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 1z03_1_D DATA FIRST_RESID 16 DATA SEQUENCE ISDARANNAK TQSQYQPYKD AAWGFINHWY PALFTHELEE DQVQGIQICG DATA SEQUENCE VPIVLRRVNG KVFALKDQCL HRGVRLSEKP TCFTKSTISC WYHGFTFDLE DATA SEQUENCE TGKLVTIVAN PEDKLIGTTG VTTYPVHEVN GMIFVFVRED DFPDEDVPPL DATA SEQUENCE AHDLPFRFPE RSEQFPHPLW PSSPSVLDDN AVVHGMHRTG FGNWRIACEN DATA SEQUENCE GFDNAHILVH KDNTIVHAMD WVLPLGLLPT SDDCIAVVED DDGPKGMMQW DATA SEQUENCE LFTDKWAPVL ENQELGLKVE GLKGRHYRTS VVLPGVLMVE NWPEEHVVQY DATA SEQUENCE EWYVPITDDT HEYWEILVRV CPTDEDRKKF QYRYDHMYKP LCLHGFNDSD DATA SEQUENCE LYAREAMQNF YYDGTGWDDE QLVATDISPI TWRKLASRWN RGIAKPGRGV DATA SEQUENCE AGAVKDTSLI FKQTADGKRP GYKVEQI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.023 38.000 0.037 0.000 1.214 17 S N 2.858 118.575 115.700 0.028 0.000 2.580 17 S HA 0.204 4.674 4.470 0.000 0.000 0.274 17 S C 0.718 175.335 174.600 0.029 0.000 1.329 17 S CA -0.167 58.048 58.200 0.025 0.000 1.036 17 S CB 0.883 64.097 63.200 0.023 0.000 0.919 17 S HN 0.558 nan 8.310 nan 0.000 0.515 18 D N 3.096 123.511 120.400 0.025 0.000 2.347 18 D HA 0.112 4.752 4.640 0.000 0.000 0.215 18 D C 1.579 177.896 176.300 0.028 0.000 0.976 18 D CA 0.843 54.858 54.000 0.026 0.000 0.884 18 D CB -0.215 40.598 40.800 0.020 0.000 0.915 18 D HN 0.558 nan 8.370 nan 0.000 0.526 19 A N 0.966 123.802 122.820 0.028 0.000 2.208 19 A HA -0.023 4.297 4.320 0.000 0.000 0.209 19 A C 1.099 178.705 177.584 0.037 0.000 1.161 19 A CA -0.191 51.863 52.037 0.029 0.000 0.782 19 A CB -0.416 18.598 19.000 0.024 0.000 0.816 19 A HN 0.234 nan 8.150 nan 0.000 0.477 20 R N -1.149 119.377 120.500 0.044 0.000 2.643 20 R HA 0.507 4.847 4.340 0.000 0.000 0.270 20 R C 0.902 177.242 176.300 0.066 0.000 1.061 20 R CA 0.332 56.467 56.100 0.057 0.000 1.107 20 R CB 0.530 30.870 30.300 0.065 0.000 0.999 20 R HN -0.023 nan 8.270 nan 0.000 0.460 21 A N 2.900 125.767 122.820 0.078 0.000 1.969 21 A HA -0.198 4.122 4.320 0.000 0.000 0.218 21 A C 0.910 178.559 177.584 0.109 0.000 1.169 21 A CA 1.292 53.382 52.037 0.088 0.000 0.635 21 A CB -0.890 18.167 19.000 0.096 0.000 0.810 21 A HN 0.970 nan 8.150 nan 0.000 0.445 22 N N 1.287 120.066 118.700 0.131 0.000 3.245 22 N HA 0.075 4.815 4.740 0.000 0.000 0.296 22 N C -0.155 175.419 175.510 0.107 0.000 1.254 22 N CA -0.290 52.859 53.050 0.165 0.000 1.190 22 N CB -0.292 38.342 38.487 0.244 0.000 1.460 22 N HN 0.671 nan 8.380 nan 0.000 0.538 23 N N 0.111 118.854 118.700 0.072 0.000 2.317 23 N HA 0.081 4.821 4.740 0.000 0.000 0.245 23 N C 1.052 176.570 175.510 0.013 0.000 1.294 23 N CA -0.425 52.650 53.050 0.042 0.000 0.924 23 N CB 0.693 39.200 38.487 0.034 0.000 1.186 23 N HN 0.236 nan 8.380 nan 0.000 0.495 24 A N 0.641 123.462 122.820 0.002 0.000 1.903 24 A HA -0.261 4.059 4.320 0.000 0.000 0.219 24 A C 2.194 179.750 177.584 -0.047 0.000 1.191 24 A CA 1.588 53.613 52.037 -0.021 0.000 0.638 24 A CB -0.780 18.213 19.000 -0.011 0.000 0.823 24 A HN 0.782 nan 8.150 nan 0.000 0.451 25 K N -0.626 119.756 120.400 -0.029 0.000 2.032 25 K HA -0.135 4.185 4.320 0.000 0.000 0.209 25 K C 2.062 178.626 176.600 -0.060 0.000 1.048 25 K CA 2.214 58.480 56.287 -0.035 0.000 0.927 25 K CB -0.941 31.552 32.500 -0.011 0.000 0.712 25 K HN 0.492 nan 8.250 nan 0.000 0.441 26 T N 1.871 116.400 114.554 -0.042 0.000 2.708 26 T HA -0.127 4.223 4.350 0.000 0.000 0.266 26 T C 1.950 176.488 174.700 -0.269 0.000 1.037 26 T CA 1.426 63.501 62.100 -0.041 0.000 1.146 26 T CB -0.108 68.801 68.868 0.067 0.000 0.865 26 T HN 0.404 nan 8.240 nan 0.000 0.435 27 Q N 1.103 120.698 119.800 -0.342 0.000 2.170 27 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 27 Q C 2.624 178.239 176.000 -0.643 0.000 0.976 27 Q CA 1.571 56.927 55.803 -0.746 0.000 0.858 27 Q CB -0.326 28.246 28.738 -0.277 0.000 0.907 27 Q HN 0.649 nan 8.270 nan 0.000 0.433 28 S N 0.132 115.644 115.700 -0.314 0.000 2.507 28 S HA -0.126 4.344 4.470 0.000 0.000 0.235 28 S C 1.559 176.052 174.600 -0.179 0.000 0.988 28 S CA 0.680 58.763 58.200 -0.196 0.000 0.944 28 S CB -0.002 63.134 63.200 -0.107 0.000 0.762 28 S HN 0.350 nan 8.310 nan 0.000 0.526 29 Q N 0.085 119.749 119.800 -0.227 0.000 2.403 29 Q HA 0.117 4.458 4.340 0.000 0.000 0.203 29 Q C -0.222 175.775 176.000 -0.004 0.000 0.932 29 Q CA 0.341 56.088 55.803 -0.093 0.000 0.945 29 Q CB 0.093 28.817 28.738 -0.024 0.000 1.045 29 Q HN 1.044 nan 8.270 nan 0.000 0.511 30 Y N -2.939 117.367 120.300 0.010 0.000 2.629 30 Y HA 0.416 4.966 4.550 0.000 0.000 0.282 30 Y C 1.095 177.023 175.900 0.048 0.000 0.994 30 Y CA -0.775 57.332 58.100 0.011 0.000 1.126 30 Y CB -0.416 38.020 38.460 -0.040 0.000 1.187 30 Y HN -0.179 nan 8.280 nan 0.000 0.600 31 Q N 2.386 122.234 119.800 0.080 0.000 2.079 31 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 31 Q C -1.003 175.047 176.000 0.085 0.000 0.974 31 Q CA 1.788 57.624 55.803 0.055 0.000 0.840 31 Q CB -0.963 27.774 28.738 -0.003 0.000 0.898 31 Q HN 0.373 nan 8.270 nan 0.000 0.430 32 P HA -0.145 nan 4.420 nan 0.000 0.218 32 P C 0.539 177.961 177.300 0.203 0.000 1.148 32 P CA 1.053 64.239 63.100 0.143 0.000 0.822 32 P CB -0.227 31.561 31.700 0.147 0.000 0.784 33 Y N 1.068 121.425 120.300 0.096 0.000 2.200 33 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 33 Y C 1.981 177.715 175.900 -0.277 0.000 1.137 33 Y CA 1.647 59.760 58.100 0.022 0.000 1.163 33 Y CB -0.290 38.155 38.460 -0.026 0.000 0.988 33 Y HN -0.193 nan 8.280 nan 0.000 0.518 34 K N -0.249 120.063 120.400 -0.146 0.000 2.147 34 K HA -0.160 4.160 4.320 0.000 0.000 0.205 34 K C 1.106 177.440 176.600 -0.443 0.000 1.049 34 K CA 1.484 57.459 56.287 -0.519 0.000 0.936 34 K CB -0.113 32.249 32.500 -0.229 0.000 0.722 34 K HN 0.360 nan 8.250 nan 0.000 0.446 35 D N 0.202 120.479 120.400 -0.206 0.000 2.355 35 D HA -0.019 4.621 4.640 0.000 0.000 0.218 35 D C 0.534 176.773 176.300 -0.101 0.000 1.004 35 D CA 0.385 54.315 54.000 -0.117 0.000 0.880 35 D CB 0.278 41.064 40.800 -0.023 0.000 0.911 35 D HN 0.102 nan 8.370 nan 0.000 0.528 36 A N 0.405 123.099 122.820 -0.209 0.000 2.988 36 A HA 0.524 4.845 4.320 0.000 0.000 0.288 36 A C 1.803 179.309 177.584 -0.130 0.000 1.385 36 A CA 0.179 52.090 52.037 -0.210 0.000 1.001 36 A CB -0.278 18.403 19.000 -0.532 0.000 1.071 36 A HN 0.085 nan 8.150 nan 0.000 0.608 37 A N -0.465 122.311 122.820 -0.074 0.000 1.940 37 A HA -0.143 4.177 4.320 0.000 0.000 0.219 37 A C 1.475 179.108 177.584 0.081 0.000 1.176 37 A CA 1.211 53.222 52.037 -0.044 0.000 0.631 37 A CB -0.600 18.361 19.000 -0.064 0.000 0.814 37 A HN 0.798 nan 8.150 nan 0.000 0.446 38 W N -0.640 120.692 121.300 0.054 0.000 3.180 38 W HA 0.407 5.067 4.660 0.000 0.000 0.254 38 W C 1.260 177.721 176.519 -0.096 0.000 1.318 38 W CA 1.164 58.522 57.345 0.022 0.000 1.608 38 W CB -0.248 29.205 29.460 -0.011 0.000 1.124 38 W HN 0.684 nan 8.180 nan 0.000 0.694 39 G N -0.325 108.500 108.800 0.043 0.000 2.603 39 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 39 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 39 G C -1.030 173.690 174.900 -0.301 0.000 1.286 39 G CA -1.359 43.484 45.100 -0.427 0.000 0.871 39 G HN -0.050 nan 8.290 nan 0.000 0.568 40 F N 0.217 120.100 119.950 -0.111 0.000 2.405 40 F HA 0.612 5.139 4.527 0.000 0.000 0.355 40 F C 1.167 177.034 175.800 0.110 0.000 1.121 40 F CA -0.669 57.344 58.000 0.023 0.000 1.112 40 F CB 1.349 40.292 39.000 -0.095 0.000 1.126 40 F HN 0.554 nan 8.300 nan 0.000 0.481 41 I N 3.598 124.347 120.570 0.299 0.000 2.783 41 I HA 0.292 4.462 4.170 0.000 0.000 0.312 41 I C -0.050 176.078 176.117 0.018 0.000 0.988 41 I CA -0.370 61.006 61.300 0.125 0.000 1.182 41 I CB 0.954 38.972 38.000 0.031 0.000 1.368 41 I HN 0.825 nan 8.210 nan 0.000 0.511 42 N N 2.197 120.664 118.700 -0.388 0.000 2.862 42 N HA -0.181 4.559 4.740 0.000 0.000 0.246 42 N C -1.319 173.584 175.510 -1.010 0.000 1.111 42 N CA 0.220 52.702 53.050 -0.945 0.000 0.688 42 N CB -1.328 36.763 38.487 -0.661 0.000 1.018 42 N HN 0.573 nan 8.380 nan 0.000 0.556 43 H N -1.768 116.764 119.070 -0.897 0.000 2.946 43 H HA 0.481 5.037 4.556 0.000 0.000 0.365 43 H C -0.941 174.036 175.328 -0.586 0.000 1.197 43 H CA -0.425 55.325 56.048 -0.495 0.000 1.131 43 H CB 0.751 30.306 29.762 -0.345 0.000 1.849 43 H HN 0.145 nan 8.280 nan 0.000 0.555 44 W N 1.717 122.967 121.300 -0.083 0.000 2.316 44 W HA 0.422 5.082 4.660 0.000 0.000 0.311 44 W C -0.867 175.476 176.519 -0.294 0.000 1.217 44 W CA 0.028 57.357 57.345 -0.026 0.000 1.199 44 W CB 0.486 29.968 29.460 0.037 0.000 1.202 44 W HN 0.383 nan 8.180 nan 0.000 0.528 45 Y N 3.077 123.527 120.300 0.250 0.000 2.553 45 Y HA 0.375 4.925 4.550 0.000 0.000 0.347 45 Y C -1.992 173.714 175.900 -0.324 0.000 1.019 45 Y CA -2.946 55.126 58.100 -0.047 0.000 1.032 45 Y CB 2.046 40.409 38.460 -0.162 0.000 1.284 45 Y HN 0.132 nan 8.280 nan 0.000 0.466 46 P HA 0.201 nan 4.420 nan 0.000 0.281 46 P C -0.526 176.113 177.300 -1.101 0.000 1.252 46 P CA 0.221 62.268 63.100 -1.756 0.000 0.778 46 P CB 1.983 31.779 31.700 -3.172 0.000 0.895 47 A N 4.791 127.216 122.820 -0.659 0.000 1.938 47 A HA 0.348 4.668 4.320 0.000 0.000 0.207 47 A C 0.745 178.357 177.584 0.046 0.000 1.292 47 A CA 0.883 52.822 52.037 -0.163 0.000 0.700 47 A CB -0.113 18.825 19.000 -0.104 0.000 0.947 47 A HN 0.526 nan 8.150 nan 0.000 0.476 48 L N -2.193 118.993 121.223 -0.062 0.000 2.479 48 L HA 0.488 4.828 4.340 0.000 0.000 0.255 48 L C -1.310 175.527 176.870 -0.056 0.000 1.026 48 L CA -0.860 54.004 54.840 0.040 0.000 0.842 48 L CB 1.959 44.039 42.059 0.036 0.000 1.444 48 L HN 0.296 nan 8.230 nan 0.000 0.409 49 F N -0.333 119.620 119.950 0.006 0.000 2.382 49 F HA 0.173 4.700 4.527 0.000 0.000 0.331 49 F C 1.690 177.344 175.800 -0.244 0.000 1.121 49 F CA -0.045 57.848 58.000 -0.179 0.000 1.183 49 F CB 1.542 40.238 39.000 -0.507 0.000 1.207 49 F HN 0.528 nan 8.300 nan 0.000 0.555 50 T N -0.011 114.587 114.554 0.073 0.000 2.699 50 T HA -0.293 4.057 4.350 0.000 0.000 0.268 50 T C 1.725 176.461 174.700 0.060 0.000 1.036 50 T CA 2.253 64.387 62.100 0.057 0.000 1.147 50 T CB -0.640 68.283 68.868 0.091 0.000 0.862 50 T HN 0.706 nan 8.240 nan 0.000 0.446 51 H N 0.974 120.129 119.070 0.141 0.000 2.543 51 H HA 0.121 4.677 4.556 0.000 0.000 0.286 51 H C 1.647 177.034 175.328 0.098 0.000 1.037 51 H CA 1.085 57.188 56.048 0.091 0.000 1.250 51 H CB -0.492 29.297 29.762 0.044 0.000 1.373 51 H HN 0.420 nan 8.280 nan 0.000 0.580 52 E N -0.268 119.944 120.200 0.019 0.000 2.478 52 E HA 0.124 4.474 4.350 0.000 0.000 0.194 52 E C -0.472 176.178 176.600 0.083 0.000 1.045 52 E CA -0.010 56.451 56.400 0.101 0.000 0.868 52 E CB 0.438 30.180 29.700 0.070 0.000 0.885 52 E HN 0.274 nan 8.360 nan 0.000 0.505 53 L N 1.576 122.843 121.223 0.072 0.000 2.529 53 L HA 0.236 4.576 4.340 0.000 0.000 0.260 53 L C -0.736 176.175 176.870 0.070 0.000 0.997 53 L CA -0.195 54.683 54.840 0.063 0.000 0.885 53 L CB 1.255 43.345 42.059 0.052 0.000 1.185 53 L HN -0.185 nan 8.230 nan 0.000 0.442 54 E N 1.109 121.350 120.200 0.069 0.000 2.322 54 E HA 0.237 4.587 4.350 0.000 0.000 0.257 54 E C -0.593 176.044 176.600 0.061 0.000 1.155 54 E CA -0.856 55.583 56.400 0.066 0.000 0.936 54 E CB 0.828 30.565 29.700 0.061 0.000 1.130 54 E HN 0.438 nan 8.360 nan 0.000 0.465 55 E N 1.133 121.369 120.200 0.059 0.000 2.558 55 E HA -0.155 4.196 4.350 0.000 0.000 0.255 55 E C -0.661 175.972 176.600 0.054 0.000 0.968 55 E CA 0.621 57.057 56.400 0.060 0.000 0.939 55 E CB -0.078 29.654 29.700 0.053 0.000 0.921 55 E HN 0.457 nan 8.360 nan 0.000 0.477 56 D N 1.635 122.072 120.400 0.061 0.000 3.046 56 D HA -0.232 4.408 4.640 0.000 0.000 0.210 56 D C -0.537 175.787 176.300 0.040 0.000 1.124 56 D CA 1.307 55.337 54.000 0.049 0.000 0.986 56 D CB -0.955 39.867 40.800 0.036 0.000 1.118 56 D HN 0.705 nan 8.370 nan 0.000 0.416 57 Q N 0.095 119.923 119.800 0.047 0.000 2.259 57 Q HA 0.482 4.822 4.340 0.000 0.000 0.246 57 Q C -0.764 175.261 176.000 0.042 0.000 0.920 57 Q CA -0.400 55.425 55.803 0.038 0.000 0.895 57 Q CB 1.366 30.129 28.738 0.043 0.000 1.220 57 Q HN 0.027 nan 8.270 nan 0.000 0.439 58 V N 3.431 123.362 119.914 0.028 0.000 2.540 58 V HA 0.373 4.493 4.120 0.000 0.000 0.302 58 V C -0.933 175.169 176.094 0.013 0.000 1.035 58 V CA -0.638 61.679 62.300 0.029 0.000 0.873 58 V CB 1.744 33.581 31.823 0.024 0.000 0.992 58 V HN 0.809 nan 8.190 nan 0.000 0.428 59 Q N 2.595 122.401 119.800 0.010 0.000 2.305 59 Q HA 0.708 5.048 4.340 0.000 0.000 0.271 59 Q C -0.430 175.544 176.000 -0.044 0.000 1.046 59 Q CA -0.150 55.642 55.803 -0.018 0.000 0.798 59 Q CB 2.244 30.973 28.738 -0.015 0.000 1.286 59 Q HN 0.906 nan 8.270 nan 0.000 0.435 60 G N 3.707 112.464 108.800 -0.072 0.000 2.356 60 G HA2 0.691 4.651 3.960 0.000 0.000 0.322 60 G HA3 0.691 4.651 3.960 0.000 0.000 0.322 60 G C -0.547 174.226 174.900 -0.212 0.000 1.125 60 G CA -0.480 44.559 45.100 -0.101 0.000 0.885 60 G HN 0.768 nan 8.290 nan 0.000 0.467 61 I N -1.673 118.733 120.570 -0.272 0.000 3.466 61 I HA 0.801 4.971 4.170 0.000 0.000 0.311 61 I C -1.239 174.689 176.117 -0.316 0.000 1.155 61 I CA -1.380 59.614 61.300 -0.511 0.000 0.959 61 I CB 2.517 40.098 38.000 -0.697 0.000 1.332 61 I HN 0.458 nan 8.210 nan 0.000 0.483 62 Q N 1.540 121.172 119.800 -0.281 0.000 2.281 62 Q HA 0.659 4.999 4.340 0.000 0.000 0.263 62 Q C -2.182 173.822 176.000 0.007 0.000 0.989 62 Q CA -0.503 55.245 55.803 -0.092 0.000 0.852 62 Q CB 2.726 31.448 28.738 -0.027 0.000 1.337 62 Q HN 0.717 nan 8.270 nan 0.000 0.418 63 I N 2.425 122.941 120.570 -0.090 0.000 2.569 63 I HA 0.309 4.479 4.170 0.000 0.000 0.290 63 I C -0.074 175.920 176.117 -0.205 0.000 1.088 63 I CA -0.906 60.288 61.300 -0.177 0.000 1.047 63 I CB 2.112 39.940 38.000 -0.287 0.000 1.237 63 I HN 0.895 nan 8.210 nan 0.000 0.421 64 C N 4.946 124.119 119.300 -0.212 0.000 4.356 64 C HA -0.159 4.301 4.460 0.000 0.000 0.296 64 C C 1.605 176.655 174.990 0.101 0.000 1.424 64 C CA 0.767 59.726 59.018 -0.098 0.000 2.000 64 C CB -2.465 25.169 27.740 -0.176 0.000 1.262 64 C HN 1.360 nan 8.230 nan 0.000 0.789 65 G N -1.894 107.022 108.800 0.193 0.000 2.184 65 G HA2 -0.223 3.738 3.960 0.000 0.000 0.264 65 G HA3 -0.223 3.738 3.960 0.000 0.000 0.264 65 G C -0.008 174.931 174.900 0.065 0.000 0.975 65 G CA 0.326 45.599 45.100 0.288 0.000 0.642 65 G HN 1.371 nan 8.290 nan 0.000 0.536 66 V N 3.374 123.273 119.914 -0.025 0.000 2.385 66 V HA 0.442 4.562 4.120 0.000 0.000 0.269 66 V C -1.439 174.590 176.094 -0.108 0.000 1.043 66 V CA -1.427 60.824 62.300 -0.081 0.000 0.906 66 V CB 1.433 33.160 31.823 -0.159 0.000 0.995 66 V HN 0.233 nan 8.190 nan 0.000 0.467 67 P HA 0.412 nan 4.420 nan 0.000 0.282 67 P C -0.814 176.429 177.300 -0.096 0.000 1.262 67 P CA 0.013 63.071 63.100 -0.070 0.000 0.773 67 P CB 1.077 32.761 31.700 -0.027 0.000 0.879 68 I N 3.020 123.510 120.570 -0.134 0.000 2.545 68 I HA 0.404 4.574 4.170 0.000 0.000 0.292 68 I C -0.124 175.953 176.117 -0.066 0.000 1.040 