AGIDQKLGYI DATA SEQUENCE KKTLGANILY LNPIFKAPTN HKYDTQDYMA VDPAFGDNST LQTLINDIHS DATA SEQUENCE TANGPKGYLI LDGVFNHTGD SHPWFDKYNN FSSQGAYESQ SSPWYNYYTF DATA SEQUENCE YTWPDSYASF LGFNSLPKLN YGNSGSAVRG VIYNNSNSVA KTYLNPPYSV DATA SEQUENCE DGWRLDAAQY VDANGNNGSD VTNHQIWSEF RNAVKGVNSN AAIIGEYWGN DATA SEQUENCE ANPWTAQGNQ WDAATNFDGF TQPVSEWITG KDYQNNSASI STTQFDSWLR DATA SEQUENCE GTRANYPTNV QQSMMNFLSN HDITRFATRS GGDLWKTYLA LIFQMTYVGT DATA SEQUENCE PTIYYGDEYG MQGGADPDNR RSFDWSQATP SNSAVALTQK LITIRNQYPA DATA SEQUENCE LRTGSFMTLI TDDTNKIYSY GRFDNVNRIA VVLNNDSVSH TVNVPVWQLS DATA SEQUENCE MPNGSTVTDK ITGHSYTVQN GMVTVAVDGH YGAVLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.044 0.000 1.274 1 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 1 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 2 A N -0.362 122.464 122.820 0.010 0.000 2.483 2 A HA 0.596 4.912 4.320 -0.007 0.000 0.294 2 A C -2.003 175.604 177.584 0.038 0.000 1.077 2 A CA -0.498 51.548 52.037 0.015 0.000 0.633 2 A CB 0.131 19.124 19.000 -0.012 0.000 1.318 2 A HN 0.187 nan 8.150 nan 0.000 0.455 3 N N 2.406 121.124 118.700 0.030 0.000 2.521 3 N HA 0.329 5.065 4.740 -0.007 0.000 0.236 3 N C -1.129 174.395 175.510 0.023 0.000 1.067 3 N CA 0.204 53.275 53.050 0.035 0.000 0.939 3 N CB 0.623 39.130 38.487 0.032 0.000 1.201 3 N HN 0.619 nan 8.380 nan 0.000 0.511 4 D N 0.550 120.966 120.400 0.027 0.000 2.837 4 D HA 0.066 4.702 4.640 -0.007 0.000 0.340 4 D C -0.374 175.940 176.300 0.023 0.000 1.451 4 D CA -0.467 53.544 54.000 0.019 0.000 0.798 4 D CB -0.398 40.410 40.800 0.013 0.000 1.169 4 D HN 0.054 nan 8.370 nan 0.000 0.449 5 N N 1.362 120.078 118.700 0.027 0.000 2.727 5 N HA -0.216 4.520 4.740 -0.007 0.000 0.249 5 N C -0.891 174.640 175.510 0.035 0.000 1.048 5 N CA 0.863 53.930 53.050 0.028 0.000 0.714 5 N CB -1.447 37.054 38.487 0.022 0.000 0.959 5 N HN 0.693 nan 8.380 nan 0.000 0.544 6 N N -0.450 118.278 118.700 0.046 0.000 2.578 6 N HA 0.168 4.904 4.740 -0.007 0.000 0.282 6 N C -1.256 174.312 175.510 0.097 0.000 1.119 6 N CA -0.352 52.733 53.050 0.059 0.000 0.948 6 N CB 1.445 39.957 38.487 0.042 0.000 1.546 6 N HN -0.162 nan 8.380 nan 0.000 0.525 7 V N 3.190 123.183 119.914 0.132 0.000 2.408 7 V HA 0.169 4.284 4.120 -0.007 0.000 0.267 7 V C 0.286 176.553 176.094 0.287 0.000 1.047 7 V CA -0.206 62.210 62.300 0.194 0.000 0.937 7 V CB 0.866 32.814 31.823 0.208 0.000 0.999 7 V HN 0.552 nan 8.190 nan 0.000 0.472 8 E N 4.793 125.181 120.200 0.314 0.000 2.052 8 E HA 0.044 4.390 4.350 -0.007 0.000 0.283 8 E C -0.208 176.673 176.600 0.468 0.000 1.071 8 E CA -0.312 56.326 56.400 0.397 0.000 0.851 8 E CB 0.696 30.720 29.700 0.540 0.000 1.066 8 E HN 0.705 nan 8.360 nan 0.000 0.396 9 W N 2.835 124.238 121.300 0.171 0.000 2.342 9 W HA -0.164 4.492 4.660 -0.007 0.000 0.297 9 W C 1.452 178.043 176.519 0.119 0.000 1.213 9 W CA 0.734 58.166 57.345 0.145 0.000 1.251 9 W CB -0.720 28.836 29.460 0.160 0.000 1.136 9 W HN 0.609 nan 8.180 nan 0.000 0.526 10 N N -1.069 117.871 118.700 0.401 0.000 2.364 10 N HA -0.092 4.644 4.740 -0.007 0.000 0.183 10 N C 1.907 177.333 175.510 -0.139 0.000 1.022 10 N CA 0.928 54.137 53.050 0.264 0.000 0.883 10 N CB -0.550 38.219 38.487 0.470 0.000 0.965 10 N HN 0.176 nan 8.380 nan 0.000 0.438 11 G N 0.298 108.775 108.800 -0.539 0.000 2.603 11 G HA2 0.051 4.007 3.960 -0.007 0.000 0.214 11 G HA3 0.051 4.007 3.960 -0.007 0.000 0.214 11 G C 0.387 175.093 174.900 -0.323 0.000 1.140 11 G CA -0.121 44.315 45.100 -1.106 0.000 0.800 11 G HN -0.013 nan 8.290 nan 0.000 0.533 12 L N 0.358 121.482 121.223 -0.165 0.000 2.426 12 L HA 0.634 4.970 4.340 -0.007 0.000 0.271 12 L C -0.543 176.198 176.870 -0.215 0.000 1.169 12 L CA -0.430 54.273 54.840 -0.229 0.000 0.836 12 L CB 0.531 42.440 42.059 -0.250 0.000 1.112 12 L HN 0.126 nan 8.230 nan 0.000 0.465 13 F N 2.805 122.368 119.950 -0.645 0.000 2.746 13 F HA 0.478 5.000 4.527 -0.007 0.000 0.311 13 F C -0.989 174.370 175.800 -0.735 0.000 1.135 13 F CA -0.617 57.027 58.000 -0.593 0.000 0.954 13 F CB 1.023 39.806 39.000 -0.361 0.000 1.276 13 F HN 0.611 nan 8.300 nan 0.000 0.440 14 H N 3.048 120.987 119.070 -1.885 0.000 3.016 14 H HA 0.398 4.950 4.556 -0.007 0.000 0.289 14 H C -2.380 172.354 175.328 -0.990 0.000 1.224 14 H CA -0.148 55.062 56.048 -1.396 0.000 1.485 14 H CB 1.906 31.122 29.762 -0.911 0.000 1.999 14 H HN 0.797 nan 8.280 nan 0.000 0.511 15 D N 1.904 121.455 120.400 -1.415 0.000 2.779 15 D HA 0.064 4.699 4.640 -0.007 0.000 0.331 15 D C -0.505 175.455 176.300 -0.566 0.000 1.331 15 D CA -0.560 53.088 54.000 -0.586 0.000 0.866 15 D CB 0.571 41.326 40.800 -0.075 0.000 1.409 15 D HN 0.473 nan 8.370 nan 0.000 0.486 16 Q N -0.013 119.722 119.800 -0.107 0.000 2.247 16 Q HA 0.375 4.711 4.340 -0.007 0.000 0.234 16 Q C 0.619 176.630 176.000 0.019 0.000 0.899 16 Q CA -0.267 55.530 55.803 -0.009 0.000 0.951 16 Q CB 0.501 29.312 28.738 0.122 0.000 1.057 16 Q HN 0.484 nan 8.270 nan 0.000 0.444 17 G N 1.407 110.235 108.800 0.047 0.000 2.599 17 G HA2 0.112 4.068 3.960 -0.007 0.000 0.264 17 G HA3 0.112 4.068 3.960 -0.007 0.000 0.264 17 G C -1.913 172.966 174.900 -0.034 0.000 1.200 17 G CA -1.102 44.006 45.100 0.014 0.000 0.896 17 G HN -0.016 nan 8.290 nan 0.000 0.536 18 P HA -0.123 nan 4.420 nan 0.000 0.217 18 P C 2.000 179.143 177.300 -0.261 0.000 1.151 18 P CA 0.538 63.549 63.100 -0.149 0.000 0.849 18 P CB 0.188 31.809 31.700 -0.132 0.000 0.787 19 L N -2.800 118.146 121.223 -0.462 0.000 2.275 19 L HA -0.048 4.288 4.340 -0.007 0.000 0.215 19 L C 1.584 177.852 176.870 -1.002 0.000 1.119 19 L CA 1.889 56.222 54.840 -0.845 0.000 0.790 19 L CB -1.209 40.104 42.059 -1.243 0.000 0.919 19 L HN 0.044 nan 8.230 nan 0.000 0.443 20 F N -2.167 117.725 119.950 -0.096 0.000 2.752 20 F HA 0.253 4.776 4.527 -0.007 0.000 0.310 20 F C 0.584 176.374 175.800 -0.016 0.000 1.097 20 F CA -0.793 57.170 58.000 -0.062 0.000 1.238 20 F CB 0.471 39.371 39.000 -0.166 0.000 1.061 20 F HN -0.115 nan 8.300 nan 0.000 0.591 21 D N 0.674 121.118 120.400 0.073 0.000 2.542 21 D HA 0.102 4.738 4.640 -0.007 0.000 0.252 21 D C 0.403 176.700 176.300 -0.005 0.000 1.222 21 D CA -0.116 53.923 54.000 0.064 0.000 0.895 21 D CB 0.836 41.688 40.800 0.087 0.000 1.207 21 D HN 0.048 nan 8.370 nan 0.000 0.558 22 N N 2.769 121.457 118.700 -0.020 0.000 2.515 22 N HA -0.006 4.729 4.740 -0.007 0.000 0.185 22 N C -0.425 175.066 175.510 -0.031 0.000 1.109 22 N CA -0.089 52.936 53.050 -0.042 0.000 0.903 22 N CB 0.397 38.854 38.487 -0.050 0.000 0.969 22 N HN 0.261 nan 8.380 nan 0.000 0.450 23 A N 1.015 123.826 122.820 -0.014 0.000 2.969 23 A HA 0.349 4.665 4.320 -0.007 0.000 0.303 23 A C -2.209 175.383 177.584 0.012 0.000 1.198 23 A CA -0.799 51.232 52.037 -0.010 0.000 0.819 23 A CB 1.075 20.065 19.000 -0.017 0.000 1.385 23 A HN 0.059 nan 8.150 nan 0.000 0.479 24 P HA 0.005 nan 4.420 nan 0.000 0.231 24 P C 0.085 177.396 177.300 0.018 0.000 1.168 24 P CA 1.026 64.144 63.100 0.031 0.000 0.779 24 P CB 0.454 32.160 31.700 0.010 0.000 0.844 25 E N 0.934 121.128 120.200 -0.010 0.000 3.352 25 E HA 0.247 4.592 4.350 -0.007 0.000 0.254 25 E C -2.448 174.145 176.600 -0.011 0.000 1.229 25 E CA -1.509 54.875 56.400 -0.027 0.000 0.949 25 E CB 1.284 30.931 29.700 -0.089 0.000 1.373 25 E HN 0.320 nan 8.360 nan 0.000 0.392 26 P HA 0.128 nan 4.420 nan 0.000 0.284 26 P C 0.101 177.409 177.300 0.014 0.000 1.258 26 P CA -0.284 62.820 63.100 0.006 0.000 0.824 26 P CB 1.516 33.217 31.700 0.003 0.000 1.038 27 T N -2.168 112.390 114.554 0.007 0.000 2.849 27 T HA 0.177 4.523 4.350 -0.007 0.000 0.276 27 T C 1.400 176.103 174.700 0.006 0.000 0.971 27 T CA -0.301 61.806 62.100 0.012 0.000 0.949 27 T CB -0.261 68.611 68.868 0.007 0.000 1.093 27 T HN 0.231 nan 8.240 nan 0.000 0.545 28 S N 0.373 116.078 115.700 0.007 0.000 2.419 28 S HA -0.067 4.398 4.470 -0.007 0.000 0.235 28 S C 1.912 176.507 174.600 -0.008 0.000 1.019 28 S CA 1.617 59.817 58.200 0.000 0.000 0.982 28 S CB -0.755 62.447 63.200 0.003 0.000 0.789 28 S HN 0.992 nan 8.310 nan 0.000 0.490 29 T N -1.207 113.343 114.554 -0.007 0.000 3.145 29 T HA 0.313 4.658 4.350 -0.007 0.000 0.255 29 T C 0.136 174.826 174.700 -0.016 0.000 1.039 29 T CA -0.325 61.768 62.100 -0.012 0.000 0.928 29 T CB 0.087 68.950 68.868 -0.008 0.000 1.029 29 T HN 0.162 nan 8.240 nan 0.000 0.554 30 Q N 1.418 121.207 119.800 -0.018 0.000 2.293 30 Q HA 0.552 4.888 4.340 -0.007 0.000 0.261 30 Q C -0.725 175.255 176.000 -0.034 0.000 0.960 30 Q CA -0.514 55.276 55.803 -0.023 0.000 0.882 30 Q CB 1.854 30.581 28.738 -0.018 0.000 1.275 30 Q HN 0.235 nan 8.270 nan 0.000 0.445 31 S N 1.133 116.810 115.700 -0.039 0.000 2.565 31 S HA 0.278 4.744 4.470 -0.007 0.000 0.276 31 S C -0.351 174.214 174.600 -0.059 0.000 1.326 31 S CA -0.604 57.563 58.200 -0.054 0.000 1.045 31 S CB 0.872 64.042 63.200 -0.049 0.000 0.918 31 S HN 0.356 nan 8.310 nan 0.000 0.505 32 V N 3.701 123.564 119.914 -0.084 0.000 2.328 32 V HA 0.299 4.415 4.120 -0.007 0.000 0.278 32 V C 0.140 176.173 176.094 -0.102 0.000 1.021 32 V CA -0.577 61.673 62.300 -0.083 0.000 0.838 32 V CB 1.116 32.881 31.823 -0.096 0.000 0.999 32 V HN 0.878 nan 8.190 nan 0.000 0.447 33 T N 7.214 121.727 114.554 -0.068 0.000 2.744 33 T HA 0.626 4.972 4.350 -0.007 0.000 0.291 33 T C -0.175 174.505 174.700 -0.033 0.000 0.957 33 T CA -0.170 61.895 62.100 -0.059 0.000 1.002 33 T CB 0.600 69.440 68.868 -0.047 0.000 0.919 33 T HN 0.334 nan 8.240 nan 0.000 0.468 34 L N 3.211 124.412 121.223 -0.038 0.000 2.331 34 L HA 0.619 4.955 4.340 -0.007 0.000 0.275 34 L C 0.278 177.225 176.870 0.129 0.000 1.022 34 L CA -0.891 53.980 54.840 0.052 0.000 0.812 34 L CB 1.562 43.560 42.059 -0.102 0.000 1.257 34 L HN 0.360 nan 8.230 nan 0.000 0.435 35 K N 2.805 123.365 120.400 0.265 0.000 2.426 35 K HA 0.538 4.854 4.320 -0.007 0.000 0.254 35 K C -1.480 175.342 176.600 0.370 0.000 0.936 35 K CA -0.558 55.898 56.287 0.282 0.000 0.801 35 K CB 2.261 34.882 32.500 0.202 0.000 1.139 35 K HN 0.451 nan 8.250 nan 0.000 0.424 36 L N 3.356 124.692 121.223 0.188 0.000 2.322 36 L HA 0.526 4.862 4.340 -0.007 0.000 0.279 36 L C -0.594 176.397 176.870 0.203 0.000 1.036 36 L CA -0.696 54.094 54.840 -0.084 0.000 0.807 36 L CB 1.291 43.127 42.059 -0.371 0.000 1.226 36 L HN 0.612 nan 8.230 nan 0.000 0.433 37 R N 2.665 123.204 120.500 0.066 0.000 2.589 37 R HA 0.637 4.972 4.340 -0.007 0.000 0.293 37 R C -1.232 175.068 176.300 -0.001 0.000 0.963 37 R CA -0.098 56.068 56.100 0.109 0.000 0.905 37 R CB 1.860 32.262 30.300 0.170 0.000 1.144 37 R HN 0.854 nan 8.270 nan 0.000 0.459 38 T N -0.101 114.531 114.554 0.129 0.000 2.843 38 T HA 0.425 4.770 4.350 -0.007 0.000 0.302 38 T C -0.104 174.794 174.700 0.329 0.000 1.232 38 T CA -0.669 61.524 62.100 0.155 0.000 1.009 38 T CB 0.794 69.780 68.868 0.196 0.000 1.254 38 T HN 0.340 nan 8.240 nan 0.000 0.504 39 F N 1.713 121.853 119.950 0.317 0.000 2.553 39 F HA 0.259 4.782 4.527 -0.007 0.000 0.356 39 F C 1.459 177.354 175.800 0.158 0.000 1.142 39 F CA -0.538 57.576 58.000 0.191 0.000 1.322 39 F CB 0.714 39.788 39.000 0.123 0.000 1.126 39 F HN 0.600 nan 8.300 nan 0.000 0.599 40 K N 2.131 122.701 120.400 0.284 0.000 2.447 40 K HA 0.173 4.489 4.320 -0.007 0.000 0.281 40 K C 0.825 177.522 176.600 0.161 0.000 1.031 40 K CA 0.745 57.155 56.287 0.204 0.000 1.019 40 K CB 0.236 32.798 32.500 0.103 0.000 0.918 40 K HN 0.903 nan 8.250 nan 0.000 0.476 41 G N 3.778 112.683 108.800 0.174 0.000 2.225 41 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.267 41 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.267 41 G C 0.322 175.309 174.900 0.146 0.000 1.024 41 G CA 0.663 45.836 45.100 0.123 0.000 0.784 41 G HN 0.912 nan 8.290 nan 0.000 0.507 42 D N -0.599 119.931 120.400 0.216 0.000 2.301 42 D HA 0.193 4.829 4.640 -0.007 0.000 0.206 42 D C 1.566 177.948 176.300 0.135 0.000 0.979 42 D CA 1.021 55.134 54.000 0.188 0.000 0.874 42 D CB 0.127 41.093 40.800 0.276 0.000 0.968 42 D HN 0.854 nan 8.370 nan 0.000 0.510 43 I N -2.946 117.705 120.570 0.134 0.000 3.133 43 I HA 0.482 4.648 4.170 -0.007 0.000 0.311 43 I C 0.922 177.056 176.117 0.028 0.000 1.072 43 I CA -0.509 60.795 61.300 0.007 0.000 1.015 43 I CB 1.947 39.824 38.000 -0.204 0.000 1.233 43 I HN -0.203 nan 8.210 nan 0.000 0.473 44 T N -1.740 112.783 114.554 -0.051 0.000 2.978 44 T HA 0.328 4.674 4.350 -0.007 0.000 0.248 44 T C 0.554 175.223 174.700 -0.051 0.000 1.018 44 T CA 0.506 62.611 62.100 0.008 0.000 1.026 44 T CB -0.321 68.556 68.868 0.015 0.000 1.032 44 T HN 0.994 nan 8.240 nan 0.000 0.485 45 S N -0.171 115.389 115.700 -0.233 0.000 2.578 45 S HA 0.775 5.241 4.470 -0.007 0.000 0.272 45 S C -1.559 172.783 174.600 -0.430 0.000 1.145 45 S CA -0.580 57.452 58.200 -0.279 0.000 0.835 45 S CB 1.355 64.517 63.200 -0.063 0.000 1.104 45 S HN 1.109 nan 8.310 nan 0.000 0.458 46 A N 1.503 124.075 122.820 -0.414 0.000 2.572 46 A HA 0.912 5.227 4.320 -0.007 0.000 0.295 46 A C -1.376 176.046 177.584 -0.270 0.000 1.072 46 A CA -0.850 50.958 52.037 -0.382 0.000 0.691 46 A CB 1.382 20.071 19.000 -0.518 0.000 1.291 46 A HN 0.848 nan 8.150 nan 0.000 0.404 47 N N 0.161 118.647 118.700 -0.357 0.000 2.494 47 N HA 0.499 5.234 4.740 -0.007 0.000 0.270 47 N C -1.558 173.648 175.510 -0.506 0.000 1.285 47 N CA -0.435 52.277 53.050 -0.562 0.000 0.812 47 N CB 1.887 39.590 38.487 -1.306 0.000 1.557 47 N HN 0.556 nan 8.380 nan 0.000 0.487 48 I N 0.918 121.176 120.570 -0.521 0.000 2.336 48 I HA 0.269 4.434 4.170 -0.007 0.000 0.292 48 I C 0.229 176.097 176.117 -0.415 0.000 0.991 48 I CA -0.449 60.586 61.300 -0.442 0.000 1.227 48 I CB 1.340 39.139 38.000 -0.335 0.000 1.366 48 I HN 0.219 nan 8.210 nan 0.000 0.466 49 K N 7.791 128.078 120.400 -0.189 0.000 2.394 49 K HA 0.419 4.734 4.320 -0.007 0.000 0.260 49 K C -1.636 175.155 176.600 0.319 0.000 0.967 49 K CA -0.560 55.753 56.287 0.043 0.000 0.855 49 K CB 1.105 33.732 32.500 0.212 0.000 1.101 49 K HN 0.547 nan 8.250 nan 0.000 0.433 50 Y N 1.472 121.980 120.300 0.345 0.000 2.499 50 Y HA 0.513 5.059 4.550 -0.007 0.000 0.347 50 Y C -1.398 174.879 175.900 0.628 0.000 0.987 50 Y CA -1.342 57.034 58.100 0.461 0.000 1.044 50 Y CB 1.004 39.653 38.460 0.315 0.000 1.245 50 Y HN 0.536 nan 8.280 nan 0.000 0.461 51 W N 5.648 127.284 121.300 0.560 0.000 2.335 51 W HA 0.363 5.019 4.660 -0.007 0.000 0.307 51 W C -1.483 175.255 176.519 0.366 0.000 1.117 51 W CA -0.396 57.101 57.345 0.254 0.000 1.228 51 W CB 1.663 31.178 29.460 0.092 0.000 1.240 51 W HN 0.802 nan 8.180 nan 0.000 0.468 52 D N 3.829 124.166 120.400 -0.104 0.000 2.280 52 D HA 0.078 4.714 4.640 -0.007 0.000 0.236 52 D C 1.391 177.522 176.300 -0.282 0.000 1.082 52 D CA -0.076 53.930 54.000 0.011 0.000 0.834 52 D CB 1.664 42.553 40.800 0.148 0.000 1.100 52 D HN 0.435 nan 8.370 nan 0.000 0.486 53 T N 0.884 115.420 114.554 -0.031 0.000 3.098 53 T HA 0.008 4.354 4.350 -0.007 0.000 0.266 53 T C 1.613 176.300 174.700 -0.021 0.000 1.145 53 T CA 0.707 62.837 62.100 0.050 0.000 1.092 53 T CB 0.062 69.038 68.868 0.180 0.000 0.908 53 T HN 0.300 nan 8.240 nan 0.000 0.526 54 A N 2.576 125.365 122.820 -0.053 0.000 2.014 54 A HA 0.049 4.365 4.320 -0.007 0.000 0.218 54 A C 1.908 179.453 177.584 -0.065 0.000 1.163 54 A CA 1.298 53.309 52.037 -0.044 0.000 0.652 54 A CB -0.180 18.797 19.000 -0.038 0.000 0.808 54 A HN 0.705 nan 8.150 nan 0.000 0.449 55 D N -3.133 117.196 120.400 -0.118 0.000 2.525 55 D HA 0.037 4.673 4.640 -0.007 0.000 0.231 55 D C -0.127 176.024 176.300 -0.249 0.000 1.216 55 D CA -0.114 53.811 54.000 -0.125 0.000 0.813 55 D CB -1.667 39.092 40.800 -0.069 0.000 1.108 55 D HN 0.408 nan 8.370 nan 0.000 0.524 56 N N 0.104 118.552 118.700 -0.421 0.000 2.714 56 N HA -0.091 4.644 4.740 -0.007 0.000 0.253 56 N C -0.761 173.987 175.510 -1.270 0.000 1.024 56 N CA 0.465 53.084 53.050 -0.718 0.000 0.726 56 N CB -0.812 37.624 38.487 -0.085 0.000 0.908 56 N HN 0.544 nan 8.380 nan 0.000 0.542 57 A N 0.224 122.108 122.820 -1.560 0.000 2.594 57 A HA 0.759 5.075 4.320 -0.007 0.000 0.291 57 A C -0.957 175.947 177.584 -1.133 0.000 1.105 57 A CA -0.590 50.763 52.037 -1.140 0.000 0.694 57 A CB 1.039 19.683 19.000 -0.594 0.000 1.291 57 A HN 0.165 nan 8.150 nan 0.000 0.410 58 F N 1.533 121.180 119.950 -0.505 0.000 2.385 58 F HA 0.488 5.011 4.527 -0.007 0.000 0.336 58 F C 0.779 176.163 175.800 -0.694 0.000 1.100 58 F CA 0.243 58.057 58.000 -0.309 0.000 1.116 58 F CB 1.184 40.216 39.000 0.054 0.000 1.166 58 F HN 0.478 nan 8.300 nan 0.000 0.511 59 H N 1.226 120.258 119.070 -0.063 0.000 2.747 59 H HA 0.227 4.779 4.556 -0.007 0.000 0.371 59 H C -1.505 173.824 175.328 0.001 0.000 1.161 59 H CA -0.961 54.947 56.048 -0.233 0.000 1.167 59 H CB 1.956 31.263 29.762 -0.758 0.000 1.732 59 H HN 0.610 nan 8.280 nan 0.000 0.544 60 W N 1.315 122.602 121.300 -0.023 0.000 2.587 60 W HA 0.456 5.112 4.660 -0.007 0.000 0.324 60 W C -0.856 175.718 176.519 0.091 0.000 1.040 60 W CA -0.460 56.907 57.345 0.037 0.000 1.222 60 W CB 1.590 31.070 29.460 0.033 0.000 1.381 60 W HN 0.174 nan 8.180 nan 0.000 0.483 61 V N 6.374 126.271 119.914 -0.028 0.000 2.385 61 V HA 0.256 4.372 4.120 -0.007 0.000 0.277 61 V C -2.217 173.814 176.094 -0.106 0.000 1.012 61 V CA -2.039 60.269 62.300 0.014 0.000 0.832 61 V CB 1.230 33.087 31.823 0.057 0.000 1.028 61 V HN 0.305 nan 8.190 nan 0.000 0.436 62 P HA 0.204 nan 4.420 nan 0.000 0.266 62 P C -0.154 177.166 177.300 0.034 0.000 1.195 62 P CA 0.371 63.465 63.100 -0.010 0.000 0.768 62 P CB 0.500 32.271 31.700 0.118 0.000 0.838 63 M N 2.080 121.714 119.600 0.057 0.000 2.444 63 M HA 0.485 4.960 4.480 -0.007 0.000 0.319 63 M C -0.086 176.422 176.300 0.348 0.000 1.183 63 M CA -0.880 54.526 55.300 0.177 0.000 1.032 63 M CB 1.533 34.252 32.600 0.198 0.000 1.569 63 M HN 0.082 nan 8.290 nan 0.000 0.468 64 V N -1.256 118.867 119.914 0.348 0.000 2.735 64 V HA 0.526 4.642 4.120 -0.007 0.000 0.310 64 V C -1.390 174.790 176.094 0.144 0.000 1.061 64 V CA -0.917 61.575 62.300 0.320 0.000 0.913 64 V CB 1.509 33.431 31.823 0.165 0.000 1.005 64 V HN 1.001 nan 8.190 nan 0.000 0.428 65 W N 3.746 124.777 121.300 -0.448 0.000 2.347 65 W HA 0.295 4.951 4.660 -0.007 0.000 0.333 65 W C 0.866 177.166 176.519 -0.365 0.000 1.383 65 W CA 1.031 57.824 57.345 -0.920 0.000 1.283 65 W CB 1.021 29.840 29.460 -1.070 0.000 1.253 65 W HN 1.004 nan 8.180 nan 0.000 0.563 66 D N 2.218 122.020 120.400 -0.997 0.000 2.566 66 D HA 0.087 4.723 4.640 -0.007 0.000 0.253 66 D C 0.348 175.842 176.300 -1.344 0.000 0.992 66 D CA 1.424 54.937 54.000 -0.811 0.000 0.940 66 D CB 0.463 41.019 40.800 -0.405 0.000 1.095 66 D HN 0.283 nan 8.370 nan 0.000 0.480 67 S N -1.834 112.955 115.700 -1.520 0.000 2.669 67 S HA 0.386 4.852 4.470 -0.007 0.000 0.266 67 S C -1.514 172.939 174.600 -0.244 0.000 1.149 67 S CA -1.147 56.424 58.200 -1.048 0.000 0.842 67 S CB 0.755 63.720 63.200 -0.392 0.000 1.160 67 S HN 0.146 nan 8.310 nan 0.000 0.487 68 N N 1.052 119.845 118.700 0.155 0.000 2.443 68 N HA 0.484 5.220 4.740 -0.007 0.000 0.293 68 N C -1.351 174.342 175.510 0.306 0.000 1.159 68 N CA -0.820 52.400 53.050 0.284 0.000 0.904 68 N CB 0.870 39.543 38.487 0.309 0.000 1.214 68 N HN 0.793 nan 8.380 nan 0.000 0.513 69 D N 0.534 121.125 120.400 0.318 0.000 2.354 69 D HA 0.144 4.780 4.640 -0.007 0.000 0.247 69 D C -1.924 174.529 176.300 0.256 0.000 1.138 69 D CA -1.468 52.777 54.000 0.408 0.000 0.958 69 D CB 0.756 41.827 40.800 0.451 0.000 1.144 69 D HN 0.193 nan 8.370 nan 0.000 0.458 70 P HA -0.172 nan 4.420 nan 0.000 0.218 70 P C 1.287 178.667 177.300 0.134 0.000 1.150 70 P CA 2.326 65.512 63.100 0.143 0.000 0.841 70 P CB -0.079 31.692 31.700 0.118 0.000 0.784 71 T N -5.113 109.541 114.554 0.166 0.000 3.144 71 T HA 0.278 4.624 4.350 -0.007 0.000 0.249 71 T C 1.408 176.163 174.700 0.092 0.000 1.089 71 T CA 0.340 62.518 62.100 0.131 0.000 0.989 71 T CB -1.163 67.805 68.868 0.168 0.000 0.992 71 T HN 0.239 nan 8.240 nan 0.000 0.540 72 G N 0.737 109.605 108.800 0.113 0.000 2.258 72 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.274 72 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.274 72 G C 0.649 175.557 174.900 0.013 0.000 1.021 72 G CA 0.780 45.928 45.100 0.080 0.000 0.798 72 G HN 0.580 nan 8.290 nan 0.000 0.507 73 T N -1.121 113.412 114.554 -0.034 0.000 3.015 73 T HA 0.413 4.759 4.350 -0.007 0.000 0.250 73 T C 0.537 174.975 174.700 -0.437 0.000 1.057 73 T CA 0.662 62.584 62.100 -0.298 0.000 1.066 73 T CB 0.202 68.783 68.868 -0.480 0.000 0.959 73 T HN 0.319 nan 8.240 nan 0.000 0.488 74 F N 0.931 120.961 119.950 0.134 0.000 2.598 74 F HA 0.606 5.128 4.527 -0.007 0.000 0.327 74 F C -0.263 175.511 175.800 -0.044 0.000 1.057 74 F CA -1.519 56.502 58.000 0.036 0.000 0.957 74 F CB 1.208 40.121 39.000 -0.145 0.000 1.278 74 F HN -0.241 nan 8.300 nan 0.000 0.484 75 D N 0.155 120.672 120.400 0.195 0.000 2.252 75 D HA 0.323 4.958 4.640 -0.007 0.000 0.245 75 D C -1.450 174.827 176.300 -0.037 0.000 1.009 75 D CA -0.280 53.850 54.000 0.216 0.000 0.870 75 D CB 1.639 42.738 40.800 0.498 0.000 1.251 75 D HN 0.364 nan 8.370 nan 0.000 0.460 76 Y N 0.557 120.855 120.300 -0.002 0.000 2.328 76 Y HA 0.359 4.905 4.550 -0.007 0.000 0.336 76 Y C -0.485 175.295 175.900 -0.201 0.000 0.960 76 Y CA -1.027 57.067 58.100 -0.010 0.000 1.134 76 Y CB 1.232 39.638 38.460 -0.090 0.000 1.166 76 Y HN 0.220 nan 8.280 nan 0.000 0.464 77 W N 4.388 125.757 121.300 0.116 0.000 2.520 77 W HA 0.581 5.237 4.660 -0.007 0.000 0.323 77 W C -0.528 176.017 176.519 0.043 0.000 1.062 77 W CA -0.977 56.407 57.345 0.065 0.000 1.215 77 W CB 1.350 30.854 29.460 0.073 0.000 1.340 77 W HN 0.324 nan 8.180 nan 0.000 0.516 78 K N 1.858 122.381 120.400 0.204 0.000 2.340 78 K HA 1.009 5.325 4.320 -0.007 0.000 0.244 78 K C -0.247 176.418 176.600 0.109 0.000 0.973 78 K CA -1.119 55.238 56.287 0.117 0.000 0.828 78 K CB 2.316 34.828 32.500 0.020 0.000 1.226 78 K HN 0.579 nan 8.250 nan 0.000 0.437 79 G N 0.265 109.097 108.800 0.053 0.000 2.673 79 G HA2 0.498 4.454 3.960 -0.007 0.000 0.292 79 G HA3 0.498 4.454 3.960 -0.007 0.000 0.292 79 G C -1.606 173.271 174.900 -0.038 0.000 1.450 79 G CA -0.643 44.466 45.100 0.015 0.000 0.837 79 G HN 0.456 nan 8.290 nan 0.000 0.505 80 T N 1.064 115.590 114.554 -0.046 0.000 2.848 80 T HA 0.532 4.878 4.350 -0.007 0.000 0.285 80 T C -0.189 174.449 174.700 -0.104 0.000 0.995 80 T CA -0.247 61.806 62.100 -0.078 0.000 0.970 80 T CB 1.324 70.163 68.868 -0.047 0.000 0.976 80 T HN 0.403 nan 8.240 nan 0.000 0.441 81 I