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 1m3j_1_B DATA FIRST_RESID 30 DATA SEQUENCE DITDKNQSID SGISSLSYNR NEVLASNGDK IESFVPKEGK KAGNKFIVVE DATA SEQUENCE RQKRSLTTSP VDISIIDSVN DRTYPGALQL ADKALVENRP TILMVKRKPI DATA SEQUENCE NINIDLPGLK GENSIKVDDP TYGKVSGAID ELVSKWNEKY SSTHTLPART DATA SEQUENCE QYSESMVYSK SQISSALNVN AKVLENSLGV DFNAVANNEK KVMILAYKQI DATA SEQUENCE FYTVSADLPK NPSDLFDDSV TFNDLKQKGV SNEAPPLMVS NVAYGRTIYV DATA SEQUENCE KLETTSSSKD VQAAFKALIK NTDIKNSQQY KDIYENSSFT AVVLGGDAQE DATA SEQUENCE HNKVVTKDFD EIRKVIKDNA TFSTKNPAYP ISYTSVFLKD NSVAAVHNKT DATA SEQUENCE DYIETTSTEY SKGKINLDHS GAYVAQFEVA WDEVSYDKEG NEVLTHKTWD DATA SEQUENCE GNYQDKTAHY STVIPLEANA RNIRIKAREC TGLAWEWWRD VISEYDVPLT DATA SEQUENCE NNINVSIWGT TLYPGSSITY N 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.327 176.300 0.045 0.000 2.045 30 D CA 0.000 54.031 54.000 0.051 0.000 0.868 30 D CB 0.000 40.819 40.800 0.031 0.000 0.688 31 I N -1.198 119.411 120.570 0.065 0.000 2.892 31 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 31 I C 1.856 177.996 176.117 0.039 0.000 1.205 31 I CA -0.031 61.300 61.300 0.051 0.000 1.409 31 I CB 0.081 38.125 38.000 0.072 0.000 1.367 31 I HN 0.049 nan 8.210 nan 0.000 0.597 32 T N 0.703 115.274 114.554 0.028 0.000 2.977 32 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 32 T C 0.926 175.639 174.700 0.022 0.000 1.105 32 T CA 1.188 63.300 62.100 0.020 0.000 1.116 32 T CB -0.530 68.347 68.868 0.015 0.000 0.878 32 T HN 0.639 nan 8.240 nan 0.000 0.509 33 D N 1.853 122.272 120.400 0.032 0.000 2.392 33 D HA -0.043 4.597 4.640 -0.000 0.000 0.228 33 D C 1.305 177.621 176.300 0.027 0.000 1.003 33 D CA 0.494 54.515 54.000 0.035 0.000 0.917 33 D CB -0.194 40.640 40.800 0.056 0.000 0.890 33 D HN 0.619 nan 8.370 nan 0.000 0.532 34 K N -0.840 119.573 120.400 0.023 0.000 3.104 34 K HA -0.229 4.091 4.320 -0.000 0.000 0.285 34 K C -0.179 176.417 176.600 -0.007 0.000 1.136 34 K CA 0.892 57.184 56.287 0.009 0.000 0.842 34 K CB -2.453 30.048 32.500 0.001 0.000 1.217 34 K HN -0.017 nan 8.250 nan 0.000 0.467 35 N N 1.450 120.150 118.700 0.001 0.000 3.301 35 N HA 0.132 4.872 4.740 -0.000 0.000 0.289 35 N C 0.088 175.582 175.510 -0.027 0.000 1.343 35 N CA -0.003 53.004 53.050 -0.071 0.000 1.136 35 N CB 0.789 39.214 38.487 -0.102 0.000 1.402 35 N HN 0.488 nan 8.380 nan 0.000 0.516 36 Q N -0.593 119.202 119.800 -0.008 0.000 2.163 36 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 36 Q C 0.772 176.788 176.000 0.027 0.000 0.954 36 Q CA 0.584 56.410 55.803 0.039 0.000 0.851 36 Q CB 0.114 28.867 28.738 0.024 0.000 0.928 36 Q HN 0.198 nan 8.270 nan 0.000 0.459 37 S N -0.142 115.536 115.700 -0.036 0.000 2.576 37 S HA 0.039 4.508 4.470 -0.000 0.000 0.276 37 S C 1.076 175.645 174.600 -0.052 0.000 1.339 37 S CA -0.532 57.650 58.200 -0.030 0.000 1.039 37 S CB 0.572 63.746 63.200 -0.043 0.000 0.902 37 S HN 0.277 nan 8.310 nan 0.000 0.516 38 I N 3.316 123.899 120.570 0.022 0.000 2.090 38 I HA -0.140 4.030 4.170 -0.000 0.000 0.236 38 I C 1.678 177.796 176.117 0.003 0.000 1.064 38 I CA 1.979 63.318 61.300 0.065 0.000 1.324 38 I CB -0.502 37.536 38.000 0.064 0.000 1.044 38 I HN 0.743 nan 8.210 nan 0.000 0.399 39 D N -0.245 120.165 120.400 0.018 0.000 2.351 39 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 39 D C 2.213 178.471 176.300 -0.071 0.000 0.968 39 D CA 1.241 55.251 54.000 0.016 0.000 0.899 39 D CB -0.043 40.781 40.800 0.040 0.000 0.907 39 D HN 0.462 nan 8.370 nan 0.000 0.514 40 S N 0.068 115.672 115.700 -0.161 0.000 2.371 40 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 