68 I CA -1.222 60.004 61.300 -0.124 0.000 1.068 68 I CB 2.705 40.552 38.000 -0.256 0.000 1.251 68 I HN 0.072 nan 8.210 nan 0.000 0.424 69 V N 7.298 127.215 119.914 0.005 0.000 2.555 69 V HA 0.633 4.753 4.120 0.000 0.000 0.302 69 V C -1.104 175.025 176.094 0.059 0.000 1.038 69 V CA -0.349 61.963 62.300 0.019 0.000 0.887 69 V CB 1.838 33.685 31.823 0.039 0.000 0.991 69 V HN 0.523 nan 8.190 nan 0.000 0.434 70 L N 6.574 127.827 121.223 0.050 0.000 2.354 70 L HA 0.765 5.105 4.340 0.000 0.000 0.269 70 L C -0.168 176.760 176.870 0.096 0.000 1.005 70 L CA -0.390 54.503 54.840 0.087 0.000 0.819 70 L CB 1.875 43.970 42.059 0.060 0.000 1.311 70 L HN 0.714 nan 8.230 nan 0.000 0.423 71 R N 1.383 121.972 120.500 0.149 0.000 2.651 71 R HA 0.536 4.876 4.340 0.000 0.000 0.278 71 R C -1.335 175.088 176.300 0.204 0.000 1.010 71 R CA -0.807 55.380 56.100 0.145 0.000 0.896 71 R CB 1.870 32.247 30.300 0.129 0.000 1.211 71 R HN 0.698 nan 8.270 nan 0.000 0.456 72 R N 3.697 124.289 120.500 0.153 0.000 2.255 72 R HA 0.446 4.786 4.340 0.000 0.000 0.326 72 R C -1.498 174.903 176.300 0.169 0.000 0.986 72 R CA -0.432 55.763 56.100 0.159 0.000 0.847 72 R CB 1.407 31.767 30.300 0.100 0.000 1.111 72 R HN 0.316 nan 8.270 nan 0.000 0.452 73 V N 5.613 125.674 119.914 0.244 0.000 2.483 73 V HA 0.220 4.340 4.120 0.000 0.000 0.297 73 V C -0.320 175.888 176.094 0.189 0.000 1.027 73 V CA -1.001 61.416 62.300 0.195 0.000 0.855 73 V CB 1.653 33.581 31.823 0.176 0.000 0.995 73 V HN 0.988 nan 8.190 nan 0.000 0.424 74 N N 3.979 122.750 118.700 0.120 0.000 2.740 74 N HA -0.220 4.520 4.740 0.000 0.000 0.248 74 N C 1.215 176.777 175.510 0.088 0.000 1.062 74 N CA 1.550 54.658 53.050 0.097 0.000 0.704 74 N CB -1.063 37.485 38.487 0.102 0.000 0.968 74 N HN 1.571 nan 8.380 nan 0.000 0.547 75 G N -0.949 107.900 108.800 0.080 0.000 2.267 75 G HA2 -0.386 3.575 3.960 0.000 0.000 0.257 75 G HA3 -0.386 3.575 3.960 0.000 0.000 0.257 75 G C 0.068 174.992 174.900 0.040 0.000 0.998 75 G CA 0.994 46.128 45.100 0.057 0.000 0.620 75 G HN 0.673 nan 8.290 nan 0.000 0.529 76 K N 0.592 121.023 120.400 0.051 0.000 2.130 76 K HA 0.617 4.938 4.320 0.000 0.000 0.268 76 K C -0.058 176.495 176.600 -0.078 0.000 0.983 76 K CA -0.643 55.607 56.287 -0.063 0.000 0.893 76 K CB 1.455 33.870 32.500 -0.142 0.000 1.066 76 K HN 0.026 nan 8.250 nan 0.000 0.450 77 V N 5.232 125.036 119.914 -0.183 0.000 2.439 77 V HA 0.401 4.521 4.120 0.000 0.000 0.282 77 V C -0.719 175.213 176.094 -0.271 0.000 1.039 77 V CA -0.540 61.708 62.300 -0.086 0.000 0.913 77 V CB 0.595 32.410 31.823 -0.013 0.000 0.983 77 V HN 0.586 nan 8.190 nan 0.000 0.460 78 F N 2.394 122.387 119.950 0.072 0.000 2.508 78 F HA 0.810 5.337 4.527 0.000 0.000 0.325 78 F C 0.327 176.181 175.800 0.091 0.000 1.090 78 F CA -0.656 57.393 58.000 0.082 0.000 0.945 78 F CB 2.043 41.086 39.000 0.072 0.000 1.156 78 F HN 0.528 nan 8.300 nan 0.000 0.463 79 A N 3.639 126.631 122.820 0.286 0.000 2.343 79 A HA 0.872 5.192 4.320 0.000 0.000 0.308 79 A C -1.569 176.198 177.584 0.305 0.000 1.092 79 A CA -0.447 51.742 52.037 0.254 0.000 0.751 79 A CB 0.815 19.953 19.000 0.231 0.000 1.203 79 A HN 0.618 nan 8.150 nan 0.000 0.452 80 L N 0.640 122.021 121.223 0.263 0.000 2.257 80 L HA 0.566 4.906 4.340 0.000 0.000 0.257 80 L C 0.354 177.400 176.870 0.292 0.000 1.033 80 L CA -0.649 54.316 54.840 0.209 0.000 0.835 80 L CB 1.398 43.498 42.059 0.068 0.000 1.398 80 L HN 0.735 nan 8.230 nan 0.000 0.429 81 K N 0.659 121.207 120.400 0.248 0.000 2.368 81 K HA 0.040 4.360 4.320 0.000 0.000 0.282 81 K C -0.487 176.134 176.600 0.035 0.000 1.035 81 K CA -0.208 56.216 56.287 0.227 0.000 0.973 81 K CB 0.437 33.028 32.500 0.153 0.000 0.957 81 K HN 0.497 nan 8.250 nan 0.000 0.474 82 D N 4.422 124.835 120.400 0.021 0.000 2.801 82 D HA -0.006 4.634 4.640 0.000 0.000 0.232 82 D C -1.022 175.272 176.300 -0.009 0.000 1.128 82 D CA 0.472 54.471 54.000 -0.001 0.000 1.003 82 D CB -0.122 40.676 40.800 -0.004 0.000 1.110 82 D HN 0.474 nan 8.370 nan 0.000 0.477 83 Q N 1.816 121.586 119.800 -0.050 0.000 2.334 83 Q HA 0.169 4.509 4.340 0.000 0.000 0.249 83 Q C -1.393 174.539 176.000 -0.114 0.000 0.909 83 Q CA -0.709 55.063 55.803 -0.051 0.000 0.823 83 Q CB 0.949 29.667 28.738 -0.035 0.000 1.353 83 Q HN 0.284 nan 8.270 nan 0.000 0.433 84 C N 5.096 124.349 119.300 -0.079 0.000 2.648 84 C HA 0.152 4.612 4.460 0.000 0.000 0.419 84 C C 1.815 176.786 174.990 -0.031 0.000 1.352 84 C CA -0.303 58.684 59.018 -0.051 0.000 1.816 84 C CB -0.793 26.950 27.740 0.006 0.000 2.598 84 C HN 0.892 nan 8.230 nan 0.000 0.598 85 L N 4.577 125.838 121.223 0.063 0.000 2.551 85 L HA 0.079 4.419 4.340 0.000 0.000 0.228 85 L C 2.124 179.009 176.870 0.025 0.000 1.153 85 L CA 1.563 56.451 54.840 0.081 0.000 0.851 85 L CB -1.513 40.664 42.059 0.197 0.000 0.959 85 L HN 0.922 nan 8.230 nan 0.000 0.451 86 H N 1.504 120.379 119.070 -0.325 0.000 2.265 86 H HA 0.093 4.649 4.556 0.000 0.000 0.305 86 H C 0.799 175.929 175.328 -0.330 0.000 1.054 86 H CA 1.449 57.126 56.048 -0.618 0.000 1.296 86 H CB 0.373 29.273 29.762 -1.438 0.000 1.395 86 H HN 0.319 nan 8.280 nan 0.000 0.502 87 R N -0.632 119.582 120.500 -0.478 0.000 2.642 87 R HA 0.154 4.494 4.340 0.000 0.000 0.435 87 R C 0.413 176.614 176.300 -0.164 0.000 1.046 87 R CA 0.393 56.253 56.100 -0.400 0.000 1.103 87 R CB 1.369 31.329 30.300 -0.568 0.000 1.425 87 R HN 0.651 nan 8.270 nan 0.000 0.586 88 G N 1.476 110.208 108.800 -0.113 0.000 2.187 88 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 88 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 88 G C 0.389 175.282 174.900 -0.010 0.000 1.000 88 G CA 0.618 45.687 45.100 -0.051 0.000 0.718 88 G HN 0.309 nan 8.290 nan 0.000 0.519 89 V N -2.917 116.991 119.914 -0.010 0.000 2.953 89 V HA 0.711 4.831 4.120 0.000 0.000 0.304 89 V C 0.865 177.005 176.094 0.076 0.000 1.073 89 V CA -1.216 61.111 62.300 0.046 0.000 1.064 89 V CB 0.995 32.798 31.823 -0.033 0.000 1.047 89 V HN 0.348 nan 8.190 nan 0.000 0.478 90 R N 2.305 122.909 120.500 0.173 0.000 2.340 90 R HA 0.396 4.736 4.340 0.000 0.000 0.300 90 R C 0.953 177.438 176.300 0.308 0.000 1.069 90 R CA -0.351 55.850 56.100 0.168 0.000 0.984 90 R CB 0.947 31.327 30.300 0.133 0.000 1.003 90 R HN 0.771 nan 8.270 nan 0.000 0.459 91 L N 1.582 122.931 121.223 0.211 0.000 2.217 91 L HA -0.145 4.195 4.340 0.000 0.000 0.211 91 L C 2.207 179.256 176.870 0.298 0.000 1.107 91 L CA 1.188 56.199 54.840 0.285 0.000 0.783 91 L CB -0.280 41.870 42.059 0.152 0.000 0.919 91 L HN 0.693 nan 8.230 nan 0.000 0.442 92 S N -1.224 114.579 115.700 0.172 0.000 2.522 92 S HA -0.073 4.397 4.470 0.000 0.000 0.227 92 S C 1.564 176.176 174.600 0.020 0.000 0.986 92 S CA 0.297 58.544 58.200 0.078 0.000 0.929 92 S CB -0.122 63.094 63.200 0.026 0.000 0.769 92 S HN 0.452 nan 8.310 nan 0.000 0.529 93 E N 1.194 121.417 120.200 0.039 0.000 2.106 93 E HA 0.044 4.394 4.350 0.000 0.000 0.192 93 E C 0.836 177.205 176.600 -0.385 0.000 0.984 93 E CA 0.727 57.037 56.400 -0.150 0.000 0.806 93 E CB 0.080 29.705 29.700 -0.126 0.000 0.750 93 E HN 0.433 nan 8.360 nan 0.000 0.458 94 K N 0.933 120.996 120.400 -0.563 0.000 2.895 94 K HA 0.221 4.541 4.320 0.000 0.000 0.191 94 K C -2.863 173.611 176.600 -0.210 0.000 1.117 94 K CA -2.118 53.820 56.287 -0.581 0.000 0.988 94 K CB 1.363 33.209 32.500 -1.090 0.000 1.181 94 K HN -0.204 nan 8.250 nan 0.000 0.598 95 P HA -0.084 nan 4.420 nan 0.000 0.255 95 P C -1.153 176.129 177.300 -0.030 0.000 1.161 95 P CA 0.658 63.751 63.100 -0.011 0.000 0.768 95 P CB 0.493 32.175 31.700 -0.030 0.000 0.746 96 T N 3.923 118.467 114.554 -0.017 0.000 3.038 96 T HA 0.320 4.670 4.350 0.000 0.000 0.344 96 T C -0.776 173.702 174.700 -0.370 0.000 1.054 96 T CA -0.206 61.780 62.100 -0.190 0.000 1.092 96 T CB 0.092 68.918 68.868 -0.070 0.000 1.031 96 T HN 0.276 nan 8.240 nan 0.000 0.482 97 C N 2.762 121.817 119.300 -0.408 0.000 2.340 97 C HA 0.494 4.954 4.460 0.000 0.000 0.323 97 C C 1.079 175.843 174.990 -0.377 0.000 1.260 97 C CA -0.814 58.009 59.018 -0.325 0.000 1.464 97 C CB -0.559 27.113 27.740 -0.115 0.000 2.156 97 C HN 0.969 nan 8.230 nan 0.000 0.476 98 F N 1.308 121.283 119.950 0.042 0.000 2.698 98 F HA 0.136 4.663 4.527 0.000 0.000 0.295 98 F C 1.661 177.470 175.800 0.016 0.000 1.124 98 F CA 0.250 58.267 58.000 0.028 0.000 1.426 98 F CB 0.220 39.234 39.000 0.023 0.000 1.120 98 F HN 0.662 nan 8.300 nan 0.000 0.583 99 T N -3.959 110.680 114.554 0.142 0.000 2.864 99 T HA 0.291 4.641 4.350 0.000 0.000 0.299 99 T C 0.548 175.265 174.700 0.029 0.000 1.166 99 T CA -0.951 61.197 62.100 0.081 0.000 1.007 99 T CB 2.115 71.025 68.868 0.069 0.000 1.219 99 T HN -0.286 nan 8.240 nan 0.000 0.506 100 K N 0.882 121.292 120.400 0.017 0.000 2.280 100 K HA -0.014 4.306 4.320 0.000 0.000 0.202 100 K C 1.879 178.444 176.600 -0.058 0.000 1.047 100 K CA 1.474 57.759 56.287 -0.003 0.000 0.942 100 K CB -0.282 32.227 32.500 0.015 0.000 0.739 100 K HN 0.794 nan 8.250 nan 0.000 0.457 101 S N -0.571 115.091 115.700 -0.062 0.000 2.568 101 S HA 0.057 4.527 4.470 0.000 0.000 0.232 101 S C 0.606 175.133 174.600 -0.121 0.000 0.975 101 S CA -0.378 57.745 58.200 -0.129 0.000 0.949 101 S CB 0.017 63.169 63.200 -0.080 0.000 0.829 101 S HN 0.235 nan 8.310 nan 0.000 0.479 102 T N -1.049 113.467 114.554 -0.062 0.000 2.778 102 T HA 0.762 5.112 4.350 0.000 0.000 0.293 102 T C -1.046 173.665 174.700 0.018 0.000 1.144 102 T CA -0.894 61.202 62.100 -0.008 0.000 1.010 102 T CB 1.580 70.471 68.868 0.038 0.000 1.325 102 T HN 0.349 nan 8.240 nan 0.000 0.515 103 I N 0.524 121.149 120.570 0.092 0.000 2.644 103 I HA 0.600 4.770 4.170 0.000 0.000 0.291 103 I C -1.246 174.997 176.117 0.211 0.000 1.180 103 I CA -0.394 60.971 61.300 0.109 0.000 1.040 103 I CB 2.090 40.162 38.000 0.119 0.000 1.255 103 I HN 0.860 nan 8.210 nan 0.000 0.422 104 S N 5.279 121.069 115.700 0.151 0.000 2.664 104 S HA 0.428 4.898 4.470 0.000 0.000 0.304 104 S C -0.989 173.767 174.600 0.259 0.000 1.099 104 S CA -0.546 57.792 58.200 0.231 0.000 1.003 104 S CB 1.805 65.168 63.200 0.271 0.000 1.092 104 S HN 0.725 nan 8.310 nan 0.000 0.525 105 C N 4.257 123.724 119.300 0.278 0.000 2.347 105 C HA 0.393 4.854 4.460 0.000 0.000 0.353 105 C C 1.727 176.754 174.990 0.062 0.000 1.273 105 C CA -0.859 58.228 59.018 0.114 0.000 1.861 105 C CB -1.086 26.716 27.740 0.103 0.000 2.420 105 C HN 1.037 nan 8.230 nan 0.000 0.542 106 W N 4.117 125.514 121.300 0.161 0.000 2.721 106 W HA -0.064 4.596 4.660 0.000 0.000 0.245 106 W C 1.334 177.947 176.519 0.157 0.000 1.276 106 W CA 0.285 57.707 57.345 0.128 0.000 1.342 106 W CB -1.280 28.206 29.460 0.043 0.000 1.135 106 W HN 0.914 nan 8.180 nan 0.000 0.654 107 Y N 1.228 121.207 120.300 -0.534 0.000 2.186 107 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 107 Y C 1.661 177.284 175.900 -0.462 0.000 1.109 107 Y CA 1.742 59.499 58.100 -0.572 0.000 1.099 107 Y CB -0.279 37.642 38.460 -0.898 0.000 1.030 107 Y HN -0.091 nan 8.280 nan 0.000 0.495 108 H N -1.306 117.809 119.070 0.075 0.000 2.674 108 H HA 0.288 4.844 4.556 0.000 0.000 0.274 108 H C 1.017 176.423 175.328 0.131 0.000 1.121 108 H CA 0.469 56.543 56.048 0.044 0.000 1.132 108 H CB 1.041 30.756 29.762 -0.078 0.000 1.606 108 H HN 0.561 nan 8.280 nan 0.000 0.558 109 G N 0.377 109.326 108.800 0.248 0.000 2.176 109 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 109 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 109 G C -0.084 174.954 174.900 0.230 0.000 0.979 109 G CA -0.393 44.850 45.100 0.239 0.000 0.641 109 G HN 0.188 nan 8.290 nan 0.000 0.530 110 F N 2.098 122.019 119.950 -0.048 0.000 2.623 110 F HA 0.416 4.943 4.527 0.000 0.000 0.383 110 F C 1.241 176.829 175.800 -0.355 0.000 1.077 110 F CA 0.800 58.660 58.000 -0.233 0.000 1.268 110 F CB 0.729 39.638 39.000 -0.151 0.000 1.053 110 F HN -0.018 nan 8.300 nan 0.000 0.571 111 T N 5.337 119.610 114.554 -0.469 0.000 2.824 111 T HA 0.610 4.960 4.350 0.000 0.000 0.282 111 T C -0.915 173.401 174.700 -0.641 0.000 0.993 111 T CA -0.453 61.433 62.100 -0.356 0.000 0.967 111 T CB 0.599 69.405 68.868 -0.102 0.000 0.960 111 T HN 0.126 nan 8.240 nan 0.000 0.441 112 F N 1.115 121.107 119.950 0.070 0.000 2.508 112 F HA 0.440 4.967 4.527 0.000 0.000 0.325 112 F C 0.472 176.276 175.800 0.006 0.000 1.090 112 F CA -1.511 56.514 58.000 0.042 0.000 0.945 112 F CB 1.062 40.097 39.000 0.059 0.000 1.156 112 F HN 0.432 nan 8.300 nan 0.000 0.463 113 D N 2.229 122.716 120.400 0.145 0.000 2.371 113 D HA 0.158 4.798 4.640 0.000 0.000 0.256 113 D C 1.023 177.341 176.300 0.029 0.000 1.193 113 D CA 0.183 54.211 54.000 0.047 0.000 0.881 113 D CB 0.856 41.672 40.800 0.028 0.000 1.143 113 D HN 0.558 nan 8.370 nan 0.000 0.473 114 L N 2.871 124.038 121.223 -0.094 0.000 2.079 114 L HA -0.153 4.187 4.340 0.000 0.000 0.210 114 L C 2.112 178.929 176.870 -0.088 0.000 1.081 114 L CA 1.225 55.943 54.840 -0.203 0.000 0.752 114 L CB -0.338 41.317 42.059 -0.672 0.000 0.896 114 L HN 0.559 nan 8.230 nan 0.000 0.433 115 E N -0.054 120.099 120.200 -0.079 0.000 2.046 115 E HA -0.177 4.173 4.350 0.000 0.000 0.190 115 E C 2.004 178.673 176.600 0.115 0.000 0.982 115 E CA 1.967 58.443 56.400 0.127 0.000 0.800 115 E CB 0.059 29.822 29.700 0.105 0.000 0.756 115 E HN 0.473 nan 8.360 nan 0.000 0.449 116 T N -4.685 109.909 114.554 0.068 0.000 2.990 116 T HA 0.327 4.677 4.350 0.000 0.000 0.250 116 T C 1.580 176.314 174.700 0.058 0.000 1.041 116 T CA 0.528 62.662 62.100 0.058 0.000 1.010 116 T CB 0.475 69.370 68.868 0.046 0.000 1.003 116 T HN 0.341 nan 8.240 nan 0.000 0.499 117 G N 1.782 110.633 108.800 0.084 0.000 2.179 117 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 117 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 117 G C 0.019 175.043 174.900 0.208 0.000 0.977 117 G CA 0.409 45.578 45.100 0.115 0.000 0.641 117 G HN 0.863 nan 8.290 nan 0.000 0.533 118 K N 0.210 120.700 120.400 0.150 0.000 2.414 118 K HA 0.385 4.705 4.320 0.000 0.000 0.272 118 K C 0.474 177.165 176.600 0.151 0.000 0.993 118 K CA -0.749 55.621 56.287 0.137 0.000 0.964 118 K CB 0.267 32.802 32.500 0.059 0.000 0.925 118 K HN 0.256 nan 8.250 nan 0.000 0.487 119 L N 7.015 128.299 121.223 0.102 0.000 2.433 119 L HA 0.033 4.373 4.340 0.000 0.000 0.284 119 L C 0.663 177.435 176.870 -0.163 0.000 1.120 119 L CA 0.264 55.028 54.840 -0.128 0.000 0.879 119 L CB 0.676 42.672 42.059 -0.104 0.000 1.232 119 L HN 0.609 nan 8.230 nan 0.000 0.454 120 V N 1.637 121.441 119.914 -0.183 0.000 2.878 120 V HA 0.273 4.393 4.120 0.000 0.000 0.250 120 V C 0.923 176.912 176.094 -0.175 0.000 1.075 120 V CA 1.232 63.450 62.300 -0.136 0.000 1.096 120 V CB -0.374 31.397 31.823 -0.086 0.000 0.724 120 V HN 0.860 nan 8.190 nan 0.000 0.467 121 T N -1.074 113.329 114.554 -0.253 0.000 2.677 121 T HA 0.600 4.950 4.350 0.000 0.000 0.305 121 T C -2.123 172.365 174.700 -0.354 0.000 1.569 121 T CA -0.410 61.536 62.100 -0.257 0.000 0.984 121 T CB 1.544 