N 5.738 126.192 120.570 -0.193 0.000 2.315 81 I HA 0.292 4.458 4.170 -0.007 0.000 0.291 81 I C -1.778 174.216 176.117 -0.205 0.000 1.006 81 I CA -2.487 58.634 61.300 -0.299 0.000 1.265 81 I CB 1.560 39.225 38.000 -0.558 0.000 1.387 81 I HN 0.351 nan 8.210 nan 0.000 0.475 82 P HA -0.011 nan 4.420 nan 0.000 0.266 82 P C -0.605 176.637 177.300 -0.097 0.000 1.193 82 P CA -0.268 62.784 63.100 -0.080 0.000 0.770 82 P CB 0.736 32.417 31.700 -0.032 0.000 0.836 83 A N 2.422 125.203 122.820 -0.064 0.000 2.366 83 A HA 0.540 4.855 4.320 -0.007 0.000 0.272 83 A C 0.570 178.128 177.584 -0.044 0.000 1.135 83 A CA 0.240 52.245 52.037 -0.054 0.000 0.804 83 A CB -0.316 18.661 19.000 -0.038 0.000 1.064 83 A HN 0.753 nan 8.150 nan 0.000 0.499 84 S N 1.565 117.240 115.700 -0.041 0.000 2.636 84 S HA 0.662 5.128 4.470 -0.007 0.000 0.268 84 S C -2.884 171.704 174.600 -0.021 0.000 1.159 84 S CA -0.719 57.463 58.200 -0.030 0.000 0.815 84 S CB 1.032 64.211 63.200 -0.035 0.000 1.130 84 S HN 0.191 nan 8.310 nan 0.000 0.471 85 P HA 0.132 nan 4.420 nan 0.000 0.227 85 P C 0.432 177.728 177.300 -0.006 0.000 1.161 85 P CA 0.634 63.731 63.100 -0.005 0.000 0.788 85 P CB -0.171 31.529 31.700 -0.001 0.000 0.822 86 S N 0.026 115.718 115.700 -0.013 0.000 2.572 86 S HA 0.168 4.633 4.470 -0.007 0.000 0.279 86 S C 0.350 174.934 174.600 -0.026 0.000 1.341 86 S CA -0.556 57.636 58.200 -0.013 0.000 1.043 86 S CB -0.156 63.037 63.200 -0.012 0.000 0.887 86 S HN -0.059 nan 8.310 nan 0.000 0.516 87 I N 2.304 122.853 120.570 -0.035 0.000 2.634 87 I HA 0.198 4.364 4.170 -0.007 0.000 0.284 87 I C 0.568 176.579 176.117 -0.177 0.000 1.124 87 I CA 0.221 61.458 61.300 -0.105 0.000 1.417 87 I CB 0.440 38.377 38.000 -0.104 0.000 1.396 87 I HN 0.646 nan 8.210 nan 0.000 0.571 88 K N 5.772 126.007 120.400 -0.276 0.000 2.469 88 K HA 0.551 4.867 4.320 -0.007 0.000 0.254 88 K C -1.745 174.647 176.600 -0.347 0.000 0.939 88 K CA -0.807 55.374 56.287 -0.175 0.000 0.812 88 K CB 2.388 34.879 32.500 -0.014 0.000 1.301 88 K HN 0.298 nan 8.250 nan 0.000 0.433 89 Y N 1.246 121.735 120.300 0.316 0.000 2.361 89 Y HA 0.365 4.911 4.550 -0.007 0.000 0.337 89 Y C -0.591 175.494 175.900 0.310 0.000 0.965 89 Y CA -1.060 57.131 58.100 0.151 0.000 1.091 89 Y CB 1.348 39.845 38.460 0.061 0.000 1.182 89 Y HN 0.532 nan 8.280 nan 0.000 0.450 90 Y N 0.812 121.275 120.300 0.271 0.000 2.605 90 Y HA 0.936 5.481 4.550 -0.007 0.000 0.343 90 Y C -0.879 175.088 175.900 0.111 0.000 1.036 90 Y CA -1.960 56.251 58.100 0.184 0.000 1.065 90 Y CB 1.755 40.225 38.460 0.016 0.000 1.288 90 Y HN 0.672 nan 8.280 nan 0.000 0.481 91 R N 0.494 121.133 120.500 0.231 0.000 2.752 91 R HA 0.716 5.051 4.340 -0.007 0.000 0.271 91 R C -2.301 173.989 176.300 -0.016 0.000 1.026 91 R CA -0.858 55.366 56.100 0.207 0.000 0.901 91 R CB 1.569 32.026 30.300 0.261 0.000 1.243 91 R HN 0.562 nan 8.270 nan 0.000 0.463 92 F N 0.219 120.350 119.950 0.301 0.000 2.508 92 F HA 0.422 4.945 4.527 -0.007 0.000 0.325 92 F C 0.084 175.777 175.800 -0.178 0.000 1.090 92 F CA -0.772 57.247 58.000 0.032 0.000 0.945 92 F CB 2.275 41.243 39.000 -0.054 0.000 1.156 92 F HN 0.423 nan 8.300 nan 0.000 0.463 93 Q N 3.724 123.283 119.800 -0.401 0.000 2.307 93 Q HA 0.640 4.976 4.340 -0.007 0.000 0.262 93 Q C -1.513 174.169 176.000 -0.530 0.000 0.961 93 Q CA -0.470 54.715 55.803 -1.029 0.000 0.882 93 Q CB 1.359 29.393 28.738 -1.173 0.000 1.264 93 Q HN 0.746 nan 8.270 nan 0.000 0.446 94 I N 3.746 124.039 120.570 -0.462 0.000 2.389 94 I HA 0.414 4.580 4.170 -0.007 0.000 0.288 94 I C -0.639 175.337 176.117 -0.235 0.000 0.999 94 I CA -0.884 60.230 61.300 -0.310 0.000 1.129 94 I CB 1.625 39.486 38.000 -0.232 0.000 1.288 94 I HN 0.492 nan 8.210 nan 0.000 0.444 95 N N 4.439 123.009 118.700 -0.217 0.000 2.269 95 N HA 0.384 5.120 4.740 -0.007 0.000 0.304 95 N C -1.364 174.089 175.510 -0.095 0.000 1.072 95 N CA -0.540 52.434 53.050 -0.125 0.000 0.802 95 N CB 2.658 41.088 38.487 -0.095 0.000 1.348 95 N HN 0.557 nan 8.380 nan 0.000 0.484 96 D N 0.617 120.998 120.400 -0.032 0.000 2.364 96 D HA 0.404 5.039 4.640 -0.007 0.000 0.251 96 D C 0.827 177.136 176.300 0.014 0.000 1.282 96 D CA 0.091 54.089 54.000 -0.003 0.000 0.927 96 D CB 0.151 40.966 40.800 0.025 0.000 1.267 96 D HN 0.758 nan 8.370 nan 0.000 0.531 97 G N 2.581 111.388 108.800 0.012 0.000 2.596 97 G HA2 -0.397 3.559 3.960 -0.007 0.000 0.304 97 G HA3 -0.397 3.559 3.960 -0.007 0.000 0.304 97 G C 1.256 176.168 174.900 0.021 0.000 1.189 97 G CA 1.036 46.147 45.100 0.018 0.000 0.986 97 G HN 0.968 nan 8.290 nan 0.000 0.548 98 T N -1.581 112.988 114.554 0.025 0.000 3.118 98 T HA 0.434 4.780 4.350 -0.007 0.000 0.260 98 T C 1.167 175.891 174.700 0.039 0.000 1.139 98 T CA 1.627 63.745 62.100 0.030 0.000 1.085 98 T CB 0.018 68.903 68.868 0.028 0.000 0.934 98 T HN 1.322 nan 8.240 nan 0.000 0.518 99 S N 0.607 116.331 115.700 0.040 0.000 2.489 99 S HA 0.590 5.056 4.470 -0.007 0.000 0.291 99 S C -0.711 173.919 174.600 0.050 0.000 1.151 99 S CA -0.506 57.729 58.200 0.057 0.000 1.082 99 S CB 1.055 64.294 63.200 0.065 0.000 1.019 99 S HN 0.439 nan 8.310 nan 0.000 0.492 100 T N 3.312 117.911 114.554 0.074 0.000 2.916 100 T HA 0.765 5.111 4.350 -0.007 0.000 0.298 100 T C -0.865 173.893 174.700 0.097 0.000 1.031 100 T CA -0.444 61.674 62.100 0.030 0.000 0.993 100 T CB 1.558 70.439 68.868 0.022 0.000 1.045 100 T HN 0.836 nan 8.240 nan 0.000 0.454 101 A N 2.170 124.995 122.820 0.009 0.000 2.479 101 A HA 0.911 5.227 4.320 -0.007 0.000 0.296 101 A C -2.098 175.425 177.584 -0.101 0.000 1.121 101 A CA -0.905 51.206 52.037 0.123 0.000 0.743 101 A CB 1.335 20.471 19.000 0.227 0.000 1.323 101 A HN 0.782 nan 8.150 nan 0.000 0.415 102 W N -1.052 120.271 121.300 0.039 0.000 2.799 102 W HA 0.679 5.334 4.660 -0.007 0.000 0.349 102 W C -1.025 175.528 176.519 0.058 0.000 1.100 102 W CA -0.073 57.305 57.345 0.054 0.000 1.174 102 W CB 1.652 31.129 29.460 0.029 0.000 1.427 102 W HN 0.679 nan 8.180 nan 0.000 0.547 103 Y N 3.550 124.007 120.300 0.261 0.000 2.441 103 Y HA 0.367 4.913 4.550 -0.007 0.000 0.334 103 Y C -0.366 175.756 175.900 0.369 0.000 1.061 103 Y CA -0.793 57.408 58.100 0.169 0.000 1.032 103 Y CB 1.068 39.550 38.460 0.036 0.000 1.266 103 Y HN 0.573 nan 8.280 nan 0.000 0.441 104 N N 1.341 120.049 118.700 0.013 0.000 3.587 104 N HA 0.267 5.002 4.740 -0.007 0.000 0.339 104 N C 0.811 175.985 175.510 -0.561 0.000 1.636 104 N CA -0.166 52.911 53.050 0.045 0.000 0.788 104 N CB 0.099 38.528 38.487 -0.097 0.000 2.205 104 N HN 0.673 nan 8.380 nan 0.000 0.600 105 G N -0.561 107.557 108.800 -1.136 0.000 2.499 105 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.221 105 G HA3 -0.290 3.665 3.960 -0.007 0.000 0.221 105 G C 0.826 175.415 174.900 -0.518 0.000 1.109 105 G CA 1.201 45.660 45.100 -1.069 0.000 0.749 105 G HN 0.698 nan 8.290 nan 0.000 0.568 106 N N -0.180 118.257 118.700 -0.438 0.000 2.235 106 N HA 0.350 5.086 4.740 -0.007 0.000 0.209 106 N C 1.041 176.336 175.510 -0.359 0.000 1.122 106 N CA 1.022 53.885 53.050 -0.311 0.000 0.845 106 N CB 0.262 38.602 38.487 -0.245 0.000 1.004 106 N HN 0.488 nan 8.380 nan 0.000 0.499 107 G N 0.017 108.450 108.800 -0.612 0.000 2.632 107 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.224 107 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.224 107 G C -2.577 171.817 174.900 -0.844 0.000 1.341 107 G CA -0.792 43.786 45.100 -0.870 0.000 0.880 107 G HN 0.206 nan 8.290 nan 0.000 0.566 108 P HA 0.444 nan 4.420 nan 0.000 0.270 108 P C -0.152 176.687 177.300 -0.768 0.000 1.227 108 P CA 0.781 63.431 63.100 -0.749 0.000 0.788 108 P CB 1.175 32.075 31.700 -1.333 0.000 0.926 109 S N -0.769 114.526 115.700 -0.676 0.000 2.560 109 S HA 0.275 4.741 4.470 -0.007 0.000 0.283 109 S C 0.777 175.517 174.600 0.234 0.000 1.141 109 S CA -0.111 58.002 58.200 -0.146 0.000 0.902 109 S CB 0.289 63.468 63.200 -0.035 0.000 1.104 109 S HN 0.410 nan 8.310 nan 0.000 0.454 110 S N 2.116 118.093 115.700 0.462 0.000 2.436 110 S HA 0.112 4.578 4.470 -0.007 0.000 0.228 110 S C 0.963 175.762 174.600 0.332 0.000 1.014 110 S CA 1.022 59.503 58.200 0.469 0.000 0.950 110 S CB -0.608 62.822 63.200 0.383 0.000 0.784 110 S HN 1.105 nan 8.310 nan 0.000 0.504 111 T N -0.270 114.413 114.554 0.214 0.000 2.945 111 T HA 0.504 4.849 4.350 -0.007 0.000 0.286 111 T C -0.617 174.024 174.700 -0.097 0.000 1.025 111 T CA -0.919 61.237 62.100 0.094 0.000 1.039 111 T CB 1.629 70.509 68.868 0.020 0.000 1.068 111 T HN 0.330 nan 8.240 nan 0.000 0.497 112 E N 1.882 121.828 120.200 -0.424 0.000 2.324 112 E HA 0.292 4.638 4.350 -0.007 0.000 0.271 112 E C -2.255 174.003 176.600 -0.570 0.000 1.028 112 E CA -1.540 54.232 56.400 -1.048 0.000 0.890 112 E CB 0.133 29.014 29.700 -1.365 0.000 1.004 112 E HN 0.404 nan 8.360 nan 0.000 0.431 113 P HA 0.141 nan 4.420 nan 0.000 0.276 113 P C -0.691 176.426 177.300 -0.305 0.000 1.244 113 P CA -0.242 62.680 63.100 -0.296 0.000 0.801 113 P CB 0.613 32.183 31.700 -0.218 0.000 1.006 114 N N -0.255 118.301 118.700 -0.241 0.000 2.159 114 N HA 0.391 5.127 4.740 -0.007 0.000 0.217 114 N C -0.106 175.263 175.510 -0.236 0.000 1.223 114 N CA -0.507 52.408 53.050 -0.224 0.000 0.896 114 N CB 0.628 38.994 38.487 -0.201 0.000 1.064 114 N HN 0.331 nan 8.380 nan 0.000 0.518 115 A N 0.354 123.033 122.820 -0.235 0.000 2.564 115 A HA 0.540 4.855 4.320 -0.007 0.000 0.288 115 A C -0.959 176.467 177.584 -0.263 0.000 1.164 115 A CA -0.286 51.598 52.037 -0.256 0.000 0.712 115 A CB 0.942 19.807 19.000 -0.225 0.000 1.303 115 A HN 0.110 nan 8.150 nan 0.000 0.418 116 D N 0.134 120.363 120.400 -0.285 0.000 3.041 116 D HA -0.110 4.525 4.640 -0.007 0.000 0.220 116 D C -0.371 175.675 176.300 -0.424 0.000 1.157 116 D CA 1.624 55.436 54.000 -0.314 0.000 0.876 116 D CB -1.076 39.557 40.800 -0.278 0.000 1.107 116 D HN 0.577 nan 8.370 nan 0.000 0.422 117 D N -0.898 119.248 120.400 -0.424 0.000 2.363 117 D HA 0.213 4.849 4.640 -0.007 0.000 0.240 117 D C 0.934 176.856 176.300 -0.629 0.000 1.236 117 D CA 0.117 53.867 54.000 -0.416 0.000 0.927 117 D CB 0.220 40.884 40.800 -0.226 0.000 1.150 117 D HN -0.019 nan 8.370 nan 0.000 0.458 118 F N 0.012 119.624 119.950 -0.563 0.000 2.382 118 F HA 0.218 4.740 4.527 -0.007 0.000 0.331 118 F C 0.442 175.878 175.800 -0.606 0.000 1.121 118 F CA -0.218 57.407 58.000 -0.625 0.000 1.183 118 F CB 0.458 38.844 39.000 -1.024 0.000 1.207 118 F HN 0.153 nan 8.300 nan 0.000 0.555 119 Y N 1.766 122.095 120.300 0.048 0.000 2.419 119 Y HA 0.618 5.164 4.550 -0.007 0.000 0.328 119 Y C 0.012 175.972 175.900 0.100 0.000 1.162 119 Y CA -0.813 57.326 58.100 0.066 0.000 1.174 119 Y CB 1.226 39.753 38.460 0.112 0.000 1.228 119 Y HN 0.243 nan 8.280 nan 0.000 0.473 120 I N 4.446 125.135 120.570 0.199 0.000 2.595 120 I HA 0.212 4.378 4.170 -0.007 0.000 0.276 120 I C -1.358 174.809 176.117 0.082 0.000 1.109 120 I CA -0.271 61.120 61.300 0.152 0.000 1.084 120 I CB 0.793 38.860 38.000 0.111 0.000 1.206 120 I HN 0.427 nan 8.210 nan 0.000 0.486 121 I N 6.493 127.147 120.570 0.140 0.000 2.313 121 I HA 0.330 4.496 4.170 -0.007 0.000 0.286 121 I C -2.320 173.876 176.117 0.133 0.000 1.091 121 I CA -2.121 59.254 61.300 0.125 0.000 1.216 121 I CB 0.058 38.185 38.000 0.211 0.000 1.434 121 I HN 0.086 nan 8.210 nan 0.000 0.487 122 P HA 0.084 nan 4.420 nan 0.000 0.265 122 P C 0.208 177.562 177.300 0.090 0.000 1.193 122 P CA 0.454 63.590 63.100 0.061 0.000 0.765 122 P CB 0.242 31.957 31.700 0.024 0.000 0.823 123 N N -0.722 118.028 118.700 0.083 0.000 2.778 123 N HA -0.259 4.477 4.740 -0.007 0.000 0.249 123 N C -0.429 175.182 175.510 0.168 0.000 1.069 123 N CA 0.402 53.507 53.050 0.092 0.000 0.831 123 N CB -2.147 36.383 38.487 0.072 0.000 1.142 123 N HN 0.421 nan 8.380 nan 0.000 0.573 124 F N 1.395 121.346 119.950 0.001 0.000 2.411 124 F HA 0.486 5.009 4.527 -0.007 0.000 0.350 124 F C 0.312 176.108 175.800 -0.008 0.000 1.114 124 F CA -0.810 57.190 58.000 -0.000 0.000 1.135 124 F CB 0.736 39.733 39.000 -0.005 0.000 1.120 124 F HN -0.141 nan 8.300 nan 0.000 0.495 125 K N 4.324 124.549 120.400 -0.291 0.000 2.482 125 K HA 0.322 4.638 4.320 -0.007 0.000 0.251 125 K C -1.218 175.090 176.600 -0.486 0.000 0.936 125 K CA -0.591 55.440 56.287 -0.427 0.000 0.791 125 K CB 1.759 34.166 32.500 -0.156 0.000 1.213 125 K HN 0.615 nan 8.250 nan 0.000 0.428 126 T N 2.029 116.255 114.554 -0.547 0.000 2.794 126 T HA 0.565 4.910 4.350 -0.007 0.000 0.280 126 T C -2.395 172.092 174.700 -0.356 0.000 0.987 126 T CA -2.193 59.661 62.100 -0.410 0.000 0.993 126 T CB 1.165 69.782 68.868 -0.417 0.000 0.939 126 T HN 0.450 nan 8.240 nan 0.000 0.449 127 P HA 0.070 nan 4.420 nan 0.000 0.262 127 P C 0.108 177.069 177.300 -0.566 0.000 1.182 127 P CA 0.059 62.877 63.100 -0.470 0.000 0.761 127 P CB 0.688 31.979 31.700 -0.682 0.000 0.795 128 D N 2.936 123.130 120.400 -0.343 0.000 2.178 128 D HA -0.115 4.521 4.640 -0.007 0.000 0.202 128 D C 1.983 178.144 176.300 -0.231 0.000 0.974 128 D CA 1.115 54.967 54.000 -0.246 0.000 0.841 128 D CB -0.289 40.446 40.800 -0.108 0.000 0.953 128 D HN 0.623 nan 8.370 nan 0.000 0.478 129 W N 1.240 122.407 121.300 -0.221 0.000 2.363 129 W HA -0.074 4.583 4.660 -0.005 0.000 0.296 129 W C 1.733 178.080 176.519 -0.287 0.000 1.212 129 W CA 0.084 57.249 57.345 -0.299 0.000 1.260 129 W CB -1.227 27.828 29.460 -0.676 0.000 1.131 129 W HN -0.045 nan 8.180 nan 0.000 0.530 130 L N 1.539 122.183 121.223 -0.965 0.000 2.093 130 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 130 L C 2.908 179.549 176.870 -0.381 0.000 1.085 130 L CA 1.866 56.224 54.840 -0.803 0.000 0.755 130 L CB -0.480 40.888 42.059 -1.152 0.000 0.904 130 L HN -0.025 nan 8.230 nan 0.000 0.435 131 K N -0.299 119.881 120.400 -0.366 0.000 2.097 131 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 131 K C 1.429 177.941 176.600 -0.147 0.000 1.049 131 K CA 1.424 57.566 56.287 -0.242 0.000 0.933 131 K CB 0.129 32.489 32.500 -0.233 0.000 0.717 131 K HN 0.380 nan 8.250 nan 0.000 0.442 132 N N -0.160 118.483 118.700 -0.095 0.000 2.236 132 N HA 0.042 4.778 4.740 -0.007 0.000 0.196 132 N C 0.344 175.867 175.510 0.023 0.000 1.114 132 N CA 0.191 53.225 53.050 -0.026 0.000 0.859 132 N CB 1.123 39.612 38.487 0.002 0.000 0.982 132 N HN 0.146 nan 8.380 nan 0.000 0.493 133 G N 0.178 109.003 108.800 0.042 0.000 2.537 133 G HA2 0.501 4.457 3.960 -0.007 0.000 0.297 133 G HA3 0.501 4.457 3.960 -0.007 0.000 0.297 133 G C -0.633 174.304 174.900 0.063 0.000 1.310 133 G CA -0.199 44.964 45.100 0.105 0.000 1.027 133 G HN -0.075 nan 8.290 nan 0.000 0.505 134 V N 0.670 120.638 119.914 0.091 0.000 2.531 134 V HA 0.468 4.584 4.120 -0.007 0.000 0.301 134 V C -0.060 176.100 176.094 0.111 0.000 1.034 134 V CA -0.512 61.830 62.300 0.070 0.000 0.865 134 V CB 1.572 33.432 31.823 0.062 0.000 0.995 134 V HN 0.773 nan 8.190 nan 0.000 0.424 135 M N 4.503 124.165 119.600 0.103 0.000 2.478 135 M HA 0.588 5.064 4.480 -0.007 0.000 0.327 135 M C -1.903 174.509 176.300 0.187 0.000 1.187 135 M CA -0.693 54.695 55.300 0.146 0.000 1.022 135 M CB 1.857 34.526 32.600 0.115 0.000 1.629 135 M HN 0.751 nan 8.290 nan 0.000 0.461 136 Y N 2.791 123.124 120.300 0.054 0.000 2.329 136 Y HA 0.307 4.854 4.550 -0.006 0.000 0.328 136 Y C -0.955 174.946 175.900 0.002 0.000 0.992 136 Y CA -0.548 57.565 58.100 0.022 0.000 1.151 136 Y CB 1.370 39.805 38.460 -0.041 0.000 1.150 136 Y HN 0.645 nan 8.280 nan 0.000 0.450 137 Q N 6.145 125.828 119.800 -0.194 0.000 2.243 137 Q HA 0.631 4.967 4.340 -0.007 0.000 0.252 137 Q C -1.572 174.235 176.000 -0.323 0.000 0.909 137 Q CA -0.509 55.191 55.803 -0.172 0.000 0.922 137 Q CB 1.065 29.808 28.738 0.008 0.000 1.215 137 Q HN 0.820 nan 8.270 nan 0.000 0.427 138 I N 3.552 123.861 120.570 -0.436 0.000 2.533 138 I HA 0.258 4.424 4.170 -0.007 0.000 0.290 138 I C -1.161 174.629 176.117 -0.545 0.000 1.056 138 I CA -0.816 60.138 61.300 -0.576 0.000 1.057 138 I CB 1.704 39.328 38.000 -0.627 0.000 1.240 138 I HN 0.657 nan 8.210 nan 0.000 0.423 139 F N 9.269 128.763 119.950 -0.761 0.000 2.329 139 F HA 0.418 4.941 4.527 -0.007 0.000 0.362 139 F C -1.761 173.769 175.800 -0.449 0.000 1.113 139 F CA -2.165 55.538 58.000 -0.495 0.000 1.212 139 F CB 0.404 39.218 39.000 -0.310 0.000 1.509 139 F HN 0.303 nan 8.300 nan 0.000 0.546 140 P HA -0.379 nan 4.420 nan 0.000 0.224 140 P C 1.270 178.422 177.300 -0.246 0.000 1.031 140 P CA 2.420 65.171 63.100 -0.581 0.000 1.031 140 P CB 0.158 31.097 31.700 -1.269 0.000 0.742 141 D N -2.235 118.147 120.400 -0.030 0.000 2.271 141 D HA -0.177 4.459 4.640 -0.007 0.000 0.207 141 D C 1.339 177.844 176.300 0.342 0.000 0.983 141 D CA 0.972 55.172 54.000 0.333 0.000 0.878 141 D CB -0.086 41.018 40.800 0.508 0.000 0.920 141 D HN 0.037 nan 8.370 nan 0.000 0.479 142 R N -0.894 119.761 120.500 0.258 0.000 2.393 142 R HA 0.128 4.464 4.340 -0.007 0.000 0.244 142 R C 1.119 177.674 176.300 0.424 0.000 0.920 142 R CA -0.170 56.002 56.100 0.120 0.000 1.076 142 R CB -0.573 29.720 30.300 -0.012 0.000 1.119 142 R HN 0.333 nan 8.270 nan 0.000 0.524 143 F N -0.323 119.814 119.950 0.313 0.000 2.222 143 F HA 0.146 4.668 4.527 -0.008 0.000 0.285 143 F C -0.016 176.294 175.800 0.850 0.000 1.068 143 F CA 0.318 58.571 58.000 0.422 0.000 1.265 143 F CB 0.654 39.703 39.000 0.082 0.000 1.087 143 F HN -0.078 nan 8.300 nan 0.000 0.511 144 Y N 0.882 121.392 120.300 0.348 0.000 2.314 144 Y HA 0.200 4.745 4.550 -0.007 0.000 0.317 144 Y C -1.119 174.711 175.900 -0.116 0.000 1.234 144 Y CA -1.384 56.658 58.100 -0.097 0.000 1.111 144 Y CB 0.323 38.538 38.460 -0.408 0.000 1.283 144 Y HN -0.108 nan 8.280 nan 0.000 0.418 145 N N 3.747 121.926 118.700 -0.870 0.000 2.421 145 N HA 0.136 4.872 4.740 -0.007 0.000 0.260 145 N C 0.574 175.487 175.510 -0.995 0.000 1.173 145 N CA 0.961 53.640 53.050 -0.619 0.000 0.960 145 N CB 1.335 39.581 38.487 -0.402 0.000 1.273 145 N HN 1.009 nan 8.380 nan 0.000 0.497 146 G N 1.441 109.869 108.800 -0.620 0.000 3.042 146 G HA2 -0.041 3.915 3.960 -0.007 0.000 0.212 146 G HA3 -0.041 3.915 3.960 -0.007 0.000 0.212 146 G C -0.007 174.757 174.900 -0.226 0.000 1.166 146 G CA -0.031 44.806 45.100 -0.438 0.000 0.767 146 G HN 0.561 nan 8.290 nan 0.000 0.546 147 D N -0.165 120.125 120.400 -0.183 0.000 2.470 147 D HA 0.128 4.763 4.640 -0.007 0.000 0.233 147 D C 1.084 177.336 176.300 -0.080 0.000 1.372 147 D CA -0.225 53.715 54.000 -0.100 0.000 0.994 147 D CB 1.199 41.971 40.800 -0.046 0.000 1.377 147 D HN 0.012 nan 8.370 nan 0.000 0.586 148 S N 1.131 116.781 115.700 -0.083 0.000 2.603 148 S HA -0.080 4.386 4.470 -0.007 0.000 0.220 148 S C 1.631 176.214 174.600 -0.029 0.000 0.967 148 S CA 0.766 58.934 58.200 -0.054 0.000 0.920 148 S CB -0.088 63.075 63.200 -0.061 0.000 0.773 148 S HN 0.336 nan 8.310 nan 0.000 0.529 149 S N 2.851 118.535 115.700 -0.027 0.000 2.436 149 S HA -0.077 4.389 4.470 -0.007 0.000 0.228 149 S C 1.396 175.990 174.600 -0.011 0.000 1.014 149 S CA 0.673 58.862 58.200 -0.018 0.000 0.950 149 S CB -0.798 62.391 63.200 -0.018 0.000 0.784 149 S HN 0.759 nan 8.310 nan 0.000 0.504 150 N N 1.028 119.727 118.700 -0.002 0.000 2.268 150 N HA 0.142 4.878 4.740 -0.007 0.000 0.204 150 N C -1.113 174.400 175.510 0.005 0.000 1.124 150 N CA -0.258 52.795 53.050 0.005 0.000 0.838 150 N CB -0.509 37.993 38.487 0.026 0.000 0.994 150 N HN 0.132 nan 8.380 nan 0.000 0.489 151 D N 0.419 120.822 120.400 0.005 0.000 2.443 151 D HA 0.047 4.682 4.640 -0.007 0.000 0.239 151 D C -0.126 176.141 176.300 -0.055 0.000 1.136 151 D CA -0.112 53.893 54.000 0.009 0.000 0.879 151 D CB 1.416 42.229 40.800 0.022 0.000 1.195 151 D HN -0.113 nan 8.370 nan 0.000 0.443 152 V N 3.782 123.621 119.914 -0.125 0.000 2.530 152 V HA 0.089 4.204 4.120 -0.007 0.000 0.282 152 V C 0.548 176.535 176.094 -0.178 0.000 1.048 152 V CA -0.322 61.810 62.300 -0.279 0.000 0.997 152 V CB 1.049 32.413 31.823 -0.765 0.000 0.987 152 V HN 0.365 nan 8.190 nan 0.000 0.477 153 Q N 1.691 121.392 119.800 -0.164 0.000 2.240 153 Q HA 0.429 4.765 4.340 -0.007 0.000 0.260 153 Q C -0.095 175.825 176.000 -0.133 0.000 1.018 153 Q CA -0.630 55.107 55.803 -0.111 0.000 0.898 153 Q CB 1.452 30.147 28.738 -0.071 0.000 1.301 153 Q HN 0.683 nan 8.270 nan 0.000 0.469 154 T N 0.879 115.373 114.554 -0.101 0.000 2.867 154 T HA 0.289 4.635 4.350 -0.007 0.000 0.297 154 T C 1.094 175.780 174.700 -0.024 0.000 0.989 154 T CA 1.189 63.239 62.100 -0.083 0.000 1.159 154 T CB -0.022 68.792 68.868 -0.091 0.000 0.928 154 T HN 0.815 nan 8.240 nan 0.000 0.538 155 G N 3.162 111.965 108.800 0.006 0.000 2.234 155 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.260 155 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.260 155 G C 1.518 176.393 174.900 -0.041 0.000 0.987 155 G CA 0.632 45.740 45.100 0.013 0.000 0.625 155 G HN 0.683 nan 8.290 nan 0.000 0.532 156 S N -0.533 115.103 115.700 -0.105 0.000 2.414 156 S HA -0.062 4.404 4.470 -0.007 0.000 0.241 156 S C 0.801 175.419 174.600 0.029 0.000 1.079 156 S CA 2.581 60.732 58.200 -0.082 0.000 1.087 156 S CB -0.302 62.794 63.200 -0.175 0.000 0.927 156 S HN 1.827 nan 8.310 nan 0.000 0.456 157 Y N -2.013 118.270 120.300 -0.028 0.000 2.741 157 Y HA 0.579 5.125 4.550 -0.007 0.000 0.339 157 Y C -0.743 175.168 175.900 0.019 0.000 1.226 157 Y CA -1.182 56.906 58.100 -0.020 0.000 1.072 157 Y CB 0.659 39.089 38.460 -0.049 0.000 1.331 157 Y HN -0.043 nan 8.280 nan 0.000 0.453 158 T N -0.825 113.914 114.554 0.308 0.000 2.908 158 T HA 0.630 4.976 4.350 -0.007 0.000 0.290 158 T C -1.894 172.973 174.700 0.278 0.000 1.034 158 T CA -0.659 61.566 62.100 0.207 0.000 1.010 158 T CB 2.070 70.982 68.868 0.074 0.000 1.068 158 T HN 0.989 nan 8.240 nan 0.000 0.481 159 Y N 2.270 122.618 120.300 0.079 0.000 2.329 159 Y HA 0.426 4.972 4.550 -0.007 0.000 0.328 159 Y C 0.564 176.394 175.900 -0.117 0.000 0.992 159 Y CA -0.541 57.549 58.100 -0.017 0.000 1.151 159 Y CB 0.967 39.483 38.460 0.093 0.000 1.150 159 Y HN 1.116 nan 8.280 nan 0.000 0.450 160 N N 4.691 122.775 118.700 -1.027 0.000 2.725 160 N HA -0.228 4.507 4.740 -0.007 0.000 0.251 160 N C 0.790 176.096 175.510 -0.340 0.000 1.031 160 N CA 0.812 53.352 53.050 -0.850 0.000 0.720 160 N CB -0.958 36.997 38.487 -0.886 0.000 0.930 160 N HN 1.456 nan 8.380 nan 0.000 0.543 161 G N -1.292 107.366 108.800 -0.236 0.000 2.162 161 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.260 161 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.260 161 G C 0.068 174.933 174.900 -0.058 0.000 0.976 161 G CA 0.828 45.864 45.100 -0.107 0.000 0.655 161 G HN 0.514 nan 8.290 nan 0.000 0.533 162 T N 3.206 117.743 114.554 -0.027 0.000 2.792 162 T HA 0.609 4.955 4.350 -0.007 0.000 0.280 162 T C -2.372 172.372 174.700 0.074 0.000 0.990 162 T CA -0.900 61.214 62.100 0.024 0.000 0.960 162 T CB 3.097 72.014 68.868 0.082 0.000 0.939 162 T HN 0.155 nan 8.240 nan 0.000 0.439 163 P HA 0.210 nan 4.420 nan 0.000 0.277 163 P C -0.056 177.375 177.300 0.218 0.000 1.240 163 P CA -0.425 62.733 63.100 0.097 0.000 0.798 163 P CB 0.465 32.208 31.700 0.072 0.000 0.979 164 T N -1.119 113.463 114.554 0.046 0.000 2.913 164 T HA 0.280 4.626 4.350 -0.007 0.000 0.297 164 T C -0.145 174.559 174.700 0.008 0.000 1.029 164 T CA -0.556 61.550 62.100 0.010 0.000 1.104 164 T CB 0.871 69.531 68.868 -0.348 0.000 0.964 164 T HN 0.536 nan 8.240 nan 0.000 0.532 165 E N 1.365 121.508 120.200 -0.095 0.000 2.199 165 E HA 0.357 4.703 4.350 -0.007 0.000 0.269 165 E C -0.869 175.605 176.600 -0.209 0.000 0.899 165 E CA -1.044 55.099 56.400 -0.429 0.000 0.772 165 E CB 1.153 30.291 29.700 -0.938 0.000 1.155 165 E HN 0.577 nan 8.360 nan 0.000 0.408 166 K N 4.074 124.338 120.400 -0.226 0.000 2.185 166 K HA 0.289 4.605 4.320 -0.007 0.000 0.269 166 K C -0.989 175.444 176.600 -0.279 0.000 0.987 166 K CA -0.578 55.606 56.287 -0.171 0.000 0.865 166 K CB 1.107 33.544 32.500 -0.106 0.000 1.090 166 K HN 0.433 nan 8.250 nan 0.000 0.450 167 K N 1.479 121.606 120.400 -0.455 0.000 2.166 167 K HA 0.426 4.742 4.320 -0.007 0.000 0.245 167 K C -0.480 175.895 176.600 -0.374 0.000 0.967 167 K CA -0.754 55.181 56.287 -0.588 0.000 0.863 167 K CB 1.816 33.544 32.500 -1.286 0.000 1.107 167 K HN 0.724 nan 8.250 nan 0.000 0.436 168 A N 1.806 124.521 122.820 -0.175 0.000 2.388 168 A HA 0.113 4.429 4.320 -0.007 0.000 0.257 168 A C -0.334 177.357 177.584 0.179 0.000 1.095 168 A CA -0.553 51.505 52.037 0.035 0.000 0.791 168 A CB 0.160 19.193 19.000 0.056 0.000 1.029 168 A HN 0.712 nan 8.150 nan 0.000 0.489 169 W N 2.106 123.508 121.300 0.170 0.000 2.347 169 W HA 0.311 4.967 4.660 -0.006 0.000 0.333 169 W C 0.982 177.671 176.519 0.284 0.000 1.383 169 W CA 2.063 59.608 57.345 0.332 0.000 1.283 169 W CB 0.394 30.002 29.460 0.245 0.000 1.253 169 W HN 1.412 nan 8.180 nan 0.000 0.563 170 G N 2.867 111.688 108.800 0.036 0.000 2.234 170 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.235 170 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.235 170 G C 0.338 175.311 174.900 0.121 0.000 0.997 170 G CA 0.226 45.365 45.100 0.065 0.000 0.623 170 G HN 0.917 nan 8.290 nan 0.000 0.514 171 S N 0.668 116.501 115.700 0.221 0.000 2.608 171 S HA 0.601 5.067 4.470 -0.007 0.000 0.261 171 S C 0.945 175.683 174.600 0.230 0.000 1.314 171 S CA 0.644 58.946 58.200 0.170 0.000 0.992 171 S CB 1.293 64.545 63.200 0.087 0.000 0.935 171 S HN 2.050 nan 8.310 nan 0.000 0.564 172 S N -0.006 115.796 115.700 0.171 0.000 2.563 172 S HA 0.052 4.518 4.470 -0.007 0.000 0.284 172 S C 1.195 175.950 174.600 0.258 0.000 1.331 172 S CA -0.369 57.954 58.200 0.204 0.000 1.047 172 S CB 0.356 63.695 63.200 0.231 0.000 0.859 172 S HN 1.671 nan 8.310 nan 0.000 0.514 173 V N -0.187 119.817 119.914 0.151 0.000 3.306 173 V HA 0.262 4.378 4.120 -0.007 0.000 0.264 173 V C 0.259 176.318 176.094 -0.059 0.000 1.149 173 V CA -0.150 62.202 62.300 0.087 0.000 1.143 173 V CB -1.638 30.076 31.823 -0.181 0.000 0.767 173 V HN 0.766 nan 8.190 nan 0.000 0.476 174 Y N 2.043 122.388 120.300 0.075 0.000 2.442 174 Y HA 0.571 5.117 4.550 -0.007 0.000 0.330 174 Y C 1.182 177.109 175.900 0.046 0.000 1.129 174 Y CA 0.125 58.259 58.100 0.057 0.000 1.365 174 Y CB 0.245 38.734 38.460 0.048 0.000 1.233 174 Y HN 0.311 nan 8.280 nan 0.000 0.529 175 A N 3.565 126.496 122.820 0.184 0.000 2.483 175 A HA 0.104 4.420 4.320 -0.007 0.000 0.238 175 A C -0.032 177.658 177.584 0.177 0.000 1.070 175 A CA -0.628 51.496 52.037 0.146 0.000 0.770 175 A CB 0.037 19.147 19.000 0.183 0.000 1.008 175 A HN 0.716 nan 8.150 nan 0.000 0.497 176 D N 1.310 121.813 120.400 0.172 0.000 2.383 176 D HA 0.408 5.044 4.640 -0.007 0.000 0.248 176 D C -2.436 174.018 176.300 0.258 0.000 1.170 176 D CA -1.271 52.842 54.000 0.188 0.000 0.977 176 D CB -0.057 40.836 40.800 0.155 0.000 1.120 176 D HN 0.225 nan 8.370 nan 0.000 0.481 177 P HA 0.117 nan 4.420 nan 0.000 0.260 177 P C 0.673 178.010 177.300 0.061 0.000 1.185 177 P CA 0.879 64.042 63.100 0.104 0.000 0.763 177 P CB 0.366 32.105 31.700 0.065 0.000 0.776 178 G N 1.391 110.179 108.800 -0.021 0.000 2.253 178 G HA2 -0.197 3.758 3.960 -0.007 0.000 0.209 178 G HA3 -0.197 3.758 3.960 -0.007 0.000 0.209 178 G C -0.276 174.393 174.900 -0.385 0.000 0.997 178 G CA -0.508 44.450 45.100 -0.238 0.000 0.640 178 G HN 0.443 nan 8.290 nan 0.000 0.496 179 Y N 0.342 120.667 120.300 0.041 0.000 2.650 179 Y HA 0.712 5.258 4.550 -0.007 0.000 0.331 179 Y C 0.141 176.082 175.900 0.068 0.000 1.082 179 Y CA -0.744 57.386 58.100 0.049 0.000 1.171 179 Y CB 1.229 39.713 38.460 0.039 0.000 1.326 179 Y HN 0.099 nan 8.280 nan 0.000 0.513 180 D N -0.871 119.687 120.400 0.264 0.000 2.252 180 D HA 0.295 4.930 4.640 -0.007 0.000 0.245 180 D C 0.255 176.649 176.300 0.158 0.000 1.009 180 D CA -0.417 53.698 54.000 0.193 0.000 0.870 180 D CB 1.020 41.936 40.800 0.194 0.000 1.251 180 D HN 0.391 nan 8.370 nan 0.000 0.460 181 N N 0.558 119.338 118.700 0.135 0.000 2.309 181 N HA -0.095 4.641 4.740 -0.007 0.000 0.182 181 N C 1.017 176.558 175.510 0.051 0.000 1.018 181 N CA 0.566 53.665 53.050 0.081 0.000 0.876 181 N CB 0.092 38.626 38.487 0.077 0.000 0.972 181 N HN 0.245 nan 8.380 nan 0.000 0.434 182 S N 0.328 116.085 115.700 0.095 0.000 2.522 182 S HA 0.175 4.641 4.470 -0.007 0.000 0.227 182 S C 1.268 175.844 174.600 -0.041 0.000 0.986 182 S CA 0.245 58.486 58.200 0.070 0.000 0.929 182 S CB 0.243 63.532 63.200 0.150 0.000 0.769 182 S HN 0.262 nan 8.310 nan 0.000 0.529 183 L N 1.663 122.902 121.223 0.026 0.000 3.154 183 L HA 0.369 4.705 4.340 -0.007 0.000 0.266 183 L C -0.848 176.038 176.870 0.027 0.000 1.300 183 L CA -0.203 54.701 54.840 0.106 0.000 1.028 183 L CB 0.567 42.767 42.059 0.235 0.000 1.412 183 L HN 0.003 nan 8.230 nan 0.000 0.564 184 V N 0.329 120.094 119.914 -0.248 0.000 2.398 184 V HA 0.453 4.569 4.120 -0.007 0.000 0.286 184 V C -0.485 175.355 176.094 -0.423 0.000 1.026 184 V CA -0.251 61.931 62.300 -0.195 0.000 0.868 184 V CB 1.643 33.406 31.823 -0.100 0.000 0.982 184 V HN 0.053 nan 8.190 nan 0.000 0.443 185 F N 3.620 123.541 119.950 -0.049 0.000 2.540 185 F HA 0.581 5.103 4.527 -0.007 0.000 0.317 185 F C 0.251 176.033 175.800 -0.029 0.000 1.104 185 F CA -0.612 57.425 58.000 0.063 0.000 0.913 185 F CB 1.862 40.886 39.000 0.040 0.000 1.170 185 F HN 0.335 nan 8.300 nan 0.000 0.450 186 F N 0.533 120.617 119.950 0.224 0.000 2.694 186 F HA 0.331 4.854 4.527 -0.007 0.000 0.292 186 F C 1.753 177.789 175.800 0.392 0.000 1.121 186 F CA 0.574 58.687 58.000 0.188 0.000 1.352 186 F CB 0.526 39.466 39.000 -0.100 0.000 1.107 186 F HN 0.694 nan 8.300 nan 0.000 0.597 187 G N -0.138 108.999 108.800 0.562 0.000 2.201 187 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.212 187 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.212 187 G C 0.795 175.935 174.900 0.400 0.000 0.994 187 G CA -0.387 44.971 45.100 0.429 0.000 0.644 187 G HN 0.649 nan 8.290 nan 0.000 0.508 188 G N 0.706 109.823 108.800 0.528 0.000 2.391 188 G HA2 0.505 4.461 3.960 -0.007 0.000 0.234 188 G HA3 0.505 4.461 3.960 -0.007 0.000 0.234 188 G C 0.079 175.072 174.900 0.156 0.000 1.284 188 G CA 1.261 46.577 45.100 0.359 0.000 0.873 188 G HN 1.190 nan 8.290 nan 0.000 0.549 189 D N -0.099 120.319 120.400 0.030 0.000 2.759 189 D HA 0.197 4.832 4.640 -0.007 0.000 0.321 189 D C 1.146 177.398 176.300 -0.081 0.000 1.267 189 D CA -0.899 53.080 54.000 -0.035 0.000 0.933 189 D CB 0.273 41.141 40.800 0.112 0.000 1.431 189 D HN 0.179 nan 8.370 nan 0.000 0.504 190 L N -0.240 120.957 121.223 -0.044 0.000 2.109 190 L HA 0.048 4.383 4.340 -0.007 0.000 0.207 190 L C 2.440 179.312 176.870 0.003 0.000 1.086 190 L CA 1.491 56.307 54.840 -0.039 0.000 0.760 190 L CB -0.650 41.405 42.059 -0.006 0.000 0.910 190 L HN 0.633 nan 8.230 nan 0.000 0.437 191 A N 0.585 123.414 122.820 0.013 0.000 1.933 191 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 191 A C 2.400 180.007 177.584 0.039 0.000 1.175 191 A CA 1.702 53.746 52.037 0.011 0.000 0.628 191 A CB -1.147 17.849 19.000 -0.008 0.000 0.814 191 A HN 0.435 nan 8.150 nan 0.000 0.444 192 G N 0.282 109.109 108.800 0.045 0.000 2.421 192 G HA2 -0.176 3.779 3.960 -0.007 0.000 0.216 192 G HA3 -0.176 3.779 3.960 -0.007 0.000 0.216 192 G C 1.414 176.484 174.900 0.285 0.000 1.171 192 G CA 1.134 46.346 45.100 0.188 0.000 0.775 192 G HN 0.380 nan 8.290 nan 0.000 0.543 193 I N 1.538 122.242 120.570 0.223 0.000 2.208 193 I HA -0.147 4.019 4.170 -0.007 0.000 0.245 193 I C 2.300 178.488 176.117 0.119 0.000 1.097 193 I CA 1.756 63.188 61.300 0.221 0.000 1.363 193 I CB -1.046 36.978 38.000 0.039 0.000 1.051 193 I HN 0.172 nan 8.210 nan 0.000 0.413 194 D N 0.731 121.164 120.400 0.056 0.000 2.117 194 D HA -0.204 4.432 4.640 -0.007 0.000 0.197 194 D C 2.251 178.560 176.300 0.014 0.000 0.987 194 D CA 1.283 55.293 54.000 0.017 0.000 0.829 194 D CB 0.062 40.862 40.800 0.000 0.000 0.961 194 D HN 0.363 nan 8.370 nan 0.000 0.460 195 Q N -0.803 119.011 119.800 0.024 0.000 2.224 195 Q HA -0.036 4.300 4.340 -0.007 0.000 0.203 195 Q C 1.087 177.027 176.000 -0.099 0.000 0.970 195 Q CA 0.750 56.537 55.803 -0.027 0.000 0.865 195 Q CB 0.249 28.993 28.738 0.009 0.000 0.922 195 Q HN 0.059 nan 8.270 nan 0.000 0.445 196 K N 0.189 120.552 120.400 -0.061 0.000 2.397 196 K HA 0.076 4.392 4.320 -0.007 0.000 0.202 196 K C 1.133 177.808 176.600 0.125 0.000 1.022 196 K CA -0.053 56.206 56.287 -0.045 0.000 1.141 196 K CB 0.430 32.892 32.500 -0.063 0.000 0.857 196 K HN 0.103 nan 8.250 nan 0.000 0.514 197 L N 0.736 121.991 121.223 0.053 0.000 2.127 197 L HA -0.077 4.259 4.340 -0.007 0.000 0.211 197 L C 1.994 178.867 176.870 0.005 0.000 1.089 197 L CA 1.713 56.564 54.840 0.018 0.000 0.757 197 L CB -1.019 41.030 42.059 -0.016 0.000 0.899 197 L HN 0.273 nan 8.230 nan 0.000 0.434 198 G N -2.163 106.649 108.800 0.019 0.000 2.408 198 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.217 198 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.217 198 G C 1.609 176.538 174.900 0.050 0.000 1.150 198 G CA 0.768 45.878 45.100 0.016 0.000 0.776 198 G HN 0.456 nan 8.290 nan 0.000 0.542 199 Y N 1.427 121.729 120.300 0.003 0.000 2.181 199 Y HA -0.109 4.437 4.550 -0.008 0.000 0.288 199 Y C 2.484 178.370 175.900 -0.023 0.000 1.146 199 Y CA 0.863 58.993 58.100 0.050 0.000 1.164 199 Y CB -0.071 38.507 38.460 0.197 0.000 0.982 199 Y HN 0.101 nan 8.280 nan 0.000 0.515 200 I N 0.662 121.110 120.570 -0.202 0.000 2.094 200 I HA -0.288 3.878 4.170 -0.007 0.000 0.234 200 I C 2.087 178.031 176.117 -0.289 0.000 1.063 200 I CA 1.766 62.825 61.300 -0.401 0.000 1.328 200 I CB -1.335 36.490 38.000 -0.291 0.000 1.058 200 I HN 0.191 nan 8.210 nan 0.000 0.400 201 K N 0.422 120.724 120.400 -0.162 0.000 2.362 201 K HA -0.102 4.214 4.320 -0.007 0.000 0.200 201 K C 1.886 178.429 176.600 -0.094 0.000 1.046 201 K CA 0.948 57.169 56.287 -0.109 0.000 0.952 201 K CB 0.157 32.610 32.500 -0.079 0.000 0.753 201 K HN 0.375 nan 8.250 nan 0.000 0.466 202 K N -0.822 119.517 120.400 -0.102 0.000 2.363 202 K HA 0.104 4.420 4.320 -0.007 0.000 0.215 202 K C 2.027 178.577 176.600 -0.083 0.000 1.179 202 K CA 0.477 56.722 56.287 -0.070 0.000 0.856 202 K CB 0.126 32.604 32.500 -0.037 0.000 1.371 202 K HN -0.160 nan 8.250 nan 0.000 0.455 203 T N 2.273 116.768 114.554 -0.099 0.000 2.803 203 T HA -0.084 4.262 4.350 -0.007 0.000 0.269 203 T C 1.718 176.320 174.700 -0.163 0.000 1.052 203 T CA 1.222 63.271 62.100 -0.085 0.000 1.136 203 T CB -0.029 68.843 68.868 0.007 0.000 0.864 203 T HN 0.064 nan 8.240 nan 0.000 0.467 204 L N -1.260 119.789 121.223 -0.289 0.000 2.433 204 L HA 0.364 4.700 4.340 -0.007 0.000 0.200 204 L C 2.205 179.003 176.870 -0.121 0.000 1.059 204 L CA 0.696 55.402 54.840 -0.223 0.000 0.835 204 L CB -0.058 41.796 42.059 -0.342 0.000 1.076 204 L HN 0.464 nan 8.230 nan 0.000 0.481 205 G N 0.116 108.839 108.800 -0.128 0.000 2.184 205 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.206 205 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.206 205 G C 0.427 175.302 174.900 -0.042 0.000 0.995 205 G CA -0.100 44.960 45.100 -0.067 0.000 0.651 205 G HN 0.472 nan 8.290 nan 0.000 0.511 206 A N 0.516 123.303 122.820 -0.055 0.000 2.498 206 A HA 0.549 4.865 4.320 -0.007 0.000 0.239 206 A C 1.062 178.648 177.584 0.004 0.000 1.068 206 A CA 1.147 53.185 52.037 0.001 0.000 0.766 206 A CB -0.063 18.951 19.000 0.024 0.000 1.003 206 A HN 1.215 nan 8.150 nan 0.000 0.497 207 N N 0.642 119.379 118.700 0.063 0.000 2.171 207 N HA 0.272 5.008 4.740 -0.007 0.000 0.212 207 N C -0.574 175.018 175.510 0.135 0.000 1.184 207 N CA -0.286 52.807 53.050 0.073 0.000 0.888 207 N CB 0.355 38.910 38.487 0.112 0.000 1.038 207 N HN 0.521 nan 8.380 nan 0.000 0.517 208 I N 1.453 122.121 120.570 0.164 0.000 2.466 208 I HA 0.359 4.525 4.170 -0.007 0.000 0.289 208 I C -1.335 174.877 176.117 0.159 0.000 1.026 208 I CA -1.018 60.406 61.300 0.206 0.000 1.078 208 I CB 2.012 40.190 38.000 0.297 0.000 1.249 208 I HN -0.068 nan 8.210 nan 0.000 0.429 209 L N 6.793 128.086 121.223 0.116 0.000 2.341 209 L HA 0.438 4.773 4.340 -0.007 0.000 0.278 209 L C -0.861 176.075 176.870 0.110 0.000 1.005 209 L CA -0.587 54.303 54.840 0.084 0.000 0.818 209 L CB 1.321 43.370 42.059 -0.016 0.000 1.259 209 L HN 0.391 nan 8.230 nan 0.000 0.418 210 Y N 4.173 124.447 120.300 -0.043 0.000 2.331 210 Y HA 0.740 5.286 4.550 -0.007 0.000 0.334 210 Y C -1.704 174.100 175.900 -0.160 0.000 0.960 210 Y CA -1.496 56.552 58.100 -0.087 0.000 1.130 210 Y CB 1.132 39.556 38.460 -0.060 0.000 1.164 210 Y HN 0.398 nan 8.280 nan 0.000 0.458 211 L N 5.890 126.852 121.223 -0.434 0.000 2.309 211 L HA 0.423 4.759 4.340 -0.007 0.000 0.282 211 L C 0.066 176.490 176.870 -0.743 0.000 1.036 211 L CA -0.501 53.966 54.840 -0.623 0.000 0.806 211 L CB 1.228 43.022 42.059 -0.442 0.000 1.220 211 L HN 0.714 nan 8.230 nan 0.000 0.429 212 N N 2.850 121.074 118.700 -0.793 0.000 2.317 212 N HA 0.260 4.996 4.740 -0.007 0.000 0.245 212 N C -2.463 172.680 175.510 -0.612 0.000 1.294 212 N CA -0.920 51.716 53.050 -0.689 0.000 0.924 212 N CB -0.082 37.951 38.487 -0.757 0.000 1.186 212 N HN 0.389 nan 8.380 nan 0.000 0.495 213 P HA -0.109 nan 4.420 nan 0.000 0.264 213 P C -0.034 177.017 177.300 -0.415 0.000 1.156 213 P CA 0.942 63.692 63.100 -0.583 0.000 0.756 213 P CB 0.135 31.431 31.700 -0.673 0.000 0.764 214 I N -2.072 118.184 120.570 -0.523 0.000 4.310 214 I HA 0.324 4.490 4.170 -0.007 0.000 0.328 214 I C -0.515 175.462 176.117 -0.233 0.000 1.406 214 I CA -0.278 60.890 61.300 -0.220 0.000 1.174 214 I CB 0.176 37.976 38.000 -0.332 0.000 1.279 214 I HN -0.086 nan 8.210 nan 0.000 0.471 215 F N 1.857 121.753 119.950 -0.091 0.000 2.408 215 F HA 0.527 5.050 4.527 -0.007 0.000 0.325 215 F C 0.873 176.561 175.800 -0.186 0.000 1.082 215 F CA -1.377 56.554 58.000 -0.115 0.000 1.032 215 F CB 0.461 39.403 39.000 -0.097 0.000 1.259 215 F HN -0.173 nan 8.300 nan 0.000 0.503 216 K N 1.765 122.192 120.400 0.045 0.000 2.365 216 K HA 0.351 4.667 4.320 -0.007 0.000 0.268 216 K C -1.017 175.502 176.600 -0.136 0.000 1.173 216 K CA 0.495 56.726 56.287 -0.093 0.000 1.204 216 K CB -0.752 31.694 32.500 -0.090 0.000 0.832 216 K HN 0.755 nan 8.250 nan 0.000 0.481 217 A N 6.123 128.839 122.820 -0.172 0.000 2.589 217 A HA 0.479 4.795 4.320 -0.007 0.000 0.296 217 A C -2.322 175.155 177.584 -0.178 0.000 1.062 217 A CA -1.071 50.866 52.037 -0.165 0.000 0.686 217 A CB 1.513 20.417 19.000 -0.159 0.000 1.282 217 A HN 0.550 nan 8.150 nan 0.000 0.404 218 P HA -0.037 nan 4.420 nan 0.000 0.220 218 P C 0.959 178.234 177.300 -0.042 0.000 1.152 218 P CA 1.695 64.701 63.100 -0.157 0.000 0.812 218 P CB -0.240 31.267 31.700 -0.322 0.000 0.792 219 T N -1.251 113.161 114.554 -0.236 0.000 2.729 219 T HA 0.107 4.453 4.350 -0.007 0.000 0.298 219 T C 1.322 175.951 174.700 -0.118 0.000 1.013 219 T CA -0.241 61.705 62.100 -0.257 0.000 0.957 219 T CB -0.071 68.362 68.868 -0.726 0.000 1.130 219 T HN 0.203 nan 8.240 nan 0.000 0.526 220 N N -0.430 118.080 118.700 -0.316 0.000 2.392 220 N HA -0.080 4.656 4.740 -0.007 0.000 0.177 220 N C 1.791 177.285 175.510 -0.026 0.000 1.066 220 N CA 0.134 53.016 53.050 -0.280 0.000 0.895 220 N CB -0.359 37.733 38.487 -0.660 0.000 0.988 220 N HN 0.841 nan 8.380 nan 0.000 0.457 221 H N 0.720 119.849 119.070 0.098 0.000 2.465 221 H HA 0.234 4.786 4.556 -0.007 0.000 0.289 221 H C 0.068 175.302 175.328 -0.157 0.000 1.022 221 H CA 0.373 56.444 56.048 0.039 0.000 1.340 221 H CB 0.095 30.099 29.762 0.402 0.000 1.437 221 H HN 0.005 nan 8.280 nan 0.000 0.539 222 K N -0.322 119.924 120.400 -0.256 0.000 3.291 222 K HA -0.217 4.099 4.320 -0.007 0.000 0.290 222 K C -0.337 176.221 176.600 -0.070 0.000 1.235 222 K CA 0.784 56.959 56.287 -0.187 0.000 0.848 222 K CB -2.161 30.206 32.500 -0.222 0.000 1.295 222 K HN 0.373 nan 8.250 nan 0.000 0.497 223 Y N 1.389 121.896 120.300 0.345 0.000 2.529 223 Y HA -0.047 4.499 4.550 -0.007 0.000 0.290 223 Y C 1.329 177.335 175.900 0.177 0.000 1.177 223 Y CA 0.860 59.078 58.100 0.195 0.000 1.305 223 Y CB 0.222 38.745 38.460 0.105 0.000 1.047 223 Y HN 0.201 nan 8.280 nan 0.000 0.522 224 D N -0.561 119.981 120.400 0.237 0.000 3.139 224 D HA 0.039 4.675 4.640 -0.007 0.000 0.268 224 D C -0.270 176.054 176.300 0.041 0.000 1.322 224 D CA -0.263 53.836 54.000 0.164 0.000 0.940 224 D CB -0.615 40.255 40.800 0.116 0.000 1.050 224 D HN -0.083 nan 8.370 nan 0.000 0.503 225 T N 0.597 115.144 114.554 -0.012 0.000 2.867 225 T HA -0.116 4.230 4.350 -0.007 0.000 0.290 225 T C 0.936 175.564 174.700 -0.119 0.000 1.025 225 T CA 0.420 62.409 62.100 -0.186 0.000 1.146 225 T CB 1.598 70.133 68.868 -0.555 0.000 1.024 225 T HN 0.404 nan 8.240 nan 0.000 0.519 226 Q N 0.923 120.620 119.800 -0.172 0.000 2.353 226 Q HA 0.086 4.422 4.340 -0.007 0.000 0.240 226 Q C -0.343 175.344 176.000 -0.521 0.000 0.868 226 Q CA 0.179 55.861 55.803 -0.201 0.000 0.944 226 Q CB 0.781 29.458 28.738 -0.101 0.000 1.104 226 Q HN 0.674 nan 8.270 nan 0.000 0.531 227 D N -1.064 119.089 120.400 -0.411 0.000 2.419 227 D HA 0.073 4.709 4.640 -0.007 0.000 0.219 227 D C -0.688 175.447 176.300 -0.275 0.000 1.349 227 D CA -0.351 53.408 54.000 -0.401 0.000 0.964 227 D CB 0.210 40.835 40.800 -0.292 0.000 1.463 227 D HN 0.043 nan 8.370 nan 0.000 0.573 228 Y N 1.894 122.099 120.300 -0.159 0.000 2.421 228 Y HA -0.057 4.488 4.550 -0.007 0.000 0.292 228 Y C 2.104 177.750 175.900 -0.423 0.000 1.136 228 Y CA 0.658 58.558 58.100 -0.333 0.000 1.255 228 Y CB 0.040 38.422 38.460 -0.130 0.000 0.991 228 Y HN 0.400 nan 8.280 nan 0.000 0.552 229 M N -0.618 118.966 119.600 -0.026 0.000 2.561 229 M HA 0.257 4.732 4.480 -0.007 0.000 0.238 229 M C 0.496 176.827 176.300 0.051 0.000 1.131 229 M CA 0.027 55.332 55.300 0.009 0.000 1.046 229 M CB -1.012 31.597 32.600 0.014 0.000 1.532 229 M HN 0.065 nan 8.290 nan 0.000 0.497 230 A N 0.441 123.283 122.820 0.037 0.000 2.371 230 A HA 0.656 4.972 4.320 -0.007 0.000 0.311 230 A C -0.306 177.399 177.584 0.202 0.000 1.068 230 A CA -0.655 51.445 52.037 0.105 0.000 0.744 230 A CB 1.458 20.481 19.000 0.040 0.000 1.239 230 A HN -0.016 nan 8.150 nan 0.000 0.435 231 V N 2.592 122.646 119.914 0.233 0.000 2.715 231 V HA 0.048 4.164 4.120 -0.007 0.000 0.299 231 V C 0.715 176.862 176.094 0.088 0.000 1.054 231 V CA -0.251 62.190 62.300 0.235 0.000 1.077 231 V CB 1.175 33.117 31.823 0.198 0.000 0.972 231 V HN 0.945 nan 8.190 nan 0.000 0.484 232 D N 5.874 126.269 120.400 -0.009 0.000 2.450 232 D HA 0.046 4.682 4.640 -0.007 0.000 0.247 232 D C -1.609 174.599 176.300 -0.155 0.000 1.162 232 D CA -1.218 52.671 54.000 -0.185 0.000 0.879 232 D CB 1.830 42.343 40.800 -0.477 0.000 1.163 232 D HN 0.256 nan 8.370 nan 0.000 0.472 233 P HA -0.182 nan 4.420 nan 0.000 0.217 233 P C 0.824 178.087 177.300 -0.063 0.000 1.148 233 P CA 1.529 64.587 63.100 -0.070 0.000 0.834 233 P CB 0.167 31.817 31.700 -0.083 0.000 0.783 234 A N -2.182 120.543 122.820 -0.158 0.000 2.066 234 A HA -0.071 4.245 4.320 -0.007 0.000 0.218 234 A C 1.796 179.485 177.584 0.175 0.000 1.157 234 A CA 1.029 53.014 52.037 -0.087 0.000 0.670 234 A CB -1.396 17.466 19.000 -0.230 0.000 0.804 234 A HN 0.225 nan 8.150 nan 0.000 0.453 235 F N -1.378 118.572 119.950 0.000 0.000 2.731 235 F HA 0.386 4.909 4.527 -0.007 0.000 0.298 235 F C 1.495 177.293 175.800 -0.003 0.000 1.106 235 F CA 0.049 58.047 58.000 -0.004 0.000 1.329 235 F CB 0.529 39.507 39.000 -0.038 0.000 1.100 235 F HN 0.474 nan 8.300 nan 0.000 0.592 236 G N 1.044 109.945 108.800 0.169 0.000 2.280 236 G HA2 -0.034 3.922 3.960 -0.007 0.000 0.277 236 G HA3 -0.034 3.922 3.960 -0.007 0.000 0.277 236 G C -2.100 172.855 174.900 0.091 0.000 1.288 236 G CA -0.414 44.749 45.100 0.105 0.000 1.075 236 G HN 0.131 nan 8.290 nan 0.000 0.480 237 D N -1.110 119.345 120.400 0.092 0.000 2.553 237 D HA 0.534 5.170 4.640 -0.007 0.000 0.249 237 D C 0.921 177.309 176.300 0.147 0.000 1.062 237 D CA -0.684 53.377 54.000 0.102 0.000 1.085 237 D CB 0.280 41.127 40.800 0.078 0.000 1.350 237 D HN 0.209 nan 8.370 nan 0.000 0.575 238 N N -0.486 118.325 118.700 0.185 0.000 2.205 238 N HA -0.152 4.584 4.740 -0.007 0.000 0.186 238 N C 1.514 177.187 175.510 0.272 0.000 1.015 238 N CA 1.282 54.506 53.050 0.290 0.000 0.862 238 N CB -0.300 38.402 38.487 0.357 0.000 0.986 238 N HN 0.384 nan 8.380 nan 0.000 0.429 239 S N -0.571 115.226 115.700 0.162 0.000 2.368 239 S HA -0.104 4.362 4.470 -0.007 0.000 0.225 239 S C 1.738 176.394 174.600 0.093 0.000 1.030 239 S CA 1.520 59.782 58.200 0.103 0.000 0.999 239 S CB -0.458 62.779 63.200 0.062 0.000 0.844 239 S HN 0.399 nan 8.310 nan 0.000 0.459 240 T N 2.562 117.172 114.554 0.093 0.000 2.788 240 T HA -0.019 4.327 4.350 -0.007 0.000 0.268 240 T C 1.720 176.465 174.700 0.075 0.000 1.044 240 T CA 1.090 63.231 62.100 0.070 0.000 1.139 240 T CB -0.381 68.529 68.868 0.069 0.000 0.867 240 T HN 0.293 nan 8.240 nan 0.000 0.454 241 L N 0.663 121.961 121.223 0.125 0.000 2.017 241 L HA -0.202 4.133 4.340 -0.007 0.000 0.208 241 L C 2.830 179.777 176.870 0.129 0.000 1.073 