70.311 68.868 -0.169 0.000 1.629 121 T HN 0.215 nan 8.240 nan 0.000 0.494 122 I N 2.553 122.935 120.570 -0.313 0.000 2.500 122 I HA 0.308 4.478 4.170 0.000 0.000 0.286 122 I C 1.518 177.534 176.117 -0.169 0.000 1.063 122 I CA -0.857 60.257 61.300 -0.311 0.000 1.062 122 I CB 2.070 39.798 38.000 -0.452 0.000 1.223 122 I HN 0.511 nan 8.210 nan 0.000 0.435 123 V N 4.560 124.415 119.914 -0.099 0.000 2.233 123 V HA -0.382 3.738 4.120 0.000 0.000 0.256 123 V C 1.856 177.888 176.094 -0.104 0.000 1.069 123 V CA 2.828 65.062 62.300 -0.110 0.000 1.054 123 V CB -0.518 31.256 31.823 -0.082 0.000 0.664 123 V HN 0.929 nan 8.190 nan 0.000 0.453 124 A N -0.857 121.923 122.820 -0.066 0.000 2.610 124 A HA 0.394 4.714 4.320 0.000 0.000 0.286 124 A C 0.689 178.234 177.584 -0.065 0.000 1.306 124 A CA 0.336 52.339 52.037 -0.056 0.000 0.942 124 A CB -0.298 18.689 19.000 -0.022 0.000 1.112 124 A HN 0.534 nan 8.150 nan 0.000 0.527 125 N N -0.013 118.628 118.700 -0.099 0.000 2.605 125 N HA 0.118 4.858 4.740 0.000 0.000 0.265 125 N C -2.317 173.103 175.510 -0.150 0.000 1.625 125 N CA -0.845 52.137 53.050 -0.114 0.000 0.862 125 N CB 0.834 39.248 38.487 -0.122 0.000 1.415 125 N HN 0.048 nan 8.380 nan 0.000 0.513 126 P HA -0.073 nan 4.420 nan 0.000 0.226 126 P C -0.013 177.212 177.300 -0.124 0.000 1.146 126 P CA 1.195 64.214 63.100 -0.134 0.000 0.773 126 P CB 0.455 32.090 31.700 -0.107 0.000 0.772 127 E N -0.678 119.455 120.200 -0.110 0.000 2.538 127 E HA 0.065 4.415 4.350 0.000 0.000 0.207 127 E C 0.332 176.873 176.600 -0.099 0.000 1.002 127 E CA -0.330 56.014 56.400 -0.094 0.000 0.952 127 E CB 0.201 29.859 29.700 -0.071 0.000 1.031 127 E HN 0.322 nan 8.360 nan 0.000 0.476 128 D N 2.448 122.771 120.400 -0.128 0.000 2.455 128 D HA -0.056 4.584 4.640 0.000 0.000 0.241 128 D C 1.186 177.418 176.300 -0.114 0.000 1.138 128 D CA 0.310 54.235 54.000 -0.125 0.000 0.877 128 D CB 1.062 41.758 40.800 -0.173 0.000 1.187 128 D HN 0.103 nan 8.370 nan 0.000 0.451 129 K N 2.979 123.331 120.400 -0.080 0.000 2.280 129 K HA -0.182 4.138 4.320 0.000 0.000 0.202 129 K C 1.898 178.458 176.600 -0.066 0.000 1.047 129 K CA 0.650 56.899 56.287 -0.063 0.000 0.942 129 K CB -0.065 32.410 32.500 -0.042 0.000 0.739 129 K HN 0.278 nan 8.250 nan 0.000 0.457 130 L N 1.773 122.948 121.223 -0.080 0.000 2.201 130 L HA 0.124 4.464 4.340 0.000 0.000 0.212 130 L C 0.646 177.456 176.870 -0.101 0.000 1.105 130 L CA 0.888 55.688 54.840 -0.066 0.000 0.775 130 L CB -0.110 41.920 42.059 -0.049 0.000 0.913 130 L HN 0.168 nan 8.230 nan 0.000 0.440 131 I N 0.478 120.950 120.570 -0.162 0.000 2.752 131 I HA 0.080 4.250 4.170 0.000 0.000 0.289 131 I C 1.662 177.717 176.117 -0.104 0.000 1.197 131 I CA 0.909 62.102 61.300 -0.179 0.000 1.432 131 I CB -0.199 37.679 38.000 -0.205 0.000 1.359 131 I HN 0.465 nan 8.210 nan 0.000 0.571 132 G N 3.853 112.602 108.800 -0.085 0.000 2.212 132 G HA2 -0.359 3.602 3.960 0.000 0.000 0.266 132 G HA3 -0.359 3.602 3.960 0.000 0.000 0.266 132 G C 0.900 175.788 174.900 -0.020 0.000 0.978 132 G CA 0.775 45.847 45.100 -0.046 0.000 0.632 132 G HN 0.768 nan 8.290 nan 0.000 0.537 133 T N -3.080 111.464 114.554 -0.017 0.000 3.107 133 T HA 0.495 4.845 4.350 0.000 0.000 0.249 133 T C 0.763 175.479 174.700 0.026 0.000 1.096 133 T CA 1.715 63.816 62.100 0.002 0.000 1.012 133 T CB 0.748 69.615 68.868 -0.001 0.000 0.977 133 T HN 1.318 nan 8.240 nan 0.000 0.527 134 T N -1.506 113.075 114.554 0.044 0.000 2.658 134 T HA 0.616 4.966 4.350 0.000 0.000 0.306 134 T C -1.231 173.545 174.700 0.126 0.000 1.544 134 T CA 0.133 62.280 62.100 0.079 0.000 0.991 134 T CB 1.170 70.097 68.868 0.097 0.000 1.774 134 T HN 0.766 nan 8.240 nan 0.000 0.479 135 G N -0.214 108.684 108.800 0.164 0.000 2.342 135 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 135 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 135 G C -1.056 173.927 174.900 0.138 0.000 1.313 135 G CA 0.142 45.391 45.100 0.249 0.000 0.830 135 G HN 1.558 nan 8.290 nan 0.000 0.506 136 V N -1.920 118.022 119.914 0.047 0.000 2.834 136 V HA 0.830 4.950 4.120 0.000 0.000 0.313 136 V C 0.560 176.599 176.094 -0.090 0.000 1.060 136 V CA -0.559 61.680 62.300 -0.103 0.000 0.989 136 V CB 1.169 32.790 31.823 -0.337 0.000 1.041 136 V HN 0.906 nan 8.190 nan 0.000 0.459 137 T N 3.313 117.793 114.554 -0.123 0.000 2.932 137 T HA 0.384 4.734 4.350 0.000 0.000 0.312 137 T C 0.487 174.944 174.700 -0.404 0.000 1.071 137 T CA 0.595 62.544 62.100 -0.252 0.000 1.128 137 T CB 0.341 69.025 68.868 -0.306 0.000 0.984 137 T HN 1.234 nan 8.240 nan 0.000 0.549 138 T N 0.171 114.460 114.554 -0.442 0.000 2.918 138 T HA 0.657 5.007 4.350 0.000 0.000 0.286 138 T C -1.249 173.082 174.700 -0.616 0.000 1.026 138 T CA -0.866 61.028 62.100 -0.344 0.000 1.031 138 T CB 0.823 69.645 68.868 -0.076 0.000 1.046 138 T HN 0.487 nan 8.240 nan 0.000 0.479 139 Y N 0.591 120.930 120.300 0.066 0.000 2.361 139 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 139 Y C -2.527 173.410 175.900 0.062 0.000 0.965 139 Y CA -2.633 55.495 58.100 0.048 0.000 1.091 139 Y CB 1.845 40.310 38.460 0.008 0.000 1.182 139 Y HN 0.506 nan 8.280 nan 0.000 0.450 140 P HA 0.045 nan 4.420 nan 0.000 0.266 140 P C -0.872 176.571 177.300 0.239 0.000 1.195 140 P CA 0.097 63.279 63.100 0.136 0.000 0.768 140 P CB 0.712 32.420 31.700 0.014 0.000 0.838 141 V N 3.784 123.872 119.914 0.290 0.000 2.680 141 V HA 0.390 4.510 4.120 0.000 0.000 0.309 141 V C -0.344 175.982 176.094 0.387 0.000 1.052 141 V CA -0.300 62.206 62.300 0.343 0.000 0.908 141 V CB 1.856 33.758 31.823 0.131 0.000 1.001 141 V HN 0.603 nan 8.190 nan 0.000 0.431 142 H N 3.262 122.510 119.070 0.297 0.000 3.108 142 H HA 0.379 4.935 4.556 0.000 0.000 0.301 142 H C -0.766 174.618 175.328 0.093 0.000 1.139 142 H CA -0.399 55.687 56.048 0.064 0.000 1.552 142 H CB 1.270 30.860 29.762 -0.287 0.000 1.663 142 H HN 0.820 nan 8.280 nan 0.000 0.517 143 E N 3.990 124.341 120.200 0.251 0.000 2.227 143 E HA 0.504 4.854 4.350 0.000 0.000 0.282 143 E C -1.265 175.470 176.600 0.225 0.000 1.015 143 E CA -0.716 55.804 56.400 0.199 0.000 0.823 143 E CB 1.353 31.102 29.700 0.081 0.000 1.081 143 E HN 0.276 nan 8.360 nan 0.000 0.396 144 V N 5.605 125.645 119.914 0.210 0.000 2.852 144 V HA 0.203 4.323 4.120 0.000 0.000 0.300 144 V C -1.159 175.013 176.094 0.130 0.000 1.205 144 V CA -0.690 61.705 62.300 0.158 0.000 0.940 144 V CB 1.768 33.676 31.823 0.141 0.000 1.047 144 V HN 0.974 nan 8.190 nan 0.000 0.429 145 N N 4.700 123.459 118.700 0.097 0.000 2.707 145 N HA -0.209 4.531 4.740 0.000 0.000 0.253 145 N C 1.049 176.624 175.510 0.110 0.000 0.998 145 N CA 1.887 54.991 53.050 0.091 0.000 0.751 145 N CB -0.999 37.539 38.487 0.085 0.000 0.920 145 N HN 1.957 nan 8.380 nan 0.000 0.539 146 G N -1.683 107.184 108.800 0.112 0.000 2.175 146 G HA2 -0.307 3.654 3.960 0.000 0.000 0.244 146 G HA3 -0.307 3.654 3.960 0.000 0.000 0.244 146 G C 0.004 175.013 174.900 0.183 0.000 0.982 146 G CA 0.504 45.689 45.100 0.142 0.000 0.641 146 G HN 0.413 nan 8.290 nan 0.000 0.527 147 M N 0.350 120.008 119.600 0.097 0.000 2.395 147 M HA 0.587 5.067 4.480 0.000 0.000 0.307 147 M C -0.361 175.834 176.300 -0.175 0.000 1.091 147 M CA -0.691 54.543 55.300 -0.110 0.000 0.919 147 M CB 2.357 34.779 32.600 -0.297 0.000 1.662 147 M HN 0.027 nan 8.290 nan 0.000 0.440 148 I N 3.207 123.589 120.570 -0.312 0.000 2.330 148 I HA 0.342 4.512 4.170 0.000 0.000 0.286 148 I C -1.092 174.811 176.117 -0.356 0.000 1.025 148 I CA -0.291 60.903 61.300 -0.177 0.000 1.197 148 I CB 0.453 38.403 38.000 -0.084 0.000 1.358 148 I HN 0.491 nan 8.210 nan 0.000 0.467 149 F N 5.535 125.443 119.950 -0.070 0.000 2.399 149 F HA 0.555 5.082 4.527 0.000 0.000 0.334 149 F C 0.229 176.194 175.800 0.275 0.000 1.097 149 F CA -0.617 57.379 58.000 -0.007 0.000 1.076 149 F CB 1.593 40.560 39.000 -0.055 0.000 1.162 149 F HN 0.013 nan 8.300 nan 0.000 0.495 150 V N 3.286 123.455 119.914 0.425 0.000 2.656 150 V HA 0.259 4.379 4.120 0.000 0.000 0.307 150 V C -1.043 175.122 176.094 0.117 0.000 1.051 150 V CA -0.981 61.491 62.300 0.286 0.000 0.893 150 V CB 2.042 33.914 31.823 0.082 0.000 0.999 150 V HN 0.517 nan 8.190 nan 0.000 0.426 151 F N 5.154 124.813 119.950 -0.485 0.000 2.377 151 F HA 0.486 5.013 4.527 0.000 0.000 0.360 151 F C 0.157 175.780 175.800 -0.295 0.000 1.147 151 F CA -0.451 57.029 58.000 -0.866 0.000 1.170 151 F CB 0.727 38.841 39.000 -1.476 0.000 1.339 151 F HN 0.279 nan 8.300 nan 0.000 0.552 152 V N 7.695 127.308 119.914 -0.503 0.000 2.405 152 V HA 0.311 4.431 4.120 0.000 0.000 0.264 152 V C 0.081 175.875 176.094 -0.501 0.000 1.048 152 V CA -0.223 61.857 62.300 -0.367 0.000 0.966 152 V CB -0.059 31.615 31.823 -0.248 0.000 1.015 152 V HN 0.757 nan 8.190 nan 0.000 0.477 153 R N 3.048 123.439 120.500 -0.182 0.000 2.912 153 R HA 0.714 5.054 4.340 0.000 0.000 0.262 153 R C -0.641 175.692 176.300 0.055 0.000 1.057 153 R CA -1.027 54.938 56.100 -0.224 0.000 0.981 153 R CB 1.902 32.106 30.300 -0.161 0.000 1.201 153 R HN 0.524 nan 8.270 nan 0.000 0.484 154 E N 0.453 120.684 120.200 0.052 0.000 2.392 154 E HA -0.008 4.342 4.350 0.000 0.000 0.256 154 E C -0.094 176.583 176.600 0.127 0.000 1.145 154 E CA -0.489 55.973 56.400 0.103 0.000 0.929 154 E CB 0.568 30.339 29.700 0.118 0.000 0.998 154 E HN 0.536 nan 8.360 nan 0.000 0.442 155 D N 1.285 121.736 120.400 0.085 0.000 2.182 155 D HA -0.160 4.480 4.640 0.000 0.000 0.201 155 D C 0.978 177.314 176.300 0.060 0.000 0.986 155 D CA 1.329 55.358 54.000 0.049 0.000 0.847 155 D CB -0.168 40.650 40.800 0.029 0.000 0.942 155 D HN 0.468 nan 8.370 nan 0.000 0.467 156 D N -0.889 119.563 120.400 0.086 0.000 2.342 156 D HA -0.069 4.572 4.640 0.000 0.000 0.221 156 D C 0.036 176.394 176.300 0.097 0.000 1.101 156 D CA -0.599 53.443 54.000 0.070 0.000 0.837 156 D CB -1.026 39.800 40.800 0.044 0.000 0.938 156 D HN 0.048 nan 8.370 nan 0.000 0.508 157 F N 3.443 123.412 119.950 0.031 0.000 2.471 157 F HA 0.258 4.785 4.527 0.000 0.000 0.365 157 F C -1.894 173.931 175.800 0.042 0.000 1.095 157 F CA -2.333 55.701 58.000 0.057 0.000 1.174 157 F CB 0.509 39.576 39.000 0.112 0.000 1.105 157 F HN -0.166 nan 8.300 nan 0.000 0.535 158 P HA -0.004 nan 4.420 nan 0.000 0.268 158 P C -0.128 177.119 177.300 -0.088 0.000 1.205 158 P CA -0.031 62.956 63.100 -0.188 0.000 0.771 158 P CB 0.983 32.535 31.700 -0.248 0.000 0.858 159 D N 1.910 122.305 120.400 -0.008 0.000 2.123 159 D HA -0.183 4.457 4.640 0.000 0.000 0.196 159 D C 1.715 178.006 176.300 -0.015 0.000 0.992 159 D CA 1.465 55.478 54.000 0.021 0.000 0.833 159 D CB -0.233 40.574 40.800 0.011 0.000 0.954 159 D HN 0.570 nan 8.370 nan 0.000 0.455 160 E N 0.675 120.847 120.200 -0.048 0.000 2.463 160 E HA -0.159 4.191 4.350 0.000 0.000 0.201 160 E C 0.425 176.986 176.600 -0.065 0.000 1.045 160 E CA 0.808 57.178 56.400 -0.051 0.000 0.872 160 E CB -0.164 29.504 29.700 -0.052 0.000 0.797 160 E HN 0.264 nan 8.360 nan 0.000 0.538 161 D N 0.639 120.975 120.400 -0.107 0.000 2.379 161 D HA 0.081 4.721 4.640 0.000 0.000 0.208 161 D C 0.016 176.390 176.300 0.124 0.000 1.065 161 D CA -0.062 53.879 54.000 -0.099 0.000 0.848 161 D CB 0.595 41.117 40.800 -0.462 0.000 0.949 161 D HN -0.049 nan 8.370 nan 0.000 0.509 162 V N 4.528 124.486 119.914 0.074 0.000 2.493 162 V HA 0.085 4.205 4.120 0.000 0.000 0.292 162 V C -1.524 174.457 176.094 -0.188 0.000 1.016 162 V CA -0.683 61.467 62.300 -0.251 0.000 1.097 162 V CB 0.451 32.036 31.823 -0.396 0.000 0.947 162 V HN 0.087 nan 8.190 nan 0.000 0.479 163 P HA 0.439 nan 4.420 nan 0.000 0.279 163 P C -2.867 174.434 177.300 0.003 0.000 1.276 163 P CA -2.122 60.942 63.100 -0.060 0.000 0.801 163 P CB 0.504 32.245 31.700 0.069 0.000 1.127 164 P HA 0.087 nan 4.420 nan 0.000 0.275 164 P C 1.032 178.071 177.300 -0.435 0.000 1.228 164 P CA -0.385 62.525 63.100 -0.316 0.000 0.786 164 P CB 0.288 31.722 31.700 -0.443 0.000 0.927 165 L N 3.630 124.340 121.223 -0.854 0.000 2.081 165 L HA -0.238 4.102 4.340 0.000 0.000 0.212 165 L C 2.066 178.488 176.870 -0.746 0.000 1.080 165 L CA 2.430 56.411 54.840 -1.431 0.000 0.754 165 L CB -1.552 39.467 42.059 -1.732 0.000 0.893 165 L HN 0.444 nan 8.230 nan 0.000 0.433 166 A N -1.526 120.993 122.820 -0.501 0.000 2.024 166 A HA -0.268 4.052 4.320 0.000 0.000 0.220 166 A C 2.125 179.654 177.584 -0.091 0.000 1.164 166 A CA 1.853 53.720 52.037 -0.284 0.000 0.643 166 A CB -1.143 17.754 19.000 -0.172 0.000 0.806 166 A HN 0.776 nan 8.150 nan 0.000 0.451 167 H N -1.372 117.590 119.070 -0.180 0.000 2.491 167 H HA -0.068 4.489 4.556 0.000 0.000 0.290 167 H C 0.339 175.624 175.328 -0.071 0.000 1.050 167 H CA 0.783 56.775 56.048 -0.093 0.000 1.309 167 H CB 0.240 29.997 29.762 -0.008 0.000 1.392 167 H HN 0.396 nan 8.280 nan 0.000 0.554 168 D N 0.265 120.694 120.400 0.048 0.000 2.501 168 D HA 0.217 4.857 4.640 0.000 0.000 0.226 168 D C -0.256 175.988 176.300 -0.094 0.000 1.198 168 D CA 0.146 54.178 54.000 0.053 0.000 0.830 168 D CB 0.600 41.547 40.800 0.246 0.000 1.014 168 D HN 0.208 nan 8.370 nan 0.000 0.496 169 L N 0.244 121.340 121.223 -0.212 0.000 2.323 169 L HA 0.489 4.829 4.340 0.000 0.000 0.265 169 L C -2.282 174.378 176.870 -0.350 0.000 1.012 169 L CA -2.305 52.361 54.840 -0.290 0.000 0.820 169 L CB 2.214 44.052 42.059 -0.369 0.000 1.334 169 L HN -0.320 nan 8.230 nan 0.000 0.427 170 P HA -0.011 nan 4.420 nan 0.000 0.269 170 P C -0.787 176.336 177.300 -0.296 0.000 1.217 170 P CA -0.031 62.855 63.100 -0.357 0.000 0.783 170 P CB 0.249 31.902 31.700 -0.078 0.000 0.898 171 F N 0.540 120.439 119.950 -0.084 0.000 2.602 171 F HA 0.048 4.575 4.527 0.000 0.000 0.367 171 F C 1.707 177.408 175.800 -0.164 0.000 1.126 171 F CA 0.413 58.335 58.000 -0.131 0.000 1.321 171 F CB 0.019 38.918 39.000 -0.168 0.000 1.094 171 F HN 0.040 nan 8.300 nan 0.000 0.594 172 R N 2.538 123.011 120.500 -0.045 0.000 2.486 172 R HA 0.624 4.964 4.340 0.000 0.000 0.286 172 R C -1.380 174.756 176.300 -0.273 0.000 0.999 172 R CA -0.749 55.317 56.100 -0.055 0.000 0.993 172 R CB 1.094 31.389 30.300 -0.009 0.000 1.084 172 R HN 0.429 nan 8.270 nan 0.000 0.487 173 F N 1.251 121.291 119.950 0.151 0.000 2.577 173 F HA 0.349 4.876 4.527 0.000 0.000 0.318 173 F C -1.203 174.672 175.800 0.125 0.000 1.065 173 F CA -2.165 55.928 58.000 0.155 0.000 0.929 173 F CB 1.652 40.727 39.000 0.126 0.000 1.237 173 F HN 0.418 nan 8.300 nan 0.000 0.468 174 P HA -0.096 nan 4.420 nan 0.000 0.242 174 P C 1.026 178.453 177.300 0.211 0.000 1.197 174 P CA 0.848 64.160 63.100 0.353 0.000 0.765 174 P CB 0.136 31.983 31.700 0.245 0.000 0.936 175 E N 1.598 121.858 120.200 0.101 0.000 2.108 175 E HA -0.221 4.129 4.350 0.000 0.000 0.203 175 E C 1.100 177.683 176.600 -0.030 0.000 1.022 175 E CA 1.298 57.709 56.400 0.018 0.000 0.823 175 E CB -0.001 29.691 29.700 -0.013 0.000 0.744 175 E HN 0.132 nan 8.360 nan 0.000 0.456 176 R N 0.233 120.651 120.500 -0.137 0.000 2.515 176 R HA 0.216 4.556 4.340 