241 L CA 1.637 56.554 54.840 0.130 0.000 0.745 241 L CB -0.400 41.790 42.059 0.218 0.000 0.894 241 L HN 0.376 nan 8.230 nan 0.000 0.432 242 Q N -1.095 118.807 119.800 0.171 0.000 2.030 242 Q HA -0.224 4.112 4.340 -0.007 0.000 0.204 242 Q C 1.979 177.984 176.000 0.010 0.000 0.986 242 Q CA 2.338 58.193 55.803 0.087 0.000 0.843 242 Q CB -0.323 28.430 28.738 0.025 0.000 0.904 242 Q HN 0.501 nan 8.270 nan 0.000 0.420 243 T N 1.613 116.174 114.554 0.010 0.000 2.720 243 T HA -0.157 4.189 4.350 -0.007 0.000 0.268 243 T C 1.746 176.425 174.700 -0.035 0.000 1.037 243 T CA 1.144 63.236 62.100 -0.014 0.000 1.144 243 T CB -0.291 68.574 68.868 -0.004 0.000 0.864 243 T HN 0.130 nan 8.240 nan 0.000 0.444 244 L N 1.146 122.351 121.223 -0.030 0.000 2.017 244 L HA 0.034 4.370 4.340 -0.007 0.000 0.208 244 L C 2.147 178.947 176.870 -0.117 0.000 1.073 244 L CA 1.525 56.329 54.840 -0.059 0.000 0.745 244 L CB -0.765 41.264 42.059 -0.051 0.000 0.894 244 L HN 0.275 nan 8.230 nan 0.000 0.432 245 I N -0.142 120.345 120.570 -0.139 0.000 2.163 245 I HA -0.343 3.823 4.170 -0.007 0.000 0.243 245 I C 2.100 177.992 176.117 -0.375 0.000 1.085 245 I CA 1.630 62.745 61.300 -0.308 0.000 1.347 245 I CB -0.578 37.269 38.000 -0.255 0.000 1.044 245 I HN 0.373 nan 8.210 nan 0.000 0.408 246 N N 0.928 119.515 118.700 -0.188 0.000 2.069 246 N HA -0.197 4.538 4.740 -0.007 0.000 0.191 246 N C 1.400 176.857 175.510 -0.089 0.000 1.031 246 N CA 1.482 54.467 53.050 -0.108 0.000 0.852 246 N CB -0.270 38.184 38.487 -0.055 0.000 1.018 246 N HN 0.274 nan 8.380 nan 0.000 0.423 247 D N -0.133 120.213 120.400 -0.089 0.000 2.264 247 D HA -0.016 4.620 4.640 -0.007 0.000 0.208 247 D C 1.787 178.036 176.300 -0.086 0.000 0.966 247 D CA 0.509 54.466 54.000 -0.071 0.000 0.864 247 D CB -0.007 40.759 40.800 -0.057 0.000 0.933 247 D HN 0.363 nan 8.370 nan 0.000 0.499 248 I N -0.222 120.271 120.570 -0.129 0.000 2.400 248 I HA -0.150 4.016 4.170 -0.007 0.000 0.248 248 I C 1.962 178.025 176.117 -0.090 0.000 1.109 248 I CA 0.711 61.934 61.300 -0.128 0.000 1.425 248 I CB -0.152 37.747 38.000 -0.168 0.000 1.094 248 I HN 0.076 nan 8.210 nan 0.000 0.425 249 H N -0.571 118.384 119.070 -0.190 0.000 2.495 249 H HA -0.003 4.548 4.556 -0.008 0.000 0.287 249 H C 1.487 176.693 175.328 -0.202 0.000 1.033 249 H CA -0.070 55.830 56.048 -0.248 0.000 1.307 249 H CB 0.215 29.861 29.762 -0.193 0.000 1.401 249 H HN 0.143 nan 8.280 nan 0.000 0.555 250 S N 0.889 116.577 115.700 -0.020 0.000 2.549 250 S HA -0.044 4.422 4.470 -0.007 0.000 0.286 250 S C 1.421 175.979 174.600 -0.070 0.000 1.314 250 S CA 0.170 58.342 58.200 -0.046 0.000 1.062 250 S CB 0.594 63.769 63.200 -0.042 0.000 0.865 250 S HN 0.506 nan 8.310 nan 0.000 0.498 251 T N 1.684 116.198 114.554 -0.066 0.000 3.134 251 T HA 0.425 4.771 4.350 -0.007 0.000 0.260 251 T C 1.055 175.726 174.700 -0.049 0.000 1.027 251 T CA 0.153 62.214 62.100 -0.066 0.000 0.913 251 T CB 0.214 69.042 68.868 -0.067 0.000 1.046 251 T HN 0.576 nan 8.240 nan 0.000 0.553 252 A N 2.548 125.342 122.820 -0.044 0.000 2.218 252 A HA 0.231 4.546 4.320 -0.007 0.000 0.209 252 A C 1.647 179.210 177.584 -0.035 0.000 1.168 252 A CA 0.458 52.474 52.037 -0.035 0.000 0.804 252 A CB -0.607 18.374 19.000 -0.032 0.000 0.834 252 A HN 0.839 nan 8.150 nan 0.000 0.482 253 N N -2.137 116.539 118.700 -0.040 0.000 2.238 253 N HA 0.446 5.182 4.740 -0.007 0.000 0.235 253 N C 0.526 176.011 175.510 -0.041 0.000 1.209 253 N CA 0.217 53.244 53.050 -0.038 0.000 0.879 253 N CB 0.822 39.286 38.487 -0.039 0.000 1.136 253 N HN 0.373 nan 8.380 nan 0.000 0.517 254 G N 0.850 109.624 108.800 -0.044 0.000 2.278 254 G HA2 0.004 3.960 3.960 -0.007 0.000 0.265 254 G HA3 0.004 3.960 3.960 -0.007 0.000 0.265 254 G C -3.135 171.734 174.900 -0.052 0.000 1.329 254 G CA -0.998 44.075 45.100 -0.045 0.000 1.017 254 G HN 0.026 nan 8.290 nan 0.000 0.472 255 P HA 0.276 nan 4.420 nan 0.000 0.269 255 P C -0.271 176.974 177.300 -0.091 0.000 1.215 255 P CA -0.154 62.916 63.100 -0.051 0.000 0.780 255 P CB 0.589 32.272 31.700 -0.027 0.000 0.898 256 K N 1.734 122.061 120.400 -0.121 0.000 2.448 256 K HA 0.279 4.595 4.320 -0.007 0.000 0.278 256 K C 0.229 176.612 176.600 -0.361 0.000 1.009 256 K CA 0.091 56.236 56.287 -0.237 0.000 0.995 256 K CB -0.110 32.224 32.500 -0.276 0.000 0.917 256 K HN 0.671 nan 8.250 nan 0.000 0.481 257 G N 2.640 111.194 108.800 -0.410 0.000 2.489 257 G HA2 0.516 4.471 3.960 -0.007 0.000 0.327 257 G HA3 0.516 4.471 3.960 -0.007 0.000 0.327 257 G C -1.723 172.769 174.900 -0.681 0.000 1.189 257 G CA -0.627 44.231 45.100 -0.405 0.000 0.962 257 G HN 0.558 nan 8.290 nan 0.000 0.486 258 Y N -0.939 119.261 120.300 -0.166 0.000 2.477 258 Y HA 0.554 5.101 4.550 -0.005 0.000 0.347 258 Y C -0.351 175.467 175.900 -0.137 0.000 0.981 258 Y CA -0.930 56.999 58.100 -0.284 0.000 1.033 258 Y CB 2.563 40.491 38.460 -0.888 0.000 1.245 258 Y HN 0.498 nan 8.280 nan 0.000 0.455 259 L N 4.381 125.631 121.223 0.045 0.000 2.322 259 L HA 0.704 5.039 4.340 -0.007 0.000 0.281 259 L C -1.330 175.548 176.870 0.013 0.000 1.014 259 L CA -0.621 54.216 54.840 -0.006 0.000 0.815 259 L CB 0.882 42.885 42.059 -0.093 0.000 1.247 259 L HN 0.562 nan 8.230 nan 0.000 0.421 260 I N 6.009 126.599 120.570 0.034 0.000 2.418 260 I HA 0.367 4.533 4.170 -0.007 0.000 0.287 260 I C -0.619 175.493 176.117 -0.008 0.000 1.008 260 I CA -0.537 60.785 61.300 0.038 0.000 1.104 260 I CB 1.617 39.697 38.000 0.134 0.000 1.264 260 I HN 0.482 nan 8.210 nan 0.000 0.438 261 L N 4.366 125.470 121.223 -0.199 0.000 2.375 261 L HA 0.439 4.775 4.340 -0.007 0.000 0.268 261 L C -0.051 176.860 176.870 0.068 0.000 1.058 261 L CA -0.710 53.988 54.840 -0.238 0.000 0.803 261 L CB 1.212 42.881 42.059 -0.649 0.000 1.212 261 L HN 0.508 nan 8.230 nan 0.000 0.451 262 D N 1.117 121.551 120.400 0.057 0.000 2.316 262 D HA 0.258 4.894 4.640 -0.007 0.000 0.245 262 D C -0.146 176.270 176.300 0.193 0.000 1.171 262 D CA -0.033 54.049 54.000 0.136 0.000 0.856 262 D CB 1.695 42.462 40.800 -0.055 0.000 1.090 262 D HN 0.630 nan 8.370 nan 0.000 0.476 263 G N 2.844 111.700 108.800 0.094 0.000 2.504 263 G HA2 0.356 4.312 3.960 -0.007 0.000 0.326 263 G HA3 0.356 4.312 3.960 -0.007 0.000 0.326 263 G C -0.020 174.258 174.900 -1.038 0.000 1.073 263 G CA -0.487 44.207 45.100 -0.678 0.000 1.030 263 G HN 0.364 nan 8.290 nan 0.000 0.448 264 V N 4.042 123.652 119.914 -0.507 0.000 2.222 264 V HA 0.154 4.270 4.120 -0.007 0.000 0.253 264 V C 0.239 176.302 176.094 -0.051 0.000 1.210 264 V CA -0.303 61.867 62.300 -0.217 0.000 1.079 264 V CB -0.699 31.119 31.823 -0.007 0.000 1.265 264 V HN 0.641 nan 8.190 nan 0.000 0.494 265 F N 0.759 120.769 119.950 0.101 0.000 2.749 265 F HA 0.149 4.671 4.527 -0.007 0.000 0.300 265 F C 2.028 177.936 175.800 0.180 0.000 1.103 265 F CA -0.250 57.819 58.000 0.114 0.000 1.342 265 F CB -0.545 38.520 39.000 0.108 0.000 1.098 265 F HN 0.447 nan 8.300 nan 0.000 0.586 266 N N 0.203 119.048 118.700 0.242 0.000 2.216 266 N HA -0.123 4.613 4.740 -0.007 0.000 0.183 266 N C 0.188 175.907 175.510 0.348 0.000 1.017 266 N CA 1.009 54.258 53.050 0.330 0.000 0.861 266 N CB 0.091 38.827 38.487 0.416 0.000 0.986 266 N HN 0.358 nan 8.380 nan 0.000 0.428 267 H N -2.947 116.326 119.070 0.338 0.000 2.960 267 H HA 0.393 4.945 4.556 -0.007 0.000 0.338 267 H C -1.125 174.393 175.328 0.316 0.000 1.261 267 H CA -0.562 55.667 56.048 0.301 0.000 1.136 267 H CB 1.333 31.252 29.762 0.262 0.000 1.875 267 H HN -0.204 nan 8.280 nan 0.000 0.550 268 T N -0.767 114.034 114.554 0.412 0.000 2.926 268 T HA 0.551 4.896 4.350 -0.007 0.000 0.289 268 T C 0.279 175.121 174.700 0.237 0.000 1.054 268 T CA -0.012 62.260 62.100 0.287 0.000 1.015 268 T CB 1.293 70.315 68.868 0.255 0.000 1.167 268 T HN 0.843 nan 8.240 nan 0.000 0.526 269 G N 0.589 109.489 108.800 0.166 0.000 2.572 269 G HA2 0.291 4.247 3.960 -0.007 0.000 0.261 269 G HA3 0.291 4.247 3.960 -0.007 0.000 0.261 269 G C 0.711 175.686 174.900 0.125 0.000 1.197 269 G CA -0.233 44.964 45.100 0.161 0.000 0.870 269 G HN 0.816 nan 8.290 nan 0.000 0.548 270 D N -1.234 119.257 120.400 0.153 0.000 2.363 270 D HA -0.126 4.510 4.640 -0.007 0.000 0.220 270 D C 1.801 178.299 176.300 0.331 0.000 0.994 270 D CA 0.906 54.972 54.000 0.111 0.000 0.890 270 D CB -0.056 40.837 40.800 0.155 0.000 0.906 270 D HN 0.307 nan 8.370 nan 0.000 0.530 271 S N -1.306 114.622 115.700 0.380 0.000 2.572 271 S HA 0.054 4.520 4.470 -0.007 0.000 0.228 271 S C 0.294 175.091 174.600 0.327 0.000 0.963 271 S CA -0.760 57.696 58.200 0.425 0.000 0.939 271 S CB -0.830 62.653 63.200 0.471 0.000 0.804 271 S HN 0.399 nan 8.310 nan 0.000 0.480 272 H N 3.048 122.190 119.070 0.120 0.000 2.610 272 H HA 0.295 4.847 4.556 -0.007 0.000 0.336 272 H C -1.346 173.877 175.328 -0.175 0.000 1.087 272 H CA -1.428 54.553 56.048 -0.111 0.000 1.405 272 H CB 1.152 30.812 29.762 -0.171 0.000 1.460 272 H HN -0.041 nan 8.280 nan 0.000 0.538 273 P HA -0.261 nan 4.420 nan 0.000 0.217 273 P C 0.913 178.043 177.300 -0.283 0.000 1.148 273 P CA 1.394 64.076 63.100 -0.696 0.000 0.834 273 P CB 0.071 30.965 31.700 -1.342 0.000 0.783 274 W N -1.428 119.773 121.300 -0.166 0.000 2.392 274 W HA -0.062 4.594 4.660 -0.007 0.000 0.279 274 W C 2.297 179.018 176.519 0.336 0.000 1.225 274 W CA 0.429 57.639 57.345 -0.226 0.000 1.233 274 W CB -1.685 27.775 29.460 -0.000 0.000 1.122 274 W HN -0.013 nan 8.180 nan 0.000 0.561 275 F N 0.287 120.421 119.950 0.305 0.000 2.490 275 F HA 0.065 4.587 4.527 -0.007 0.000 0.280 275 F C 0.588 176.473 175.800 0.142 0.000 1.030 275 F CA 0.916 58.953 58.000 0.061 0.000 1.367 275 F CB -0.416 38.425 39.000 -0.266 0.000 1.131 275 F HN -0.329 nan 8.300 nan 0.000 0.632 276 D N 1.315 121.875 120.400 0.267 0.000 2.740 276 D HA -0.278 4.358 4.640 -0.007 0.000 0.231 276 D C 1.229 177.567 176.300 0.063 0.000 1.194 276 D CA 0.822 54.962 54.000 0.233 0.000 0.673 276 D CB -0.690 40.283 40.800 0.288 0.000 0.995 276 D HN 0.467 nan 8.370 nan 0.000 0.411 277 K N -0.348 119.961 120.400 -0.151 0.000 2.097 277 K HA -0.182 4.133 4.320 -0.007 0.000 0.206 277 K C 1.275 177.548 176.600 -0.545 0.000 1.049 277 K CA 1.232 57.098 56.287 -0.701 0.000 0.933 277 K CB -0.076 31.773 32.500 -1.085 0.000 0.717 277 K HN 0.512 nan 8.250 nan 0.000 0.442 278 Y N 0.221 120.537 120.300 0.027 0.000 2.468 278 Y HA 0.157 4.703 4.550 -0.007 0.000 0.268 278 Y C 0.082 176.019 175.900 0.061 0.000 1.177 278 Y CA -0.280 57.840 58.100 0.033 0.000 1.265 278 Y CB -0.044 38.421 38.460 0.008 0.000 1.103 278 Y HN 0.172 nan 8.280 nan 0.000 0.522 279 N N 1.611 120.423 118.700 0.186 0.000 2.671 279 N HA -0.233 4.503 4.740 -0.007 0.000 0.261 279 N C -0.262 175.313 175.510 0.110 0.000 1.053 279 N CA 0.571 53.727 53.050 0.176 0.000 0.732 279 N CB -1.210 37.361 38.487 0.140 0.000 0.887 279 N HN 0.346 nan 8.380 nan 0.000 0.546 280 N N -0.230 118.510 118.700 0.068 0.000 2.398 280 N HA 0.109 4.845 4.740 -0.007 0.000 0.188 280 N C -0.540 174.584 175.510 -0.643 0.000 1.122 280 N CA 0.681 53.544 53.050 -0.311 0.000 0.866 280 N CB 0.124 38.311 38.487 -0.501 0.000 0.970 280 N HN 0.360 nan 8.380 nan 0.000 0.462 281 F N -0.497 119.487 119.950 0.057 0.000 2.576 281 F HA 0.227 4.749 4.527 -0.007 0.000 0.313 281 F C 1.596 177.447 175.800 0.085 0.000 1.078 281 F CA -1.128 56.905 58.000 0.055 0.000 0.921 281 F CB 1.247 40.271 39.000 0.040 0.000 1.232 281 F HN -0.215 nan 8.300 nan 0.000 0.459 282 S N -0.391 115.462 115.700 0.256 0.000 2.399 282 S HA -0.108 4.357 4.470 -0.007 0.000 0.231 282 S C 0.919 175.649 174.600 0.217 0.000 1.022 282 S CA 0.744 59.056 58.200 0.186 0.000 0.983 282 S CB -0.918 62.368 63.200 0.143 0.000 0.803 282 S HN 0.662 nan 8.310 nan 0.000 0.480 283 S N 1.137 117.008 115.700 0.285 0.000 2.587 283 S HA 0.204 4.670 4.470 -0.007 0.000 0.260 283 S C -0.244 174.564 174.600 0.348 0.000 1.353 283 S CA -0.676 57.721 58.200 0.327 0.000 0.995 283 S CB 0.106 63.591 63.200 0.476 0.000 0.912 283 S HN 0.524 nan 8.310 nan 0.000 0.568 284 Q N 0.531 120.547 119.800 0.360 0.000 2.347 284 Q HA 0.490 4.825 4.340 -0.007 0.000 0.262 284 Q C 0.337 176.643 176.000 0.509 0.000 0.980 284 Q CA -0.500 55.499 55.803 0.326 0.000 0.867 284 Q CB 1.707 30.552 28.738 0.178 0.000 1.242 284 Q HN 0.889 nan 8.270 nan 0.000 0.453 285 G N 0.677 109.752 108.800 0.458 0.000 2.528 285 G HA2 0.358 4.314 3.960 -0.007 0.000 0.289 285 G HA3 0.358 4.314 3.960 -0.007 0.000 0.289 285 G C 0.798 175.968 174.900 0.450 0.000 1.192 285 G CA 0.055 45.465 45.100 0.516 0.000 0.921 285 G HN 0.710 nan 8.290 nan 0.000 0.512 286 A N -0.270 122.857 122.820 0.513 0.000 1.948 286 A HA -0.178 4.138 4.320 -0.007 0.000 0.220 286 A C 2.034 179.941 177.584 0.538 0.000 1.177 286 A CA 2.069 54.468 52.037 0.603 0.000 0.636 286 A CB -0.778 18.663 19.000 0.735 0.000 0.815 286 A HN 0.803 nan 8.150 nan 0.000 0.449 287 Y N 0.742 120.982 120.300 -0.100 0.000 2.293 287 Y HA -0.125 4.421 4.550 -0.007 0.000 0.291 287 Y C 2.161 178.025 175.900 -0.060 0.000 1.137 287 Y CA 2.049 59.952 58.100 -0.328 0.000 1.202 287 Y CB -0.046 37.856 38.460 -0.931 0.000 0.990 287 Y HN 0.514 nan 8.280 nan 0.000 0.537 288 E N -1.129 119.173 120.200 0.170 0.000 2.190 288 E HA 0.039 4.384 4.350 -0.007 0.000 0.191 288 E C 0.303 177.095 176.600 0.320 0.000 0.978 288 E CA 0.712 57.209 56.400 0.162 0.000 0.839 288 E CB 0.283 30.093 29.700 0.184 0.000 0.787 288 E HN 0.078 nan 8.360 nan 0.000 0.473 289 S N -0.230 115.669 115.700 0.333 0.000 2.614 289 S HA 0.097 4.563 4.470 -0.007 0.000 0.275 289 S C -0.062 174.426 174.600 -0.188 0.000 1.161 289 S CA -0.640 57.620 58.200 0.100 0.000 0.969 289 S CB 1.366 64.587 63.200 0.035 0.000 1.059 289 S HN 0.030 nan 8.310 nan 0.000 0.482 290 Q N 2.088 121.418 119.800 -0.784 0.000 2.515 290 Q HA 0.044 4.380 4.340 -0.007 0.000 0.212 290 Q C 0.770 176.257 176.000 -0.855 0.000 0.970 290 Q CA 0.619 55.594 55.803 -1.381 0.000 0.941 290 Q CB 0.041 27.812 28.738 -1.611 0.000 0.998 290 Q HN 0.542 nan 8.270 nan 0.000 0.518 291 S N 0.183 115.616 115.700 -0.445 0.000 2.540 291 S HA 0.035 4.501 4.470 -0.007 0.000 0.218 291 S C 0.526 175.018 174.600 -0.179 0.000 0.977 291 S CA -0.297 57.733 58.200 -0.283 0.000 0.918 291 S CB 0.524 63.595 63.200 -0.215 0.000 0.806 291 S HN 0.241 nan 8.310 nan 0.000 0.496 292 S N 3.424 119.066 115.700 -0.097 0.000 2.558 292 S HA 0.079 4.545 4.470 -0.007 0.000 0.288 292 S C -1.252 173.252 174.600 -0.160 0.000 1.318 292 S CA -1.025 57.158 58.200 -0.028 0.000 1.056 292 S CB 0.715 64.056 63.200 0.235 0.000 0.853 292 S HN 0.157 nan 8.310 nan 0.000 0.505 293 P HA 0.011 nan 4.420 nan 0.000 0.230 293 P C 0.354 177.208 177.300 -0.743 0.000 1.158 293 P CA 0.944 63.639 63.100 -0.675 0.000 0.769 293 P CB 0.041 31.143 31.700 -0.997 0.000 0.807 294 W N -2.503 118.660 121.300 -0.229 0.000 2.991 294 W HA 0.201 4.857 4.660 -0.007 0.000 0.391 294 W C 1.514 177.963 176.519 -0.117 0.000 1.054 294 W CA -0.716 56.258 57.345 -0.618 0.000 1.856 294 W CB -1.051 28.019 29.460 -0.651 0.000 1.132 294 W HN -0.062 nan 8.180 nan 0.000 0.601 295 Y N 3.026 123.403 120.300 0.129 0.000 2.069 295 Y HA -0.309 4.237 4.550 -0.007 0.000 0.278 295 Y C 1.888 177.989 175.900 0.335 0.000 1.175 295 Y CA 2.096 60.360 58.100 0.274 0.000 1.134 295 Y CB -0.578 37.940 38.460 0.096 0.000 0.965 295 Y HN -0.192 nan 8.280 nan 0.000 0.498 296 N N -0.703 118.128 118.700 0.219 0.000 2.571 296 N HA -0.152 4.583 4.740 -0.007 0.000 0.189 296 N C 1.169 176.757 175.510 0.131 0.000 1.154 296 N CA 0.823 53.955 53.050 0.136 0.000 0.907 296 N CB -0.498 38.077 38.487 0.146 0.000 0.977 296 N HN 0.598 nan 8.380 nan 0.000 0.449 297 Y N -0.876 119.324 120.300 -0.166 0.000 2.561 297 Y HA -0.050 4.496 4.550 -0.007 0.000 0.291 297 Y C 0.219 175.677 175.900 -0.737 0.000 1.141 297 Y CA 0.142 57.938 58.100 -0.505 0.000 1.303 297 Y CB 0.236 38.283 38.460 -0.688 0.000 1.015 297 Y HN -0.004 nan 8.280 nan 0.000 0.547 298 Y N -1.509 118.812 120.300 0.034 0.000 2.693 298 Y HA 0.430 4.976 4.550 -0.007 0.000 0.331 298 Y C -0.055 175.694 175.900 -0.253 0.000 1.092 298 Y CA -1.401 56.621 58.100 -0.130 0.000 1.131 298 Y CB 1.444 39.779 38.460 -0.208 0.000 1.318 298 Y HN -0.473 nan 8.280 nan 0.000 0.510 299 T N 2.019 116.478 114.554 -0.158 0.000 2.840 299 T HA 0.535 4.881 4.350 -0.007 0.000 0.287 299 T C -1.394 173.086 174.700 -0.368 0.000 0.991 299 T CA -0.586 61.388 62.100 -0.211 0.000 0.964 299 T CB -0.035 68.741 68.868 -0.153 0.000 0.954 299 T HN 0.243 nan 8.240 nan 0.000 0.438 300 F N 1.743 121.662 119.950 -0.051 0.000 2.480 300 F HA 0.467 4.989 4.527 -0.007 0.000 0.329 300 F C 0.438 176.194 175.800 -0.074 0.000 1.091 300 F CA -0.864 57.177 58.000 0.068 0.000 0.972 300 F CB 1.260 40.460 39.000 0.333 0.000 1.150 300 F HN 0.585 nan 8.300 nan 0.000 0.467 301 Y N -0.143 120.418 120.300 0.435 0.000 2.343 301 Y HA 0.151 4.697 4.550 -0.007 0.000 0.294 301 Y C 0.869 176.940 175.900 0.286 0.000 1.122 301 Y CA 0.280 58.550 58.100 0.284 0.000 1.173 301 Y CB 0.208 38.785 38.460 0.195 0.000 1.077 301 Y HN 0.326 nan 8.280 nan 0.000 0.542 302 T N 0.144 114.982 114.554 0.473 0.000 3.103 302 T HA 0.083 4.429 4.350 -0.007 0.000 0.352 302 T C -1.389 173.535 174.700 0.372 0.000 1.048 302 T CA -0.560 61.751 62.100 0.351 0.000 1.175 302 T CB -0.008 69.009 68.868 0.248 0.000 1.029 302 T HN 0.187 nan 8.240 nan 0.000 0.498 303 W N 6.603 127.985 121.300 0.136 0.000 2.223 303 W HA 0.325 4.981 4.660 -0.007 0.000 0.334 303 W C -1.470 174.986 176.519 -0.105 0.000 1.334 303 W CA -1.010 56.274 57.345 -0.102 0.000 1.246 303 W CB 0.929 30.202 29.460 -0.312 0.000 1.184 303 W HN 0.384 nan 8.180 nan 0.000 0.563 304 P HA 0.074 nan 4.420 nan 0.000 0.282 304 P C 0.383 177.664 177.300 -0.031 0.000 1.327 304 P CA 0.477 62.809 63.100 -1.280 0.000 0.949 304 P CB 0.784 30.941 31.700 -2.571 0.000 1.445 305 D N 0.141 120.586 120.400 0.076 0.000 2.234 305 D HA -0.017 4.619 4.640 -0.007 0.000 0.205 305 D C 0.530 177.012 176.300 0.303 0.000 0.962 305 D CA 1.004 55.190 54.000 0.310 0.000 0.855 305 D CB 0.238 41.119 40.800 0.135 0.000 0.951 305 D HN 0.127 nan 8.370 nan 0.000 0.500 306 S N -0.045 115.855 115.700 0.335 0.000 2.498 306 S HA 0.437 4.903 4.470 -0.007 0.000 0.324 306 S C -1.072 173.811 174.600 0.471 0.000 1.071 306 S CA -0.790 57.551 58.200 0.234 0.000 1.113 306 S CB -0.107 63.234 63.200 0.235 0.000 0.976 306 S HN 0.136 nan 8.310 nan 0.000 0.462 307 Y N 1.615 122.166 120.300 0.419 0.000 2.644 307 Y HA 0.843 5.389 4.550 -0.007 0.000 0.338 307 Y C -0.179 175.876 175.900 0.259 0.000 1.119 307 Y CA -1.590 56.652 58.100 0.238 0.000 1.060 307 Y CB 0.373 38.863 38.460 0.050 0.000 1.294 307 Y HN 0.572 nan 8.280 nan 0.000 0.472 308 A N 1.420 124.419 122.820 0.298 0.000 2.445 308 A HA 0.639 4.954 4.320 -0.007 0.000 0.242 308 A C 0.198 177.983 177.584 0.335 0.000 1.075 308 A CA 0.643 52.879 52.037 0.332 0.000 0.777 308 A CB -0.484 18.628 19.000 0.186 0.000 1.013 308 A HN 1.473 nan 8.150 nan 0.000 0.493 309 S N 0.382 116.230 115.700 0.247 0.000 2.661 309 S HA 0.575 5.041 4.470 -0.007 0.000 0.268 309 S C -0.770 173.914 174.600 0.141 0.000 1.162 309 S CA -0.605 57.729 58.200 0.224 0.000 0.817 309 S CB 0.428 63.748 63.200 0.201 0.000 1.141 309 S HN 1.406 nan 8.310 nan 0.000 0.477 310 F N 2.521 122.451 119.950 -0.032 0.000 2.434 310 F HA 0.558 5.081 4.527 -0.007 0.000 0.358 310 F C 0.374 176.160 175.800 -0.022 0.000 1.136 310 F CA -0.642 57.257 58.000 -0.170 0.000 1.157 310 F CB -0.210 38.469 39.000 -0.534 0.000 1.167 310 F HN 0.554 nan 8.300 nan 0.000 0.539 311 L N 6.146 126.901 121.223 -0.780 0.000 3.781 311 L HA -0.225 4.111 4.340 -0.007 0.000 0.426 311 L C 1.314 177.982 176.870 -0.336 0.000 1.197 311 L CA 1.282 55.771 54.840 -0.585 0.000 0.907 311 L CB -1.814 39.751 42.059 -0.823 0.000 1.812 311 L HN 1.126 nan 8.230 nan 0.000 0.956 312 G N -2.949 105.714 108.800 -0.228 0.000 2.199 312 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.254 312 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.254 312 G C 0.277 175.012 174.900 -0.275 0.000 0.982 312 G CA 0.057 44.999 45.100 -0.264 0.000 0.632 312 G HN 0.353 nan 8.290 nan 0.000 0.529 313 F N 1.876 121.809 119.950 -0.028 0.000 2.466 313 F HA 0.323 4.846 4.527 -0.007 0.000 0.363 313 F C 1.524 177.378 175.800 0.089 0.000 1.109 313 F CA 0.157 58.191 58.000 0.056 0.000 1.161 313 F CB 0.398 39.473 39.000 0.125 0.000 1.117 313 F HN 0.085 nan 8.300 nan 0.000 0.539 314 N N 0.815 119.635 118.700 0.201 0.000 2.364 314 N HA -0.168 4.568 4.740 -0.007 0.000 0.183 314 N C 1.760 177.483 175.510 0.355 0.000 1.022 314 N CA 0.938 54.123 53.050 0.225 0.000 0.883 314 N CB 0.053 38.628 38.487 0.147 0.000 0.965 314 N HN 0.566 nan 8.380 nan 0.000 0.438 315 S N 0.092 116.001 115.700 0.348 0.000 2.561 315 S HA 0.055 4.521 4.470 -0.007 0.000 0.225 315 S C 0.720 175.466 174.600 0.243 0.000 0.977 315 S CA 0.314 58.722 58.200 0.346 0.000 0.926 315 S CB -0.006 63.449 63.200 0.426 0.000 0.769 315 S HN 0.178 nan 8.310 nan 0.000 0.533 316 L N 2.944 124.300 121.223 0.222 0.000 2.679 316 L HA 0.412 4.748 4.340 -0.007 0.000 0.238 316 L C -2.693 174.266 176.870 0.148 0.000 1.330 316 L CA -2.176 52.749 54.840 0.142 0.000 0.935 316 L CB 1.074 43.107 42.059 -0.044 0.000 1.243 316 L HN -0.008 nan 8.230 nan 0.000 0.484 317 P HA -0.059 nan 4.420 nan 0.000 0.263 317 P C -0.484 176.951 177.300 0.224 0.000 1.195 317 P CA 0.065 63.095 63.100 -0.117 0.000 0.762 317 P CB 0.913 31.856 31.700 -1.262 0.000 0.799 318 K N 3.285 123.863 120.400 0.297 0.000 2.350 318 K HA 0.164 4.480 4.320 -0.007 0.000 0.279 318 K C -0.084 176.683 176.600 0.279 0.000 1.027 318 K CA -0.643 55.847 56.287 0.337 0.000 0.969 318 K CB 0.204 32.878 32.500 0.291 0.000 0.954 318 K HN 0.303 nan 8.250 nan 0.000 0.474 319 L N 3.656 125.004 121.223 0.208 0.000 2.397 319 L HA 0.123 4.458 4.340 -0.007 0.000 0.271 319 L C -0.051 176.797 176.870 -0.038 0.000 1.148 319 L CA 0.217 55.016 54.840 -0.069 0.000 0.825 319 L CB 0.758 42.752 42.059 -0.108 0.000 1.117 319 L HN 0.625 nan 8.230 nan 0.000 0.456 320 N N 1.834 120.408 118.700 -0.211 0.000 2.527 320 N HA 0.100 4.836 4.740 -0.007 0.000 0.236 320 N C 0.124 175.503 175.510 -0.218 0.000 0.999 320 N CA -0.056 52.934 53.050 -0.101 0.000 0.935 320 N CB 0.287 38.722 38.487 -0.086 0.000 1.132 320 N HN 0.438 nan 8.380 nan 0.000 0.511 321 Y N 3.026 123.250 120.300 -0.127 0.000 2.616 321 Y HA 0.093 4.639 4.550 -0.007 0.000 0.296 321 Y C 2.025 177.852 175.900 -0.122 0.000 1.154 321 Y CA 0.831 58.843 58.100 -0.148 0.000 1.325 321 Y CB -0.270 38.125 38.460 -0.108 0.000 1.007 321 Y HN 0.801 nan 8.280 nan 0.000 0.542 322 G N 0.879 109.689 108.800 0.016 0.000 2.627 322 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.312 322 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.312 322 G C -0.116 174.799 174.900 0.025 0.000 1.299 322 G CA 0.474 45.575 45.100 0.002 0.000 0.989 322 G HN 0.469 nan 8.290 nan 0.000 0.547 323 N N -0.398 118.305 118.700 0.004 0.000 2.483 323 N HA 0.520 5.256 4.740 -0.007 0.000 0.285 323 N C -0.119 175.395 175.510 0.007 0.000 1.210 323 N CA -0.414 52.644 53.050 0.013 0.000 0.931 323 N CB 1.193 39.685 38.487 0.008 0.000 1.220 323 N HN 0.568 nan 8.380 nan 0.000 0.542 324 S N -0.146 115.566 115.700 0.021 0.000 2.561 324 S HA 0.145 4.610 4.470 -0.007 0.000 0.294 324 S C 1.277 175.871 174.600 -0.010 0.000 1.294 324 S CA 0.872 59.085 58.200 0.023 0.000 1.055 324 S CB 0.298 63.518 63.200 0.033 0.000 0.819 324 S HN 0.933 nan 8.310 nan 0.000 0.503 325 G N 1.835 110.616 108.800 -0.032 0.000 2.176 325 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.253 325 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.253 325 G C 0.253 175.098 174.900 -0.092 0.000 0.979 325 G CA 0.226 45.291 45.100 -0.057 0.000 0.641 325 G HN 1.266 nan 8.290 nan 0.000 0.530 326 S N -0.161 115.471 115.700 -0.114 0.000 2.589 326 S HA 0.682 5.147 4.470 -0.007 0.000 0.265 326 S C 1.828 176.285 174.600 -0.239 0.000 1.342 326 S CA 0.532 58.638 58.200 -0.157 0.000 1.005 326 S CB 1.632 64.729 63.200 -0.172 0.000 0.909 326 S HN 1.713 nan 8.310 nan 0.000 0.555 327 A N 1.563 124.231 122.820 -0.254 0.000 1.933 327 A HA 0.030 4.345 4.320 -0.007 0.000 0.218 327 A C 2.172 179.416 177.584 -0.568 0.000 1.175 327 A CA 1.502 53.359 52.037 -0.301 0.000 0.628 327 A CB -1.239 17.673 19.000 -0.147 0.000 0.814 327 A HN 0.793 nan 8.150 nan 0.000 0.444 328 V N 0.198 119.636 119.914 -0.792 0.000 2.295 328 V HA -0.260 3.855 4.120 -0.007 0.000 0.246 328 V C 2.585 178.208 176.094 -0.784 0.000 1.049 328 V CA 2.204 63.892 62.300 -1.018 0.000 1.024 328 V CB -0.786 30.361 31.823 -1.125 0.000 0.648 328 V HN 0.542 nan 8.190 nan 0.000 0.447 329 R N 0.117 120.251 120.500 -0.610 0.000 2.193 329 R HA -0.079 4.256 4.340 -0.007 0.000 0.229 329 R C 2.342 178.122 176.300 -0.867 0.000 1.110 329 R CA 1.226 56.923 56.100 -0.671 0.000 0.988 329 R CB -0.605 29.465 30.300 -0.383 0.000 0.871 329 R HN 0.601 nan 8.270 nan 0.000 0.458 330 G N 0.781 109.249 108.800 -0.554 0.000 2.396 330 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.214 330 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.214 330 G C 1.504 176.192 174.900 -0.353 0.000 1.166 330 G CA 0.784 45.639 45.100 -0.408 0.000 0.793 330 G HN 0.272 nan 8.290 nan 0.000 0.533 331 V N -1.356 118.340 119.914 -0.364 0.000 2.809 331 V HA 0.066 4.182 4.120 -0.007 0.000 0.256 331 V C 2.439 178.374 176.094 -0.265 0.000 1.080 331 V CA 0.972 63.134 62.300 -0.230 0.000 1.102 331 V CB -0.298 31.421 31.823 -0.173 0.000 0.705 331 V HN 0.161 nan 8.190 nan 0.000 0.475 332 I N 0.301 120.626 120.570 -0.408 0.000 2.429 332 I HA 0.074 4.240 4.170 -0.007 0.000 0.247 332 I C 2.184 178.106 176.117 -0.325 0.000 1.099 332 I CA 1.788 62.816 61.300 -0.452 0.000 1.422 332 I CB -0.239 37.545 38.000 -0.360 0.000 1.112 332 I HN 0.623 nan 8.210 nan 0.000 0.430 333 Y N -3.923 116.238 120.300 -0.232 0.000 2.450 333 Y HA 0.403 4.948 4.550 -0.007 0.000 0.279 333 Y C 1.632 177.450 175.900 -0.136 0.000 1.106 333 Y CA -0.374 57.607 58.100 -0.199 0.000 1.143 333 Y CB -0.806 37.556 38.460 -0.163 0.000 1.328 333 Y HN -0.155 nan 8.280 nan 0.000 0.553 334 N N 1.352 119.787 118.700 -0.442 0.000 2.135 334 N HA -0.057 4.679 4.740 -0.007 0.000 0.186 334 N C -0.277 175.166 175.510 -0.111 0.000 1.027 334 N CA 0.946 53.879 53.050 -0.196 0.000 0.849 334 N CB -0.477 37.846 38.487 -0.274 0.000 1.002 334 N HN 0.308 nan 8.380 nan 0.000 0.425 335 N N 0.422 119.036 118.700 -0.143 0.000 2.441 335 N HA -0.054 4.682 4.740 -0.007 0.000 0.251 335 N C 1.066 176.554 175.510 -0.036 0.000 1.242 335 N CA 0.164 53.167 53.050 -0.077 0.000 0.898 335 N CB 0.746 39.188 38.487 -0.075 0.000 1.100 335 N HN 0.002 nan 8.380 nan 0.000 0.443 336 S N 0.951 116.645 115.700 -0.011 0.000 2.399 336 S HA -0.136 4.330 4.470 -0.007 0.000 0.231 336 S C 0.932 175.542 174.600 0.017 0.000 1.022 336 S CA 0.978 59.184 58.200 0.011 0.000 0.983 336 S CB -0.246 62.963 63.200 0.015 0.000 0.803 336 S HN 0.712 nan 8.310 nan 0.000 0.480 337 N N 1.365 120.070 118.700 0.007 0.000 2.376 337 N HA 0.084 4.820 4.740 -0.007 0.000 0.249 337 N C 0.016 175.528 175.510 0.003 0.000 1.140 337 N CA 0.134 53.191 53.050 0.011 0.000 0.870 337 N CB -0.147 38.352 38.487 0.020 0.000 1.124 337 N HN 0.390 nan 8.380 nan 0.000 0.505 338 S N -1.183 114.509 115.700 -0.013 0.000 2.655 338 S HA 0.261 4.727 4.470 -0.007 0.000 0.265 338 S C 1.491 176.085 174.600 -0.010 0.000 1.240 338 S CA -0.631 57.541 58.200 -0.046 0.000 0.986 338 S CB 0.929 64.067 63.200 -0.104 0.000 0.985 338 S HN -0.108 nan 8.310 nan 0.000 0.562 339 V N 1.320 121.197 119.914 -0.061 0.000 2.295 339 V HA -0.135 3.981 4.120 -0.007 0.000 0.246 339 V C 2.996 179.260 176.094 0.283 0.000 1.049 339 V CA 2.325 64.664 62.300 0.066 0.000 1.024 339 V CB -1.837 29.880 31.823 -0.177 0.000 0.648 339 V HN 1.000 nan 8.190 nan 0.000 0.447 340 A N -0.470 122.335 122.820 -0.025 0.000 1.930 340 A HA -0.187 4.129 4.320 -0.007 0.000 0.217 340 A C 2.300 180.145 177.584 0.435 0.000 1.175 340 A CA 1.807 53.917 52.037 0.122 0.000 0.627 340 A CB -0.336 18.508 19.000 -0.260 0.000 0.815 340 A HN 0.548 nan 8.150 nan 0.000 0.443 341 K N -1.188 119.339 120.400 0.211 0.000 2.186 341 K HA 0.003 4.319 4.320 -0.007 0.000 0.202 341 K C 2.000 178.718 176.600 0.197 0.000 1.052 341 K CA 1.195 57.598 56.287 0.193 0.000 0.965 341 K CB -0.168 32.386 32.500 0.091 0.000 0.746 341 K HN 0.402 nan 8.250 nan 0.000 0.457 342 T N 0.631 115.268 114.554 0.139 0.000 2.684 342 T HA -0.166 4.180 4.350 -0.007 0.000 0.267 342 T C 1.489 176.217 174.700 0.048 0.000 1.036 342 T CA 1.481 63.589 62.100 0.014 0.000 1.148 342 T CB -0.321 68.422 68.868 -0.207 0.000 0.863 342 T HN 0.239 nan 8.240 nan 0.000 0.436 343 Y N -0.015 120.465 120.300 0.299 0.000 2.516 343 Y HA 0.155 4.700 4.550 -0.007 0.000 0.291 343 Y C 1.892 177.945 175.900 0.255 0.000 1.131 343 Y CA -0.048 58.185 58.100 0.223 0.000 1.281 343 Y CB -0.044 38.516 38.460 0.166 0.000 1.013 343 Y HN 0.103 nan 8.280 nan 0.000 0.554 344 L N -0.311 121.160 121.223 0.414 0.000 2.375 344 L HA 0.046 4.381 4.340 -0.007 0.000 0.215 344 L C 0.213 177.226 176.870 0.239 0.000 1.108 344 L CA 0.831 55.862 54.840 0.318 0.000 0.830 344 L CB -0.688 41.581 42.059 0.351 0.000 0.959 344 L HN 0.096 nan 8.230 nan 0.000 0.457 345 N N -0.268 118.566 118.700 0.223 0.000 2.472 345 N HA 0.285 5.021 4.740 -0.007 0.000 0.289 345 N C -2.450 173.152 175.510 0.153 0.000 1.156 345 N CA -1.641 51.504 53.050 0.158 0.000 0.940 345 N CB 1.208 39.767 38.487 0.119 0.000 1.200 345 N HN -0.120 nan 8.380 nan 0.000 0.511 346 P HA 0.013 nan 4.420 nan 0.000 0.269 346 P C -2.294 174.970 177.300 -0.061 0.000 1.217 346 P CA -0.654 62.457 63.100 0.019 0.000 0.783 346 P CB 0.003 31.705 31.700 0.004 0.000 0.898 347 P HA 0.109 nan 4.420 nan 0.000 0.249 347 P C 0.077 177.180 177.300 -0.329 0.000 1.544 347 P CA 0.365 63.305 63.100 -0.267 0.000 0.932 347 P CB -0.235 31.279 31.700 -0.310 0.000 1.524 348 Y N -0.310 120.026 120.300 0.060 0.000 2.472 348 Y HA 0.068 4.614 4.550 -0.007 0.000 0.288 348 Y C 1.530 177.486 175.900 0.094 0.000 1.154 348 Y CA 0.137 58.291 58.100 0.089 0.000 1.238 348 Y CB -0.355 38.202 38.460 0.163 0.000 1.287 348 Y HN -0.211 nan 8.280 nan 0.000 0.524 349 S N 0.902 116.774 115.700 0.287 0.000 3.550 349 S HA -0.143 4.323 4.470 -0.007 0.000 0.372 349 S C 0.083 174.839 174.600 0.259 0.000 0.966 349 S CA 0.137 58.483 58.200 0.243 0.000 1.229 349 S CB -2.439 60.891 63.200 0.216 0.000 0.917 349 S HN 0.379 nan 8.310 nan 0.000 0.496 350 V N -1.274 118.762 119.914 0.204 0.000 3.376 350 V HA 0.281 4.397 4.120 -0.007 0.000 0.303 350 V C 1.045 177.215 176.094 0.127 0.000 1.100 350 V CA 0.303 62.661 62.300 0.098 0.000 1.126 350 V CB 0.633 32.412 31.823 -0.074 0.000 1.085 350 V HN 0.325 nan 8.190 nan 0.000 0.480 351 D N 0.668 121.133 120.400 0.109 0.000 2.369 351 D HA 0.500 5.136 4.640 -0.007 0.000 0.211 351 D C 0.574 177.025 176.300 0.251 0.000 1.077 351 D CA 1.171 55.267 54.000 0.160 0.000 0.842 351 D CB 0.670 41.495 40.800 0.042 0.000 0.947 351 D HN 1.170 nan 8.370 nan 0.000 0.509 352 G N -0.522 108.338 108.800 0.099 0.000 2.322 352 G HA2 0.368 4.324 3.960 -0.007 0.000 0.295 352 G HA3 0.368 4.324 3.960 -0.007 0.000 0.295 352 G C -2.089 172.795 174.900 -0.026 0.000 1.369 352 G CA -1.188 44.004 45.100 0.154 0.000 0.821 352 G HN 0.022 nan 8.290 nan 0.000 0.536 353 W N -0.283 121.130 121.300 0.190 0.000 2.936 353 W HA 0.771 5.428 4.660 -0.006 0.000 0.338 353 W C 0.052 176.543 176.519 -0.046 0.000 1.121 353 W CA -0.934 56.499 57.345 0.146 0.000 1.209 353 W CB 2.107 31.771 29.460 0.339 0.000 1.420 353 W HN 0.396 nan 8.180 nan 0.000 0.516 354 R N 3.128 123.722 120.500 0.157 0.000 2.246 354 R HA 0.400 4.735 4.340 -0.007 0.000 0.332 354 R C -1.038 175.166 176.300 -0.160 0.000 0.974 354 R CA -0.600 55.414 56.100 -0.144 0.000 0.837 354 R CB 0.479 30.632 30.300 -0.245 0.000 1.145 354 R HN 0.690 nan 8.270 nan 0.000 0.467 355 L N 4.331 125.314 121.223 -0.399 0.000 2.385 355 L HA 0.146 4.482 4.340 -0.007 0.000 0.285 355 L C 0.510 177.184 176.870 -0.326 0.000 1.125 355 L CA -0.399 54.136 54.840 -0.507 0.000 0.890 355 L CB 0.122 41.532 42.059 -1.082 0.000 1.251 355 L HN 0.457 nan 8.230 nan 0.000 0.445 356 D N 3.478 123.792 120.400 -0.143 0.000 2.424 356 D HA 0.286 4.921 4.640 -0.007 0.000 0.244 356 D C 1.026 177.390 176.300 0.107 0.000 1.134 356 D CA 0.463 54.485 54.000 0.036 0.000 0.881 356 D CB 1.009 41.900 40.800 0.152 0.000 1.191 356 D HN 0.691 nan 8.370 nan 0.000 0.445 357 A N 2.934 125.893 122.820 0.231 0.000 2.715 357 A HA -0.208 4.107 4.320 -0.007 0.000 0.301 357 A C 1.763 179.623 177.584 0.460 0.000 1.515 357 A CA 1.388 53.726 52.037 0.502 0.000 0.816 357 A CB -2.098 17.272 19.000 0.617 0.000 1.004 357 A HN 0.902 nan 8.150 nan 0.000 0.483 358 A N -0.411 122.519 122.820 0.185 0.000 2.024 358 A HA -0.158 4.158 4.320 -0.007 0.000 0.220 358 A C 2.026 179.796 177.584 0.311 0.000 1.164 358 A CA 1.942 54.109 52.037 0.217 0.000 0.643 358 A CB -0.441 18.286 19.000 -0.454 0.000 0.806 358 A HN 1.314 nan 8.150 nan 0.000 0.451 359 Q N -1.805 117.994 119.800 -0.000 0.000 2.291 359 Q HA -0.168 4.168 4.340 -0.007 0.000 0.205 359 Q C 1.432 177.389 176.000 -0.072 0.000 0.970 359 Q CA 1.660 57.373 55.803 -0.150 0.000 0.876 359 Q CB -0.472 28.080 28.738 -0.310 0.000 0.935 359 Q HN 0.751 nan 8.270 nan 0.000 0.455 360 Y N 0.671 121.143 120.300 0.288 0.000 2.436 360 Y HA 0.168 4.713 4.550 -0.007 0.000 0.288 360 Y C 1.047 177.064 175.900 0.195 0.000 1.112 360 Y CA -0.441 57.810 58.100 0.252 0.000 1.220 360 Y CB 0.275 38.909 38.460 0.291 0.000 1.073 360 Y HN -0.173 nan 8.280 nan 0.000 0.552 361 V N 3.188 123.284 119.914 0.303 0.000 2.717 361 V HA -0.159 3.957 4.120 -0.007 0.000 0.302 361 V C 0.024 176.056 176.094 -0.102 0.000 1.097 361 V CA 0.981 63.277 62.300 -0.007 0.000 1.262 361 V CB -0.501 31.098 31.823 -0.374 0.000 0.846 361 V HN 0.372 nan 8.190 nan 0.000 0.485 362 D N 2.527 122.912 120.400 -0.024 0.000 2.851 362 D HA 0.734 5.370 4.640 -0.007 0.000 0.339 362 D C -0.672 175.712 176.300 0.141 0.000 1.347 362 D CA 0.220 54.233 54.000 0.023 0.000 0.888 362 D CB 2.029 42.889 40.800 0.100 0.000 1.431 362 D HN 0.639 nan 8.370 nan 0.000 0.509 363 A N -0.250 122.640 122.820 0.117 0.000 2.322 363 A HA 0.659 4.974 4.320 -0.007 0.000 0.327 363 A C 0.094 177.738 177.584 0.100 0.000 1.134 363 A CA 0.029 52.138 52.037 0.119 0.000 0.831 363 A CB 0.476 19.528 19.000 0.086 0.000 1.288 363 A HN 0.755 nan 8.150 nan 0.000 0.472 364 N N -0.427 118.318 118.700 0.074 0.000 2.681 364 N HA -0.255 4.480 4.740 -0.007 0.000 0.250 364 N C 0.856 176.418 175.510 0.087 0.000 1.133 364 N CA 1.261 54.351 53.050 0.068 0.000 0.732 364 N CB -0.932 37.599 38.487 0.074 0.000 1.107 364 N HN 2.034 nan 8.380 nan 0.000 0.559 365 G N -1.548 107.316 108.800 0.107 0.000 2.159 365 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.256 365 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.256 365 G C 0.099 175.121 174.900 0.203 0.000 0.977 365 G CA 0.237 45.428 45.100 0.151 0.000 0.652 365 G HN 0.459 nan 8.290 nan 0.000 0.531 366 N N -0.029 118.775 118.700 0.173 0.000 2.381 366 N HA 0.182 4.917 4.740 -0.007 0.000 0.254 366 N C 0.911 176.539 175.510 0.198 0.000 1.264 366 N CA -0.104 53.048 53.050 0.170 0.000 0.942 366 N CB 0.108 38.674 38.487 0.132 0.000 1.190 366 N HN 0.356 nan 8.380 nan 0.000 0.495 367 N N -0.153 118.668 118.700 0.201 0.000 2.314 367 N HA 0.093 4.829 4.740 -0.007 0.000 0.200 367 N C 0.902 176.562 175.510 0.249 0.000 1.135 367 N CA -0.089 53.127 53.050 0.277 0.000 0.835 367 N CB 0.279 38.934 38.487 0.281 0.000 0.989 367 N HN 0.681 nan 8.380 nan 0.000 0.478 368 G N 0.603 109.508 108.800 0.175 0.000 2.553 368 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.242 368 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.242 368 G C 0.239 175.210 174.900 0.120 0.000 1.277 368 G CA -0.211 44.969 45.100 0.133 0.000 0.910 368 G HN 0.178 nan 8.290 nan 0.000 0.576 369 S N -0.020 115.774 115.700 0.157 0.000 3.473 369 S HA -0.183 4.283 4.470 -0.007 0.000 0.339 369 S C 0.265 174.909 174.600 0.073 0.000 1.148 369 S CA 3.130 61.430 58.200 0.167 0.000 0.969 369 S CB -1.559 61.761 63.200 0.201 0.000 0.936 369 S HN 1.807 nan 8.310 nan 0.000 0.530 370 D N -2.041 118.386 120.400 0.044 0.000 2.714 370 D HA 0.648 5.284 4.640 -0.007 0.000 0.278 370 D C 1.124 177.488 176.300 0.106 0.000 1.102 370 D CA -0.645 53.393 54.000 0.064 0.000 1.108 370 D CB 0.105 40.937 40.800 0.054 0.000 1.444 370 D HN -0.087 nan 8.370 nan 0.000 0.568 371 V N -0.180 119.781 119.914 0.079 0.000 2.287 371 V HA -0.247 3.869 4.120 -0.007 0.000 0.248 371 V C 2.254 178.381 176.094 0.055 0.000 1.053 371 V CA 2.664 65.007 62.300 0.072 0.000 1.027 371 V CB -1.014 30.824 31.823 0.025 0.000 0.646 371 V HN 0.738 nan 8.190 nan 0.000 0.447 372 T N 0.255 114.826 114.554 0.027 0.000 2.720 372 T HA -0.236 4.109 4.350 -0.007 0.000 0.268 372 T C 1.933 176.605 174.700 -0.046 0.000 1.037 372 T CA 1.739 63.841 62.100 0.003 0.000 1.144 372 T CB -0.544 68.331 68.868 0.012 0.000 0.864 372 T HN 0.582 nan 8.240 nan 0.000 0.444 373 N N 0.860 119.522 118.700 -0.063 0.000 2.069 373 N HA -0.194 4.542 4.740 -0.007 0.000 0.191 373 N C 1.678 177.108 175.510 -0.133 0.000 1.031 373 N CA 1.707 54.675 53.050 -0.137 0.000 0.852 373 N CB -0.263 38.184 38.487 -0.065 0.000 1.018 373 N HN 0.566 nan 8.380 nan 0.000 0.423 374 H N 0.178 119.265 119.070 0.029 0.000 2.428 374 H HA -0.006 4.546 4.556 -0.007 0.000 0.296 374 H C 2.239 177.572 175.328 0.009 0.000 1.062 374 H CA 1.357 57.414 56.048 0.015 0.000 1.350 374 H CB 0.005 29.672 29.762 -0.158 0.000 1.403 374 H HN 0.395 nan 8.280 nan 0.000 0.533 375 Q N 1.012 120.859 119.800 0.079 0.000 2.084 375 Q HA -0.155 4.181 4.340 -0.007 0.000 0.202 375 Q C 2.036 178.044 176.000 0.013 0.000 0.978 375 Q CA 1.535 57.365 55.803 0.044 0.000 0.844 375 Q CB -0.045 28.708 28.738 0.026 0.000 0.898 375 Q HN 0.530 nan 8.270 nan 0.000 0.426 376 I N -0.472 120.045 120.570 -0.088 0.000 2.179 376 I HA -0.266 3.900 4.170 -0.007 0.000 0.242 376 I C 1.742 177.700 176.117 -0.266 0.000 1.088 376 I CA 1.377 62.538 61.300 -0.232 0.000 1.357 376 I CB -0.353 37.333 38.000 -0.524 0.000 1.051 376 I HN 0.336 nan 8.210 nan 0.000 0.409 377 W N 0.382 121.688 121.300 0.011 0.000 2.611 377 W HA -0.108 4.548 4.660 -0.007 0.000 0.251 377 W C 2.593 179.193 176.519 0.135 0.000 1.265 377 W CA 0.125 57.531 57.345 0.101 0.000 1.295 377 W CB -0.120 29.489 29.460 0.249 0.000 1.129 377 W HN 0.011 nan 8.180 nan 0.000 0.630 378 S N 0.007 115.856 115.700 0.248 0.000 2.406 378 S HA -0.108 4.358 4.470 -0.007 0.000 0.224 378 S C 1.408 176.085 174.600 0.128 0.000 1.030 378 S CA 0.929 59.231 58.200 0.169 0.000 0.958 378 S CB -0.153 63.106 63.200 0.099 0.000 0.811 378 S HN 0.349 nan 8.310 nan 0.000 0.489 379 E N 0.441 120.688 120.200 0.078 0.000 2.152 379 E HA -0.061 4.285 4.350 -0.007 0.000 0.192 379 E C 1.647 178.222 176.600 -0.042 0.000 0.983 379 E CA 0.654 57.097 56.400 0.072 0.000 0.818 379 E CB -0.200 29.606 29.700 0.176 0.000 0.758 379 E HN 0.460 nan 8.360 nan 0.000 0.467 380 F N 2.243 121.958 119.950 -0.392 0.000 2.095 380 F HA -0.195 4.328 4.527 -0.007 0.000 0.298 380 F C 2.492 178.291 175.800 -0.002 0.000 1.104 380 F CA 1.627 59.369 58.000 -0.430 0.000 1.232 380 F CB 0.019 38.941 39.000 -0.131 0.000 0.987 380 F HN -0.207 nan 8.300 nan 0.000 0.475 381 R N 0.277 120.931 120.500 0.257 0.000 2.081 381 R HA -0.177 4.159 4.340 -0.007 0.000 0.235 381 R C 1.983 178.336 176.300 0.088 0.000 1.131 381 R CA 1.739 57.962 56.100 0.205 0.000 0.960 381 R CB -0.380 30.076 30.300 0.259 0.000 0.856 381 R HN 0.308 nan 8.270 nan 0.000 0.436 382 N N 0.630 119.375 118.700 0.075 0.000 2.166 382 N HA -0.143 4.593 4.740 -0.007 0.000 0.186 382 N C 1.591 177.124 175.510 0.039 0.000 1.019 382 N CA 1.428 54.516 53.050 0.064 0.000 0.856 382 N CB -0.374 38.156 38.487 0.071 0.000 0.993 382 N HN 0.284 nan 8.380 nan 0.000 0.426 383 A N 1.067 123.891 122.820 0.007 0.000 1.858 383 A HA -0.071 4.245 4.320 -0.007 0.000 0.216 383 A C 2.543 180.101 177.584 -0.044 0.000 1.190 383 A CA 1.386 53.421 52.037 -0.004 0.000 0.617 383 A CB -0.952 18.064 19.000 0.027 0.000 0.827 383 A HN 0.067 nan 8.150 nan 0.000 0.443 384 V N 0.179 120.005 119.914 -0.147 0.000 2.214 384 V HA -0.270 3.846 4.120 -0.007 0.000 0.244 384 V C 2.455 178.583 176.094 0.056 0.000 1.045 384 V CA 2.508 64.776 62.300 -0.054 0.000 0.993 384 V CB -0.737 31.041 31.823 -0.074 0.000 0.633 384 V HN 0.477 nan 8.190 nan 0.000 0.449 385 K N 0.858 121.302 120.400 0.074 0.000 2.293 385 K HA -0.141 4.174 4.320 -0.007 0.000 0.204 385 K C 1.898 178.545 176.600 0.078 0.000 1.045 385 K CA 1.250 57.593 56.287 0.094 0.000 0.933 385 K CB -1.135 31.428 32.500 0.105 0.000 0.736 385 K HN 0.579 nan 8.250 nan 0.000 0.463 386 G N -0.579 108.258 108.800 0.063 0.000 2.403 386 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.216 386 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.216 386 G C 1.469 176.406 174.900 0.062 0.000 1.154 386 G CA 0.633 45.768 45.100 0.058 0.000 0.784 386 G HN 0.183 nan 8.290 nan 0.000 0.538 387 V N 0.476 120.433 119.914 0.072 0.000 2.535 387 V HA 0.086 4.202 4.120 -0.007 0.000 0.246 387 V C 0.643 176.793 176.094 0.094 0.000 1.045 387 V CA 1.430 63.780 62.300 0.084 0.000 1.058 387 V CB -0.262 31.622 31.823 0.102 0.000 0.689 387 V HN 0.494 nan 8.190 nan 0.000 0.461 388 N N -0.946 117.818 118.700 0.108 0.000 2.812 388 N HA 0.037 4.773 4.740 -0.007 0.000 0.262 388 N C 0.668 176.253 175.510 0.125 0.000 1.241 388 N CA 0.517 53.637 53.050 0.117 0.000 0.854 388 N CB 1.365 39.936 38.487 0.140 0.000 1.506 388 N HN 0.037 nan 8.380 nan 0.000 0.576 389 S N 2.086 117.848 115.700 0.104 0.000 2.469 389 S HA -0.054 4.412 4.470 -0.007 0.000 0.238 389 S C 0.732 175.395 174.600 0.106 0.000 0.998 389 S CA 0.655 58.913 58.200 0.096 0.000 0.957 389 S CB -0.157 63.086 63.200 0.072 0.000 0.764 389 S HN 0.584 nan 8.310 nan 0.000 0.514 390 N N 1.769 120.558 118.700 0.149 0.000 2.279 390 N HA 0.375 5.110 4.740 -0.007 0.000 0.226 390 N C -0.391 175.339 175.510 0.366 0.000 1.126 390 N CA 0.286 53.468 53.050 0.220 0.000 0.846 390 N CB 0.862 39.510 38.487 0.268 0.000 1.050 390 N HN 0.526 nan 8.380 nan 0.000 0.502 391 A N 0.587 123.570 122.820 0.272 0.000 2.252 391 A HA 0.684 5.000 4.320 -0.007 0.000 0.309 391 A C 0.438 178.178 177.584 0.259 0.000 1.285 391 A CA -0.582 51.649 52.037 0.323 0.000 0.900 391 A CB 0.459 19.622 19.000 0.272 0.000 1.157 391 A HN 0.208 nan 8.150 nan 0.000 0.536 392 A N 2.763 125.743 122.820 0.267 0.000 2.407 392 A HA 0.597 4.913 4.320 -0.007 0.000 0.248 392 A C -0.103 177.581 177.584 0.166 0.000 1.082 392 A CA 0.037 52.120 52.037 0.077 0.000 0.785 392 A CB -0.062 18.865 19.000 -0.122 0.000 1.020 392 A HN 0.799 nan 8.150 nan 0.000 0.489 393 I N 2.711 123.349 120.570 0.113 0.000 2.476 393 I HA 0.291 4.457 4.170 -0.007 0.000 0.281 393 I C -0.991 175.094 176.117 -0.054 0.000 1.040 393 I CA 0.117 61.496 61.300 0.131 0.000 1.094 393 I CB 1.158 39.319 38.000 0.267 0.000 1.219 393 I HN 0.452 nan 8.210 nan 0.000 0.450 394 I N 5.332 125.782 120.570 -0.201 0.000 2.382 394 I HA 0.450 4.615 4.170 -0.007 0.000 0.286 394 I C 0.730 176.451 176.117 -0.660 0.000 1.002 394 I CA -0.460 60.643 61.300 -0.330 0.000 1.135 394 I CB 1.725 39.558 38.000 -0.278 0.000 1.288 394 I HN 0.546 nan 8.210 nan 0.000 0.448 395 G N 4.388 112.535 108.800 -1.088 0.000 2.448 395 G HA2 0.302 4.258 3.960 -0.007 0.000 0.285 395 G HA3 0.302 4.258 3.960 -0.007 0.000 0.285 395 G C -0.695 173.705 174.900 -0.833 0.000 1.176 395 G CA -0.374 43.639 45.100 -1.812 0.000 0.852 395 G HN 0.678 nan 8.290 nan 0.000 0.530 396 E N -0.107 119.760 120.200 -0.555 0.000 2.227 396 E HA 0.470 4.816 4.350 -0.007 0.000 0.282 396 E C -1.746 174.961 176.600 0.178 0.000 1.015 396 E CA -0.608 55.755 56.400 -0.060 0.000 0.823 396 E CB 0.987 30.738 29.700 0.086 0.000 1.081 396 E HN 0.388 nan 8.360 nan 0.000 0.396 397 Y N 3.903 124.321 120.300 0.196 0.000 2.409 397 Y HA 0.163 4.709 4.550 -0.007 0.000 0.321 397 Y C -1.377 174.779 175.900 0.427 0.000 1.209 397 Y CA -1.065 57.212 58.100 0.296 0.000 1.086 397 Y CB 0.517 39.091 38.460 0.191 0.000 1.320 397 Y HN 0.628 nan 8.280 nan 0.000 0.440 398 W N 2.881 123.921 121.300 -0.433 0.000 3.077 398 W HA 0.424 5.080 4.660 -0.007 0.000 0.266 398 W C 1.136 177.560 176.519 -0.158 0.000 1.300 398 W CA 0.709 57.862 57.345 -0.320 0.000 1.586 398 W CB 0.001 29.127 29.460 -0.558 0.000 1.103 398 W HN 0.704 nan 8.180 nan 0.000 0.652 399 G N -0.029 108.607 108.800 -0.273 0.000 3.099 399 G HA2 0.088 4.044 3.960 -0.007 0.000 0.151 399 G HA3 0.088 4.044 3.960 -0.007 0.000 0.151 399 G C -0.569 174.583 174.900 0.420 0.000 1.265 399 G CA -0.580 44.563 45.100 0.071 0.000 0.981 399 G HN -0.136 nan 8.290 nan 0.000 0.601 400 N N 1.045 120.033 118.700 0.480 0.000 2.402 400 N HA 0.344 5.079 4.740 -0.007 0.000 