0.000 0.000 0.294 176 R C 1.668 177.991 176.300 0.039 0.000 1.021 176 R CA 0.111 56.101 56.100 -0.183 0.000 1.081 176 R CB 0.573 30.709 30.300 -0.272 0.000 1.263 176 R HN 0.072 nan 8.270 nan 0.000 0.557 177 S N 1.712 117.593 115.700 0.302 0.000 2.382 177 S HA -0.190 4.280 4.470 0.000 0.000 0.228 177 S C 2.290 177.023 174.600 0.222 0.000 1.027 177 S CA 1.953 60.473 58.200 0.533 0.000 0.991 177 S CB 0.141 63.603 63.200 0.438 0.000 0.823 177 S HN 0.698 nan 8.310 nan 0.000 0.469 178 E N 1.160 121.402 120.200 0.070 0.000 2.107 178 E HA -0.134 4.216 4.350 0.000 0.000 0.191 178 E C 1.799 178.365 176.600 -0.057 0.000 0.982 178 E CA 1.339 57.733 56.400 -0.009 0.000 0.809 178 E CB -0.839 28.838 29.700 -0.038 0.000 0.756 178 E HN 0.690 nan 8.360 nan 0.000 0.459 179 Q N -1.640 118.050 119.800 -0.184 0.000 2.046 179 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 179 Q C -0.114 175.655 176.000 -0.385 0.000 0.975 179 Q CA 1.125 56.654 55.803 -0.458 0.000 0.836 179 Q CB 0.017 28.216 28.738 -0.898 0.000 0.896 179 Q HN 0.594 nan 8.270 nan 0.000 0.428 180 F N 1.263 121.388 119.950 0.290 0.000 2.371 180 F HA 0.424 4.951 4.527 0.000 0.000 0.343 180 F C -2.223 173.890 175.800 0.522 0.000 1.150 180 F CA -2.703 55.582 58.000 0.475 0.000 1.220 180 F CB 1.134 40.344 39.000 0.350 0.000 1.475 180 F HN -0.040 nan 8.300 nan 0.000 0.521 181 P HA -0.031 nan 4.420 nan 0.000 0.262 181 P C -0.682 176.669 177.300 0.085 0.000 1.182 181 P CA 0.398 63.591 63.100 0.155 0.000 0.761 181 P CB 0.129 31.846 31.700 0.029 0.000 0.795 182 H N 2.283 121.220 119.070 -0.222 0.000 2.439 182 H HA 0.312 4.868 4.556 0.000 0.000 0.228 182 H C -2.219 172.646 175.328 -0.771 0.000 1.423 182 H CA -2.191 53.413 56.048 -0.740 0.000 1.386 182 H CB 0.145 29.336 29.762 -0.951 0.000 1.641 182 H HN 0.211 nan 8.280 nan 0.000 0.508 183 P HA -0.136 nan 4.420 nan 0.000 0.222 183 P C 0.877 177.935 177.300 -0.403 0.000 1.147 183 P CA 0.727 63.576 63.100 -0.417 0.000 0.790 183 P CB 0.638 32.170 31.700 -0.281 0.000 0.780 184 L N -2.132 118.741 121.223 -0.582 0.000 2.591 184 L HA 0.138 4.478 4.340 0.000 0.000 0.228 184 L C 0.440 177.245 176.870 -0.108 0.000 1.133 184 L CA -0.121 54.477 54.840 -0.402 0.000 0.880 184 L CB -0.540 41.238 42.059 -0.469 0.000 1.033 184 L HN 0.117 nan 8.230 nan 0.000 0.450 185 W N -2.134 119.121 121.300 -0.075 0.000 3.275 185 W HA 0.514 5.174 4.660 0.000 0.000 0.306 185 W C -3.102 173.434 176.519 0.029 0.000 1.259 185 W CA -2.171 55.130 57.345 -0.074 0.000 1.194 185 W CB -0.331 29.043 29.460 -0.144 0.000 1.375 185 W HN -0.391 nan 8.180 nan 0.000 0.564 186 P HA 0.127 nan 4.420 nan 0.000 0.272 186 P C -0.037 177.386 177.300 0.204 0.000 1.230 186 P CA 0.090 63.307 63.100 0.195 0.000 0.788 186 P CB 0.967 32.736 31.700 0.115 0.000 0.949 187 S N 0.525 116.348 115.700 0.205 0.000 2.552 187 S HA 0.086 4.556 4.470 0.000 0.000 0.289 187 S C 0.521 175.143 174.600 0.036 0.000 1.304 187 S CA -0.002 58.212 58.200 0.023 0.000 1.063 187 S CB -0.409 62.934 63.200 0.238 0.000 0.848 187 S HN 0.353 nan 8.310 nan 0.000 0.499 188 S N 5.057 120.712 115.700 -0.076 0.000 2.523 188 S HA 0.328 4.798 4.470 0.000 0.000 0.275 188 S C -1.742 172.951 174.600 0.155 0.000 1.281 188 S CA -0.967 57.237 58.200 0.007 0.000 1.050 188 S CB 0.478 63.631 63.200 -0.079 0.000 0.937 188 S HN 0.551 nan 8.310 nan 0.000 0.492 189 P HA 0.234 nan 4.420 nan 0.000 0.276 189 P C -0.536 176.916 177.300 0.255 0.000 1.261 189 P CA -0.457 62.743 63.100 0.167 0.000 0.800 189 P CB 0.900 32.662 31.700 0.104 0.000 1.066 190 S N -0.601 115.217 115.700 0.198 0.000 2.607 190 S HA 0.253 4.723 4.470 0.000 0.000 0.303 190 S C 1.125 175.780 174.600 0.091 0.000 1.086 190 S CA -0.843 57.453 58.200 0.160 0.000 0.995 190 S CB 0.921 64.157 63.200 0.059 0.000 1.084 190 S HN 0.124 nan 8.310 nan 0.000 0.507 191 V N 3.807 123.722 119.914 0.003 0.000 2.913 191 V HA -0.066 4.054 4.120 0.000 0.000 0.260 191 V C 1.844 177.929 176.094 -0.016 0.000 1.098 191 V CA 1.534 63.853 62.300 0.032 0.000 1.121 191 V CB -0.759 31.087 31.823 0.039 0.000 0.714 191 V HN 0.751 nan 8.190 nan 0.000 0.487 192 L N -0.994 120.183 121.223 -0.076 0.000 2.418 192 L HA 0.077 4.417 4.340 0.000 0.000 0.218 192 L C 0.580 177.436 176.870 -0.022 0.000 1.125 192 L CA 0.155 54.943 54.840 -0.086 0.000 0.835 192 L CB -0.300 41.670 42.059 -0.147 0.000 0.953 192 L HN 0.302 nan 8.230 nan 0.000 0.454 193 D N 0.934 121.339 120.400 0.008 0.000 2.443 193 D HA 0.025 4.665 4.640 0.000 0.000 0.239 193 D C -0.198 176.118 176.300 0.025 0.000 1.136 193 D CA 0.198 54.214 54.000 0.025 0.000 0.879 193 D CB 0.590 41.418 40.800 0.047 0.000 1.195 193 D HN -0.066 nan 8.370 nan 0.000 0.443 194 D N 0.732 121.145 120.400 0.022 0.000 2.424 194 D HA 0.046 4.687 4.640 0.000 0.000 0.244 194 D C 0.705 177.018 176.300 0.022 0.000 1.134 194 D CA 0.320 54.333 54.000 0.021 0.000 0.881 194 D CB 0.118 40.928 40.800 0.017 0.000 1.191 194 D HN 0.401 nan 8.370 nan 0.000 0.445 195 N N -0.686 118.028 118.700 0.024 0.000 2.828 195 N HA -0.224 4.516 4.740 0.000 0.000 0.248 195 N C -0.587 174.935 175.510 0.020 0.000 1.044 195 N CA 0.446 53.510 53.050 0.023 0.000 0.851 195 N CB -0.610 37.885 38.487 0.014 0.000 1.136 195 N HN 0.473 nan 8.380 nan 0.000 0.572 196 A N 0.691 123.528 122.820 0.030 0.000 2.409 196 A HA 0.511 4.831 4.320 0.000 0.000 0.267 196 A C 0.438 178.052 177.584 0.049 0.000 1.127 196 A CA 0.011 52.069 52.037 0.035 0.000 0.795 196 A CB 0.632 19.668 19.000 0.061 0.000 1.061 196 A HN 0.081 nan 8.150 nan 0.000 0.502 197 V N 3.669 123.611 119.914 0.047 0.000 2.483 197 V HA 0.425 4.545 4.120 0.000 0.000 0.295 197 V C -0.093 176.070 176.094 0.115 0.000 1.035 197 V CA -0.509 61.833 62.300 0.070 0.000 0.896 197 V CB 1.629 33.540 31.823 0.148 0.000 0.986 197 V HN 0.631 nan 8.190 nan 0.000 0.447 198 V N 4.518 124.412 119.914 -0.034 0.000 2.459 198 V HA 0.570 4.690 4.120 0.000 0.000 0.295 198 V C -0.694 175.189 176.094 -0.352 0.000 1.029 198 V CA -0.554 61.742 62.300 -0.006 0.000 0.874 198 V CB 1.557 33.474 31.823 0.157 0.000 0.985 198 V HN 0.843 nan 8.190 nan 0.000 0.438 199 H N 2.550 121.534 119.070 -0.142 0.000 2.759 199 H HA 0.827 5.383 4.556 0.000 0.000 0.354 199 H C 0.264 175.330 175.328 -0.436 0.000 1.074 199 H CA 0.224 55.881 56.048 -0.651 0.000 1.226 199 H CB 2.150 31.032 29.762 -1.466 0.000 1.648 199 H HN 0.967 nan 8.280 nan 0.000 0.529 200 G N 1.370 110.042 108.800 -0.213 0.000 2.336 200 G HA2 0.397 4.358 3.960 0.000 0.000 0.286 200 G HA3 0.397 4.358 3.960 0.000 0.000 0.286 200 G C -1.392 173.550 174.900 0.070 0.000 1.269 200 G CA -0.332 44.834 45.100 0.108 0.000 0.873 200 G HN 0.588 nan 8.290 nan 0.000 0.494 201 M N -1.061 118.659 119.600 0.200 0.000 2.773 201 M HA 0.785 5.265 4.480 0.000 0.000 0.270 201 M C -1.322 174.952 176.300 -0.043 0.000 1.238 201 M CA -1.053 54.318 55.300 0.118 0.000 0.832 201 M CB 2.307 34.889 32.600 -0.030 0.000 1.672 201 M HN 1.171 nan 8.290 nan 0.000 0.480 202 H N -0.959 117.905 119.070 -0.343 0.000 2.894 202 H HA 0.883 5.439 4.556 0.000 0.000 0.367 202 H C -1.661 173.381 175.328 -0.476 0.000 1.144 202 H CA -0.855 54.723 56.048 -0.783 0.000 1.180 202 H CB 1.533 30.079 29.762 -2.027 0.000 1.758 202 H HN 0.954 nan 8.280 nan 0.000 0.541 203 R N 1.200 121.548 120.500 -0.254 0.000 2.707 203 R HA 0.522 4.862 4.340 0.000 0.000 0.272 203 R C -1.411 174.761 176.300 -0.212 0.000 1.011 203 R CA -0.999 54.999 56.100 -0.171 0.000 0.893 203 R CB 1.338 31.595 30.300 -0.071 0.000 1.233 203 R HN 0.587 nan 8.270 nan 0.000 0.464 204 T N 1.292 115.689 114.554 -0.262 0.000 2.888 204 T HA 0.290 4.640 4.350 0.000 0.000 0.301 204 T C 0.358 174.571 174.700 -0.811 0.000 1.001 204 T CA 0.400 62.215 62.100 -0.476 0.000 1.147 204 T CB 0.921 69.556 68.868 -0.388 0.000 0.931 204 T HN 0.645 nan 8.240 nan 0.000 0.541 205 G N 1.686 109.877 108.800 -1.014 0.000 2.388 205 G HA2 0.606 4.566 3.960 0.000 0.000 0.330 205 G HA3 0.606 4.566 3.960 0.000 0.000 0.330 205 G C -0.942 173.330 174.900 -1.046 0.000 1.142 205 G CA -0.807 43.636 45.100 -1.094 0.000 0.908 205 G HN 0.622 nan 8.290 nan 0.000 0.473 206 F N 1.565 121.438 119.950 -0.128 0.000 2.350 206 F HA 0.650 5.177 4.527 0.000 0.000 0.365 206 F C 0.920 176.737 175.800 0.028 0.000 1.122 206 F CA 0.173 58.140 58.000 -0.055 0.000 1.139 206 F CB 1.561 40.522 39.000 -0.065 0.000 1.220 206 F HN 0.888 nan 8.300 nan 0.000 0.499 207 G N 2.365 111.256 108.800 0.152 0.000 2.339 207 G HA2 -0.017 3.943 3.960 0.000 0.000 0.381 207 G HA3 -0.017 3.943 3.960 0.000 0.000 0.381 207 G C -1.727 173.270 174.900 0.162 0.000 1.400 207 G CA -1.451 43.725 45.100 0.126 0.000 1.002 207 G HN 0.630 nan 8.290 nan 0.000 0.633 208 N N 0.532 119.280 118.700 0.079 0.000 2.454 208 N HA 0.184 4.924 4.740 0.000 0.000 0.254 208 N C 1.789 177.236 175.510 -0.105 0.000 1.228 208 N CA 0.477 53.549 53.050 0.036 0.000 0.900 208 N CB 0.310 38.817 38.487 0.034 0.000 1.089 208 N HN 0.739 nan 8.380 nan 0.000 0.449 209 W N 4.305 125.510 121.300 -0.158 0.000 2.363 209 W HA -0.133 4.527 4.660 0.000 0.000 0.296 209 W C 0.965 177.365 176.519 -0.198 0.000 1.212 209 W CA 0.486 57.676 57.345 -0.258 0.000 1.260 209 W CB -0.540 28.885 29.460 -0.059 0.000 1.131 209 W HN 0.545 nan 8.180 nan 0.000 0.530 210 R N 0.396 120.115 120.500 -1.300 0.000 2.080 210 R HA -0.174 4.166 4.340 0.000 0.000 0.236 210 R C 2.358 178.385 176.300 -0.456 0.000 1.137 210 R CA 2.101 57.531 56.100 -1.116 0.000 0.943 210 R CB -0.553 29.106 30.300 -1.067 0.000 0.846 210 R HN 0.091 nan 8.270 nan 0.000 0.431 211 I N 0.814 121.144 120.570 -0.401 0.000 2.286 211 I HA -0.213 3.957 4.170 0.000 0.000 0.248 211 I C 2.433 178.297 176.117 -0.422 0.000 1.115 211 I CA 1.319 62.369 61.300 -0.417 0.000 1.392 211 I CB -1.358 36.409 38.000 -0.388 0.000 1.065 211 I HN 0.192 nan 8.210 nan 0.000 0.418 212 A N -0.140 122.404 122.820 -0.459 0.000 1.873 212 A HA -0.248 4.073 4.320 0.000 0.000 0.215 212 A C 2.652 179.749 177.584 -0.812 0.000 1.186 212 A CA 1.620 53.349 52.037 -0.513 0.000 0.616 212 A CB -1.320 17.315 19.000 -0.609 0.000 0.823 212 A HN 0.535 nan 8.150 nan 0.000 0.442 213 C N 0.266 119.011 119.300 -0.926 0.000 2.429 213 C HA -0.117 4.343 4.460 0.000 0.000 0.277 213 C C 2.481 177.006 174.990 -0.775 0.000 1.262 213 C CA 1.572 59.868 59.018 -1.204 0.000 1.733 213 C CB -1.416 26.119 27.740 -0.341 0.000 2.010 213 C HN 0.686 nan 8.230 nan 0.000 0.483 214 E N 0.345 120.187 120.200 -0.596 0.000 2.265 214 E HA -0.187 4.163 4.350 0.000 0.000 0.196 214 E C 2.018 178.015 176.600 -1.004 0.000 0.996 214 E CA 0.884 56.811 56.400 -0.787 0.000 0.832 214 E CB -0.407 29.048 29.700 -0.408 0.000 0.756 214 E HN 0.733 nan 8.360 nan 0.000 0.491 215 N N 1.275 119.516 118.700 -0.765 0.000 2.084 215 N HA -0.143 4.597 4.740 0.000 0.000 0.190 215 N C 2.073 177.047 175.510 -0.894 0.000 1.030 215 N CA 1.583 54.183 53.050 -0.749 0.000 0.849 215 N CB -0.297 37.855 38.487 -0.558 0.000 1.012 215 N HN 0.161 nan 8.380 nan 0.000 0.423 216 G N 0.496 108.929 108.800 -0.612 0.000 2.469 216 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 216 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 216 G C 1.060 175.831 174.900 -0.214 0.000 1.136 216 G CA 1.147 46.060 45.100 -0.312 0.000 0.759 216 G HN 0.565 nan 8.290 nan 0.000 0.562 217 F N -0.376 119.426 119.950 -0.246 0.000 2.684 217 F HA 0.459 4.986 4.527 0.000 0.000 0.298 217 F C -0.215 175.502 175.800 -0.137 0.000 1.120 217 F CA -1.656 56.237 58.000 -0.179 0.000 1.332 217 F CB 0.081 38.964 39.000 -0.196 0.000 0.986 217 F HN -0.149 nan 8.300 nan 0.000 0.524 218 D N 1.791 122.000 120.400 -0.318 0.000 2.313 218 D HA 0.097 4.737 4.640 0.000 0.000 0.239 218 D C 0.301 176.672 176.300 0.117 0.000 1.142 218 D CA -0.062 53.852 54.000 -0.144 0.000 0.847 218 D CB 0.671 41.315 40.800 -0.259 0.000 1.082 218 D HN 0.210 nan 8.370 nan 0.000 0.480 219 N N 2.463 121.177 118.700 0.024 0.000 2.449 219 N HA -0.013 4.727 4.740 0.000 0.000 0.191 219 N C 0.762 176.311 175.510 0.066 0.000 1.161 219 N CA 0.074 53.127 53.050 0.004 0.000 0.863 219 N CB 0.733 39.098 38.487 -0.203 0.000 0.980 219 N HN 0.428 nan 8.380 nan 0.000 0.458 220 A N 0.260 123.136 122.820 0.093 0.000 2.288 220 A HA -0.027 4.293 4.320 0.000 0.000 0.216 220 A C 1.731 179.338 177.584 0.039 0.000 1.199 220 A CA -0.034 52.046 52.037 0.071 0.000 0.891 220 A CB -0.419 18.629 19.000 0.080 0.000 0.923 220 A HN 0.393 nan 8.150 nan 0.000 0.500 221 H N 1.004 120.046 119.070 -0.046 0.000 2.512 221 H HA 0.003 4.559 4.556 0.000 0.000 0.279 221 H C 1.597 176.884 175.328 -0.068 0.000 0.999 221 H CA 1.085 57.084 56.048 -0.082 0.000 1.283 221 H CB -0.611 29.073 29.762 -0.130 0.000 1.421 221 H HN 0.567 nan 8.280 nan 0.000 0.554 222 I N -0.695 119.482 120.570 -0.655 0.000 2.908 222 I HA -0.182 3.989 4.170 0.000 0.000 0.271 222 I C 2.095 178.100 176.117 -0.187 0.000 1.275 222 I CA 0.630 61.663 61.300 -0.445 0.000 1.446 222 I CB -0.601 37.302 38.000 -0.161 0.000 1.092 222 I HN 0.095 nan 8.210 nan 0.000 0.482 223 L N 1.834 122.960 121.223 -0.161 0.000 2.191 223 L HA -0.107 4.233 4.340 0.000 0.000 0.212 223 L C 2.404 179.194 176.870 -0.132 0.000 1.103 223 L CA 1.676 56.464 54.840 -0.085 0.000 0.769 223 L CB -0.429 41.597 42.059 -0.054 0.000 0.908 223 L HN 0.322 nan 8.230 nan 0.000 0.438 224 V N -3.226 116.529 119.914 -0.266 0.000 2.867 224 V HA -0.203 3.917 4.120 0.000 0.000 0.260 224 V C 1.922 177.754 176.094 -0.436 0.000 1.099 224 V CA 1.589 63.679 62.300 -0.351 0.000 1.122 224 V CB -1.447 30.107 31.823 -0.450 0.000 0.708 224 V HN 0.535 nan 8.190 nan 0.000 0.490 225 H N 1.245 120.209 119.070 -0.176 0.000 2.586 225 H HA 0.163 4.719 4.556 0.000 0.000 0.273 225 H C 2.068 177.409 175.328 0.022 0.000 0.997 225 H CA 0.714 56.660 56.048 -0.170 0.000 1.177 225 H CB 0.185 29.745 29.762 -0.337 0.000 1.471 225 H HN 0.665 nan 8.280 nan 0.000 0.538 226 K N 0.719 121.185 120.400 0.110 0.000 2.173 226 K HA -0.166 4.154 4.320 0.000 0.000 0.207 226 K C 0.233 176.987 176.600 0.257 0.000 1.046 226 K CA 2.003 58.379 56.287 0.148 0.000 0.929 226 K CB 0.103 32.658 32.500 0.092 0.000 0.720 226 K HN 0.008 nan 8.250 nan 0.000 0.453 227 D N 0.273 120.801 120.400 0.213 0.000 2.398 227 D HA 0.080 4.720 4.640 0.000 0.000 0.210 227 D C -0.457 175.991 176.300 0.246 0.000 1.094 227 D CA -0.165 53.979 54.000 0.240 0.000 0.839 227 D CB 0.003 40.848 40.800 0.076 0.000 0.963 227 D HN 0.157 nan 8.370 nan 0.000 0.506 228 N N 0.948 119.807 118.700 0.266 0.000 2.458 228 N HA -0.038 4.702 4.740 0.000 0.000 0.258 228 N C 1.620 177.300 175.510 0.284 0.000 1.219 228 N CA 0.366 53.571 53.050 0.258 0.000 0.902 228 N CB 1.028 39.719 38.487 0.339 0.000 1.076 228 N HN 0.086 nan 8.380 nan 0.000 0.455 229 T N -0.162 114.502 114.554 0.184 0.000 2.720 229 T HA -0.195 4.155 4.350 0.000 0.000 0.268 229 T C 1.855 176.587 174.700 0.053 0.000 1.037 229 T CA 0.731 62.906 62.100 0.125 0.000 1.144 229 T CB -0.271 68.629 68.868 0.054 0.000 0.864 229 T HN 0.580 nan 8.240 nan 0.000 0.444 230 I N 1.030 121.600 120.570 -0.000 0.000 2.335 230 I HA -0.160 4.010 4.170 0.000 0.000 0.251 230 I C 2.322 178.136 176.117 -0.505 0.000 1.129 230 I CA 1.004 62.147 61.300 -0.261 0.000 1.402 230 I CB -0.128 37.708 38.000 -0.273 0.000 1.069 230 I HN 0.107 nan 8.210 nan 0.000 0.424 231 V N 0.609 120.413 119.914 -0.182 0.000 2.343 231 V HA -0.317 3.803 4.120 0.000 0.000 0.247 231 V C 2.100 177.989 176.094 -0.342 0.000 1.051 231 V CA 2.306 64.501 62.300 -0.176 0.000 1.036 231 V CB -1.049 30.780 31.823 0.009 0.000 0.654 231 V HN 0.526 nan 8.190 nan 0.000 0.451 232 H N -0.405 118.623 119.070 -0.071 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.275 232 H C 2.134 177.396 175.328 -0.111 0.000 0.984 232 H CA 0.977 56.991 56.048 -0.057 0.000 1.264 232 H CB -0.184 29.568 29.762 -0.017 0.000 1.432 232 H HN 0.420 nan 8.280 nan 0.000 0.549 233 A N 0.782 123.554 122.820 -0.080 0.000 1.929 233 A HA -0.062 4.258 4.320 0.000 0.000 0.216 233 A C 1.861 179.320 177.584 -0.208 0.000 1.176 233 A CA 1.109 53.072 52.037 -0.123 0.000 0.628 233 A CB -0.080 18.836 19.000 -0.141 0.000 0.816 233 A HN 0.204 nan 8.150 nan 0.000 0.444 234 M N -1.276 118.077 119.600 -0.411 0.000 2.556 234 M HA 0.061 4.541 4.480 0.000 0.000 0.245 234 M C 0.504 176.645 176.300 -0.264 0.000 1.128 234 M CA 0.930 55.931 55.300 -0.498 0.000 1.069 234 M CB -0.944 30.891 32.600 -1.275 0.000 1.469 234 M HN 0.513 nan 8.290 nan 0.000 0.494 235 D N 0.147 120.439 120.400 -0.180 0.000 2.772 235 D HA -0.180 4.460 4.640 0.000 0.000 0.233 235 D C -0.685 175.670 176.300 0.093 0.000 1.143 235 D CA 0.347 54.330 54.000 -0.029 0.000 0.700 235 D CB -0.500 40.306 40.800 0.010 0.000 1.076 235 D HN 0.226 nan 8.370 nan 0.000 0.430 236 W N -0.643 120.622 121.300 -0.058 0.000 2.042 236 W HA 0.312 4.972 4.660 0.000 0.000 0.358 236 W C 0.932 177.440 176.519 -0.019 0.000 1.325 236 W CA -0.510 56.807 57.345 -0.046 0.000 1.311 236 W CB 0.112 29.543 29.460 -0.049 0.000 1.210 236 W HN -0.125 nan 8.180 nan 0.000 0.620 237 V N 4.290 124.347 119.914 0.239 0.000 2.204 237 V HA 0.115 4.235 4.120 0.000 0.000 0.264 237 V C -0.403 175.785 176.094 0.156 0.000 1.106 237 V CA -0.697 61.692 62.300 0.149 0.000 0.947 237 V CB 0.029 31.914 31.823 0.102 0.000 1.164 237 V HN 0.230 nan 8.190 nan 0.000 0.461 238 L N 8.032 129.367 121.223 0.187 0.000 2.264 238 L HA 0.609 4.949 4.340 0.000 0.000 0.287 238 L C -1.792 175.166 176.870 0.147 0.000 1.039 238 L CA -1.710 53.251 54.840 0.202 0.000 0.829 238 L CB 1.287 43.510 42.059 0.274 0.000 1.211 238 L HN 0.304 nan 8.230 nan 0.000 0.427 239 P HA 0.044 nan 4.420 nan 0.000 0.272 239 P C 0.979 178.325 177.300 0.076 0.000 1.240 239 P CA -0.260 62.892 63.100 0.086 0.000 0.791 239 P CB 1.021 32.758 31.700 0.062 0.000 0.978 240 L N -0.439 120.820 121.223 0.060 0.000 2.131 240 L HA 0.037 4.377 4.340 0.000 0.000 0.210 240 L C 1.506 178.398 176.870 0.037 0.000 1.092 240 L CA 1.757 56.624 54.840 0.046 0.000 0.759 240 L CB -0.863 41.221 42.059 0.041 0.000 0.903 240 L HN 0.649 nan 8.230 nan 0.000 0.435 241 G N -1.205 107.624 108.800 0.049 0.000 2.349 241 G HA2 0.491 4.451 3.960 0.000 0.000 0.294 241 G HA3 0.491 4.451 3.960 0.000 0.000 0.294 241 G C -1.817 173.131 174.900 0.079 0.000 1.380 241 G CA -0.786 44.348 45.100 0.056 0.000 0.811 241 G HN -0.112 nan 8.290 nan 0.000 0.519 242 L N -0.231 121.064 121.223 0.120 0.000 2.354 242 L HA 0.717 5.057 4.340 0.000 0.000 0.269 242 L C -0.615 176.470 176.870 0.357 0.000 1.005 242 L CA -0.917 54.045 54.840 0.203 0.000 0.819 242 L CB 2.209 44.365 42.059 0.161 0.000 1.311 242 L HN 0.321 nan 8.230 nan 0.000 0.423 243 L N 3.531 124.959 121.223 0.341 0.000 2.365 243 L HA 0.549 4.889 4.340 0.000 0.000 0.273 243 L C -2.353 174.510 176.870 -0.012 0.000 1.000 243 L CA -1.766 53.200 54.840 0.210 0.000 0.819 243 L CB 2.743 44.854 42.059 0.086 0.000 1.284 243 L HN 0.304 nan 8.230 nan 0.000 0.418 244 P HA 0.105 nan 4.420 nan 0.000 0.280 244 P C 0.067 177.125 177.300 -0.404 0.000 1.244 244 P CA -0.247 62.316 63.100 -0.896 0.000 0.784 244 P CB 1.417 32.572 31.700 -0.908 0.000 0.913 245 T N -1.514 112.822 114.554 -0.364 0.000 2.985 245 T HA 0.182 4.532 4.350 0.000 0.000 0.254 245 T C 0.693 175.303 174.700 -0.150 0.000 1.021 245 T CA 0.085 62.074 62.100 -0.185 0.000 0.957 245 T CB -0.192 68.604 68.868 -0.121 0.000 1.047 245 T HN 0.548 nan 8.240 nan 0.000 0.511 246 S N -0.264 115.325 115.700 -0.185 0.000 2.651 246 S HA 0.546 5.016 4.470 0.000 0.000 0.279 246 S C -0.522 174.021 174.600 -0.095 0.000 1.148 246 S CA -0.681 57.454 58.200 -0.109 0.000 0.837 246 S CB 1.675 64.828 63.200 -0.079 0.000 1.138 246 S HN -0.115 nan 8.310 nan 0.000 0.478 247 D N 0.837 121.215 120.400 -0.037 0.000 2.317 247 D HA 0.046 4.687 4.640 0.000 0.000 0.211 247 D C 0.495 176.821 176.300 0.044 0.000 0.966 247 D CA 1.091 55.091 54.000 -0.000 0.000 0.876 247 D CB -0.115 40.694 40.800 0.015 0.000 0.927 247 D HN 0.742 nan 8.370 nan 0.000 0.519 248 D N -0.260 120.173 120.400 0.054 0.000 2.491 248 D HA -0.037 4.603 4.640 0.000 0.000 0.228 248 D C 1.626 178.079 176.300 0.255 0.000 1.183 248 D CA -0.204 53.881 54.000 0.142 0.000 0.827 248 D CB -1.292 39.574 40.800 0.110 0.000 0.989 248 D HN 0.218 nan 8.370 nan 0.000 0.494 249 C N -0.563 118.830 119.300 0.155 0.000 2.422 249 C HA 0.240 4.700 4.460 0.000 0.000 0.286 249 C C 0.856 176.193 174.990 0.579 0.000 1.412 249 C CA -0.499 58.649 59.018 0.217 0.000 1.786 249 C CB -1.339 26.150 27.740 -0.418 0.000 1.835 249 C HN 0.317 nan 8.230 nan 0.000 0.533 250 I N 0.996 121.811 120.570 0.410 0.000 2.498 250 I HA 0.556 4.726 4.170 0.000 0.000 0.290 250 I C -0.029 176.228 176.117 0.233 0.000 1.032 250 I CA -0.477 60.991 61.300 0.280 0.000 1.073 250 I CB 1.717 39.874 38.000 0.261 0.000 1.251 250 I HN 0.129 nan 8.210 nan 0.000 0.426 251 A N 6.484 129.357 122.820 0.088 0.000 2.260 251 A HA 0.674 4.995 4.320 0.000 0.000 0.314 251 A C -0.513 177.129 177.584 0.097 0.000 1.257 251 A CA -0.452 51.697 52.037 0.188 0.000 0.871 251 A CB 0.741 19.917 19.000 0.292 0.000 1.166 251 A HN 0.451 nan 8.150 nan 0.000 0.522 252 V N 3.899 123.895 119.914 0.136 0.000 2.406 252 V HA 0.324 4.444 4.120 0.000 0.000 0.272 252 V C -0.060 176.102 176.094 0.112 0.000 1.043 252 V CA -0.302 62.073 62.300 0.125 0.000 0.915 252 V CB 1.238 33.147 31.823 0.142 0.000 0.988 252 V HN 0.598 nan 8.190 nan 0.000 0.466 253 V N 5.533 125.516 119.914 0.114 0.000 2.417 253 V HA 0.497 4.617 4.120 0.000 0.000 0.291 253 V C 0.294 176.365 176.094 -0.039 0.000 1.024 253 V CA -0.442 61.909 62.300 0.085 0.000 0.861 253 V CB 1.533 33.461 31.823 0.174 0.000 0.985 253 V HN 1.056 nan 8.190 nan 0.000 0.436 254 E N 1.328 121.424 120.200 -0.173 0.000 4.170 254 E HA 0.287 4.637 4.350 0.000 0.000 0.199 254 E C -1.240 175.038 176.600 -0.536 0.000 1.080 254 E CA -0.619 55.444 56.400 -0.562 0.000 1.446 254 E CB 0.434 29.743 29.700 -0.651 0.000 1.170 254 E HN 0.643 nan 8.360 nan 0.000 0.429 255 D N 2.668 122.885 120.400 -0.304 0.000 2.304 255 D HA -0.018 4.622 4.640 0.000 0.000 0.250 255 D C 1.175 177.311 176.300 -0.272 0.000 1.107 255 D CA -0.260 53.611 54.000 -0.216 0.000 0.885 255 D CB 1.206 41.935 40.800 -0.117 0.000 1.192 255 D HN 0.190 nan 8.370 nan 0.000 0.436 256 D N 1.654 121.943 120.400 -0.184 0.000 2.160 256 D HA -0.286 4.354 4.640 0.000 0.000 0.189 256 D C 0.391 176.568 176.300 -0.206 0.000 1.003 256 D CA 1.158 55.076 54.000 -0.136 0.000 0.846 256 D CB -0.183 40.606 40.800 -0.017 0.000 0.949 256 D HN 0.371 nan 8.370 nan 0.000 0.446 257 D N 0.941 121.247 120.400 -0.156 0.000 2.422 257 D HA 0.422 5.062 4.640 0.000 0.000 0.227 257 D C 0.325 176.455 176.300 -0.283 0.000 1.190 257 D CA 0.444 54.340 54.000 -0.173 0.000 0.905 257 D CB 0.368 41.167 40.800 -0.001 0.000 1.034 257 D HN 0.466 nan 8.370 nan 0.000 0.507 258 G N 3.467 111.862 108.800 -0.675 0.000 2.359 258 G HA2 0.002 3.962 3.960 0.000 0.000 0.314 258 G HA3 0.002 3.962 3.960 0.000 0.000 0.314 258 G C -3.173 171.493 174.900 -0.390 0.000 1.364 258 G CA -1.084 43.791 45.100 -0.374 0.000 0.978 258 G HN 0.236 nan 8.290 nan 0.000 0.615 259 P HA 0.318 nan 4.420 nan 0.000 0.269 259 P C -0.733 176.440 177.300 -0.211 0.000 1.215 259 P CA -0.075 62.862 63.100 -0.273 0.000 0.780 259 P CB 0.516 31.889 31.700 -0.545 0.000 0.898 260 K N 2.211 122.496 120.400 -0.191 0.000 2.316 260 K HA 0.712 5.032 4.320 0.000 0.000 0.267 260 K C 0.378 176.958 176.600 -0.032 0.000 1.025 260 K CA -0.267 55.913 56.287 -0.177 0.000 0.896 260 K CB 1.449 33.822 32.500 -0.212 0.000 1.124 260 K HN 0.779 nan 8.250 nan 0.000 0.451 261 G N 1.542 110.394 108.800 0.087 0.000 2.450 261 G HA2 0.498 4.458 3.960 0.000 0.000 0.273 261 G HA3 0.498 4.458 3.960 0.000 0.000 0.273 261 G C -1.438 173.612 174.900 0.250 0.000 1.221 261 G CA -0.739 44.464 45.100 0.171 0.000 0.900 261 G HN 0.453 nan 8.290 nan 0.000 0.483 262 M N -1.630 118.085 119.600 0.192 0.000 2.531 262 M HA 0.888 5.368 4.480 0.000 0.000 0.286 262 M C -1.412 174.841 176.300 -0.078 0.000 1.232 262 M CA -1.061 54.279 55.300 0.066 0.000 0.877 262 M CB 2.533 35.157 32.600 0.041 0.000 1.726 262 M HN 0.630 nan 8.290 nan 0.000 0.463 263 M N 2.525 121.945 119.600 -0.301 0.000 2.253 263 M HA 0.445 4.925 4.480 0.000 0.000 0.314 263 M C -1.598 174.392 176.300 -0.516 0.000 1.019 263 M CA 0.024 54.984 55.300 -0.565 0.000 0.932 263 M CB 2.293 34.184 32.600 -1.181 0.000 1.606 263 M HN 0.756 nan 8.290 nan 0.000 0.430 264 Q N 3.863 123.454 119.800 -0.348 0.000 2.278 264 Q HA 0.226 4.566 4.340 0.000 0.000 0.257 264 Q C -1.168 174.756 176.000 -0.126 0.000 0.928 264 Q CA -0.019 55.687 55.803 -0.161 0.000 0.932 264 Q CB 0.881 29.515 28.738 -0.174 0.000 1.221 264 Q HN 0.806 nan 8.270 nan 0.000 0.434 265 W N 4.240 125.754 121.300 0.357 0.000 1.371 265 W HA 0.168 4.828 4.660 0.000 0.000 0.482 265 W C -0.222 176.536 176.519 0.398 0.000 0.640 265 W CA -0.448 57.111 57.345 0.357 0.000 2.164 265 W CB -0.200 29.460 29.460 0.334 0.000 1.613 265 W HN 0.345 nan 8.180 nan 0.000 0.212 266 L N 1.737 123.171 121.223 0.352 0.000 2.439 266 L HA 0.161 4.501 4.340 0.000 0.000 0.269 266 L C 0.526 177.707 176.870 0.517 0.000 1.179 266 L CA -0.622 54.358 54.840 0.233 0.000 0.828 266 L CB 0.002 42.095 42.059 0.055 0.000 1.106 266 L HN 0.250 nan 8.230 nan 0.000 0.467 267 F N -0.143 119.920 119.950 0.187 0.000 3.040 267 F HA -0.226 4.301 4.527 0.000 0.000 0.298 267 F C 0.508 176.419 175.800 0.184 0.000 0.948 267 F CA 0.906 59.023 58.000 0.194 0.000 1.022 267 F CB -2.011 37.144 39.000 0.259 0.000 1.023 267 F HN 0.740 nan 8.300 nan 0.000 0.742 268 T N -4.712 110.003 114.554 0.268 0.000 2.787 268 T HA 0.453 4.803 4.350 0.000 0.000 0.297 268 T C 0.571 175.356 174.700 0.141 0.000 1.221 268 T CA -0.354 61.859 62.100 0.189 0.000 1.006 268 T CB 1.923 70.915 68.868 0.208 0.000 1.328 268 T HN -0.029 nan 8.240 nan 0.000 0.509 269 D N -0.062 120.381 120.400 0.071 0.000 2.378 269 D HA -0.016 4.624 4.640 0.000 0.000 0.227 269 D C 1.216 177.530 176.300 0.024 0.000 1.012 269 D CA 0.272 54.296 54.000 0.040 0.000 0.905 269 D CB -0.026 40.777 40.800 0.005 0.000 0.895 269 D HN 0.607 nan 8.370 nan 0.000 0.532 270 K N -0.616 119.818 120.400 0.058 0.000 2.365 270 K HA -0.033 4.287 4.320 0.000 0.000 0.199 270 K C -0.106 176.358 176.600 -0.227 0.000 1.045 270 K CA 0.520 56.781 56.287 -0.044 0.000 0.962 270 K CB 0.097 32.645 32.500 0.079 0.000 0.759 270 K HN 0.185 nan 8.250 nan 0.000 0.469 271 W N 0.675 122.010 121.300 0.059 0.000 2.631 271 W HA 0.380 5.040 4.660 0.000 0.000 0.321 271 W C -1.062 175.435 176.519 -0.037 0.000 1.004 271 W CA -0.768 56.589 57.345 0.021 0.000 1.291 271 W CB 1.269 30.742 29.460 0.022 0.000 1.300 271 W HN -0.159 nan 8.180 nan 0.000 0.422 272 A N 6.132 129.041 122.820 0.149 0.000 2.320 272 A HA 0.661 4.981 4.320 0.000 0.000 0.287 272 A C -2.182 175.448 177.584 0.077 0.000 1.181 272 A CA -1.426 50.656 52.037 0.076 0.000 0.831 272 A CB 0.118 19.140 19.000 0.038 0.000 1.102 272 A HN 0.298 nan 8.150 nan 0.000 0.513 273 P HA 0.217 nan 4.420 nan 0.000 0.278 273 P C -0.686 176.633 177.300 0.032 0.000 1.238 273 P CA -0.138 62.966 63.100 0.006 0.000 0.794 273 P CB 1.609 33.276 31.700 -0.055 0.000 0.955 274 V N 5.143 125.082 119.914 0.043 0.000 2.325 274 V HA 0.128 4.248 4.120 0.000 0.000 0.280 274 V C 0.528 176.649 176.094 0.045 0.000 1.016 274 V CA -0.455 61.871 62.300 0.044 0.000 0.818 274 V CB 0.390 32.243 31.823 0.049 0.000 1.019 274 V HN 0.296 nan 8.190 nan 0.000 0.434 275 L N 5.304 126.553 121.223 0.044 0.000 2.611 275 L HA 0.528 4.868 4.340 0.000 0.000 0.229 275 L C 0.695 177.594 176.870 0.047 0.000 1.137 275 L CA 0.626 55.496 54.840 0.050 0.000 0.901 275 L CB -0.285 41.805 42.059 0.052 0.000 1.098 275 L HN 0.739 nan 8.230 nan 0.000 0.456 276 E N 0.027 120.252 120.200 0.041 0.000 2.388 276 E HA 0.250 4.600 4.350 0.000 0.000 0.281 276 E C -1.393 175.227 176.600 0.032 0.000 1.046 276 E CA -0.575 55.848 56.400 0.038 0.000 0.825 276 E CB 1.338 31.060 29.700 0.036 0.000 1.243 276 E HN 0.064 nan 8.360 nan 0.000 0.438 277 N N 2.409 121.127 118.700 0.030 0.000 2.685 277 N HA 0.100 4.840 4.740 0.000 0.000 0.252 277 N C 0.144 175.667 175.510 0.022 0.000 1.261 277 N CA 0.048 53.112 53.050 0.025 0.000 0.768 277 N CB 0.806 39.307 38.487 0.023 0.000 1.304 277 N HN 0.435 nan 8.380 nan 0.000 0.536 278 Q N 0.617 120.429 119.800 0.021 0.000 2.135 278 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 278 Q C 1.359 177.368 176.000 0.016 0.000 0.981 278 Q CA 1.447 57.261 55.803 0.019 0.000 0.856 278 Q CB 0.058 28.806 28.738 0.018 0.000 0.902 278 Q HN 0.675 nan 8.270 nan 0.000 0.425 279 E N 0.658 120.867 120.200 0.014 0.000 2.204 279 E HA -0.164 4.186 4.350 0.000 0.000 0.195 279 E C 1.145 177.751 176.600 0.010 0.000 0.990 279 E CA 0.742 57.149 56.400 0.011 0.000 0.821 279 E CB 0.153 29.859 29.700 0.011 0.000 0.750 279 E HN 0.352 nan 8.360 nan 0.000 0.477 280 L N -0.896 120.334 121.223 0.012 0.000 2.808 280 L HA 0.325 4.665 4.340 0.000 0.000 0.246 280 L C 1.019 177.896 176.870 0.013 0.000 1.153 280 L CA 0.157 55.003 54.840 0.011 0.000 0.956 280 L CB 0.762 42.827 42.059 0.011 0.000 1.270 280 L HN 0.279 nan 8.230 nan 0.000 0.528 281 G N 1.478 110.288 108.800 0.015 0.000 2.221 281 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 281 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 281 G C -0.136 174.778 174.900 0.023 0.000 1.041 281 G CA 0.091 45.202 45.100 0.018 0.000 0.807 281 G HN 0.253 nan 8.290 nan 0.000 0.502 282 L N -0.653 120.585 121.223 0.026 0.000 2.329 282 L HA 0.811 5.151 4.340 0.000 0.000 0.279 282 L C 0.252 177.146 176.870 0.039 0.000 1.014 282 L CA -0.887 53.974 54.840 0.034 0.000 0.814 282 L CB 2.260 44.339 42.059 0.033 0.000 1.257 282 L HN 0.174 nan 8.230 nan 0.000 0.424 283 K N 2.275 122.704 120.400 0.048 0.000 2.589 283 K HA 0.338 4.658 4.320 0.000 0.000 0.253 283 K C -1.607 175.031 176.600 0.063 0.000 0.974 283 