0.252 400 N C 0.505 176.358 175.510 0.571 0.000 1.118 400 N CA -0.009 53.274 53.050 0.389 0.000 0.945 400 N CB 1.142 39.717 38.487 0.145 0.000 1.147 400 N HN 0.434 nan 8.380 nan 0.000 0.495 401 A N 3.923 127.116 122.820 0.623 0.000 2.503 401 A HA 0.012 4.328 4.320 -0.007 0.000 0.263 401 A C 1.683 179.472 177.584 0.342 0.000 1.360 401 A CA -0.460 51.893 52.037 0.528 0.000 0.969 401 A CB -0.698 18.689 19.000 0.645 0.000 1.000 401 A HN 0.803 nan 8.150 nan 0.000 0.530 402 N N 1.257 119.993 118.700 0.060 0.000 2.166 402 N HA -0.096 4.640 4.740 -0.007 0.000 0.186 402 N C -1.154 174.239 175.510 -0.194 0.000 1.019 402 N CA 1.497 54.472 53.050 -0.124 0.000 0.856 402 N CB -0.560 37.794 38.487 -0.223 0.000 0.993 402 N HN 0.266 nan 8.380 nan 0.000 0.426 403 P HA -0.075 nan 4.420 nan 0.000 0.219 403 P C 0.677 177.508 177.300 -0.782 0.000 1.146 403 P CA 1.062 63.750 63.100 -0.687 0.000 0.808 403 P CB -0.208 30.869 31.700 -1.039 0.000 0.779 404 W N -0.775 120.234 121.300 -0.486 0.000 3.239 404 W HA 0.219 4.874 4.660 -0.007 0.000 0.348 404 W C 0.826 176.929 176.519 -0.693 0.000 1.183 404 W CA 0.773 57.620 57.345 -0.829 0.000 1.819 404 W CB -0.279 27.981 29.460 -1.999 0.000 1.091 404 W HN 0.153 nan 8.180 nan 0.000 0.629 405 T N -4.891 109.536 114.554 -0.212 0.000 3.098 405 T HA 0.199 4.545 4.350 -0.007 0.000 0.256 405 T C 1.656 176.220 174.700 -0.227 0.000 0.921 405 T CA 0.599 62.628 62.100 -0.118 0.000 0.916 405 T CB -0.279 68.667 68.868 0.131 0.000 1.246 405 T HN -0.162 nan 8.240 nan 0.000 0.511 406 A N 1.415 124.093 122.820 -0.236 0.000 2.259 406 A HA 0.103 4.419 4.320 -0.007 0.000 0.212 406 A C 1.747 179.179 177.584 -0.253 0.000 1.178 406 A CA 0.768 52.614 52.037 -0.319 0.000 0.734 406 A CB -0.675 18.178 19.000 -0.245 0.000 0.774 406 A HN 0.675 nan 8.150 nan 0.000 0.481 407 Q N -1.910 117.700 119.800 -0.317 0.000 2.118 407 Q HA 0.273 4.609 4.340 -0.007 0.000 0.219 407 Q C 0.885 176.621 176.000 -0.440 0.000 0.794 407 Q CA 0.136 55.779 55.803 -0.267 0.000 1.035 407 Q CB 0.658 29.281 28.738 -0.192 0.000 1.177 407 Q HN 0.754 nan 8.270 nan 0.000 0.478 408 G N 2.861 111.117 108.800 -0.906 0.000 2.269 408 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.277 408 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.277 408 G C 0.254 174.747 174.900 -0.678 0.000 1.008 408 G CA 1.220 45.313 45.100 -1.678 0.000 0.774 408 G HN 0.703 nan 8.290 nan 0.000 0.511 409 N N -2.273 116.198 118.700 -0.381 0.000 2.159 409 N HA 0.248 4.984 4.740 -0.007 0.000 0.217 409 N C 1.157 176.664 175.510 -0.005 0.000 1.223 409 N CA 0.061 53.037 53.050 -0.122 0.000 0.896 409 N CB 0.352 38.787 38.487 -0.086 0.000 1.064 409 N HN 0.513 nan 8.380 nan 0.000 0.518 410 Q N -0.427 119.358 119.800 -0.026 0.000 1.989 410 Q HA 0.272 4.608 4.340 -0.007 0.000 0.166 410 Q C -0.693 175.497 176.000 0.317 0.000 0.536 410 Q CA -0.457 55.428 55.803 0.137 0.000 0.651 410 Q CB 0.402 29.121 28.738 -0.031 0.000 1.468 410 Q HN 0.158 nan 8.270 nan 0.000 0.350 411 W N 1.569 122.917 121.300 0.079 0.000 2.436 411 W HA 0.306 4.962 4.660 -0.007 0.000 0.347 411 W C 0.462 177.059 176.519 0.130 0.000 1.136 411 W CA -0.857 56.517 57.345 0.049 0.000 1.286 411 W CB 0.018 29.430 29.460 -0.079 0.000 1.253 411 W HN 0.428 nan 8.180 nan 0.000 0.617 412 D N 0.343 120.951 120.400 0.347 0.000 2.213 412 D HA 0.201 4.837 4.640 -0.007 0.000 0.205 412 D C 0.736 177.120 176.300 0.139 0.000 0.961 412 D CA 1.165 55.303 54.000 0.230 0.000 0.853 412 D CB 0.661 41.482 40.800 0.035 0.000 0.967 412 D HN 0.292 nan 8.370 nan 0.000 0.496 413 A N -0.536 122.357 122.820 0.121 0.000 2.806 413 A HA 0.764 5.080 4.320 -0.007 0.000 0.310 413 A C -1.604 176.033 177.584 0.088 0.000 1.169 413 A CA 0.078 52.126 52.037 0.017 0.000 0.621 413 A CB 0.937 19.856 19.000 -0.136 0.000 1.412 413 A HN 0.133 nan 8.150 nan 0.000 0.576 414 A N -0.950 121.851 122.820 -0.031 0.000 2.610 414 A HA 0.736 5.051 4.320 -0.007 0.000 0.291 414 A C -0.216 177.328 177.584 -0.065 0.000 1.086 414 A CA 0.241 52.290 52.037 0.020 0.000 0.677 414 A CB 0.243 19.426 19.000 0.304 0.000 1.278 414 A HN 2.179 nan 8.150 nan 0.000 0.414 415 T N 0.104 114.642 114.554 -0.027 0.000 2.754 415 T HA 0.145 4.491 4.350 -0.007 0.000 0.282 415 T C 0.234 174.855 174.700 -0.132 0.000 0.923 415 T CA -0.053 61.999 62.100 -0.081 0.000 1.164 415 T CB -0.280 68.606 68.868 0.030 0.000 0.873 415 T HN 0.526 nan 8.240 nan 0.000 0.537 416 N N 2.565 121.071 118.700 -0.323 0.000 3.115 416 N HA 0.132 4.868 4.740 -0.007 0.000 0.305 416 N C 0.371 175.749 175.510 -0.220 0.000 1.305 416 N CA -0.838 52.095 53.050 -0.196 0.000 1.154 416 N CB -1.042 37.333 38.487 -0.186 0.000 1.454 416 N HN 0.677 nan 8.380 nan 0.000 0.551 417 F N -0.136 119.706 119.950 -0.180 0.000 2.069 417 F HA -0.171 4.352 4.527 -0.007 0.000 0.298 417 F C 2.169 178.073 175.800 0.173 0.000 1.113 417 F CA 1.333 59.260 58.000 -0.121 0.000 1.214 417 F CB -0.194 38.692 39.000 -0.189 0.000 0.978 417 F HN 0.276 nan 8.300 nan 0.000 0.474 418 D N -0.740 119.941 120.400 0.467 0.000 2.224 418 D HA -0.049 4.587 4.640 -0.007 0.000 0.205 418 D C 2.243 178.838 176.300 0.492 0.000 0.965 418 D CA 1.272 55.571 54.000 0.497 0.000 0.852 418 D CB -0.307 40.755 40.800 0.437 0.000 0.947 418 D HN 0.211 nan 8.370 nan 0.000 0.494 419 G N -2.152 106.871 108.800 0.371 0.000 2.986 419 G HA2 0.062 4.018 3.960 -0.007 0.000 0.213 419 G HA3 0.062 4.018 3.960 -0.007 0.000 0.213 419 G C 0.738 175.792 174.900 0.255 0.000 1.156 419 G CA 0.012 45.316 45.100 0.340 0.000 0.763 419 G HN 0.335 nan 8.290 nan 0.000 0.547 420 F N -0.158 119.791 119.950 -0.002 0.000 1.964 420 F HA 0.148 4.671 4.527 -0.007 0.000 0.248 420 F C 2.415 178.173 175.800 -0.069 0.000 1.051 420 F CA 1.101 59.065 58.000 -0.060 0.000 1.221 420 F CB -0.101 38.830 39.000 -0.115 0.000 1.497 420 F HN -0.018 nan 8.300 nan 0.000 0.653 421 T N 0.702 115.240 114.554 -0.027 0.000 2.684 421 T HA -0.233 4.113 4.350 -0.007 0.000 0.267 421 T C 1.612 176.361 174.700 0.082 0.000 1.036 421 T CA 2.129 64.211 62.100 -0.030 0.000 1.148 421 T CB -0.357 68.474 68.868 -0.061 0.000 0.863 421 T HN 0.207 nan 8.240 nan 0.000 0.436 422 Q N 1.323 121.220 119.800 0.162 0.000 2.016 422 Q HA -0.009 4.327 4.340 -0.007 0.000 0.200 422 Q C -0.570 175.180 176.000 -0.416 0.000 0.978 422 Q CA 1.535 57.344 55.803 0.009 0.000 0.833 422 Q CB -1.089 27.738 28.738 0.148 0.000 0.895 422 Q HN 0.356 nan 8.270 nan 0.000 0.427 423 P HA -0.153 nan 4.420 nan 0.000 0.216 423 P C 1.224 178.365 177.300 -0.265 0.000 1.150 423 P CA 1.268 63.729 63.100 -1.065 0.000 0.837 423 P CB -0.012 30.875 31.700 -1.354 0.000 0.786 424 V N 0.538 120.340 119.914 -0.187 0.000 2.261 424 V HA -0.207 3.909 4.120 -0.007 0.000 0.246 424 V C 3.049 179.147 176.094 0.007 0.000 1.047 424 V CA 2.416 64.664 62.300 -0.087 0.000 1.015 424 V CB -1.600 30.054 31.823 -0.281 0.000 0.642 424 V HN 0.243 nan 8.190 nan 0.000 0.446 425 S N -0.343 115.376 115.700 0.030 0.000 2.359 425 S HA -0.284 4.182 4.470 -0.007 0.000 0.223 425 S C 1.977 176.550 174.600 -0.044 0.000 1.039 425 S CA 2.211 60.450 58.200 0.064 0.000 1.042 425 S CB -0.346 62.907 63.200 0.088 0.000 0.915 425 S HN 0.724 nan 8.310 nan 0.000 0.439 426 E N -1.093 119.059 120.200 -0.080 0.000 2.153 426 E HA -0.167 4.179 4.350 -0.007 0.000 0.194 426 E C 1.748 178.335 176.600 -0.023 0.000 0.988 426 E CA 1.170 57.535 56.400 -0.059 0.000 0.811 426 E CB -0.234 29.430 29.700 -0.060 0.000 0.746 426 E HN 0.785 nan 8.360 nan 0.000 0.466 427 W N 1.411 122.540 121.300 -0.285 0.000 2.441 427 W HA -0.012 4.643 4.660 -0.007 0.000 0.302 427 W C 1.786 178.124 176.519 -0.301 0.000 1.191 427 W CA 0.960 58.066 57.345 -0.399 0.000 1.327 427 W CB -0.196 28.693 29.460 -0.951 0.000 1.128 427 W HN -0.117 nan 8.180 nan 0.000 0.522 428 I N -0.125 120.231 120.570 -0.356 0.000 2.339 428 I HA -0.168 3.998 4.170 -0.007 0.000 0.245 428 I C 2.392 178.373 176.117 -0.225 0.000 1.096 428 I CA 1.857 62.939 61.300 -0.363 0.000 1.408 428 I CB -0.919 37.046 38.000 -0.058 0.000 1.092 428 I HN 0.045 nan 8.210 nan 0.000 0.423 429 T N -2.357 112.062 114.554 -0.225 0.000 3.044 429 T HA 0.245 4.591 4.350 -0.007 0.000 0.250 429 T C 1.562 176.158 174.700 -0.174 0.000 1.081 429 T CA 0.514 62.458 62.100 -0.261 0.000 1.040 429 T CB 0.528 69.152 68.868 -0.407 0.000 0.962 429 T HN 0.497 nan 8.240 nan 0.000 0.506 430 G N 1.706 110.425 108.800 -0.135 0.000 2.153 430 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.252 430 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.252 430 G C -0.104 174.755 174.900 -0.067 0.000 0.994 430 G CA 0.375 45.424 45.100 -0.085 0.000 0.698 430 G HN 0.672 nan 8.290 nan 0.000 0.521 431 K N 0.350 120.701 120.400 -0.081 0.000 2.444 431 K HA 0.514 4.830 4.320 -0.007 0.000 0.252 431 K C -0.162 176.406 176.600 -0.053 0.000 0.993 431 K CA -0.449 55.802 56.287 -0.060 0.000 0.847 431 K CB 1.851 34.309 32.500 -0.070 0.000 1.340 431 K HN 0.261 nan 8.250 nan 0.000 0.446 432 D N -0.554 119.816 120.400 -0.051 0.000 2.451 432 D HA 0.003 4.639 4.640 -0.007 0.000 0.259 432 D C 0.980 177.261 176.300 -0.031 0.000 1.201 432 D CA -0.186 53.746 54.000 -0.113 0.000 1.028 432 D CB -0.015 40.678 40.800 -0.179 0.000 1.095 432 D HN 0.543 nan 8.370 nan 0.000 0.539 433 Y N -2.469 117.909 120.300 0.130 0.000 2.632 433 Y HA 0.146 4.692 4.550 -0.007 0.000 0.301 433 Y C 0.945 176.937 175.900 0.154 0.000 1.172 433 Y CA 0.119 58.315 58.100 0.159 0.000 1.328 433 Y CB -0.690 37.913 38.460 0.238 0.000 1.016 433 Y HN 0.121 nan 8.280 nan 0.000 0.529 434 Q N 1.080 121.068 119.800 0.313 0.000 2.179 434 Q HA 0.087 4.423 4.340 -0.007 0.000 0.213 434 Q C -0.187 175.888 176.000 0.125 0.000 0.833 434 Q CA 0.048 56.002 55.803 0.252 0.000 0.990 434 Q CB -0.294 28.585 28.738 0.236 0.000 1.132 434 Q HN 0.799 nan 8.270 nan 0.000 0.493 435 N N 1.319 120.071 118.700 0.088 0.000 2.754 435 N HA -0.136 4.600 4.740 -0.007 0.000 0.248 435 N C -0.969 174.549 175.510 0.014 0.000 1.093 435 N CA 0.004 53.074 53.050 0.033 0.000 0.699 435 N CB -0.208 38.299 38.487 0.033 0.000 1.016 435 N HN 0.205 nan 8.380 nan 0.000 0.552 436 N N 0.115 118.820 118.700 0.009 0.000 2.417 436 N HA 0.175 4.911 4.740 -0.007 0.000 0.300 436 N C -0.675 174.829 175.510 -0.010 0.000 1.102 436 N CA -0.293 52.758 53.050 0.001 0.000 0.886 436 N CB 1.592 40.082 38.487 0.006 0.000 1.203 436 N HN 0.046 nan 8.380 nan 0.000 0.496 437 S N 0.885 116.579 115.700 -0.010 0.000 2.555 437 S HA 0.289 4.755 4.470 -0.007 0.000 0.293 437 S C -0.044 174.555 174.600 -0.002 0.000 1.248 437 S CA -0.277 57.916 58.200 -0.011 0.000 1.096 437 S CB -0.192 63.002 63.200 -0.009 0.000 0.881 437 S HN 0.626 nan 8.310 nan 0.000 0.498 438 A N 3.294 126.112 122.820 -0.002 0.000 2.541 438 A HA 0.582 4.898 4.320 -0.007 0.000 0.285 438 A C -0.354 177.244 177.584 0.024 0.000 1.058 438 A CA -0.583 51.467 52.037 0.022 0.000 0.886 438 A CB 1.214 20.230 19.000 0.027 0.000 1.411 438 A HN 0.560 nan 8.150 nan 0.000 0.403 439 S N 2.055 117.778 115.700 0.039 0.000 2.568 439 S HA 0.918 5.384 4.470 -0.007 0.000 0.302 439 S C -0.405 174.252 174.600 0.093 0.000 1.082 439 S CA -0.509 57.716 58.200 0.041 0.000 1.009 439 S CB 0.795 64.004 63.200 0.014 0.000 1.069 439 S HN 1.382 nan 8.310 nan 0.000 0.500 440 I N 0.724 121.368 120.570 0.124 0.000 2.769 440 I HA 0.682 4.848 4.170 -0.007 0.000 0.298 440 I C -0.063 176.186 176.117 0.219 0.000 1.128 440 I CA -0.938 60.472 61.300 0.183 0.000 1.031 440 I CB 2.091 40.243 38.000 0.254 0.000 1.235 440 I HN 0.619 nan 8.210 nan 0.000 0.423 441 S N 2.277 118.088 115.700 0.185 0.000 2.655 441 S HA 0.308 4.774 4.470 -0.007 0.000 0.265 441 S C 0.914 175.639 174.600 0.207 0.000 1.240 441 S CA 0.072 58.386 58.200 0.190 0.000 0.986 441 S CB 1.163 64.434 63.200 0.119 0.000 0.985 441 S HN 0.753 nan 8.310 nan 0.000 0.562 442 T N 1.765 116.445 114.554 0.209 0.000 2.708 442 T HA -0.126 4.220 4.350 -0.007 0.000 0.266 442 T C 2.256 176.887 174.700 -0.114 0.000 1.037 442 T CA 2.106 64.223 62.100 0.029 0.000 1.146 442 T CB -1.323 67.638 68.868 0.154 0.000 0.865 442 T HN 0.952 nan 8.240 nan 0.000 0.435 443 T N 1.051 115.608 114.554 0.005 0.000 2.665 443 T HA -0.266 4.079 4.350 -0.007 0.000 0.268 443 T C 2.005 176.705 174.700 -0.000 0.000 1.035 443 T CA 1.672 63.779 62.100 0.011 0.000 1.151 443 T CB -0.620 68.281 68.868 0.055 0.000 0.862 443 T HN 0.362 nan 8.240 nan 0.000 0.438 444 Q N -0.200 119.627 119.800 0.045 0.000 2.124 444 Q HA -0.014 4.322 4.340 -0.007 0.000 0.202 444 Q C 1.977 178.039 176.000 0.104 0.000 0.977 444 Q CA 1.430 57.288 55.803 0.091 0.000 0.850 444 Q CB -0.340 28.483 28.738 0.141 0.000 0.901 444 Q HN 0.714 nan 8.270 nan 0.000 0.429 445 F N 0.784 120.607 119.950 -0.212 0.000 2.102 445 F HA -0.219 4.304 4.527 -0.007 0.000 0.298 445 F C 1.801 177.346 175.800 -0.425 0.000 1.105 445 F CA 1.953 59.687 58.000 -0.444 0.000 1.239 445 F CB -0.118 38.233 39.000 -1.081 0.000 0.991 445 F HN 0.178 nan 8.300 nan 0.000 0.474 446 D N -0.735 119.337 120.400 -0.547 0.000 2.144 446 D HA -0.215 4.421 4.640 -0.007 0.000 0.199 446 D C 2.294 178.506 176.300 -0.145 0.000 0.984 446 D CA 1.422 55.180 54.000 -0.403 0.000 0.834 446 D CB -0.199 40.501 40.800 -0.166 0.000 0.955 446 D HN 0.283 nan 8.370 nan 0.000 0.465 447 S N -0.901 114.760 115.700 -0.066 0.000 2.355 447 S HA -0.157 4.309 4.470 -0.007 0.000 0.222 447 S C 1.834 176.450 174.600 0.026 0.000 1.031 447 S CA 1.038 59.238 58.200 -0.000 0.000 0.993 447 S CB -0.782 62.428 63.200 0.016 0.000 0.859 447 S HN 0.566 nan 8.310 nan 0.000 0.453 448 W N 2.223 123.418 121.300 -0.174 0.000 2.304 448 W HA -0.159 4.497 4.660 -0.007 0.000 0.315 448 W C 1.843 178.253 176.519 -0.181 0.000 1.233 448 W CA 1.501 58.753 57.345 -0.154 0.000 1.261 448 W CB -1.095 28.274 29.460 -0.152 0.000 1.150 448 W HN 0.384 nan 8.180 nan 0.000 0.494 449 L N -0.014 121.211 121.223 0.004 0.000 2.046 449 L HA -0.213 4.122 4.340 -0.007 0.000 0.208 449 L C 2.846 179.723 176.870 0.012 0.000 1.077 449 L CA 1.793 56.584 54.840 -0.082 0.000 0.747 449 L CB -1.007 40.816 42.059 -0.394 0.000 0.896 449 L HN -0.093 nan 8.230 nan 0.000 0.432 450 R N 0.204 120.695 120.500 -0.014 0.000 2.075 450 R HA -0.118 4.218 4.340 -0.007 0.000 0.232 450 R C 2.279 178.565 176.300 -0.023 0.000 1.126 450 R CA 1.344 57.436 56.100 -0.013 0.000 0.963 450 R CB -0.394 29.912 30.300 0.010 0.000 0.858 450 R HN 0.395 nan 8.270 nan 0.000 0.435 451 G N -0.514 108.275 108.800 -0.018 0.000 2.408 451 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.217 451 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.217 451 G C 1.434 176.320 174.900 -0.023 0.000 1.150 451 G CA 1.284 46.352 45.100 -0.053 0.000 0.776 451 G HN 0.531 nan 8.290 nan 0.000 0.542 452 T N -1.660 112.935 114.554 0.068 0.000 2.985 452 T HA 0.081 4.427 4.350 -0.007 0.000 0.266 452 T C 2.233 177.039 174.700 0.177 0.000 1.076 452 T CA 0.817 63.000 62.100 0.137 0.000 1.135 452 T CB -0.023 69.021 68.868 0.294 0.000 0.890 452 T HN 0.264 nan 8.240 nan 0.000 0.480 453 R N 1.087 121.666 120.500 0.132 0.000 2.092 453 R HA 0.214 4.550 4.340 -0.007 0.000 0.231 453 R C 2.558 178.917 176.300 0.098 0.000 1.119 453 R CA 1.073 57.247 56.100 0.122 0.000 0.970 453 R CB -0.539 29.759 30.300 -0.005 0.000 0.864 453 R HN 0.482 nan 8.270 nan 0.000 0.440 454 A N 0.504 123.323 122.820 -0.001 0.000 2.209 454 A HA -0.053 4.263 4.320 -0.007 0.000 0.212 454 A C 1.257 178.821 177.584 -0.034 0.000 1.158 454 A CA 0.778 52.777 52.037 -0.064 0.000 0.742 454 A CB -0.256 18.644 19.000 -0.168 0.000 0.790 454 A HN 0.305 nan 8.150 nan 0.000 0.472 455 N N -0.935 117.699 118.700 -0.110 0.000 2.459 455 N HA 0.014 4.750 4.740 -0.007 0.000 0.181 455 N C -0.563 174.709 175.510 -0.396 0.000 1.046 455 N CA 0.790 53.644 53.050 -0.326 0.000 0.904 455 N CB -0.092 38.010 38.487 -0.643 0.000 0.964 455 N HN 0.629 nan 8.380 nan 0.000 0.444 456 Y N -0.568 119.759 120.300 0.045 0.000 2.570 456 Y HA 0.474 5.020 4.550 -0.007 0.000 0.345 456 Y C -2.178 173.664 175.900 -0.097 0.000 1.014 456 Y CA -2.641 55.412 58.100 -0.079 0.000 1.063 456 Y CB 0.883 39.321 38.460 -0.035 0.000 1.272 456 Y HN -0.218 nan 8.280 nan 0.000 0.477 457 P HA 0.062 nan 4.420 nan 0.000 0.269 457 P C 0.509 177.883 177.300 0.123 0.000 1.215 457 P CA 0.307 63.403 63.100 -0.006 0.000 0.780 457 P CB 0.746 32.446 31.700 0.001 0.000 0.898 458 T N 0.752 115.402 114.554 0.159 0.000 2.684 458 T HA -0.195 4.151 4.350 -0.007 0.000 0.267 458 T C 1.425 176.121 174.700 -0.007 0.000 1.036 458 T CA 2.149 64.304 62.100 0.092 0.000 1.148 458 T CB -1.119 67.819 68.868 0.117 0.000 0.863 458 T HN 0.659 nan 8.240 nan 0.000 0.436 459 N N 0.908 119.582 118.700 -0.043 0.000 2.364 459 N HA -0.070 4.665 4.740 -0.007 0.000 0.183 459 N C 1.666 177.079 175.510 -0.161 0.000 1.022 459 N CA 0.631 53.591 53.050 -0.150 0.000 0.883 459 N CB -0.319 38.004 38.487 -0.274 0.000 0.965 459 N HN 0.201 nan 8.380 nan 0.000 0.438 460 V N 1.049 120.919 119.914 -0.074 0.000 2.488 460 V HA -0.158 3.958 4.120 -0.007 0.000 0.246 460 V C 2.531 178.504 176.094 -0.202 0.000 1.046 460 V CA 1.418 63.666 62.300 -0.087 0.000 1.053 460 V CB -0.614 31.228 31.823 0.032 0.000 0.679 460 V HN 0.313 nan 8.190 nan 0.000 0.458 461 Q N -0.113 119.600 119.800 -0.146 0.000 2.061 461 Q HA -0.276 4.060 4.340 -0.007 0.000 0.204 461 Q C 2.286 178.146 176.000 -0.233 0.000 0.984 461 Q CA 1.910 57.601 55.803 -0.186 0.000 0.846 461 Q CB -0.201 28.477 28.738 -0.100 0.000 0.902 461 Q HN 0.694 nan 8.270 nan 0.000 0.421 462 Q N -0.547 119.133 119.800 -0.201 0.000 2.437 462 Q HA -0.029 4.306 4.340 -0.007 0.000 0.210 462 Q C 1.243 177.102 176.000 -0.235 0.000 0.972 462 Q CA 0.916 56.592 55.803 -0.212 0.000 0.903 462 Q CB 0.340 28.972 28.738 -0.175 0.000 0.967 462 Q HN 0.158 nan 8.270 nan 0.000 0.486 463 S N -0.475 115.076 115.700 -0.248 0.000 2.539 463 S HA 0.175 4.640 4.470 -0.007 0.000 0.221 463 S C 0.428 174.870 174.600 -0.264 0.000 0.987 463 S CA -0.221 57.819 58.200 -0.266 0.000 0.929 463 S CB 0.360 63.398 63.200 -0.270 0.000 0.832 463 S HN 0.216 nan 8.310 nan 0.000 0.492 464 M N 1.946 121.376 119.600 -0.285 0.000 2.250 464 M HA 0.148 4.624 4.480 -0.007 0.000 0.337 464 M C 0.100 176.226 176.300 -0.291 0.000 1.161 464 M CA 0.401 55.521 55.300 -0.300 0.000 1.088 464 M CB -0.463 31.939 32.600 -0.329 0.000 1.639 464 M HN 0.255 nan 8.290 nan 0.000 0.447 465 M N 4.565 124.003 119.600 -0.270 0.000 2.383 465 M HA 0.101 4.577 4.480 -0.007 0.000 0.337 465 M C -0.736 175.329 176.300 -0.392 0.000 1.422 465 M CA -0.153 55.002 55.300 -0.242 0.000 1.333 465 M CB -0.288 32.225 32.600 -0.145 0.000 1.488 465 M HN 0.399 nan 8.290 nan 0.000 0.454 466 N N 6.964 125.347 118.700 -0.528 0.000 2.500 466 N HA 0.347 5.083 4.740 -0.007 0.000 0.236 466 N C -1.363 173.686 175.510 -0.769 0.000 1.022 466 N CA -0.020 52.401 53.050 -1.048 0.000 0.935 466 N CB 0.202 37.732 38.487 -1.595 0.000 1.147 466 N HN 0.473 nan 8.380 nan 0.000 0.512 467 F N -1.162 118.620 119.950 -0.281 0.000 2.546 467 F HA 0.540 5.063 4.527 -0.007 0.000 0.320 467 F C 0.722 176.688 175.800 0.277 0.000 1.076 467 F CA -1.139 56.845 58.000 -0.027 0.000 0.928 467 F CB 1.240 40.160 39.000 -0.133 0.000 1.189 467 F HN 0.029 nan 8.300 nan 0.000 0.465 468 L N 0.725 122.229 121.223 0.468 0.000 2.270 468 L HA 0.196 4.532 4.340 -0.007 0.000 0.210 468 L C 0.268 177.371 176.870 0.387 0.000 1.104 468 L CA 0.726 55.758 54.840 0.321 0.000 0.804 468 L CB -0.275 41.810 42.059 0.043 0.000 0.937 468 L HN 0.710 nan 8.230 nan 0.000 0.450 469 S N -0.928 115.013 115.700 0.401 0.000 2.625 469 S HA 0.537 5.002 4.470 -0.007 0.000 0.271 469 S C -1.236 173.187 174.600 -0.294 0.000 1.161 469 S CA -0.861 57.473 58.200 0.224 0.000 0.820 469 S CB 2.370 65.748 63.200 0.297 0.000 1.137 469 S HN 0.340 nan 8.310 nan 0.000 0.470 470 N N -0.148 118.094 118.700 -0.763 0.000 3.116 470 N HA 0.130 4.866 4.740 -0.007 0.000 0.244 470 N C 0.027 174.884 175.510 -1.089 0.000 1.485 470 N CA -0.551 51.584 53.050 -1.526 0.000 0.884 470 N CB -0.075 37.515 38.487 -1.494 0.000 1.415 470 N HN 0.750 nan 8.380 nan 0.000 0.524 471 H N -1.045 117.514 119.070 -0.853 0.000 2.568 471 H HA 0.099 4.651 4.556 -0.007 0.000 0.281 471 H C -0.687 174.610 175.328 -0.052 0.000 1.028 471 H CA 0.979 56.929 56.048 -0.164 0.000 1.199 471 H CB -0.181 29.685 29.762 0.173 0.000 1.352 471 H HN 0.478 nan 8.280 nan 0.000 0.605 472 D N 0.583 120.751 120.400 -0.387 0.000 2.474 472 D HA 0.210 4.846 4.640 -0.007 0.000 0.213 472 D C 1.138 177.475 176.300 0.062 0.000 1.120 472 D CA 0.038 53.955 54.000 -0.138 0.000 0.836 472 D CB 1.161 41.940 40.800 -0.035 0.000 1.019 472 D HN 0.580 nan 8.370 nan 0.000 0.507 473 I N -1.717 118.861 120.570 0.012 0.000 3.002 473 I HA 0.491 4.657 4.170 -0.007 0.000 0.310 473 I C 0.286 176.473 176.117 0.117 0.000 1.087 473 I CA -1.052 60.320 61.300 0.121 0.000 1.017 473 I CB 1.738 39.811 38.000 0.122 0.000 1.226 473 I HN -0.256 nan 8.210 nan 0.000 0.443 474 T N 0.634 115.289 114.554 0.168 0.000 2.906 474 T HA 0.218 4.564 4.350 -0.007 0.000 0.320 474 T C 0.432 175.224 174.700 0.153 0.000 1.088 474 T CA -0.526 61.657 62.100 0.139 0.000 1.120 474 T CB 0.406 69.350 68.868 0.127 0.000 1.000 474 T HN 0.549 nan 8.240 nan 0.000 0.550 475 R N 1.097 121.674 120.500 0.129 0.000 2.594 475 R HA 0.178 4.514 4.340 -0.007 0.000 0.272 475 R C 0.969 177.370 176.300 0.170 0.000 1.074 475 R CA -0.347 55.847 56.100 0.156 0.000 1.105 475 R CB 0.120 30.472 30.300 0.088 0.000 1.008 475 R HN 0.846 nan 8.270 nan 0.000 0.472 476 F N 2.241 122.236 119.950 0.077 0.000 2.171 476 F HA -0.200 4.323 4.527 -0.007 0.000 0.300 476 F C 2.030 177.847 175.800 0.029 0.000 1.090 476 F CA 1.995 60.032 58.000 0.063 0.000 1.293 476 F CB 0.003 39.050 39.000 0.078 0.000 1.013 476 F HN 0.692 nan 8.300 nan 0.000 0.486 477 A N -0.842 122.097 122.820 0.199 0.000 1.933 477 A HA -0.175 4.141 4.320 -0.007 0.000 0.218 477 A C 2.179 179.751 177.584 -0.019 0.000 1.175 477 A CA 2.247 54.337 52.037 0.090 0.000 0.628 477 A CB -1.320 17.732 19.000 0.087 0.000 0.814 477 A HN 0.422 nan 8.150 nan 0.000 0.444 478 T N -0.753 113.792 114.554 -0.015 0.000 2.812 478 T HA -0.065 4.280 4.350 -0.007 0.000 0.264 478 T C 2.064 176.714 174.700 -0.082 0.000 1.042 478 T CA 1.462 63.544 62.100 -0.031 0.000 1.140 478 T CB -0.170 68.701 68.868 0.003 0.000 0.870 478 T HN 0.502 nan 8.240 nan 0.000 0.445 479 R N 1.026 121.449 120.500 -0.129 0.000 2.152 479 R HA 0.064 4.399 4.340 -0.007 0.000 0.232 479 R C 2.490 178.616 