K CA -0.593 55.725 56.287 0.051 0.000 0.835 283 K CB 2.074 34.602 32.500 0.045 0.000 1.272 283 K HN 0.298 nan 8.250 nan 0.000 0.444 284 V N 4.906 124.859 119.914 0.065 0.000 2.381 284 V HA 0.108 4.228 4.120 0.000 0.000 0.257 284 V C -0.002 176.134 176.094 0.071 0.000 1.057 284 V CA -0.083 62.261 62.300 0.073 0.000 1.013 284 V CB 0.474 32.342 31.823 0.076 0.000 1.069 284 V HN 0.616 nan 8.190 nan 0.000 0.484 285 E N 4.138 124.383 120.200 0.075 0.000 2.167 285 E HA 0.669 5.019 4.350 0.000 0.000 0.284 285 E C 0.361 177.004 176.600 0.071 0.000 1.016 285 E CA -0.070 56.373 56.400 0.071 0.000 0.817 285 E CB 2.090 31.834 29.700 0.074 0.000 1.080 285 E HN 0.831 nan 8.360 nan 0.000 0.397 286 G N 1.640 110.483 108.800 0.072 0.000 2.429 286 G HA2 0.281 4.241 3.960 0.000 0.000 0.300 286 G HA3 0.281 4.241 3.960 0.000 0.000 0.300 286 G C -0.241 174.708 174.900 0.081 0.000 1.598 286 G CA -0.724 44.424 45.100 0.079 0.000 0.863 286 G HN 0.396 nan 8.290 nan 0.000 0.614 287 L N -0.330 120.942 121.223 0.082 0.000 2.920 287 L HA 0.338 4.678 4.340 0.000 0.000 0.257 287 L C 0.936 177.856 176.870 0.084 0.000 1.150 287 L CA -0.258 54.628 54.840 0.076 0.000 0.959 287 L CB 0.465 42.562 42.059 0.063 0.000 1.321 287 L HN 0.318 nan 8.230 nan 0.000 0.555 288 K N 2.734 123.201 120.400 0.111 0.000 2.262 288 K HA 0.301 4.621 4.320 0.000 0.000 0.288 288 K C 0.380 177.036 176.600 0.094 0.000 1.090 288 K CA -0.179 56.188 56.287 0.134 0.000 0.918 288 K CB 0.394 33.021 32.500 0.211 0.000 1.139 288 K HN 0.082 nan 8.250 nan 0.000 0.462 289 G N 3.495 112.300 108.800 0.008 0.000 2.380 289 G HA2 0.162 4.122 3.960 0.000 0.000 0.242 289 G HA3 0.162 4.122 3.960 0.000 0.000 0.242 289 G C -0.651 174.044 174.900 -0.341 0.000 1.298 289 G CA -0.352 44.657 45.100 -0.151 0.000 0.878 289 G HN 0.571 nan 8.290 nan 0.000 0.542 290 R N 1.145 121.364 120.500 -0.469 0.000 2.407 290 R HA 0.247 4.587 4.340 0.000 0.000 0.298 290 R C -0.687 175.320 176.300 -0.487 0.000 1.166 290 R CA -0.610 55.159 56.100 -0.551 0.000 1.006 290 R CB 0.004 29.879 30.300 -0.709 0.000 1.145 290 R HN 0.651 nan 8.270 nan 0.000 0.538 291 H N 4.411 123.247 119.070 -0.389 0.000 2.489 291 H HA 0.354 4.911 4.556 0.000 0.000 0.322 291 H C -0.548 174.252 175.328 -0.879 0.000 1.091 291 H CA -0.187 55.290 56.048 -0.953 0.000 1.291 291 H CB 1.119 30.552 29.762 -0.548 0.000 1.436 291 H HN 0.640 nan 8.280 nan 0.000 0.480 292 Y N -0.243 119.415 120.300 -1.070 0.000 2.713 292 Y HA 0.586 5.136 4.550 0.000 0.000 0.335 292 Y C -1.304 174.209 175.900 -0.646 0.000 1.222 292 Y CA -1.360 56.206 58.100 -0.890 0.000 1.061 292 Y CB 1.711 39.984 38.460 -0.312 0.000 1.314 292 Y HN 0.545 nan 8.280 nan 0.000 0.453 293 R N 1.204 121.468 120.500 -0.394 0.000 2.535 293 R HA 0.614 4.954 4.340 0.000 0.000 0.274 293 R C -1.651 174.611 176.300 -0.063 0.000 1.090 293 R CA -0.385 55.638 56.100 -0.129 0.000 0.930 293 R CB 1.992 32.319 30.300 0.044 0.000 1.223 293 R HN 1.068 nan 8.270 nan 0.000 0.441 294 T N 0.240 114.775 114.554 -0.033 0.000 2.925 294 T HA 0.728 5.078 4.350 0.000 0.000 0.285 294 T C -0.281 174.353 174.700 -0.110 0.000 1.021 294 T CA -0.613 61.449 62.100 -0.063 0.000 1.042 294 T CB 1.650 70.509 68.868 -0.015 0.000 1.037 294 T HN 0.610 nan 8.240 nan 0.000 0.481 295 S N 0.230 115.856 115.700 -0.124 0.000 2.570 295 S HA 0.748 5.218 4.470 0.000 0.000 0.270 295 S C -1.344 173.115 174.600 -0.235 0.000 1.149 295 S CA -0.862 57.241 58.200 -0.162 0.000 0.837 295 S CB 1.707 64.868 63.200 -0.064 0.000 1.124 295 S HN 1.278 nan 8.310 nan 0.000 0.465 296 V N 1.560 121.270 119.914 -0.340 0.000 2.808 296 V HA 0.881 5.001 4.120 0.000 0.000 0.308 296 V C -1.034 174.889 176.094 -0.285 0.000 1.099 296 V CA -0.151 61.867 62.300 -0.470 0.000 0.920 296 V CB 1.708 32.900 31.823 -1.053 0.000 1.014 296 V HN 1.680 nan 8.190 nan 0.000 0.425 297 V N 4.143 123.908 119.914 -0.250 0.000 3.040 297 V HA 0.674 4.795 4.120 0.000 0.000 0.312 297 V C -0.340 175.814 176.094 0.101 0.000 1.115 297 V CA -1.092 61.143 62.300 -0.108 0.000 0.998 297 V CB 1.851 33.449 31.823 -0.374 0.000 1.042 297 V HN 0.877 nan 8.190 nan 0.000 0.433 298 L N 3.485 124.855 121.223 0.245 0.000 2.483 298 L HA 0.281 4.621 4.340 0.000 0.000 0.276 298 L C -1.147 175.789 176.870 0.110 0.000 1.213 298 L CA -0.974 54.029 54.840 0.273 0.000 0.843 298 L CB 1.129 43.289 42.059 0.169 0.000 1.107 298 L HN 0.617 nan 8.230 nan 0.000 0.487 299 P HA 0.063 nan 4.420 nan 0.000 0.249 299 P C 0.374 177.940 177.300 0.443 0.000 1.241 299 P CA 0.559 63.656 63.100 -0.005 0.000 0.781 299 P CB 0.484 31.939 31.700 -0.408 0.000 1.088 300 G N -0.845 108.191 108.800 0.394 0.000 2.511 300 G HA2 0.008 3.969 3.960 0.000 0.000 0.230 300 G HA3 0.008 3.969 3.960 0.000 0.000 0.230 300 G C -0.805 174.164 174.900 0.115 0.000 1.264 300 G CA -0.699 44.592 45.100 0.318 0.000 0.866 300 G HN 0.086 nan 8.290 nan 0.000 0.523 301 V N 0.897 120.725 119.914 -0.144 0.000 2.384 301 V HA 0.741 4.861 4.120 0.000 0.000 0.287 301 V C 0.401 176.301 176.094 -0.323 0.000 1.020 301 V CA -1.049 61.007 62.300 -0.408 0.000 0.850 301 V CB 1.635 33.086 31.823 -0.620 0.000 0.987 301 V HN 0.576 nan 8.190 nan 0.000 0.436 302 L N 5.489 126.576 121.223 -0.226 0.000 2.334 302 L HA 0.722 5.063 4.340 0.000 0.000 0.277 302 L C -0.329 176.478 176.870 -0.104 0.000 1.075 302 L CA -0.039 54.736 54.840 -0.109 0.000 0.804 302 L CB 1.302 43.406 42.059 0.075 0.000 1.174 302 L HN 0.836 nan 8.230 nan 0.000 0.438 303 M N 5.531 125.079 119.600 -0.088 0.000 2.259 303 M HA 0.552 5.032 4.480 0.000 0.000 0.304 303 M C -1.838 174.351 176.300 -0.184 0.000 1.019 303 M CA -0.637 54.596 55.300 -0.112 0.000 0.922 303 M CB 1.659 34.296 32.600 0.062 0.000 1.600 303 M HN 0.353 nan 8.290 nan 0.000 0.433 304 V N 4.598 124.340 119.914 -0.288 0.000 2.284 304 V HA 0.335 4.455 4.120 0.000 0.000 0.274 304 V C -0.262 175.667 176.094 -0.274 0.000 1.023 304 V CA -0.673 61.469 62.300 -0.263 0.000 0.808 304 V CB 0.860 32.465 31.823 -0.365 0.000 1.035 304 V HN 0.872 nan 8.190 nan 0.000 0.445 305 E N 3.147 123.167 120.200 -0.300 0.000 2.392 305 E HA 0.127 4.477 4.350 0.000 0.000 0.264 305 E C 0.617 176.881 176.600 -0.560 0.000 1.024 305 E CA -0.055 56.089 56.400 -0.427 0.000 0.903 305 E CB 0.143 29.551 29.700 -0.487 0.000 0.963 305 E HN 0.684 nan 8.360 nan 0.000 0.432 306 N N 1.629 120.027 118.700 -0.503 0.000 2.740 306 N HA -0.175 4.565 4.740 0.000 0.000 0.248 306 N C -1.944 173.402 175.510 -0.272 0.000 1.062 306 N CA 0.605 53.383 53.050 -0.452 0.000 0.704 306 N CB -0.442 37.582 38.487 -0.771 0.000 0.968 306 N HN 0.547 nan 8.380 nan 0.000 0.547 307 W N 0.474 121.538 121.300 -0.392 0.000 2.957 307 W HA 0.430 5.090 4.660 0.000 0.000 0.336 307 W C -2.376 173.944 176.519 -0.332 0.000 1.087 307 W CA -1.718 55.399 57.345 -0.380 0.000 1.235 307 W CB 1.680 30.886 29.460 -0.424 0.000 1.399 307 W HN -0.041 nan 8.180 nan 0.000 0.480 308 P HA 0.056 nan 4.420 nan 0.000 0.245 308 P C -0.327 176.596 177.300 -0.629 0.000 1.206 308 P CA 1.113 63.490 63.100 -1.205 0.000 0.781 308 P CB 1.300 32.466 31.700 -0.889 0.000 0.994 309 E N -0.561 119.433 120.200 -0.343 0.000 2.446 309 E HA 0.273 4.623 4.350 0.000 0.000 0.276 309 E C -0.665 175.845 176.600 -0.150 0.000 0.969 309 E CA -0.958 55.344 56.400 -0.163 0.000 0.800 309 E CB 1.480 31.200 29.700 0.033 0.000 1.341 309 E HN -0.033 nan 8.360 nan 0.000 0.460 310 E N 0.528 120.644 120.200 -0.139 0.000 2.442 310 E HA -0.025 4.325 4.350 0.000 0.000 0.262 310 E C -0.511 175.964 176.600 -0.207 0.000 1.004 310 E CA 0.844 57.089 56.400 -0.259 0.000 0.928 310 E CB 0.083 29.560 29.700 -0.372 0.000 0.937 310 E HN 0.601 nan 8.360 nan 0.000 0.446 311 H N -1.823 117.236 119.070 -0.017 0.000 3.642 311 H HA -0.171 4.385 4.556 0.000 0.000 0.185 311 H C -0.619 174.662 175.328 -0.077 0.000 0.992 311 H CA 0.470 56.500 56.048 -0.031 0.000 1.216 311 H CB -1.077 28.674 29.762 -0.018 0.000 1.055 311 H HN 0.153 nan 8.280 nan 0.000 0.351 312 V N 0.970 120.875 119.914 -0.014 0.000 2.555 312 V HA 0.611 4.731 4.120 0.000 0.000 0.302 312 V C -0.109 175.917 176.094 -0.113 0.000 1.038 312 V CA -0.418 61.844 62.300 -0.062 0.000 0.887 312 V CB 2.048 33.825 31.823 -0.076 0.000 0.991 312 V HN 0.083 nan 8.190 nan 0.000 0.434 313 V N 4.144 123.990 119.914 -0.112 0.000 2.876 313 V HA 0.608 4.728 4.120 0.000 0.000 0.312 313 V C -0.784 175.155 176.094 -0.258 0.000 1.085 313 V CA -0.388 61.772 62.300 -0.233 0.000 0.945 313 V CB 2.118 33.735 31.823 -0.343 0.000 1.017 313 V HN 1.024 nan 8.190 nan 0.000 0.428 314 Q N 3.563 123.177 119.800 -0.310 0.000 2.316 314 Q HA 0.551 4.892 4.340 0.000 0.000 0.264 314 Q C -2.090 173.669 176.000 -0.402 0.000 0.987 314 Q CA -0.524 55.156 55.803 -0.204 0.000 0.852 314 Q CB 1.836 30.552 28.738 -0.036 0.000 1.287 314 Q HN 0.789 nan 8.270 nan 0.000 0.448 315 Y N 1.432 121.735 120.300 0.006 0.000 2.446 315 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 315 Y C -0.366 175.456 175.900 -0.130 0.000 0.984 315 Y CA -0.809 57.197 58.100 -0.157 0.000 1.058 315 Y CB 2.203 40.545 38.460 -0.196 0.000 1.220 315 Y HN 0.525 nan 8.280 nan 0.000 0.455 316 E N 2.755 122.866 120.200 -0.149 0.000 2.314 316 E HA 0.309 4.659 4.350 0.000 0.000 0.272 316 E C -1.505 174.839 176.600 -0.427 0.000 0.884 316 E CA -0.844 55.476 56.400 -0.133 0.000 0.753 316 E CB 2.476 32.173 29.700 -0.005 0.000 1.213 316 E HN 0.497 nan 8.360 nan 0.000 0.432 317 W N 1.369 122.448 121.300 -0.369 0.000 2.781 317 W HA 0.381 5.041 4.660 0.000 0.000 0.345 317 W C -0.891 175.333 176.519 -0.492 0.000 1.085 317 W CA -0.656 56.499 57.345 -0.316 0.000 1.198 317 W CB 1.627 30.956 29.460 -0.218 0.000 1.423 317 W HN 0.602 nan 8.180 nan 0.000 0.532 318 Y N 0.741 121.369 120.300 0.548 0.000 2.592 318 Y HA 0.254 4.804 4.550 0.000 0.000 0.354 318 Y C 0.127 176.256 175.900 0.382 0.000 1.063 318 Y CA -0.736 57.669 58.100 0.509 0.000 1.205 318 Y CB 0.197 38.885 38.460 0.379 0.000 1.106 318 Y HN -0.144 nan 8.280 nan 0.000 0.649 319 V N 3.931 124.053 119.914 0.346 0.000 2.479 319 V HA 0.159 4.279 4.120 0.000 0.000 0.281 319 V C -2.136 173.917 176.094 -0.068 0.000 1.031 319 V CA -1.876 60.434 62.300 0.015 0.000 1.038 319 V CB 0.517 32.286 31.823 -0.091 0.000 0.981 319 V HN 0.343 nan 8.190 nan 0.000 0.478 320 P HA 0.231 nan 4.420 nan 0.000 0.267 320 P C 0.461 177.671 177.300 -0.149 0.000 1.205 320 P CA 0.269 63.239 63.100 -0.217 0.000 0.765 320 P CB 0.857 32.256 31.700 -0.502 0.000 0.828 321 I N 0.639 121.187 120.570 -0.037 0.000 3.196 321 I HA 0.059 4.229 4.170 0.000 0.000 0.248 321 I C 1.335 177.460 176.117 0.013 0.000 1.105 321 I CA 0.899 62.207 61.300 0.013 0.000 1.482 321 I CB -0.074 37.955 38.000 0.049 0.000 1.400 321 I HN 0.395 nan 8.210 nan 0.000 0.464 322 T N -2.617 111.878 114.554 -0.099 0.000 2.676 322 T HA 0.169 4.519 4.350 0.000 0.000 0.269 322 T C 0.271 174.556 174.700 -0.691 0.000 0.952 322 T CA -0.265 61.605 62.100 -0.383 0.000 1.040 322 T CB 1.022 69.706 68.868 -0.306 0.000 1.352 322 T HN 0.228 nan 8.240 nan 0.000 0.554 323 D N -0.155 119.444 120.400 -1.335 0.000 2.355 323 D HA 0.014 4.654 4.640 0.000 0.000 0.218 323 D C 0.637 176.784 176.300 -0.254 0.000 1.004 323 D CA 0.536 54.003 54.000 -0.890 0.000 0.880 323 D CB -0.244 39.832 40.800 -1.207 0.000 0.911 323 D HN 0.727 nan 8.370 nan 0.000 0.528 324 D N -0.371 119.887 120.400 -0.237 0.000 2.556 324 D HA 0.036 4.676 4.640 0.000 0.000 0.237 324 D C -0.185 176.087 176.300 -0.047 0.000 1.296 324 D CA -0.245 53.675 54.000 -0.132 0.000 0.807 324 D CB -0.141 40.449 40.800 -0.350 0.000 1.084 324 D HN 0.107 nan 8.370 nan 0.000 0.510 325 T N -2.128 112.409 114.554 -0.029 0.000 2.900 325 T HA 0.636 4.986 4.350 0.000 0.000 0.303 325 T C -0.707 174.032 174.700 0.065 0.000 1.142 325 T CA -0.819 61.267 62.100 -0.024 0.000 1.007 325 T CB 2.519 71.336 68.868 -0.085 0.000 1.156 325 T HN 0.339 nan 8.240 nan 0.000 0.490 326 H N -0.129 118.893 119.070 -0.080 0.000 3.037 326 H HA 0.676 5.233 4.556 0.000 0.000 0.355 326 H C -1.705 173.571 175.328 -0.087 0.000 1.263 326 H CA -0.752 55.285 56.048 -0.019 0.000 1.129 326 H CB 1.831 31.679 29.762 0.144 0.000 1.861 326 H HN 0.649 nan 8.280 nan 0.000 0.546 327 E N 1.530 121.673 120.200 -0.094 0.000 2.081 327 E HA 0.181 4.531 4.350 0.000 0.000 0.276 327 E C -1.586 175.076 176.600 0.104 0.000 0.950 327 E CA -0.712 55.530 56.400 -0.263 0.000 0.776 327 E CB 0.202 29.496 29.700 -0.677 0.000 1.094 327 E HN 0.427 nan 8.360 nan 0.000 0.402 328 Y N 4.949 125.201 120.300 -0.081 0.000 2.436 328 Y HA 0.382 4.932 4.550 0.000 0.000 0.343 328 Y C -1.293 174.619 175.900 0.021 0.000 1.008 328 Y CA -0.902 57.255 58.100 0.095 0.000 1.241 328 Y CB 0.269 38.786 38.460 0.096 0.000 1.153 328 Y HN 0.479 nan 8.280 nan 0.000 0.521 329 W N 5.508 126.584 121.300 -0.372 0.000 2.520 329 W HA 0.537 5.197 4.660 0.000 0.000 0.323 329 W C -0.574 175.656 176.519 -0.481 0.000 1.062 329 W CA -0.793 56.364 57.345 -0.314 0.000 1.215 329 W CB 1.344 30.754 29.460 -0.083 0.000 1.340 329 W HN 0.497 nan 8.180 nan 0.000 0.516 330 E N 4.533 124.671 120.200 -0.103 0.000 2.343 330 E HA 0.425 4.775 4.350 0.000 0.000 0.260 330 E C -1.218 175.509 176.600 0.213 0.000 0.908 330 E CA -0.397 55.968 56.400 -0.058 0.000 0.814 330 E CB 0.873 30.404 29.700 -0.281 0.000 1.302 330 E HN 0.566 nan 8.360 nan 0.000 0.408 331 I N 0.919 121.685 120.570 0.328 0.000 2.934 331 I HA 0.606 4.776 4.170 0.000 0.000 0.306 331 I C -1.497 174.800 176.117 0.299 0.000 1.110 331 I CA -1.220 60.300 61.300 0.366 0.000 1.019 331 I CB 1.960 40.271 38.000 0.519 0.000 1.227 331 I HN 0.335 nan 8.210 nan 0.000 0.434 332 L N 4.297 125.685 121.223 0.276 0.000 2.365 332 L HA 0.733 5.073 4.340 0.000 0.000 0.273 332 L C -0.846 176.254 176.870 0.385 0.000 1.000 332 L CA -1.025 53.973 54.840 0.264 0.000 0.819 332 L CB 2.128 44.337 42.059 0.250 0.000 1.284 332 L HN 0.425 nan 8.230 nan 0.000 0.418 333 V N 2.969 123.065 119.914 0.304 0.000 2.680 333 V HA 0.661 4.781 4.120 0.000 0.000 0.309 333 V C -0.486 175.618 176.094 0.017 0.000 1.052 333 V CA -0.719 61.738 62.300 0.261 0.000 0.908 333 V CB 2.292 34.300 31.823 0.310 0.000 1.001 333 V HN 0.788 nan 8.190 nan 0.000 0.431 334 R N 2.225 122.587 120.500 -0.231 0.000 2.566 334 R HA 0.609 4.949 4.340 0.000 0.000 0.271 334 R C -2.004 174.116 176.300 -0.301 0.000 1.071 334 R CA -0.526 55.302 56.100 -0.453 0.000 0.915 334 R CB 2.227 31.842 30.300 -1.143 0.000 1.228 334 R HN 0.509 nan 8.270 nan 0.000 0.449 335 V N 4.028 123.847 119.914 -0.159 0.000 2.439 335 V HA 0.188 4.308 4.120 0.000 0.000 0.271 335 V C -0.318 175.714 176.094 -0.104 0.000 1.040 335 V CA -0.104 62.144 62.300 -0.086 0.000 1.002 335 V CB 0.798 32.598 31.823 -0.039 0.000 1.000 335 V HN 0.716 nan 8.190 nan 0.000 0.477 336 C N 7.936 127.202 119.300 -0.057 0.000 2.362 336 C HA 0.354 4.814 4.460 0.000 0.000 0.309 336 C C -0.987 174.009 174.990 0.009 0.000 1.110 336 C CA -0.949 58.058 59.018 -0.018 0.000 1.485 336 C CB 0.854 