176.300 -0.291 0.000 1.117 479 R CA 1.021 57.005 56.100 -0.194 0.000 0.981 479 R CB -0.108 30.059 30.300 -0.223 0.000 0.870 479 R HN 0.170 nan 8.270 nan 0.000 0.451 480 S N -0.811 114.674 115.700 -0.358 0.000 2.562 480 S HA 0.087 4.553 4.470 -0.007 0.000 0.221 480 S C 1.301 175.788 174.600 -0.188 0.000 0.975 480 S CA 0.729 58.727 58.200 -0.335 0.000 0.918 480 S CB 0.629 63.645 63.200 -0.307 0.000 0.772 480 S HN 0.653 nan 8.310 nan 0.000 0.531 481 G N 0.656 109.375 108.800 -0.135 0.000 2.162 481 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.260 481 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.260 481 G C 0.920 175.780 174.900 -0.067 0.000 0.976 481 G CA 0.394 45.440 45.100 -0.091 0.000 0.655 481 G HN 1.377 nan 8.290 nan 0.000 0.533 482 G N -0.729 108.035 108.800 -0.060 0.000 2.194 482 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.236 482 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.236 482 G C 0.164 175.049 174.900 -0.025 0.000 0.987 482 G CA 0.822 45.906 45.100 -0.027 0.000 0.635 482 G HN 1.484 nan 8.290 nan 0.000 0.520 483 D N 1.126 121.490 120.400 -0.059 0.000 2.359 483 D HA 0.238 4.874 4.640 -0.007 0.000 0.273 483 D C 1.679 177.953 176.300 -0.043 0.000 1.362 483 D CA -0.293 53.670 54.000 -0.060 0.000 1.010 483 D CB 0.406 41.117 40.800 -0.148 0.000 1.090 483 D HN 0.155 nan 8.370 nan 0.000 0.521 484 L N 4.755 125.954 121.223 -0.040 0.000 2.265 484 L HA -0.039 4.297 4.340 -0.007 0.000 0.215 484 L C 1.358 177.913 176.870 -0.525 0.000 1.117 484 L CA 1.423 56.171 54.840 -0.154 0.000 0.782 484 L CB -0.364 41.618 42.059 -0.129 0.000 0.914 484 L HN 0.492 nan 8.230 nan 0.000 0.441 485 W N 0.143 121.074 121.300 -0.615 0.000 2.363 485 W HA -0.148 4.508 4.660 -0.006 0.000 0.296 485 W C 2.466 178.839 176.519 -0.244 0.000 1.212 485 W CA 1.301 58.249 57.345 -0.663 0.000 1.260 485 W CB -0.303 28.956 29.460 -0.335 0.000 1.131 485 W HN 0.039 nan 8.180 nan 0.000 0.530 486 K N -0.801 119.597 120.400 -0.002 0.000 2.209 486 K HA -0.103 4.213 4.320 -0.007 0.000 0.204 486 K C 1.803 178.625 176.600 0.370 0.000 1.048 486 K CA 1.641 58.010 56.287 0.136 0.000 0.940 486 K CB -0.473 32.023 32.500 -0.007 0.000 0.729 486 K HN 0.052 nan 8.250 nan 0.000 0.451 487 T N 0.459 115.195 114.554 0.303 0.000 2.904 487 T HA -0.082 4.264 4.350 -0.007 0.000 0.267 487 T C 1.518 176.367 174.700 0.248 0.000 1.059 487 T CA 0.916 63.176 62.100 0.266 0.000 1.137 487 T CB -0.214 68.800 68.868 0.244 0.000 0.879 487 T HN 0.299 nan 8.240 nan 0.000 0.467 488 Y N 0.538 120.882 120.300 0.073 0.000 2.114 488 Y HA -0.139 4.407 4.550 -0.006 0.000 0.284 488 Y C 2.488 178.395 175.900 0.011 0.000 1.143 488 Y CA 0.288 58.392 58.100 0.007 0.000 1.135 488 Y CB -0.370 38.101 38.460 0.019 0.000 0.980 488 Y HN 0.113 nan 8.280 nan 0.000 0.499 489 L N 0.705 122.100 121.223 0.286 0.000 2.042 489 L HA -0.214 4.121 4.340 -0.007 0.000 0.210 489 L C 2.485 179.488 176.870 0.222 0.000 1.076 489 L CA 1.949 56.922 54.840 0.221 0.000 0.749 489 L CB -1.004 41.184 42.059 0.216 0.000 0.893 489 L HN 0.156 nan 8.230 nan 0.000 0.432 490 A N -0.583 122.330 122.820 0.154 0.000 1.883 490 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 490 A C 2.278 179.939 177.584 0.128 0.000 1.186 490 A CA 2.132 54.198 52.037 0.048 0.000 0.624 490 A CB -0.908 17.791 19.000 -0.502 0.000 0.822 490 A HN 0.510 nan 8.150 nan 0.000 0.444 491 L N -0.609 120.660 121.223 0.077 0.000 1.994 491 L HA -0.189 4.147 4.340 -0.007 0.000 0.208 491 L C 2.561 179.508 176.870 0.128 0.000 1.071 491 L CA 1.499 56.392 54.840 0.087 0.000 0.745 491 L CB -0.617 41.470 42.059 0.048 0.000 0.892 491 L HN 0.383 nan 8.230 nan 0.000 0.431 492 I N -0.772 119.864 120.570 0.109 0.000 2.185 492 I HA -0.376 3.790 4.170 -0.007 0.000 0.246 492 I C 2.534 178.798 176.117 0.245 0.000 1.088 492 I CA 1.631 62.993 61.300 0.103 0.000 1.347 492 I CB -0.390 37.626 38.000 0.027 0.000 1.041 492 I HN 0.192 nan 8.210 nan 0.000 0.415 493 F N 1.575 121.655 119.950 0.216 0.000 2.060 493 F HA -0.265 4.258 4.527 -0.007 0.000 0.295 493 F C 2.746 178.765 175.800 0.365 0.000 1.120 493 F CA 2.037 60.245 58.000 0.348 0.000 1.205 493 F CB -0.799 38.425 39.000 0.373 0.000 0.986 493 F HN 0.011 nan 8.300 nan 0.000 0.470 494 Q N -0.422 119.532 119.800 0.258 0.000 2.173 494 Q HA -0.249 4.087 4.340 -0.007 0.000 0.208 494 Q C 1.794 177.825 176.000 0.052 0.000 0.989 494 Q CA 2.112 58.048 55.803 0.221 0.000 0.872 494 Q CB -0.123 28.819 28.738 0.340 0.000 0.909 494 Q HN 0.371 nan 8.270 nan 0.000 0.420 495 M N -0.409 119.234 119.600 0.072 0.000 2.595 495 M HA 0.012 4.487 4.480 -0.007 0.000 0.248 495 M C 1.425 177.759 176.300 0.056 0.000 1.119 495 M CA 1.082 56.411 55.300 0.047 0.000 1.079 495 M CB -0.162 32.469 32.600 0.053 0.000 1.472 495 M HN 0.270 nan 8.290 nan 0.000 0.501 496 T N -4.241 110.364 114.554 0.084 0.000 3.043 496 T HA 0.152 4.498 4.350 -0.007 0.000 0.272 496 T C 0.138 174.975 174.700 0.228 0.000 0.990 496 T CA -0.383 61.810 62.100 0.155 0.000 0.897 496 T CB 0.003 68.996 68.868 0.207 0.000 1.111 496 T HN 0.096 nan 8.240 nan 0.000 0.529 497 Y N 1.622 121.842 120.300 -0.134 0.000 2.418 497 Y HA 0.618 5.164 4.550 -0.007 0.000 0.327 497 Y C -0.112 175.704 175.900 -0.140 0.000 1.309 497 Y CA -2.085 55.878 58.100 -0.228 0.000 1.423 497 Y CB 1.073 39.181 38.460 -0.587 0.000 1.423 497 Y HN -0.053 nan 8.280 nan 0.000 0.532 498 V N 3.029 122.329 119.914 -1.023 0.000 2.427 498 V HA 0.575 4.691 4.120 -0.007 0.000 0.268 498 V C 0.337 176.094 176.094 -0.561 0.000 1.046 498 V CA 0.629 62.483 62.300 -0.743 0.000 0.970 498 V CB -0.246 31.056 31.823 -0.868 0.000 1.001 498 V HN 1.021 nan 8.190 nan 0.000 0.476 499 G N 3.558 112.153 108.800 -0.341 0.000 2.362 499 G HA2 -0.012 3.944 3.960 -0.007 0.000 0.656 499 G HA3 -0.012 3.944 3.960 -0.007 0.000 0.656 499 G C -0.495 174.249 174.900 -0.259 0.000 1.376 499 G CA -0.783 44.137 45.100 -0.300 0.000 0.971 499 G HN 0.577 nan 8.290 nan 0.000 0.636 500 T N 3.391 117.795 114.554 -0.251 0.000 2.750 500 T HA 0.437 4.783 4.350 -0.007 0.000 0.286 500 T C -2.153 172.419 174.700 -0.214 0.000 0.911 500 T CA -0.061 61.922 62.100 -0.195 0.000 1.130 500 T CB 0.778 69.544 68.868 -0.170 0.000 0.873 500 T HN 0.372 nan 8.240 nan 0.000 0.536 501 P HA 0.152 nan 4.420 nan 0.000 0.262 501 P C -0.441 176.809 177.300 -0.083 0.000 1.199 501 P CA 0.019 63.023 63.100 -0.160 0.000 0.763 501 P CB 0.371 32.030 31.700 -0.068 0.000 0.790 502 T N 5.292 119.793 114.554 -0.088 0.000 2.815 502 T HA 0.397 4.742 4.350 -0.007 0.000 0.289 502 T C 0.045 174.791 174.700 0.077 0.000 1.000 502 T CA -0.408 61.707 62.100 0.025 0.000 0.958 502 T CB 0.337 69.244 68.868 0.064 0.000 0.944 502 T HN 0.131 nan 8.240 nan 0.000 0.442 503 I N 3.969 124.571 120.570 0.053 0.000 2.312 503 I HA 0.179 4.345 4.170 -0.007 0.000 0.291 503 I C -0.138 175.885 176.117 -0.158 0.000 1.031 503 I CA -0.878 60.419 61.300 -0.005 0.000 1.293 503 I CB 0.219 38.252 38.000 0.055 0.000 1.403 503 I HN 0.620 nan 8.210 nan 0.000 0.484 504 Y N 9.343 129.529 120.300 -0.189 0.000 2.539 504 Y HA 0.132 4.677 4.550 -0.007 0.000 0.352 504 Y C 0.313 176.049 175.900 -0.274 0.000 1.004 504 Y CA -1.502 56.478 58.100 -0.200 0.000 1.278 504 Y CB -0.169 38.220 38.460 -0.118 0.000 1.136 504 Y HN 0.490 nan 8.280 nan 0.000 0.528 505 Y N 4.809 124.653 120.300 -0.759 0.000 2.996 505 Y HA 0.155 4.701 4.550 -0.007 0.000 0.367 505 Y C 1.075 176.827 175.900 -0.246 0.000 1.251 505 Y CA 0.550 58.359 58.100 -0.485 0.000 1.614 505 Y CB -0.230 38.074 38.460 -0.259 0.000 1.123 505 Y HN 0.959 nan 8.280 nan 0.000 0.571 506 G N 2.869 111.547 108.800 -0.203 0.000 2.254 506 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.225 506 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.225 506 G C 0.629 174.962 174.900 -0.945 0.000 1.003 506 G CA 0.276 44.814 45.100 -0.937 0.000 0.622 506 G HN 0.611 nan 8.290 nan 0.000 0.507 507 D N 1.303 121.421 120.400 -0.471 0.000 2.219 507 D HA 0.013 4.649 4.640 -0.007 0.000 0.205 507 D C 2.489 178.707 176.300 -0.137 0.000 0.970 507 D CA 1.298 55.157 54.000 -0.236 0.000 0.851 507 D CB -0.106 40.653 40.800 -0.068 0.000 0.943 507 D HN 0.723 nan 8.370 nan 0.000 0.488 508 E N 0.471 120.627 120.200 -0.073 0.000 2.265 508 E HA -0.208 4.138 4.350 -0.007 0.000 0.196 508 E C 1.331 178.006 176.600 0.124 0.000 0.996 508 E CA 0.917 57.361 56.400 0.073 0.000 0.832 508 E CB -0.504 29.318 29.700 0.204 0.000 0.756 508 E HN 0.554 nan 8.360 nan 0.000 0.491 509 Y N -1.357 118.971 120.300 0.048 0.000 2.445 509 Y HA 0.593 5.139 4.550 -0.007 0.000 0.247 509 Y C 1.201 177.097 175.900 -0.006 0.000 1.129 509 Y CA -0.715 57.389 58.100 0.007 0.000 1.251 509 Y CB 0.384 38.802 38.460 -0.071 0.000 1.176 509 Y HN 0.037 nan 8.280 nan 0.000 0.522 510 G N 1.094 109.962 108.800 0.113 0.000 2.145 510 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.176 510 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.176 510 G C 0.022 174.978 174.900 0.093 0.000 1.013 510 G CA -0.075 45.107 45.100 0.138 0.000 0.689 510 G HN 0.475 nan 8.290 nan 0.000 0.506 511 M N 0.601 120.105 119.600 -0.161 0.000 2.249 511 M HA 0.297 4.772 4.480 -0.007 0.000 0.340 511 M C 0.738 176.997 176.300 -0.067 0.000 1.166 511 M CA 0.670 55.900 55.300 -0.116 0.000 1.115 511 M CB 0.326 32.642 32.600 -0.472 0.000 1.606 511 M HN 0.443 nan 8.290 nan 0.000 0.448 512 Q N 1.997 121.780 119.800 -0.028 0.000 2.286 512 Q HA 0.878 5.214 4.340 -0.007 0.000 0.250 512 Q C -0.489 175.494 176.000 -0.028 0.000 1.021 512 Q CA -0.918 54.878 55.803 -0.011 0.000 0.930 512 Q CB 2.094 30.835 28.738 0.005 0.000 1.266 512 Q HN 0.948 nan 8.270 nan 0.000 0.491 513 G N -1.098 107.704 108.800 0.003 0.000 2.322 513 G HA2 0.359 4.315 3.960 -0.007 0.000 0.289 513 G HA3 0.359 4.315 3.960 -0.007 0.000 0.289 513 G C -0.695 174.230 174.900 0.042 0.000 1.687 513 G CA -0.462 44.644 45.100 0.010 0.000 0.944 513 G HN 0.681 nan 8.290 nan 0.000 0.718 514 G N -0.001 108.836 108.800 0.062 0.000 2.829 514 G HA2 0.840 4.796 3.960 -0.007 0.000 0.173 514 G HA3 0.840 4.796 3.960 -0.007 0.000 0.173 514 G C 0.894 175.842 174.900 0.081 0.000 1.476 514 G CA 0.646 45.792 45.100 0.078 0.000 1.072 514 G HN 1.915 nan 8.290 nan 0.000 0.577 515 A N -0.594 122.282 122.820 0.094 0.000 2.366 515 A HA 0.432 4.748 4.320 -0.007 0.000 0.249 515 A C 0.345 177.965 177.584 0.059 0.000 1.084 515 A CA -0.129 51.960 52.037 0.086 0.000 0.794 515 A CB 0.098 19.155 19.000 0.095 0.000 1.034 515 A HN 0.579 nan 8.150 nan 0.000 0.491 516 D N 0.920 121.342 120.400 0.036 0.000 2.648 516 D HA -0.014 4.622 4.640 -0.007 0.000 0.229 516 D C -1.224 175.072 176.300 -0.007 0.000 1.119 516 D CA -0.446 53.552 54.000 -0.003 0.000 0.850 516 D CB 0.738 41.540 40.800 0.003 0.000 1.169 516 D HN 0.292 nan 8.370 nan 0.000 0.489 517 P HA 0.060 nan 4.420 nan 0.000 0.261 517 P C 0.442 177.585 177.300 -0.262 0.000 1.268 517 P CA -0.003 62.986 63.100 -0.185 0.000 0.833 517 P CB 0.390 31.965 31.700 -0.209 0.000 1.231 518 D N 1.529 121.785 120.400 -0.240 0.000 2.392 518 D HA -0.104 4.532 4.640 -0.007 0.000 0.228 518 D C 1.217 177.460 176.300 -0.094 0.000 1.003 518 D CA 0.707 54.602 54.000 -0.175 0.000 0.917 518 D CB -0.586 40.231 40.800 0.029 0.000 0.890 518 D HN 0.387 nan 8.370 nan 0.000 0.532 519 N N -1.113 117.544 118.700 -0.071 0.000 2.230 519 N HA 0.089 4.825 4.740 -0.007 0.000 0.202 519 N C 0.534 176.031 175.510 -0.021 0.000 1.119 519 N CA -0.296 52.753 53.050 -0.001 0.000 0.851 519 N CB 0.483 39.017 38.487 0.077 0.000 0.990 519 N HN -0.120 nan 8.380 nan 0.000 0.497 520 R N 0.969 121.359 120.500 -0.183 0.000 2.748 520 R HA 0.256 4.592 4.340 -0.007 0.000 0.395 520 R C -0.406 175.690 176.300 -0.340 0.000 1.128 520 R CA -0.437 55.470 56.100 -0.321 0.000 1.042 520 R CB 0.388 30.231 30.300 -0.762 0.000 1.392 520 R HN 0.126 nan 8.270 nan 0.000 0.582 521 R N 0.541 120.862 120.500 -0.299 0.000 2.784 521 R HA 0.102 4.438 4.340 -0.007 0.000 0.266 521 R C 0.368 176.426 176.300 -0.403 0.000 1.044 521 R CA 0.231 56.097 56.100 -0.390 0.000 1.151 521 R CB 0.446 30.576 30.300 -0.283 0.000 1.037 521 R HN 0.221 nan 8.270 nan 0.000 0.478 522 S N 1.178 116.443 115.700 -0.725 0.000 2.572 522 S HA 0.043 4.509 4.470 -0.007 0.000 0.279 522 S C -0.134 174.378 174.600 -0.147 0.000 1.341 522 S CA -0.658 57.080 58.200 -0.770 0.000 1.043 522 S CB 0.412 62.614 63.200 -1.663 0.000 0.887 522 S HN 0.433 nan 8.310 nan 0.000 0.516 523 F N 2.282 122.329 119.950 0.161 0.000 2.472 523 F HA 0.190 4.713 4.527 -0.007 0.000 0.364 523 F C 0.700 176.655 175.800 0.259 0.000 1.090 523 F CA -0.268 57.857 58.000 0.209 0.000 1.188 523 F CB 0.502 39.598 39.000 0.161 0.000 1.105 523 F HN 0.696 nan 8.300 nan 0.000 0.536 524 D N 6.142 126.416 120.400 -0.210 0.000 2.422 524 D HA -0.029 4.607 4.640 -0.007 0.000 0.227 524 D C 0.313 176.427 176.300 -0.310 0.000 1.190 524 D CA -0.187 53.731 54.000 -0.136 0.000 0.905 524 D CB 0.176 40.791 40.800 -0.307 0.000 1.034 524 D HN 0.645 nan 8.370 nan 0.000 0.507 525 W N 1.956 123.307 121.300 0.084 0.000 2.721 525 W HA -0.099 4.557 4.660 -0.007 0.000 0.245 525 W C 2.416 178.876 176.519 -0.098 0.000 1.276 525 W CA 0.429 57.785 57.345 0.018 0.000 1.342 525 W CB 0.001 29.441 29.460 -0.034 0.000 1.135 525 W HN 0.435 nan 8.180 nan 0.000 0.654 526 S N -1.259 114.460 115.700 0.033 0.000 2.496 526 S HA -0.096 4.370 4.470 -0.007 0.000 0.224 526 S C 1.605 176.132 174.600 -0.121 0.000 0.996 526 S CA 0.719 58.908 58.200 -0.019 0.000 0.927 526 S CB -0.027 63.160 63.200 -0.022 0.000 0.774 526 S HN 0.271 nan 8.310 nan 0.000 0.524 527 Q N 1.153 120.771 119.800 -0.303 0.000 2.384 527 Q HA 0.482 4.817 4.340 -0.007 0.000 0.207 527 Q C 0.873 176.699 176.000 -0.289 0.000 0.904 527 Q CA 0.437 55.977 55.803 -0.438 0.000 0.933 527 Q CB 0.065 28.213 28.738 -0.984 0.000 1.077 527 Q HN 0.629 nan 8.270 nan 0.000 0.522 528 A N 0.969 123.678 122.820 -0.186 0.000 3.118 528 A HA 0.421 4.737 4.320 -0.007 0.000 0.256 528 A C -0.213 177.447 177.584 0.127 0.000 1.667 528 A CA 0.380 52.416 52.037 -0.002 0.000 1.338 528 A CB -0.919 17.928 19.000 -0.254 0.000 1.127 528 A HN 0.257 nan 8.150 nan 0.000 0.634 529 T N -3.137 111.513 114.554 0.159 0.000 2.853 529 T HA 0.560 4.906 4.350 -0.007 0.000 0.311 529 T C -2.688 172.095 174.700 0.139 0.000 1.307 529 T CA -1.161 61.040 62.100 0.167 0.000 1.019 529 T CB 1.956 70.880 68.868 0.092 0.000 1.264 529 T HN -0.027 nan 8.240 nan 0.000 0.497 530 P HA 0.025 nan 4.420 nan 0.000 0.236 530 P C 1.127 178.457 177.300 0.050 0.000 1.172 530 P CA 0.460 63.606 63.100 0.078 0.000 0.759 530 P CB 0.086 31.823 31.700 0.062 0.000 0.843 531 S N -0.689 115.040 115.700 0.048 0.000 2.562 531 S HA -0.002 4.463 4.470 -0.007 0.000 0.221 531 S C 0.985 175.601 174.600 0.026 0.000 0.975 531 S CA -0.351 57.867 58.200 0.029 0.000 0.918 531 S CB -0.752 62.461 63.200 0.023 0.000 0.772 531 S HN 0.141 nan 8.310 nan 0.000 0.531 532 N N 0.795 119.517 118.700 0.037 0.000 2.455 532 N HA 0.194 4.930 4.740 -0.007 0.000 0.280 532 N C 0.692 176.225 175.510 0.039 0.000 1.055 532 N CA 0.074 53.150 53.050 0.042 0.000 0.961 532 N CB 1.610 40.133 38.487 0.059 0.000 1.121 532 N HN 0.042 nan 8.380 nan 0.000 0.476 533 S N 2.943 118.664 115.700 0.035 0.000 2.370 533 S HA -0.167 4.299 4.470 -0.007 0.000 0.226 533 S C 1.863 176.393 174.600 -0.116 0.000 1.033 533 S CA 1.542 59.717 58.200 -0.042 0.000 1.011 533 S CB -0.235 62.973 63.200 0.013 0.000 0.852 533 S HN 0.777 nan 8.310 nan 0.000 0.457 534 A N 1.300 124.142 122.820 0.038 0.000 1.877 534 A HA -0.037 4.278 4.320 -0.007 0.000 0.216 534 A C 2.371 179.982 177.584 0.045 0.000 1.186 534 A CA 1.575 53.648 52.037 0.060 0.000 0.620 534 A CB -0.994 18.132 19.000 0.211 0.000 0.822 534 A HN 0.339 nan 8.150 nan 0.000 0.443 535 V N 0.060 120.036 119.914 0.104 0.000 2.332 535 V HA -0.283 3.833 4.120 -0.007 0.000 0.248 535 V C 3.038 179.168 176.094 0.060 0.000 1.055 535 V CA 2.014 64.392 62.300 0.130 0.000 1.038 535 V CB -1.390 30.550 31.823 0.196 0.000 0.651 535 V HN 0.621 nan 8.190 nan 0.000 0.450 536 A N -0.101 122.730 122.820 0.019 0.000 1.902 536 A HA -0.199 4.117 4.320 -0.007 0.000 0.217 536 A C 2.177 179.737 177.584 -0.040 0.000 1.181 536 A CA 2.142 54.173 52.037 -0.010 0.000 0.623 536 A CB -0.582 18.402 19.000 -0.028 0.000 0.818 536 A HN 0.455 nan 8.150 nan 0.000 0.443 537 L N -0.155 121.012 121.223 -0.092 0.000 2.046 537 L HA -0.103 4.232 4.340 -0.007 0.000 0.208 537 L C 2.446 179.283 176.870 -0.055 0.000 1.077 537 L CA 2.823 57.594 54.840 -0.115 0.000 0.747 537 L CB -1.210 40.706 42.059 -0.238 0.000 0.896 537 L HN 0.389 nan 8.230 nan 0.000 0.432 538 T N -0.497 114.043 114.554 -0.023 0.000 2.624 538 T HA -0.335 4.011 4.350 -0.007 0.000 0.268 538 T C 1.742 176.447 174.700 0.007 0.000 1.041 538 T CA 2.066 64.174 62.100 0.012 0.000 1.159 538 T CB -0.337 68.561 68.868 0.049 0.000 0.863 538 T HN 0.547 nan 8.240 nan 0.000 0.434 539 Q N 0.757 120.556 119.800 -0.000 0.000 2.084 539 Q HA -0.168 4.168 4.340 -0.007 0.000 0.202 539 Q C 2.368 178.366 176.000 -0.003 0.000 0.978 539 Q CA 1.592 57.390 55.803 -0.008 0.000 0.844 539 Q CB -0.127 28.605 28.738 -0.010 0.000 0.898 539 Q HN 0.448 nan 8.270 nan 0.000 0.426 540 K N 0.145 120.541 120.400 -0.007 0.000 2.009 540 K HA -0.167 4.148 4.320 -0.007 0.000 0.210 540 K C 2.229 178.834 176.600 0.009 0.000 1.049 540 K CA 1.558 57.843 56.287 -0.003 0.000 0.929 540 K CB -0.176 32.313 32.500 -0.019 0.000 0.714 540 K HN 0.233 nan 8.250 nan 0.000 0.440 541 L N 0.663 121.887 121.223 0.002 0.000 1.989 541 L HA -0.231 4.105 4.340 -0.007 0.000 0.211 541 L C 2.452 179.343 176.870 0.034 0.000 1.071 541 L CA 1.377 56.227 54.840 0.016 0.000 0.749 541 L CB -0.470 41.595 42.059 0.010 0.000 0.890 541 L HN 0.257 nan 8.230 nan 0.000 0.431 542 I N -0.468 120.118 120.570 0.027 0.000 2.151 542 I HA -0.349 3.817 4.170 -0.007 0.000 0.243 542 I C 2.534 178.672 176.117 0.035 0.000 1.080 542 I CA 1.832 63.150 61.300 0.030 0.000 1.339 542 I CB -0.569 37.441 38.000 0.017 0.000 1.039 542 I HN 0.325 nan 8.210 nan 0.000 0.409 543 T N 1.117 115.688 114.554 0.027 0.000 2.720 543 T HA -0.166 4.179 4.350 -0.007 0.000 0.268 543 T C 1.863 176.598 174.700 0.058 0.000 1.037 543 T CA 1.505 63.622 62.100 0.028 0.000 1.144 543 T CB -0.317 68.563 68.868 0.020 0.000 0.864 543 T HN 0.278 nan 8.240 nan 0.000 0.444 544 I N 0.426 121.049 120.570 0.088 0.000 2.252 544 I HA -0.145 4.021 4.170 -0.007 0.000 0.245 544 I C 2.850 179.103 176.117 0.226 0.000 1.102 544 I CA 1.206 62.611 61.300 0.174 0.000 1.385 544 I CB -0.377 37.705 38.000 0.136 0.000 1.064 544 I HN 0.113 nan 8.210 nan 0.000 0.414 545 R N 1.331 121.912 120.500 0.135 0.000 2.081 545 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 545 R C 1.909 178.275 176.300 0.111 0.000 1.131 545 R CA 1.995 58.170 56.100 0.124 0.000 0.960 545 R CB -0.258 30.083 30.300 0.070 0.000 0.856 545 R HN 0.410 nan 8.270 nan 0.000 0.436 546 N N -0.093 118.648 118.700 0.069 0.000 2.453 546 N HA -0.175 4.561 4.740 -0.007 0.000 0.183 546 N C 1.651 177.160 175.510 -0.003 0.000 1.041 546 N CA 0.699 53.769 53.050 0.034 0.000 0.900 546 N CB 0.083 38.583 38.487 0.021 0.000 0.961 546 N HN 0.338 nan 8.380 nan 0.000 0.443 547 Q N -0.323 119.468 119.800 -0.015 0.000 2.269 547 Q HA -0.014 4.321 4.340 -0.007 0.000 0.201 547 Q C -0.608 175.165 176.000 -0.377 0.000 0.946 547 Q CA 0.735 56.406 55.803 -0.220 0.000 0.877 547 Q CB 0.397 28.951 28.738 -0.307 0.000 0.963 547 Q HN 0.359 nan 8.270 nan 0.000 0.472 548 Y N -0.796 119.511 120.300 0.011 0.000 2.338 548 Y HA 0.318 4.864 4.550 -0.006 0.000 0.328 548 Y C -1.989 173.915 175.900 0.006 0.000 0.965 548 Y CA -2.699 55.408 58.100 0.012 0.000 1.208 548 Y CB 1.649 40.121 38.460 0.020 0.000 1.132 548 Y HN 0.060 nan 8.280 nan 0.000 0.469 549 P HA -0.206 nan 4.420 nan 0.000 0.218 549 P C 1.393 178.730 177.300 0.062 0.000 1.148 549 P CA 1.978 65.114 63.100 0.059 0.000 0.822 549 P CB 0.332 32.047 31.700 0.025 0.000 0.784 550 A N -0.766 122.115 122.820 0.100 0.000 2.084 550 A HA -0.175 4.141 4.320 -0.007 0.000 0.221 550 A C 2.015 179.633 177.584 0.056 0.000 1.161 550 A CA 1.420 53.498 52.037 0.068 0.000 0.653 550 A CB -1.549 17.513 19.000 0.103 0.000 0.802 550 A HN 0.191 nan 8.150 nan 0.000 0.457 551 L N -2.396 118.876 121.223 0.081 0.000 2.446 551 L HA 0.042 4.377 4.340 -0.007 0.000 0.219 551 L C 2.561 179.447 176.870 0.026 0.000 1.116 551 L CA 0.599 55.478 54.840 0.066 0.000 0.844 551 L CB -0.087 42.022 42.059 0.083 0.000 0.970 551 L HN 0.244 nan 8.230 nan 0.000 0.457 552 R N -0.824 119.682 120.500 0.010 0.000 2.167 552 R HA 0.044 4.380 4.340 -0.007 0.000 0.201 552 R C 1.539 177.802 176.300 -0.062 0.000 1.024 552 R CA 1.299 57.378 56.100 -0.034 0.000 1.053 552 R CB 0.133 30.418 30.300 -0.025 0.000 0.987 552 R HN 0.256 nan 8.270 nan 0.000 0.493 553 T N -3.541 110.986 114.554 -0.046 0.000 3.209 553 T HA 0.338 4.684 4.350 -0.007 0.000 0.295 553 T C 0.794 175.458 174.700 -0.061 0.000 0.977 553 T CA -0.214 61.849 62.100 -0.061 0.000 0.922 553 T CB 0.753 69.584 68.868 -0.062 0.000 1.152 553 T HN 0.152 nan 8.240 nan 0.000 0.527 554 G N 1.258 110.025 108.800 -0.055 0.000 2.588 554 G HA2 0.518 4.473 3.960 -0.007 0.000 0.278 554 G HA3 0.518 4.473 3.960 -0.007 0.000 0.278 554 G C -0.210 174.609 174.900 -0.136 0.000 1.307 554 G CA -0.535 44.499 45.100 -0.109 0.000 1.016 554 G HN 0.357 nan 8.290 nan 0.000 0.503 555 S N -1.451 114.045 115.700 -0.340 0.000 2.645 555 S HA 0.518 4.983 4.470 -0.007 0.000 0.266 555 S C -1.004 173.571 174.600 -0.042 0.000 1.258 555 S CA -0.084 57.972 58.200 -0.240 0.000 0.990 555 S CB 1.042 63.938 63.200 -0.505 0.000 0.967 555 S HN 0.443 nan 8.310 nan 0.000 0.556 556 F N 1.862 121.853 119.950 0.069 0.000 2.536 556 F HA 0.616 5.139 4.527 -0.007 0.000 0.322 556 F C -0.721 175.249 175.800 0.283 0.000 1.144 556 F CA -0.630 57.467 58.000 0.161 0.000 0.924 556 F CB 1.031 40.081 39.000 0.082 0.000 1.181 556 F HN 0.424 nan 8.300 nan 0.000 0.438 557 M N 5.904 125.427 119.600 -0.128 0.000 2.259 557 M HA 0.373 4.849 4.480 -0.007 0.000 0.304 557 M C -1.053 175.113 176.300 -0.225 0.000 1.019 557 M CA -0.314 54.925 55.300 -0.101 0.000 0.922 557 M CB 1.908 34.276 32.600 -0.388 0.000 1.600 557 M HN 0.635 nan 8.290 nan 0.000 0.433 558 T N 5.434 120.005 114.554 0.029 0.000 2.901 558 T HA 0.283 4.629 4.350 -0.007 0.000 0.301 558 T C 1.018 175.719 174.700 0.001 0.000 1.012 558 T CA -0.080 62.069 62.100 0.082 0.000 1.135 558 T CB 0.677 69.719 68.868 0.289 0.000 0.936 558 T HN 0.665 nan 8.240 nan 0.000 0.539 559 L N 2.458 123.666 121.223 -0.025 0.000 2.547 559 L HA 0.488 4.824 4.340 -0.007 0.000 0.218 559 L C 0.238 177.121 176.870 0.021 0.000 1.048 559 L CA 0.354 55.152 54.840 -0.071 0.000 0.859 559 L CB 0.341 42.304 42.059 -0.159 0.000 1.128 559 L HN 0.494 nan 8.230 nan 0.000 0.483 560 I N -0.251 120.376 120.570 0.095 0.000 2.656 560 I HA 0.253 4.419 4.170 -0.007 0.000 0.292 560 I C -0.854 175.440 176.117 0.296 0.000 1.144 560 I CA -0.280 61.113 61.300 0.154 0.000 1.038 560 I CB 2.472 40.538 38.000 0.109 0.000 1.244 560 I HN -0.079 nan 8.210 nan 0.000 0.420 561 T N -0.470 114.226 114.554 0.236 0.000 3.298 561 T HA 0.242 4.588 4.350 -0.007 0.000 0.318 561 T C -1.035 173.755 174.700 0.150 0.000 1.165 561 T CA -0.694 61.542 62.100 0.226 0.000 1.557 561 T CB 0.352 69.326 68.868 0.176 0.000 0.898 561 T HN 0.451 nan 8.240 nan 0.000 0.585 562 D N 1.597 122.085 120.400 0.146 0.000 2.359 562 D HA 0.305 4.941 4.640 -0.007 0.000 0.230 562 D C 0.221 176.573 176.300 0.087 0.000 1.118 562 D CA -0.485 53.571 54.000 0.092 0.000 0.844 562 D CB 1.336 42.170 40.800 0.056 0.000 1.059 562 D HN 0.265 nan 8.370 nan 0.000 0.493 563 D N 2.021 122.465 120.400 0.074 0.000 2.347 563 D HA -0.037 4.599 4.640 -0.007 0.000 0.213 563 D C 1.470 177.797 176.300 0.045 0.000 0.985 563 D CA 0.643 54.686 54.000 0.072 0.000 0.879 563 D CB 0.450 41.291 40.800 0.068 0.000 0.919 563 D HN 0.390 nan 8.370 nan 0.000 0.526 564 T N 0.560 115.129 114.554 0.025 0.000 2.735 564 T HA -0.043 4.303 4.350 -0.007 0.000 0.256 564 T C 1.446 176.137 174.700 -0.015 0.000 1.042 564 T CA 0.716 62.821 62.100 0.008 0.000 1.147 564 T CB -0.011 68.857 68.868 -0.001 0.000 0.865 564 T HN 0.106 nan 8.240 nan 0.000 0.421 565 N N 0.977 119.622 118.700 -0.092 0.000 2.398 565 N HA 0.081 4.817 4.740 -0.007 0.000 0.188 565 N C -0.030 175.431 175.510 -0.081 0.000 1.122 565 N CA 0.211 53.107 53.050 -0.256 0.000 0.866 565 N CB 0.151 38.198 38.487 -0.733 0.000 0.970 565 N HN 0.462 nan 8.380 nan 0.000 0.462 566 K N 0.077 120.485 120.400 0.013 0.000 3.117 566 K HA -0.176 4.140 4.320 -0.007 0.000 0.269 566 K C -0.880 175.811 176.600 0.151 0.000 1.098 566 K CA 0.379 56.715 56.287 0.083 0.000 0.785 566 K CB -1.430 31.081 32.500 0.018 0.000 1.242 566 K HN 0.074 nan 8.250 nan 0.000 0.491 567 I N 0.958 121.615 120.570 0.145 0.000 2.359 567 I HA 0.243 4.409 4.170 -0.007 0.000 0.294 567 I C -0.183 176.142 176.117 0.347 0.000 0.987 567 I CA -0.443 60.984 61.300 0.211 0.000 1.225 567 I CB 0.774 38.834 38.000 0.100 0.000 1.366 567 I HN 0.131 nan 8.210 nan 0.000 0.466 568 Y N 5.459 125.910 120.300 0.253 0.000 2.326 568 Y HA 0.595 5.141 4.550 -0.007 0.000 0.331 568 Y C -0.457 175.569 175.900 0.211 0.000 0.962 568 Y CA -0.448 57.801 58.100 0.249 0.000 1.167 568 Y CB 1.461 40.085 38.460 0.274 0.000 1.148 568 Y HN 0.550 nan 8.280 nan 0.000 0.463 569 S N 6.507 122.219 115.700 0.020 0.000 2.561 569 S HA 0.621 5.087 4.470 -0.007 0.000 0.303 569 S C -1.582 172.853 174.600 -0.275 0.000 1.110 569 S CA -0.361 57.712 58.200 -0.211 0.000 1.034 569 S CB 0.547 63.682 63.200 -0.109 0.000 1.010 569 S HN 0.695 nan 8.310 nan 0.000 0.482 570 Y N 0.972 121.024 120.300 -0.414 0.000 2.638 570 Y HA 0.910 5.456 4.550 -0.007 0.000 0.339 570 Y C 0.003 175.664 175.900 -0.398 0.000 1.084 570 Y CA -1.249 56.547 58.100 -0.507 0.000 1.068 570 Y CB 0.745 38.715 38.460 -0.817 0.000 1.294 570 Y HN 0.692 nan 8.280 nan 0.000 0.480 571 G N 1.278 109.933 108.800 -0.243 0.000 2.495 571 G HA2 0.675 4.631 3.960 -0.007 0.000 0.318 571 G HA3 0.675 4.631 3.960 -0.007 0.000 0.318 571 G C -1.441 173.505 174.900 0.078 0.000 1.257 571 G CA -1.301 43.723 45.100 -0.127 0.000 0.962 571 G HN 0.451 nan 8.290 nan 0.000 0.483 572 R N 0.658 121.250 120.500 0.154 0.000 2.437 572 R HA 0.622 4.958 4.340 -0.007 0.000 0.310 572 R C -1.127 175.337 176.300 0.272 0.000 0.955 572 R CA -0.811 55.401 56.100 0.187 0.000 0.851 572 R CB 1.077 31.458 30.300 0.134 0.000 1.161 572 R HN 0.676 nan 8.270 nan 0.000 0.446 573 F N -0.782 119.165 119.950 -0.005 0.000 2.678 573 F HA 0.634 5.156 4.527 -0.007 0.000 0.308 573 F C -1.005 174.800 175.800 0.008 0.000 1.118 573 F CA -1.118 56.874 58.000 -0.013 0.000 0.959 573 F CB 1.618 40.588 39.000 -0.049 0.000 1.305 573 F HN 0.448 nan 8.300 nan 0.000 0.443 574 D N -0.548 119.895 120.400 0.072 0.000 3.076 574 D HA 0.282 4.918 4.640 -0.007 0.000 0.301 574 D C -0.484 175.829 176.300 0.021 0.000 1.260 574 D CA -0.681 53.299 54.000 -0.034 0.000 1.027 574 D CB 0.403 41.178 40.800 -0.040 0.000 1.370 574 D HN 0.561 nan 8.370 nan 0.000 0.602 575 N N -1.192 117.488 118.700 -0.032 0.000 2.381 575 N HA -0.018 4.718 4.740 -0.007 0.000 0.182 575 N C 1.342 176.855 175.510 0.004 0.000 1.025 575 N CA 0.798 53.826 53.050 -0.035 0.000 0.888 575 N CB 0.293 38.741 38.487 -0.065 0.000 0.965 575 N HN 0.132 nan 8.380 nan 0.000 0.438 576 V N -0.166 119.765 119.914 0.028 0.000 2.521 576 V HA 0.094 4.210 4.120 -0.007 0.000 0.239 576 V C 0.266 176.409 176.094 0.082 0.000 1.053 576 V CA 0.901 63.229 62.300 0.046 0.000 1.073 576 V CB -0.145 31.704 31.823 0.043 0.000 0.746 576 V HN 0.197 nan 8.190 nan 0.000 0.476 577 N N -0.481 118.289 118.700 0.117 0.000 2.457 577 N HA 0.680 5.416 4.740 -0.007 0.000 0.290 577 N C -0.711 174.877 175.510 0.130 0.000 1.232 577 N CA -0.694 52.440 53.050 0.140 0.000 0.852 577 N CB 1.357 39.984 38.487 0.233 0.000 1.313 577 N HN 0.113 nan 8.380 nan 0.000 0.522 578 R N 0.776 121.322 120.500 0.077 0.000 2.502 578 R HA 0.495 4.831 4.340 -0.007 0.000 0.298 578 R C -1.220 175.059 176.300 -0.035 0.000 1.018 578 R CA -0.606 55.519 56.100 0.042 0.000 0.899 578 R CB 1.192 31.474 30.300 -0.031 0.000 1.181 578 R HN 0.436 nan 8.270 nan 0.000 0.444 579 I N 2.385 122.928 120.570 -0.045 0.000 2.382 579 I HA 0.429 4.595 4.170 -0.007 0.000 0.286 579 I C 0.095 176.123 176.117 -0.147 0.000 1.002 579 I CA -0.933 60.286 61.300 -0.134 0.000 1.135 579 I CB 1.509 39.398 38.000 -0.186 0.000 1.288 579 I HN 0.617 nan 8.210 nan 0.000 0.448 580 A N 6.970 129.685 122.820 -0.175 0.000 2.252 580 A HA 0.674 4.990 4.320 -0.007 0.000 0.309 580 A C -0.316 177.109 177.584 -0.265 0.000 1.285 580 A CA -0.453 51.452 52.037 -0.220 0.000 0.900 580 A CB 0.723 19.612 19.000 -0.186 0.000 1.157 580 A HN 0.462 nan 8.150 nan 0.000 0.536 581 V N 3.780 123.444 119.914 -0.416 0.000 2.394 581 V HA 0.416 4.532 4.120 -0.007 0.000 0.282 581 V C -0.237 175.587 176.094 -0.450 0.000 1.031 581 V CA -0.390 61.619 62.300 -0.485 0.000 0.881 581 V CB 1.475 32.802 31.823 -0.828 0.000 0.982 581 V HN 0.612 nan 8.190 nan 0.000 0.451 582 V N 6.690 126.466 119.914 -0.230 0.000 2.409 582 V HA 0.536 4.652 4.120 -0.007 0.000 0.291 582 V C -0.324 175.775 176.094 0.008 0.000 1.020 582 V CA -0.483 61.752 62.300 -0.109 0.000 0.848 582 V CB 1.606 33.392 31.823 -0.061 0.000 0.990 582 V HN 0.627 nan 8.190 nan 0.000 0.430 583 L N 4.056 125.346 121.223 0.111 0.000 2.365 583 L HA 0.625 4.961 4.340 -0.007 0.000 0.273 583 L C -0.375 176.651 176.870 0.260 0.000 1.000 583 L CA -0.554 54.431 54.840 0.240 0.000 0.819 583 L CB 2.163 44.484 42.059 0.437 0.000 1.284 583 L HN 0.539 nan 8.230 nan 0.000 0.418 584 N N 2.283 121.105 118.700 0.203 0.000 2.476 584 N HA 0.155 4.890 4.740 -0.007 0.000 0.257 584 N C -0.433 175.051 175.510 -0.042 0.000 0.970 584 N CA -0.059 53.075 53.050 0.140 0.000 0.938 584 N CB 1.223 39.812 38.487 0.170 0.000 1.144 584 N HN 0.674 nan 8.380 nan 0.000 0.500 585 N N 2.522 121.121 118.700 -0.168 0.000 2.235 585 N HA -0.017 4.719 4.740 -0.007 0.000 0.209 585 N C -0.651 174.491 175.510 -0.614 0.000 1.122 585 N CA -0.292 52.420 53.050 -0.563 0.000 0.845 585 N CB 0.389 38.356 38.487 -0.865 0.000 1.004 585 N HN 0.509 nan 8.380 nan 0.000 0.499 586 D N -0.409 119.774 120.400 -0.362 0.000 2.388 586 D HA 0.136 4.772 4.640 -0.007 0.000 0.254 586 D C 0.648 176.747 176.300 -0.334 0.000 1.111 586 D CA -0.239 53.619 54.000 -0.236 0.000 0.993 586 D CB 1.553 42.377 40.800 0.041 0.000 1.118 586 D HN 0.143 nan 8.370 nan 0.000 0.502 587 S N -0.888 114.732 115.700 -0.135 0.000 2.614 587 S HA 0.324 4.790 4.470 -0.007 0.000 0.230 587 S C 0.457 174.982 174.600 -0.125 0.000 0.952 587 S CA -0.485 57.692 58.200 -0.039 0.000 0.949 587 S CB -0.687 62.521 63.200 0.013 0.000 0.786 587 S HN 0.363 nan 8.310 nan 0.000 0.478 588 V N -2.805 117.003 119.914 -0.176 0.000 3.130 588 V HA 0.773 4.889 4.120 -0.007 0.000 0.310 588 V C -0.068 175.821 176.094 -0.340 0.000 1.158 588 V CA -0.985 61.168 62.300 -0.246 0.000 1.029 588 V CB 1.303 32.972 31.823 -0.257 0.000 1.057 588 V HN 0.112 nan 8.190 nan 0.000 0.436 589 S N 0.400 115.922 115.700 -0.296 0.000 2.593 589 S HA 0.574 5.039 4.470 -0.007 0.000 0.269 589 S C -0.563 173.810 174.600 -0.378 0.000 1.334 589 S CA 0.108 58.179 58.200 -0.216 0.000 1.015 589 S CB -0.087 63.055 63.200 -0.095 0.000 0.912 589 S HN 1.001 nan 8.310 nan 0.000 0.541 590 H N -0.263 118.830 119.070 0.038 0.000 2.974 590 H HA 0.324 4.876 4.556 -0.007 0.000 0.366 590 H C -0.989 174.367 175.328 0.046 0.000 1.155 590 H CA -0.803 55.268 56.048 0.038 0.000 1.186 590 H CB 1.857 31.642 29.762 0.038 0.000 1.799 590 H HN 0.484 nan 8.280 nan 0.000 0.541 591 T N 2.978 117.648 114.554 0.193 0.000 2.749 591 T HA 0.362 4.708 4.350 -0.007 0.000 0.287 591 T C -0.414 174.339 174.700 0.088 0.000 0.970 591 T CA -0.636 61.532 62.100 0.115 0.000 0.980 591 T CB 0.529 69.452 68.868 0.092 0.000 0.924 591 T HN 0.147 nan 8.240 nan 0.000 0.456 592 V N 4.402 124.351 119.914 0.058 0.000 2.417 592 V HA 0.379 4.494 4.120 -0.007 0.000 0.291 592 V C -0.039 176.063 176.094 0.013 0.000 1.024 592 V CA -1.171 61.149 62.300 0.033 0.000 0.861 592 V CB 1.581 33.421 31.823 0.028 0.000 0.985 592 V HN 0.740 nan 8.190 nan 0.000 0.436 593 N N 3.458 122.174 118.700 0.027 0.000 2.469 593 N HA 0.266 5.002 4.740 -0.007 0.000 0.239 593 N C -0.448 175.080 175.510 0.031 0.000 1.053 593 N CA -0.102 52.969 53.050 0.034 0.000 0.937 593 N CB 1.546 40.067 38.487 0.057 0.000 1.163 593 N HN 0.462 nan 8.380 nan 0.000 0.509 594 V N 4.399 124.312 119.914 -0.002 0.000 2.427 594 V HA 0.192 4.308 4.120 -0.007 0.000 0.268 594 V C -1.605 174.494 176.094 0.008 0.000 1.046 594 V CA -1.307 60.978 62.300 -0.025 0.000 0.970 594 V CB 1.067 32.841 31.823 -0.081 0.000 1.001 594 V HN 0.453 nan 8.190 nan 0.000 0.476 595 P HA 0.064 nan 4.420 nan 0.000 0.230 595 P C 0.937 178.101 177.300 -0.227 0.000 1.791 595 P CA 0.007 63.116 63.100 0.014 0.000 1.020 595 P CB 0.550 32.240 31.700 -0.017 0.000 1.977 596 V N -1.121 118.757 119.914 -0.060 0.000 3.186 596 V HA -0.136 3.980 4.120 -0.007 0.000 0.270 596 V C 1.916 177.975 176.094 -0.058 0.000 1.149 596 V CA 0.504 62.742 62.300 -0.104 0.000 1.160 596 V CB -1.648 30.156 31.823 -0.032 0.000 0.758 596 V HN 0.409 nan 8.190 nan 0.000 0.516 597 W N -0.056 121.262 121.300 0.030 0.000 2.425 597 W HA -0.031 4.625 4.660 -0.007 0.000 0.277 597 W C 1.718 178.335 176.519 0.163 0.000 1.231 597 W CA 0.734 58.135 57.345 0.093 0.000 1.248 597 W CB -1.065 28.459 29.460 0.107 0.000 1.117 597 W HN 0.295 nan 8.180 nan 0.000 0.568 598 Q N 0.754 120.150 119.800 -0.674 0.000 2.291 598 Q HA -0.100 4.236 4.340 -0.007 0.000 0.206 598 Q C 1.750 177.415 176.000 -0.557 0.000 0.976 598 Q CA 0.995 56.393 55.803 -0.675 0.000 0.875 598 Q CB -0.186 28.030 28.738 -0.870 0.000 0.927 598 Q HN 0.332 nan 8.270 nan 0.000 0.450 599 L N -0.435 120.503 121.223 -0.475 0.000 2.667 599 L HA 0.151 4.487 4.340 -0.007 0.000 0.232 599 L C 0.429 177.095 176.870 -0.341 0.000 1.138 599 L CA 0.238 54.694 54.840 -0.639 0.000 0.921 599 L CB 0.080 41.791 42.059 -0.581 0.000 1.180 599 L HN -0.095 nan 8.230 nan 0.000 0.487 600 S N -0.053 115.602 115.700 -0.075 0.000 3.698 600 S HA -0.208 4.258 4.470 -0.007 0.000 0.338 600 S C 0.578 175.220 174.600 0.071 0.000 1.089 600 S CA 0.433 58.699 58.200 0.110 0.000 0.991 600 S CB -1.397 61.871 63.200 0.114 0.000 0.909 600 S HN 0.380 nan 8.310 nan 0.000 0.485 601 M N 1.690 121.320 119.600 0.050 0.000 2.156 601 M HA 0.191 4.667 4.480 -0.007 0.000 0.345 601 M C -2.204 174.153 176.300 0.094 0.000 1.398 601 M CA -1.615 53.714 55.300 0.048 0.000 1.148 601 M CB 0.323 32.935 32.600 0.021 0.000 1.663 601 M HN -0.059 nan 8.290 nan 0.000 0.464 602 P HA -0.024 nan 4.420 nan 0.000 0.266 602 P C -0.834 176.513 177.300 0.079 0.000 1.193 602 P CA 0.248 63.399 63.100 0.085 0.000 0.770 602 P CB 0.369 32.111 31.700 0.069 0.000 0.836 603 N N 0.833 119.577 118.700 0.072 0.000 2.508 603 N HA 0.258 4.994 4.740 -0.007 0.000 0.264 603 N C 1.363 176.904 175.510 0.053 0.000 1.216 603 N CA 0.779 53.867 53.050 0.062 0.000 0.943 603 N CB 0.129 38.644 38.487 0.047 0.000 1.113 603 N HN 0.696 nan 8.380 nan 0.000 0.447 604 G N 0.344 109.175 108.800 0.052 0.000 2.347 604 G HA2 -0.359 3.596 3.960 -0.007 0.000 0.247 604 G HA3 -0.359 3.596 3.960 -0.007 0.000 0.247 604 G C 0.304 175.234 174.900 0.050 0.000 1.037 604 G CA 0.527 45.655 45.100 0.046 0.000 0.622 604 G HN 0.769 nan 8.290 nan 0.000 0.521 605 S N 0.754 116.486 115.700 0.055 0.000 2.579 605 S HA 0.566 5.032 4.470 -0.007 0.000 0.275 605 S C 0.480 175.119 174.600 0.064 0.000 1.345 605 S CA 0.924 59.158 58.200 0.056 0.000 1.031 605 S CB 1.333 64.567 63.200 0.057 0.000 0.892 605 S HN 1.704 nan 8.310 nan 0.000 0.529 606 T N -0.702 113.891 114.554 0.064 0.000 2.929 606 T HA 0.692 5.038 4.350 -0.007 0.000 0.284 606 T C -0.286 174.466 174.700 0.088 0.000 1.014 606 T CA -0.783 61.364 62.100 0.077 0.000 1.051 606 T CB 1.307 70.213 68.868 0.063 0.000 1.028 606 T HN 0.945 nan 8.240 nan 0.000 0.485 607 V N 0.849 120.834 119.914 0.119 0.000 3.040 607 V HA 0.791 4.907 4.120 -0.007 0.000 0.312 607 V C -1.002 175.195 176.094 0.170 0.000 1.115 607 V CA -0.453 61.920 62.300 0.122 0.000 0.998 607 V CB 2.604 34.492 31.823 0.107 0.000 1.042 607 V HN 1.245 nan 8.190 nan 0.000 0.433 608 T N 3.111 117.752 114.554 0.145 0.000 2.879 608 T HA 0.289 4.635 4.350 -0.007 0.000 0.290 608 T C -1.132 173.660 174.700 0.154 0.000 0.993 608 T CA -0.260 61.940 62.100 0.166 0.000 0.975 608 T CB 1.224 70.163 68.868 0.118 0.000 0.981 608 T HN 0.785 nan 8.240 nan 0.000 0.439 609 D N 3.045 123.582 120.400 0.229 0.000 2.498 609 D HA 0.105 4.741 4.640 -0.007 0.000 0.229 609 D C 1.214 177.571 176.300 0.095 0.000 1.188 609 D CA -0.431 53.667 54.000 0.164 0.000 1.028 609 D CB 0.372 41.334 40.800 0.271 0.000 1.087 609 D HN 0.169 nan 8.370 nan 0.000 0.510 610 K N 2.454 122.891 120.400 0.062 0.000 2.521 610 K HA -0.139 4.177 4.320 -0.007 0.000 0.198 610 K C 1.371 177.995 176.600 0.040 0.000 1.046 610 K CA 0.628 56.953 56.287 0.062 0.000 0.931 610 K CB 0.079 32.627 32.500 0.080 0.000 0.764 610 K HN 0.611 nan 8.250 nan 0.000 0.487 611 I N 0.203 120.792 120.570 0.033 0.000 3.035 611 I HA -0.128 4.038 4.170 -0.007 0.000 0.271 611 I C 1.921 178.046 176.117 0.013 0.000 1.190 611 I CA 1.184 62.499 61.300 0.026 0.000 1.472 611 I CB 0.052 38.071 38.000 0.032 0.000 1.116 611 I HN 0.193 nan 8.210 nan 0.000 0.443 612 T N -3.906 110.633 114.554 -0.025 0.000 2.955 612 T HA 0.319 4.664 4.350 -0.007 0.000 0.251 612 T C 1.577 176.112 174.700 -0.276 0.000 1.002 612 T CA 0.622 62.604 62.100 -0.197 0.000 0.970 612 T CB 1.034 69.706 68.868 -0.326 0.000 1.091 612 T HN 0.354 nan 8.240 nan 0.000 0.495 613 G N 1.256 109.999 108.800 -0.096 0.000 2.217 613 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.246 613 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.246 613 G C -0.036 174.893 174.900 0.049 0.000 0.990 613 G CA 0.129 45.215 45.100 -0.023 0.000 0.627 613 G HN 0.808 nan 8.290 nan 0.000 0.522 614 H N 1.091 120.176 119.070 0.026 0.000 2.803 614 H HA 0.477 5.029 4.556 -0.007 0.000 0.330 614 H C 0.625 175.848 175.328 -0.176 0.000 1.057 614 H CA 0.491 56.484 56.048 -0.091 0.000 1.458 614 H CB 1.165 30.871 29.762 -0.093 0.000 1.470 614 H HN 0.236 nan 8.280 nan 0.000 0.560 615 S N 3.045 118.650 115.700 -0.159 0.000 2.617 615 S HA 0.391 4.856 4.470 -0.007 0.000 0.283 615 S C -1.176 173.136 174.600 -0.480 0.000 1.189 615 S CA -0.536 57.566 58.200 -0.163 0.000 1.036 615 S CB 0.486 63.654 63.200 -0.053 0.000 1.014 615 S HN 0.479 nan 8.310 nan 0.000 0.522 616 Y N 0.213 120.548 120.300 0.059 0.000 2.605 616 Y HA 0.502 5.048 4.550 -0.007 0.000 0.343 616 Y C 0.286 176.211 175.900 0.041 0.000 1.036 616 Y CA -0.820 57.309 58.100 0.048 0.000 1.065 616 Y CB 2.209 40.699 38.460 0.050 0.000 1.288 616 Y HN 0.522 nan 8.280 nan 0.000 0.481 617 T N 1.440 116.114 114.554 0.201 0.000 2.841 617 T HA 0.440 4.785 4.350 -0.007 0.000 0.283 617 T C -0.992 173.779 174.700 0.120 0.000 1.000 617 T CA -0.717 61.457 62.100 0.125 0.000 0.977 617 T CB 1.340 70.257 68.868 0.081 0.000 0.979 617 T HN 0.307 nan 8.240 nan 0.000 0.446 618 V N 4.474 124.446 119.914 0.097 0.000 2.405 618 V HA 0.263 4.379 4.120 -0.007 0.000 0.264 618 V C 0.064 176.204 176.094 0.077 0.000 1.048 618 V CA -0.083 62.270 62.300 0.089 0.000 0.966 618 V CB 0.231 32.106 31.823 0.086 0.000 1.015 618 V HN 0.800 nan 8.190 nan 0.000 0.477 619 Q N 4.055 123.900 119.800 0.075 0.000 2.323 619 Q HA 0.435 4.771 4.340 -0.007 0.000 0.271 619 Q C -0.146 175.885 176.000 0.052 0.000 1.048 619 Q CA -0.846 54.990 55.803 0.056 0.000 0.792 619 Q CB 1.709 30.477 28.738 0.051 0.000 1.280 619 Q HN 0.714 nan 8.270 nan 0.000 0.441 620 N N 1.316 120.034 118.700 0.030 0.000 2.714 620 N HA -0.219 4.516 4.740 -0.007 0.000 0.253 620 N C 0.518 176.043 175.510 0.024 0.000 1.024 620 N CA 1.169 54.220 53.050 0.002 0.000 0.726 620 N CB -0.862 37.621 38.487 -0.006 0.000 0.908 620 N HN 1.182 nan 8.380 nan 0.000 0.542 621 G N -1.392 107.451 108.800 0.073 0.000 2.225 621 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.272 621 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.272 621 G C 0.284 175.367 174.900 0.304 0.000 0.996 621 G CA 1.342 46.569 45.100 0.211 0.000 0.710 621 G HN 0.433 nan 8.290 nan 0.000 0.522 622 M N -1.235 118.469 119.600 0.173 0.000 2.727 622 M HA 0.774 5.250 4.480 -0.007 0.000 0.300 622 M C -0.332 176.022 176.300 0.089 0.000 1.246 622 M CA -1.148 54.239 55.300 0.145 0.000 0.835 622 M CB 2.034 34.706 32.600 0.120 0.000 1.755 622 M HN 0.040 nan 8.290 nan 0.000 0.473 623 V N 0.632 120.575 119.914 0.048 0.000 2.610 623 V HA 0.346 4.461 4.120 -0.007 0.000 0.298 623 V C -0.744 175.322 176.094 -0.048 0.000 1.067 623 V CA -0.590 61.713 62.300 0.005 0.000 0.894 623 V CB 2.241 34.038 31.823 -0.044 0.000 1.015 623 V HN 0.919 nan 8.190 nan 0.000 0.432 624 T N 4.601 119.142 114.554 -0.022 0.000 2.733 624 T HA 0.573 4.919 4.350 -0.007 0.000 0.294 624 T C -0.520 174.107 174.700 -0.122 0.000 0.956 624 T CA -0.176 61.909 62.100 -0.024 0.000 0.987 624 T CB 1.390 70.288 68.868 0.050 0.000 0.920 624 T HN 0.492 nan 8.240 nan 0.000 0.470 625 V N 2.851 122.671 119.914 -0.157 0.000 2.760 625 V HA 0.831 4.947 4.120 -0.007 0.000 0.309 625 V C -0.856 175.235 176.094 -0.005 0.000 1.077 625 V CA -0.868 61.311 62.300 -0.201 0.000 0.910 625 V CB 1.691 33.262 31.823 -0.420 0.000 1.008 625 V HN 1.025 nan 8.190 nan 0.000 0.424 626 A N 5.888 128.757 122.820 0.083 0.000 2.301 626 A HA 0.844 5.160 4.320 -0.007 0.000 0.312 626 A C -0.869 176.798 177.584 0.138 0.000 1.182 626 A CA -0.426 51.678 52.037 0.112 0.000 0.826 626 A CB 1.256 20.327 19.000 0.118 0.000 1.134 626 A HN 1.177 nan 8.150 nan 0.000 0.501 627 V N 3.069 123.070 119.914 0.146 0.000 2.638 627 V HA 0.271 4.387 4.120 -0.007 0.000 0.306 627 V C -0.538 175.662 176.094 0.177 0.000 1.052 627 V CA -1.028 61.387 62.300 0.193 0.000 0.885 627 V CB 1.878 33.824 31.823 0.205 0.000 0.999 627 V HN 0.941 nan 8.190 nan 0.000 0.424 628 D N 2.435 122.957 120.400 0.202 0.000 2.368 628 D HA 0.223 4.859 4.640 -0.007 0.000 0.240 628 D C 0.666 177.076 176.300 0.184 0.000 1.169 628 D CA 0.430 54.519 54.000 0.147 0.000 0.906 628 D CB 1.440 42.344 40.800 0.173 0.000 1.187 628 D HN 0.787 nan 8.370 nan 0.000 0.435 629 G N -0.170 108.647 108.800 0.028 0.000 2.414 629 G HA2 -0.011 3.944 3.960 -0.007 0.000 0.236 629 G HA3 -0.011 3.944 3.960 -0.007 0.000 0.236 629 G C -0.234 174.804 174.900 0.231 0.000 1.293 629 G CA 0.163 45.265 45.100 0.003 0.000 0.869 629 G HN 0.758 nan 8.290 nan 0.000 0.556 630 H N -1.161 118.022 119.070 0.188 0.000 2.672 630 H HA -0.190 4.361 4.556 -0.007 0.000 0.325 630 H C -0.404 175.265 175.328 0.568 0.000 1.158 630 H CA 1.783 58.002 56.048 0.285 0.000 1.134 630 H CB -1.730 28.192 29.762 0.267 0.000 1.553 630 H HN 0.726 nan 8.280 nan 0.000 0.419 631 Y N -1.531 118.972 120.300 0.339 0.000 2.905 631 Y HA 0.636 5.182 4.550 -0.007 0.000 0.322 631 Y C 0.129 176.164 175.900 0.225 0.000 1.455 631 Y CA -0.215 58.084 58.100 0.331 0.000 1.083 631 Y CB 1.687 40.388 38.460 0.402 0.000 1.473 631 Y HN 0.330 nan 8.280 nan 0.000 0.449 632 G N 0.280 109.113 108.800 0.055 0.000 2.576 632 G HA2 0.651 4.607 3.960 -0.007 0.000 0.290 632 G HA3 0.651 4.607 3.960 -0.007 0.000 0.290 632 G C -2.230 172.700 174.900 0.052 0.000 1.442 632 G CA -0.221 44.927 45.100 0.080 0.000 0.792 632 G HN 0.871 nan 8.290 nan 0.000 0.491 633 A N -0.784 122.061 122.820 0.041 0.000 2.354 633 A HA 0.820 5.136 4.320 -0.007 0.000 0.321 633 A C -0.733 176.823 177.584 -0.046 0.000 1.125 633 A CA -0.709 51.343 52.037 0.024 0.000 0.799 633 A CB 2.082 21.096 19.000 0.023 0.000 1.293 633 A HN 1.429 nan 8.150 nan 0.000 0.452 634 V N 2.569 122.458 119.914 -0.041 0.000 2.384 634 V HA 0.185 4.300 4.120 -0.007 0.000 0.257 634 V C -0.503 175.541 176.094 -0.084 0.000 0.969 634 V CA -0.046 62.200 62.300 -0.089 0.000 0.910 634 V CB 0.156 31.930 31.823 -0.081 0.000 1.150 634 V HN 0.690 nan 8.190 nan 0.000 0.481 635 L N 3.323 124.493 121.223 -0.089 0.000 2.638 635 L HA 0.484 4.820 4.340 -0.007 0.000 0.273 635 L C 0.737 177.555 176.870 -0.087 0.000 1.147 635 L CA 0.570 55.377 54.840 -0.055 0.000 0.941 635 L CB 0.085 42.094 42.059 -0.083 0.000 1.251 635 L HN 0.602 nan 8.230 nan 0.000 0.479 636 A N 4.903 127.682 122.820 -0.068 0.000 2.374 636 A HA 0.800 5.116 4.320 -0.007 0.000 0.317 636 A C -0.537 177.053 177.584 0.010 0.000 1.094 636 A CA -0.519 51.449 52.037 -0.115 0.000 0.765 636 A CB 1.811 20.602 19.000 -0.349 0.000 1.268 636 A HN 0.730 nan 8.150 nan 0.000 0.438 637 Q N 0.000 119.819 119.800 0.032 0.000 2.315 637 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 637 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 637 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 637 Q HN 0.000 nan 8.270 nan 0.000 0.481