28.618 27.740 0.038 0.000 1.949 336 C HN 0.694 nan 8.230 nan 0.000 0.419 337 P HA -0.060 nan 4.420 nan 0.000 0.216 337 P C 0.839 178.151 177.300 0.019 0.000 1.153 337 P CA 1.513 64.618 63.100 0.008 0.000 0.844 337 P CB 0.047 31.746 31.700 -0.001 0.000 0.787 338 T N -4.216 110.352 114.554 0.023 0.000 2.952 338 T HA 0.300 4.650 4.350 0.000 0.000 0.286 338 T C 0.854 175.580 174.700 0.045 0.000 1.024 338 T CA -0.663 61.455 62.100 0.029 0.000 1.029 338 T CB 1.270 70.151 68.868 0.023 0.000 1.094 338 T HN -0.221 nan 8.240 nan 0.000 0.515 339 D N -0.143 120.283 120.400 0.044 0.000 2.182 339 D HA -0.132 4.508 4.640 0.000 0.000 0.201 339 D C 1.770 178.107 176.300 0.061 0.000 0.986 339 D CA 0.970 55.002 54.000 0.053 0.000 0.847 339 D CB 0.001 40.827 40.800 0.043 0.000 0.942 339 D HN 0.629 nan 8.370 nan 0.000 0.467 340 E N 0.528 120.757 120.200 0.048 0.000 2.072 340 E HA -0.133 4.217 4.350 0.000 0.000 0.191 340 E C 1.592 178.233 176.600 0.068 0.000 0.985 340 E CA 0.817 57.245 56.400 0.047 0.000 0.801 340 E CB -0.137 29.581 29.700 0.030 0.000 0.750 340 E HN 0.391 nan 8.360 nan 0.000 0.452 341 D N 0.081 120.521 120.400 0.067 0.000 2.097 341 D HA -0.142 4.499 4.640 0.000 0.000 0.195 341 D C 2.147 178.540 176.300 0.154 0.000 0.989 341 D CA 0.814 54.865 54.000 0.085 0.000 0.827 341 D CB -0.276 40.552 40.800 0.046 0.000 0.966 341 D HN 0.086 nan 8.370 nan 0.000 0.456 342 R N 0.681 121.273 120.500 0.153 0.000 2.103 342 R HA -0.105 4.235 4.340 0.000 0.000 0.242 342 R C 2.291 178.741 176.300 0.251 0.000 1.142 342 R CA 1.308 57.542 56.100 0.224 0.000 0.960 342 R CB 0.033 30.431 30.300 0.162 0.000 0.858 342 R HN 0.170 nan 8.270 nan 0.000 0.439 343 K N 0.034 120.537 120.400 0.173 0.000 2.097 343 K HA -0.093 4.227 4.320 0.000 0.000 0.205 343 K C 1.974 178.689 176.600 0.192 0.000 1.050 343 K CA 0.888 57.269 56.287 0.157 0.000 0.938 343 K CB 0.074 32.633 32.500 0.098 0.000 0.718 343 K HN 0.010 nan 8.250 nan 0.000 0.442 344 K N 0.452 120.965 120.400 0.189 0.000 2.057 344 K HA -0.113 4.207 4.320 0.000 0.000 0.206 344 K C 1.990 178.788 176.600 0.330 0.000 1.050 344 K CA 1.038 57.447 56.287 0.203 0.000 0.935 344 K CB -0.383 32.209 32.500 0.154 0.000 0.715 344 K HN 0.098 nan 8.250 nan 0.000 0.439 345 F N 2.634 122.696 119.950 0.186 0.000 2.146 345 F HA -0.184 4.343 4.527 0.000 0.000 0.298 345 F C 2.578 178.520 175.800 0.236 0.000 1.096 345 F CA 1.480 59.630 58.000 0.250 0.000 1.275 345 F CB -0.555 38.610 39.000 0.275 0.000 1.008 345 F HN 0.038 nan 8.300 nan 0.000 0.480 346 Q N -0.549 119.347 119.800 0.161 0.000 2.061 346 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 346 Q C 2.198 178.150 176.000 -0.079 0.000 0.984 346 Q CA 2.264 57.987 55.803 -0.133 0.000 0.846 346 Q CB -1.094 27.652 28.738 0.015 0.000 0.902 346 Q HN 0.583 nan 8.270 nan 0.000 0.421 347 Y N 0.184 120.464 120.300 -0.033 0.000 2.145 347 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 347 Y C 2.372 178.239 175.900 -0.056 0.000 1.145 347 Y CA 2.098 60.197 58.100 -0.001 0.000 1.148 347 Y CB -0.084 38.420 38.460 0.073 0.000 0.981 347 Y HN 0.080 nan 8.280 nan 0.000 0.507 348 R N -1.232 119.305 120.500 0.063 0.000 2.115 348 R HA -0.201 4.139 4.340 0.000 0.000 0.230 348 R C 2.131 178.096 176.300 -0.557 0.000 1.111 348 R CA 1.440 57.401 56.100 -0.232 0.000 0.976 348 R CB -0.590 29.582 30.300 -0.213 0.000 0.870 348 R HN 0.538 nan 8.270 nan 0.000 0.445 349 Y N 1.360 121.376 120.300 -0.473 0.000 2.133 349 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 349 Y C 1.574 177.247 175.900 -0.378 0.000 1.134 349 Y CA 1.854 59.748 58.100 -0.345 0.000 1.133 349 Y CB -0.228 37.933 38.460 -0.499 0.000 0.987 349 Y HN 0.066 nan 8.280 nan 0.000 0.502 350 D N -0.844 119.241 120.400 -0.525 0.000 2.123 350 D HA -0.182 4.458 4.640 0.000 0.000 0.196 350 D C 1.402 177.197 176.300 -0.842 0.000 0.992 350 D CA 1.856 55.415 54.000 -0.735 0.000 0.833 350 D CB -0.322 39.978 40.800 -0.834 0.000 0.954 350 D HN 0.553 nan 8.370 nan 0.000 0.455 351 H N -1.813 116.956 119.070 -0.502 0.000 2.592 351 H HA 0.270 4.826 4.556 0.000 0.000 0.279 351 H C 1.348 176.475 175.328 -0.335 0.000 1.089 351 H CA 0.038 55.828 56.048 -0.431 0.000 1.150 351 H CB 1.103 30.524 29.762 -0.569 0.000 1.575 351 H HN 0.098 nan 8.280 nan 0.000 0.547 352 M N -1.172 118.252 119.600 -0.295 0.000 1.836 352 M HA -0.026 4.454 4.480 0.000 0.000 0.176 352 M C 1.050 177.275 176.300 -0.126 0.000 1.652 352 M CA 0.409 55.571 55.300 -0.230 0.000 0.869 352 M CB -0.242 32.162 32.600 -0.327 0.000 1.562 352 M HN -0.047 nan 8.290 nan 0.000 0.606 353 Y N 1.586 121.800 120.300 -0.144 0.000 2.097 353 Y HA -0.151 4.400 4.550 0.000 0.000 0.282 353 Y C 2.478 178.256 175.900 -0.203 0.000 1.152 353 Y CA 1.846 59.882 58.100 -0.107 0.000 1.136 353 Y CB -1.287 37.192 38.460 0.032 0.000 0.975 353 Y HN 0.301 nan 8.280 nan 0.000 0.498 354 K N 0.205 120.379 120.400 -0.377 0.000 2.002 354 K HA -0.139 4.181 4.320 0.000 0.000 0.209 354 K C -0.715 175.835 176.600 -0.084 0.000 1.048 354 K CA 1.685 57.720 56.287 -0.419 0.000 0.930 354 K CB -1.082 30.910 32.500 -0.848 0.000 0.714 354 K HN 0.210 nan 8.250 nan 0.000 0.438 355 P HA -0.116 nan 4.420 nan 0.000 0.218 355 P C 1.345 178.690 177.300 0.075 0.000 1.152 355 P CA 1.301 64.411 63.100 0.016 0.000 0.826 355 P CB 0.120 31.785 31.700 -0.057 0.000 0.790 356 L N -1.764 119.491 121.223 0.053 0.000 2.408 356 L HA 0.079 4.419 4.340 0.000 0.000 0.215 356 L C 2.496 179.471 176.870 0.176 0.000 1.081 356 L CA 0.652 55.544 54.840 0.087 0.000 0.840 356 L CB -0.323 41.743 42.059 0.011 0.000 1.002 356 L HN 0.033 nan 8.230 nan 0.000 0.468 357 C N -0.845 118.566 119.300 0.184 0.000 2.742 357 C HA 0.096 4.556 4.460 0.000 0.000 0.284 357 C C 2.487 177.656 174.990 0.299 0.000 1.481 357 C CA -0.351 58.825 59.018 0.263 0.000 1.809 357 C CB -0.435 27.427 27.740 0.205 0.000 1.991 357 C HN 0.294 nan 8.230 nan 0.000 0.660 358 L N 0.367 121.701 121.223 0.184 0.000 2.079 358 L HA -0.088 4.252 4.340 0.000 0.000 0.210 358 L C 0.824 177.715 176.870 0.036 0.000 1.081 358 L CA 1.420 56.320 54.840 0.101 0.000 0.752 358 L CB -0.776 41.278 42.059 -0.010 0.000 0.896 358 L HN 0.549 nan 8.230 nan 0.000 0.433 359 H N -1.324 117.848 119.070 0.170 0.000 2.499 359 H HA 0.430 4.986 4.556 0.000 0.000 0.340 359 H C 0.732 176.169 175.328 0.181 0.000 1.148 359 H CA 0.374 56.515 56.048 0.155 0.000 1.215 359 H CB 1.825 31.635 29.762 0.080 0.000 1.529 359 H HN 0.154 nan 8.280 nan 0.000 0.510 360 G N 2.459 111.454 108.800 0.325 0.000 5.259 360 G HA2 -0.368 3.592 3.960 0.000 0.000 0.288 360 G HA3 -0.368 3.592 3.960 0.000 0.000 0.288 360 G C 1.060 176.149 174.900 0.316 0.000 1.534 360 G CA 0.600 45.859 45.100 0.264 0.000 1.031 360 G HN 0.533 nan 8.290 nan 0.000 0.724 361 F N 2.652 122.741 119.950 0.231 0.000 2.051 361 F HA 0.062 4.590 4.527 0.000 0.000 0.296 361 F C 2.504 178.502 175.800 0.330 0.000 1.122 361 F CA 2.707 60.867 58.000 0.266 0.000 1.201 361 F CB -0.384 38.756 39.000 0.233 0.000 0.978 361 F HN 0.350 nan 8.300 nan 0.000 0.472 362 N N -0.195 118.790 118.700 0.475 0.000 2.494 362 N HA -0.128 4.612 4.740 0.000 0.000 0.182 362 N C 1.009 176.681 175.510 0.270 0.000 1.076 362 N CA 0.741 54.016 53.050 0.375 0.000 0.908 362 N CB -0.117 38.620 38.487 0.416 0.000 0.967 362 N HN 0.231 nan 8.380 nan 0.000 0.449 363 D N -0.207 120.364 120.400 0.284 0.000 2.219 363 D HA -0.040 4.600 4.640 0.000 0.000 0.205 363 D C 1.635 178.115 176.300 0.299 0.000 0.970 363 D CA 0.800 54.977 54.000 0.294 0.000 0.851 363 D CB -0.088 40.929 40.800 0.362 0.000 0.943 363 D HN 0.093 nan 8.370 nan 0.000 0.488 364 S N 0.526 116.350 115.700 0.206 0.000 2.382 364 S HA -0.119 4.352 4.470 0.000 0.000 0.228 364 S C 1.383 176.012 174.600 0.048 0.000 1.027 364 S CA 0.817 59.082 58.200 0.109 0.000 0.991 364 S CB -0.034 63.108 63.200 -0.098 0.000 0.823 364 S HN 0.287 nan 8.310 nan 0.000 0.469 365 D N 1.334 121.750 120.400 0.027 0.000 2.178 365 D HA -0.005 4.635 4.640 0.000 0.000 0.202 365 D C 1.909 178.144 176.300 -0.107 0.000 0.974 365 D CA 0.408 54.386 54.000 -0.038 0.000 0.841 365 D CB -0.245 40.561 40.800 0.010 0.000 0.953 365 D HN 0.285 nan 8.370 nan 0.000 0.478 366 L N 0.076 121.221 121.223 -0.130 0.000 1.989 366 L HA -0.258 4.082 4.340 0.000 0.000 0.211 366 L C 2.350 178.998 176.870 -0.370 0.000 1.071 366 L CA 1.520 56.169 54.840 -0.318 0.000 0.749 366 L CB -0.288 41.507 42.059 -0.440 0.000 0.890 366 L HN 0.084 nan 8.230 nan 0.000 0.431 367 Y N -1.048 119.246 120.300 -0.011 0.000 2.314 367 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 367 Y C 2.481 178.361 175.900 -0.033 0.000 1.129 367 Y CA 0.731 58.826 58.100 -0.009 0.000 1.201 367 Y CB -0.682 37.772 38.460 -0.009 0.000 0.999 367 Y HN 0.206 nan 8.280 nan 0.000 0.541 368 A N 0.847 123.697 122.820 0.051 0.000 1.877 368 A HA -0.204 4.116 4.320 0.000 0.000 0.216 368 A C 2.228 179.779 177.584 -0.054 0.000 1.186 368 A CA 1.707 53.736 52.037 -0.015 0.000 0.620 368 A CB -0.551 18.414 19.000 -0.057 0.000 0.822 368 A HN 0.408 nan 8.150 nan 0.000 0.443 369 R N -0.517 119.924 120.500 -0.098 0.000 2.081 369 R HA -0.124 4.216 4.340 0.000 0.000 0.235 369 R C 2.235 178.500 176.300 -0.058 0.000 1.131 369 R CA 1.523 57.548 56.100 -0.125 0.000 0.960 369 R CB -0.353 29.848 30.300 -0.165 0.000 0.856 369 R HN 0.680 nan 8.270 nan 0.000 0.436 370 E N 0.579 120.764 120.200 -0.025 0.000 2.051 370 E HA -0.176 4.174 4.350 0.000 0.000 0.192 370 E C 2.002 178.627 176.600 0.042 0.000 0.991 370 E CA 1.149 57.566 56.400 0.028 0.000 0.799 370 E CB -0.087 29.637 29.700 0.040 0.000 0.748 370 E HN 0.386 nan 8.360 nan 0.000 0.449 371 A N 0.620 123.463 122.820 0.038 0.000 2.131 371 A HA -0.179 4.141 4.320 0.000 0.000 0.220 371 A C 1.987 179.593 177.584 0.035 0.000 1.158 371 A CA 1.334 53.393 52.037 0.036 0.000 0.665 371 A CB -0.405 18.610 19.000 0.025 0.000 0.795 371 A HN 0.331 nan 8.150 nan 0.000 0.460 372 M N -1.502 118.122 119.600 0.040 0.000 2.510 372 M HA -0.011 4.469 4.480 0.000 0.000 0.256 372 M C 1.640 178.063 176.300 0.205 0.000 1.132 372 M CA 0.484 55.845 55.300 0.101 0.000 1.105 372 M CB 0.068 32.693 32.600 0.042 0.000 1.375 372 M HN 0.311 nan 8.290 nan 0.000 0.477 373 Q N 0.878 120.754 119.800 0.127 0.000 2.096 373 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 373 Q C 1.359 177.484 176.000 0.208 0.000 0.982 373 Q CA 2.014 57.910 55.803 0.155 0.000 0.850 373 Q CB -0.943 27.853 28.738 0.096 0.000 0.901 373 Q HN 0.716 nan 8.270 nan 0.000 0.422 374 N N -0.164 118.635 118.700 0.164 0.000 2.205 374 N HA -0.150 4.590 4.740 0.000 0.000 0.186 374 N C 1.520 177.135 175.510 0.175 0.000 1.015 374 N CA 0.597 53.741 53.050 0.156 0.000 0.862 374 N CB -0.185 38.367 38.487 0.109 0.000 0.986 374 N HN 0.089 nan 8.380 nan 0.000 0.429 375 F N 0.353 120.280 119.950 -0.038 0.000 2.234 375 F HA -0.107 4.420 4.527 0.000 0.000 0.299 375 F C 1.155 176.715 175.800 -0.400 0.000 1.087 375 F CA 1.212 59.070 58.000 -0.235 0.000 1.340 375 F CB -0.144 38.644 39.000 -0.354 0.000 1.031 375 F HN 0.067 nan 8.300 nan 0.000 0.500 376 Y N -2.821 117.383 120.300 -0.160 0.000 2.503 376 Y HA -0.023 4.528 4.550 0.000 0.000 0.277 376 Y C 2.173 178.043 175.900 -0.051 0.000 1.102 376 Y CA 0.784 58.666 58.100 -0.363 0.000 1.261 376 Y CB -1.048 37.080 38.460 -0.554 0.000 1.096 376 Y HN 0.071 nan 8.280 nan 0.000 0.546 377 Y N 2.113 122.481 120.300 0.114 0.000 2.114 377 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 377 Y C 1.984 177.948 175.900 0.107 0.000 1.165 377 Y CA 1.987 60.160 58.100 0.123 0.000 1.148 377 Y CB -0.155 38.352 38.460 0.078 0.000 0.972 377 Y HN 0.303 nan 8.280 nan 0.000 0.504 378 D N -1.305 119.072 120.400 -0.039 0.000 2.352 378 D HA 0.101 4.741 4.640 0.000 0.000 0.232 378 D C 1.650 177.899 176.300 -0.085 0.000 1.055 378 D CA 0.939 54.877 54.000 -0.103 0.000 0.891 378 D CB -0.173 40.630 40.800 0.006 0.000 0.897 378 D HN 0.529 nan 8.370 nan 0.000 0.529 379 G N -0.742 108.041 108.800 -0.029 0.000 2.232 379 G HA2 -0.370 3.590 3.960 0.000 0.000 0.226 379 G HA3 -0.370 3.590 3.960 0.000 0.000 0.226 379 G C 1.321 176.194 174.900 -0.045 0.000 0.996 379 G CA 0.454 45.604 45.100 0.084 0.000 0.626 379 G HN 0.344 nan 8.290 nan 0.000 0.509 380 T N 1.060 115.478 114.554 -0.228 0.000 2.597 380 T HA -0.071 4.279 4.350 0.000 0.000 0.267 380 T C 2.553 176.785 174.700 -0.780 0.000 1.053 380 T CA 2.696 64.551 62.100 -0.410 0.000 1.165 380 T CB -0.931 67.683 68.868 -0.424 0.000 0.863 380 T HN 1.162 nan 8.240 nan 0.000 0.427 381 G N -0.038 107.889 108.800 -1.455 0.000 2.442 381 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 381 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 381 G C 1.221 175.575 174.900 -0.910 0.000 1.141 381 G CA 0.600 44.406 45.100 -2.156 0.000 0.763 381 G HN 0.636 nan 8.290 nan 0.000 0.554 382 W N 0.637 121.825 121.300 -0.187 0.000 2.468 382 W HA 0.099 4.759 4.660 0.000 0.000 0.262 382 W C 1.743 178.304 176.519 0.070 0.000 1.241 382 W CA 0.589 58.006 57.345 0.119 0.000 1.232 382 W CB 0.268 29.805 29.460 0.129 0.000 1.124 382 W HN 0.160 nan 8.180 nan 0.000 0.597 383 D N -1.683 118.773 120.400 0.093 0.000 2.597 383 D HA -0.055 4.585 4.640 0.000 0.000 0.261 383 D C 1.174 177.484 176.300 0.017 0.000 1.023 383 D CA 0.872 54.914 54.000 0.071 0.000 0.927 383 D CB -0.471 40.348 40.800 0.031 0.000 1.168 383 D HN -0.040 nan 8.370 nan 0.000 0.491 384 D N 1.340 121.684 120.400 -0.093 0.000 2.349 384 D HA -0.007 4.633 4.640 0.000 0.000 0.215 384 D C 0.425 176.804 176.300 0.132 0.000 1.016 384 D CA 0.137 54.132 54.000 -0.008 0.000 0.870 384 D CB -0.024 40.760 40.800 -0.027 0.000 0.917 384 D HN 0.470 nan 8.370 nan 0.000 0.524 385 E N 0.823 121.089 120.200 0.111 0.000 2.415 385 E HA 0.008 4.358 4.350 0.000 0.000 0.262 385 E C -0.300 176.402 176.600 0.170 0.000 1.038 385 E CA 0.151 56.710 56.400 0.265 0.000 0.921 385 E CB 0.426 30.281 29.700 0.259 0.000 0.950 385 E HN 0.062 nan 8.360 nan 0.000 0.438 386 Q N 3.073 122.952 119.800 0.132 0.000 2.571 386 Q HA 0.289 4.629 4.340 0.000 0.000 0.243 386 Q C -0.507 175.544 176.000 0.084 0.000 1.055 386 Q CA -0.325 55.533 55.803 0.092 0.000 0.815 386 Q CB 0.916 29.689 28.738 0.059 0.000 1.151 386 Q HN 0.492 nan 8.270 nan 0.000 0.519 387 L N 1.536 122.822 121.223 0.105 0.000 2.464 387 L HA 0.437 4.777 4.340 0.000 0.000 0.264 387 L C 0.665 177.584 176.870 0.082 0.000 1.199 387 L CA -0.473 54.426 54.840 0.098 0.000 0.818 387 L CB 0.258 42.391 42.059 0.123 0.000 1.102 387 L HN 0.256 nan 8.230 nan 0.000 0.473 388 V N -1.660 118.300 119.914 0.077 0.000 3.119 388 V HA 0.623 4.743 4.120 0.000 0.000 0.309 388 V C 0.893 177.034 176.094 0.079 0.000 1.304 388 V CA -0.109 62.232 62.300 0.069 0.000 1.057 388 V CB 0.861 32.717 31.823 0.056 0.000 1.150 388 V HN 0.786 nan 8.190 nan 0.000 0.474 389 A N 0.462 123.322 122.820 0.068 0.000 1.892 389 A HA -0.175 4.145 4.320 0.000 0.000 0.218 389 A C 2.143 179.790 177.584 0.104 0.000 1.188 389 A CA 3.417 55.494 52.037 0.067 0.000 0.631 389 A CB -1.656 17.369 19.000 0.042 0.000 0.822 389 A HN 1.611 nan 8.150 nan 0.000 0.447 390 T N -2.548 112.086 114.554 0.133 0.000 3.051 390 T HA -0.083 4.267 4.350 0.000 0.000 0.269 390 T C 0.827 175.655 174.700 0.214 0.000 1.127 390 T CA 1.289 63.519 62.100 0.217 0.000 1.107 390 T CB -0.348 68.636 68.868 0.195 0.000 0.898 390 T HN 0.404 nan 8.240 nan 0.000 0.517 391 D N 0.622 121.113 120.400 0.151 0.000 2.336 391 D HA 0.126 4.767 4.640 0.000 0.000 0.229 391 D C 1.571 177.972 176.300 0.168 0.000 1.061 391 D CA -0.051 54.031 54.000 0.136 0.000 0.875 391 D CB -0.096 40.766 40.800 0.103 0.000 0.904 391 D HN 0.379 nan 8.370 nan 0.000 0.525 392 I N 0.548 121.237 120.570 0.199 0.000 2.454 392 I HA -0.242 3.928 4.170 0.000 0.000 0.254 392 I C 1.853 178.130 176.117 0.266 0.000 1.156 392 I CA 1.176 62.600 61.300 0.205 0.000 1.433 392 I CB -0.041 38.067 38.000 0.180 0.000 1.082 392 I HN -0.202 nan 8.210 nan 0.000 0.432 393 S N 1.935 117.831 115.700 0.327 0.000 2.335 393 S HA -0.039 4.431 4.470 0.000 0.000 0.216 393 S C -0.357 174.508 174.600 0.441 0.000 1.032 393 S CA 1.729 60.164 58.200 0.391 0.000 1.000 393 S CB -1.570 61.859 63.200 0.382 0.000 0.928 393 S HN 0.447 nan 8.310 nan 0.000 0.434 394 P HA -0.039 nan 4.420 nan 0.000 0.217 394 P C 1.376 178.780 177.300 0.174 0.000 1.150 394 P CA 1.063 64.341 63.100 0.297 0.000 0.832 394 P CB -0.224 31.501 31.700 0.041 0.000 0.787 395 I N -0.174 120.460 120.570 0.107 0.000 2.226 395 I HA -0.200 3.970 4.170 0.000 0.000 0.245 395 I C 2.323 178.489 176.117 0.081 0.000 1.100 395 I CA 1.762 63.088 61.300 0.043 0.000 1.374 395 I CB -1.156 36.933 38.000 0.149 0.000 1.057 395 I HN -0.002 nan 8.210 nan 0.000 0.413 396 T N 0.399 115.052 114.554 0.164 0.000 2.821 396 T HA -0.215 4.135 4.350 0.000 0.000 0.267 396 T C 1.536 176.325 174.700 0.149 0.000 1.046 396 T CA 1.273 63.471 62.100 0.163 0.000 1.139 396 T CB -0.364 68.620 68.868 0.194 0.000 0.871 396 T HN 0.585 nan 8.240 nan 0.000 0.454 397 W N 2.654 123.956 121.300 0.003 0.000 2.355 397 W HA -0.141 4.519 4.660 0.000 0.000 0.309 397 W C 1.971 178.420 176.519 -0.115 0.000 1.206 397 W CA 0.805 58.118 57.345 -0.052 0.000 1.284 397 W CB -0.328 29.123 29.460 -0.015 0.000 1.145 397 W HN 0.173 nan 8.180 nan 0.000 0.502 398 R N 0.570 120.682 120.500 -0.646 0.000 2.091 398 R HA -0.164 4.177 4.340 0.000 0.000 0.238 398 R C 2.392 178.422 176.300 -0.450 0.000 1.136 398 R CA 2.018 57.483 56.100 -1.059 0.000 0.959 398 R CB -0.417 29.179 30.300 -1.174 0.000 0.856 398 R HN 0.198 nan 8.270 nan 0.000 0.437 399 K N 0.638 120.948 120.400 -0.150 0.000 2.025 399 K HA -0.142 4.178 4.320 0.000 0.000 0.207 399 K C 2.187 178.772 176.600 -0.026 0.000 1.049 399 K CA 1.477 57.771 56.287 0.011 0.000 0.933 399 K CB -0.312 32.242 32.500 0.091 0.000 0.714 399 K HN 0.129 nan 8.250 nan 0.000 0.438 400 L N -0.723 120.489 121.223 -0.019 0.000 2.141 400 L HA 0.047 4.387 4.340 0.000 0.000 0.209 400 L C 2.243 179.105 176.870 -0.014 0.000 1.094 400 L CA 1.740 56.638 54.840 0.096 0.000 0.763 400 L CB -0.794 41.363 42.059 0.163 0.000 0.908 400 L HN -0.032 nan 8.230 nan 0.000 0.437 401 A N -0.171 122.447 122.820 -0.336 0.000 1.930 401 A HA -0.108 4.213 4.320 0.000 0.000 0.217 401 A C 2.408 179.805 177.584 -0.311 0.000 1.175 401 A CA 1.789 53.533 52.037 -0.487 0.000 0.627 401 A CB -0.945 17.545 19.000 -0.849 0.000 0.815 401 A HN 0.555 nan 8.150 nan 0.000 0.443 402 S N -0.349 115.277 115.700 -0.123 0.000 2.368 402 S HA -0.131 4.339 4.470 0.000 0.000 0.224 402 S C 2.073 176.605 174.600 -0.114 0.000 1.029 402 S CA 1.379 59.568 58.200 -0.018 0.000 0.988 402 S CB -0.256 62.980 63.200 0.060 0.000 0.838 402 S HN 0.636 nan 8.310 nan 0.000 0.462 403 R N -0.627 119.774 120.500 -0.164 0.000 2.093 403 R HA 0.011 4.351 4.340 0.000 0.000 0.224 403 R C 1.280 177.230 176.300 -0.584 0.000 1.101 403 R CA 1.066 56.943 56.100 -0.372 0.000 0.979 403 R CB -0.168 29.881 30.300 -0.418 0.000 0.877 403 R HN 0.453 nan 8.270 nan 0.000 0.441 404 W N 1.737 122.981 121.300 -0.093 0.000 3.127 404 W HA 0.119 4.779 4.660 0.000 0.000 0.344 404 W C 0.026 176.500 176.519 -0.075 0.000 1.151 404 W CA -0.935 56.372 57.345 -0.063 0.000 1.765 404 W CB -0.120 29.323 29.460 -0.029 0.000 1.085 404 W HN 0.077 nan 8.180 nan 0.000 0.596 405 N N 0.732 119.378 118.700 -0.091 0.000 2.441 405 N HA 0.024 4.765 4.740 0.000 0.000 0.251 405 N C 0.672 176.253 175.510 0.117 0.000 1.242 405 N CA -0.022 52.949 53.050 -0.132 0.000 0.898 405 N CB 0.584 38.524 38.487 -0.911 0.000 1.100 405 N HN 0.050 nan 8.380 nan 0.000 0.443 406 R N 0.832 121.490 120.500 0.264 0.000 2.335 406 R HA 0.244 4.584 4.340 0.000 0.000 0.223 406 R C 0.099 176.486 176.300 0.146 0.000 0.940 406 R CA 0.100 56.254 56.100 0.091 0.000 1.086 406 R CB -0.394 29.802 30.300 -0.173 0.000 1.073 406 R HN 0.819 nan 8.270 nan 0.000 0.504 407 G N 0.695 109.623 108.800 0.214 0.000 2.329 407 G HA2 0.092 4.052 3.960 0.000 0.000 0.308 407 G HA3 0.092 4.052 3.960 0.000 0.000 0.308 407 G C -1.334 173.759 174.900 0.321 0.000 1.587 407 G CA -1.033 44.196 45.100 0.215 0.000 0.978 407 G HN 0.042 nan 8.290 nan 0.000 0.685 408 I N 1.699 122.417 120.570 0.246 0.000 2.330 408 I HA 0.548 4.718 4.170 0.000 0.000 0.289 408 I C 1.025 177.219 176.117 0.128 0.000 1.001 408 I CA -0.742 60.699 61.300 0.235 0.000 1.193 408 I CB 1.717 39.831 38.000 0.191 0.000 1.345 408 I HN 0.846 nan 8.210 nan 0.000 0.461 409 A N 7.410 130.295 122.820 0.109 0.000 2.511 409 A HA 0.250 4.570 4.320 0.000 0.000 0.242 409 A C 0.133 177.714 177.584 -0.005 0.000 1.069 409 A CA -0.029 52.039 52.037 0.052 0.000 0.763 409 A CB 0.150 19.192 19.000 0.070 0.000 1.001 409 A HN 0.694 nan 8.150 nan 0.000 0.498 410 K N 2.278 122.617 120.400 -0.103 0.000 2.118 410 K HA 0.380 4.700 4.320 0.000 0.000 0.264 410 K C -2.521 173.750 176.600 -0.549 0.000 1.000 410 K CA -1.530 54.625 56.287 -0.219 0.000 0.929 410 K CB 0.339 32.744 32.500 -0.158 0.000 1.021 410 K HN 0.433 nan 8.250 nan 0.000 0.463 411 P HA -0.062 nan 4.420 nan 0.000 0.266 411 P C -0.236 176.410 177.300 -1.090 0.000 1.193 411 P CA -0.006 62.159 63.100 -1.558 0.000 0.770 411 P CB 0.391 31.633 31.700 -0.763 0.000 0.836 412 G N 2.737 110.704 108.800 -1.388 0.000 2.441 412 G HA2 0.324 4.284 3.960 0.000 0.000 0.243 412 G HA3 0.324 4.284 3.960 0.000 0.000 0.243 412 G C -0.425 174.297 174.900 -0.295 0.000 1.281 412 G CA -0.336 44.430 45.100 -0.557 0.000 0.854 412 G HN 0.304 nan 8.290 nan 0.000 0.560 413 R N 0.843 121.242 120.500 -0.169 0.000 2.538 413 R HA 0.490 4.830 4.340 0.000 0.000 0.292 413 R C 0.563 176.832 176.300 -0.051 0.000 1.008 413 R CA -0.378 55.666 56.100 -0.094 0.000 0.896 413 R CB 1.348 31.591 30.300 -0.094 0.000 1.187 413 R HN 1.350 nan 8.270 nan 0.000 0.440 414 G N 0.868 109.655 108.800 -0.023 0.000 2.179 414 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 414 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 414 G C 0.037 174.936 174.900 -0.001 0.000 1.010 414 G CA 0.689 45.783 45.100 -0.010 0.000 0.736 414 G HN 0.649 nan 8.290 nan 0.000 0.513 415 V N -4.093 115.825 119.914 0.007 0.000 3.141 415 V HA 0.968 5.088 4.120 0.000 0.000 0.312 415 V C 0.578 176.701 176.094 0.048 0.000 1.157 415 V CA -0.806 61.507 62.300 0.021 0.000 1.041 415 V CB 1.435 33.264 31.823 0.011 0.000 1.071 415 V HN 1.823 nan 8.190 nan 0.000 0.441 416 A N 0.730 123.582 122.820 0.053 0.000 2.540 416 A HA 0.551 4.871 4.320 0.000 0.000 0.239 416 A C 1.527 179.174 177.584 0.105 0.000 1.061 416 A CA 0.833 52.909 52.037 0.064 0.000 0.758 416 A CB -0.636 18.392 19.000 0.047 0.000 0.991 416 A HN 2.889 nan 8.150 nan 0.000 0.502 417 G N 0.654 109.523 108.800 0.115 0.000 2.217 417 G HA2 -0.032 3.928 3.960 0.000 0.000 0.246 417 G HA3 -0.032 3.928 3.960 0.000 0.000 0.246 417 G C 1.203 176.276 174.900 0.288 0.000 0.990 417 G CA 1.061 46.270 45.100 0.182 0.000 0.627 417 G HN 1.927 nan 8.290 nan 0.000 0.522 418 A N -0.662 122.277 122.820 0.197 0.000 1.930 418 A HA 0.513 4.833 4.320 0.000 0.000 0.217 418 A C 1.214 178.897 177.584 0.164 0.000 1.175 418 A CA 2.005 54.138 52.037 0.161 0.000 0.627 418 A CB 0.089 19.122 19.000 0.056 0.000 0.815 418 A HN 1.156 nan 8.150 nan 0.000 0.443 419 V N 0.175 120.165 119.914 0.126 0.000 2.487 419 V HA 0.217 4.337 4.120 0.000 0.000 0.298 419 V C 0.386 176.534 176.094 0.090 0.000 1.028 419 V CA -0.639 61.726 62.300 0.108 0.000 0.860 419 V CB 1.692 33.566 31.823 0.085 0.000 0.991 419 V HN 0.441 nan 8.190 nan 0.000 0.427 420 K N 1.768 122.217 120.400 0.083 0.000 2.361 420 K HA 0.040 4.360 4.320 0.000 0.000 0.196 420 K C 0.313 176.893 176.600 -0.032 0.000 1.039 420 K CA 0.747 57.050 56.287 0.026 0.000 1.001 420 K CB 0.231 32.746 32.500 0.025 0.000 0.795 420 K HN 0.850 nan 8.250 nan 0.000 0.495 421 D N 0.937 121.361 120.400 0.039 0.000 2.772 421 D HA -0.030 4.610 4.640 0.000 0.000 0.272 421 D C 0.116 176.555 176.300 0.232 0.000 1.314 421 D CA -0.371 53.686 54.000 0.096 0.000 0.835 421 D CB -0.286 40.672 40.800 0.263 0.000 1.080 421 D HN -0.056 nan 8.370 nan 0.000 0.482 422 T N -2.546 112.078 114.554 0.115 0.000 2.856 422 T HA 0.155 4.505 4.350 0.000 0.000 0.306 422 T C 1.584 176.436 174.700 0.252 0.000 1.062 422 T CA 0.100 62.292 62.100 0.153 0.000 1.083 422 T CB 1.474 70.393 68.868 0.086 0.000 0.984 422 T HN 0.080 nan 8.240 nan 0.000 0.542 423 S N 1.844 117.678 115.700 0.224 0.000 2.423 423 S HA -0.068 4.402 4.470 0.000 0.000 0.231 423 S C 1.986 176.694 174.600 0.179 0.000 1.014 423 S CA 0.504 58.846 58.200 0.237 0.000 0.965 423 S CB -0.817 62.459 63.200 0.127 0.000 0.785 423 S HN 0.660 nan 8.310 nan 0.000 0.495 424 L N 0.523 121.814 121.223 0.113 0.000 2.056 424 L HA 0.040 4.380 4.340 0.000 0.000 0.207 424 L C 2.554 179.451 176.870 0.045 0.000 1.078 424 L CA 1.251 56.133 54.840 0.071 0.000 0.749 424 L CB -0.434 41.656 42.059 0.052 0.000 0.901 424 L HN 0.314 nan 8.230 nan 0.000 0.433 425 I N -1.221 119.354 120.570 0.008 0.000 2.315 425 I HA -0.300 3.870 4.170 0.000 0.000 0.248 425 I C 2.194 178.223 176.117 -0.147 0.000 1.117 425 I CA 1.427 62.667 61.300 -0.100 0.000 1.404 425 I CB -0.168 37.718 38.000 -0.191 0.000 1.071 425 I HN 0.099 nan 8.210 nan 0.000 0.419 426 F N 0.954 120.912 119.950 0.014 0.000 2.234 426 F HA -0.189 4.339 4.527 0.000 0.000 0.299 426 F C 2.566 178.369 175.800 0.005 0.000 1.087 426 F CA 1.301 59.305 58.000 0.008 0.000 1.340 426 F CB -0.265 38.740 39.000 0.009 0.000 1.031 426 F HN -0.057 nan 8.300 nan 0.000 0.500 427 K N 0.594 121.093 120.400 0.166 0.000 2.026 427 K HA -0.220 4.100 4.320 0.000 0.000 0.208 427 K C 1.913 178.547 176.600 0.055 0.000 1.048 427 K CA 1.694 58.039 56.287 0.096 0.000 0.929 427 K CB -0.213 32.330 32.500 0.071 0.000 0.713 427 K HN 0.322 nan 8.250 nan 0.000 0.439 428 Q N -0.225 119.593 119.800 0.031 0.000 2.084 428 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 428 Q C 2.050 178.052 176.000 0.003 0.000 0.978 428 Q CA 2.062 57.870 55.803 0.009 0.000 0.844 428 Q CB -0.099 28.636 28.738 -0.004 0.000 0.898 428 Q HN 0.370 nan 8.270 nan 0.000 0.426 429 T N 1.008 115.557 114.554 -0.008 0.000 2.746 429 T HA -0.140 4.210 4.350 0.000 0.000 0.267 429 T C 1.965 176.677 174.700 0.019 0.000 1.039 429 T CA 1.195 63.285 62.100 -0.016 0.000 1.142 429 T CB -0.302 68.535 68.868 -0.051 0.000 0.866 429 T HN 0.397 nan 8.240 nan 0.000 0.444 430 A N 1.957 124.809 122.820 0.054 0.000 1.933 430 A HA -0.140 4.181 4.320 0.000 0.000 0.218 430 A C 1.938 179.537 177.584 0.026 0.000 1.175 430 A CA 1.593 53.661 52.037 0.052 0.000 0.628 430 A CB -0.572 18.469 19.000 0.068 0.000 0.814 430 A HN 0.320 nan 8.150 nan 0.000 0.444 431 D N -1.280 119.133 120.400 0.021 0.000 2.378 431 D HA 0.224 4.864 4.640 0.000 0.000 0.227 431 D C 1.398 177.700 176.300 0.003 0.000 1.012 431 D CA 1.222 55.228 54.000 0.011 0.000 0.905 431 D CB -0.089 40.716 40.800 0.009 0.000 0.895 431 D HN 0.642 nan 8.370 nan 0.000 0.532 432 G N 0.565 109.365 108.800 0.000 0.000 2.157 432 G HA2 -0.291 3.669 3.960 0.000 0.000 0.239 432 G HA3 -0.291 3.669 3.960 0.000 0.000 0.239 432 G C 0.173 175.067 174.900 -0.011 0.000 0.982 432 G CA -0.262 44.833 45.100 -0.008 0.000 0.650 432 G HN 0.327 nan 8.290 nan 0.000 0.527 433 K N 1.110 121.506 120.400 -0.008 0.000 2.276 433 K HA 0.500 4.820 4.320 0.000 0.000 0.285 433 K C 0.904 177.500 176.600 -0.007 0.000 1.062 433 K CA -0.525 55.761 56.287 -0.001 0.000 0.918 433 K CB 1.035 33.537 32.500 0.004 0.000 1.055 433 K HN 0.288 nan 8.250 nan 0.000 0.477 434 R N 2.408 122.913 120.500 0.008 0.000 2.637 434 R HA 0.196 4.536 4.340 0.000 0.000 0.269 434 R C -2.101 174.260 176.300 0.102 0.000 1.089 434 R CA -1.686 54.419 56.100 0.009 0.000 1.177 434 R CB -0.167 30.142 30.300 0.014 0.000 1.091 434 R HN 0.384 nan 8.270 nan 0.000 0.540 435 P HA 0.030 nan 4.420 nan 0.000 0.266 435 P C -0.461 176.962 177.300 0.205 0.000 1.195 435 P CA 0.247 63.456 63.100 0.182 0.000 0.768 435 P CB 0.772 32.620 31.700 0.246 0.000 0.838 436 G N 0.124 108.989 108.800 0.108 0.000 3.243 436 G HA2 0.372 4.332 3.960 0.000 0.000 0.248 436 G HA3 0.372 4.332 3.960 0.000 0.000 0.248 436 G C -1.163 173.813 174.900 0.127 0.000 1.267 436 G CA -0.097 45.062 45.100 0.099 0.000 0.906 436 G HN 0.461 nan 8.290 nan 0.000 0.592 437 Y N -0.366 119.917 120.300 -0.028 0.000 3.012 437 Y HA 0.449 4.999 4.550 0.000 0.000 0.236 437 Y C 0.715 176.604 175.900 -0.018 0.000 1.017 437 Y CA 0.221 58.300 58.100 -0.035 0.000 1.364 437 Y CB 0.308 38.742 38.460 -0.042 0.000 1.491 437 Y HN 0.239 nan 8.280 nan 0.000 0.435 438 K N 2.314 122.661 120.400 -0.088 0.000 2.349 438 K HA 0.365 4.685 4.320 0.000 0.000 0.288 438 K C -0.666 175.873 176.600 -0.100 0.000 1.058 438 K CA -0.368 55.811 56.287 -0.179 0.000 0.953 438 K CB 1.584 34.065 32.500 -0.032 0.000 0.997 438 K HN -0.019 nan 8.250 nan 0.000 0.477 439 V N 3.538 123.377 119.914 -0.124 0.000 2.540 439 V HA -0.063 4.057 4.120 0.000 0.000 0.297 439 V C 0.755 176.817 176.094 -0.054 0.000 1.024 439 V CA 0.165 62.421 62.300 -0.073 0.000 1.105 439 V CB 0.423 32.206 31.823 -0.067 0.000 0.938 439 V HN 0.744 nan 8.190 nan 0.000 0.482 440 E N 4.514 124.689 120.200 -0.042 0.000 2.338 440 E HA 0.194 4.544 4.350 0.000 0.000 0.272 440 E C -0.132 176.428 176.600 -0.067 0.000 1.029 440 E CA -0.331 56.043 56.400 -0.044 0.000 0.872 440 E CB 0.701 30.380 29.700 -0.034 0.000 1.015 440 E HN 0.710 nan 8.360 nan 0.000 0.417 441 Q N 2.754 122.508 119.800 -0.076 0.000 2.166 441 Q HA 0.537 4.877 4.340 0.000 0.000 0.226 441 Q C 0.112 176.028 176.000 -0.140 0.000 0.989 441 Q CA -0.802 54.932 55.803 -0.115 0.000 0.966 441 Q CB 1.198 29.874 28.738 -0.103 0.000 1.173 441 Q HN 0.595 nan 8.270 nan 0.000 0.509 442 I N 0.000 120.451 120.570 -0.199 0.000 2.984 442 I HA 0.000 4.170 4.170 0.000 0.000 0.288 442 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 442 I CB 0.000 37.921 38.000 -0.131 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494