40 S C 2.123 176.482 174.600 -0.401 0.000 1.036 40 S CA 1.348 59.415 58.200 -0.221 0.000 0.965 40 S CB -0.207 62.875 63.200 -0.197 0.000 0.845 40 S HN 0.249 nan 8.310 nan 0.000 0.475 41 G N 1.985 110.260 108.800 -0.876 0.000 2.459 41 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.217 41 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.217 41 G C 1.360 175.911 174.900 -0.581 0.000 1.183 41 G CA 1.179 45.343 45.100 -1.560 0.000 0.776 41 G HN 0.568 nan 8.290 nan 0.000 0.552 42 I N 1.525 121.953 120.570 -0.236 0.000 2.060 42 I HA -0.205 3.965 4.170 -0.000 0.000 0.233 42 I C 3.214 179.368 176.117 0.063 0.000 1.054 42 I CA 1.743 63.108 61.300 0.109 0.000 1.318 42 I CB -0.753 37.365 38.000 0.197 0.000 1.054 42 I HN 0.336 nan 8.210 nan 0.000 0.395 43 S N -0.669 115.046 115.700 0.024 0.000 2.423 43 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 43 S C 1.756 176.348 174.600 -0.013 0.000 1.028 43 S CA 1.719 59.930 58.200 0.018 0.000 1.000 43 S CB -0.624 62.575 63.200 -0.000 0.000 0.797 43 S HN 0.376 nan 8.310 nan 0.000 0.487 44 S N 0.264 115.931 115.700 -0.056 0.000 2.506 44 S HA 0.479 4.949 4.470 -0.000 0.000 0.245 44 S C -0.298 174.289 174.600 -0.021 0.000 1.088 44 S CA -0.709 57.456 58.200 -0.059 0.000 1.099 44 S CB -0.587 62.551 63.200 -0.103 0.000 0.805 44 S HN 0.540 nan 8.310 nan 0.000 0.461 45 L N 2.486 123.740 121.223 0.051 0.000 2.276 45 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 45 L C 0.305 177.279 176.870 0.174 0.000 1.024 45 L CA -0.396 54.532 54.840 0.146 0.000 0.826 45 L CB 1.422 43.628 42.059 0.245 0.000 1.211 45 L HN 0.277 nan 8.230 nan 0.000 0.422 46 S N 4.753 120.522 115.700 0.115 0.000 2.560 46 S HA 0.361 4.831 4.470 -0.000 0.000 0.284 46 S C -0.772 173.953 174.600 0.208 0.000 1.327 46 S CA 0.197 58.436 58.200 0.065 0.000 1.055 46 S CB 0.281 63.505 63.200 0.040 0.000 0.868 46 S HN 0.567 nan 8.310 nan 0.000 0.506 47 Y N 0.688 120.972 120.300 -0.027 0.000 3.015 47 Y HA 0.346 4.896 4.550 -0.000 0.000 0.421 47 Y C -1.752 174.103 175.900 -0.075 0.000 1.094 47 Y CA -1.238 56.841 58.100 -0.035 0.000 1.367 47 Y CB -0.093 38.355 38.460 -0.019 0.000 1.648 47 Y HN 0.616 nan 8.280 nan 0.000 0.516 48 N N 1.447 120.227 118.700 0.133 0.000 2.479 48 N HA 0.366 5.105 4.740 -0.000 0.000 0.261 48 N C 0.664 176.250 175.510 0.127 0.000 0.979 48 N CA -0.436 52.600 53.050 -0.024 0.000 0.930 48 N CB 1.410 39.885 38.487 -0.019 0.000 1.172 48 N HN 0.814 nan 8.380 nan 0.000 0.499 49 R N 3.067 123.535 120.500 -0.053 0.000 2.134 49 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 49 R C -0.062 176.329 176.300 0.151 0.000 1.143 49 R CA 1.991 58.011 56.100 -0.133 0.000 0.957 49 R CB -0.885 29.131 30.300 -0.472 0.000 0.867 49 R HN 0.553 nan 8.270 nan 0.000 0.441 50 N N 0.650 119.424 118.700 0.124 0.000 2.683 50 N HA 0.017 4.757 4.740 -0.000 0.000 0.256 50 N C 0.147 175.661 175.510 0.007 0.000 1.270 50 N CA 0.132 53.295 53.050 0.189 0.000 0.954 50 N CB 0.491 38.991 38.487 0.021 0.000 1.289 50 N HN 0.501 nan 8.380 nan 0.000 0.508 51 E N -0.983 119.316 120.200 0.166 0.000 2.768 51 E HA -0.110 4.240 4.350 -0.000 0.000 0.267 51 E C 1.547 178.240 176.600 0.155 0.000 1.138 51 E CA 0.205 56.667 56.400 0.103 0.000 1.914 51 E CB -0.191 29.535 29.700 0.043 0.000 2.770 51 E HN 0.127 nan 8.360 nan 0.000 1.037 52 V N 0.904 120.914 119.914 0.161 0.000 2.428 52 V HA -0.126 3.994 4.120 -0.000 0.000 0.255 52 V C 1.256 177.429 176.094 0.132 0.000 1.080 52 V CA 1.426 63.802 62.300 0.126 0.000 1.083 52 V CB -0.639 31.241 31.823 0.095 0.000 0.665 52 V HN 0.159 nan 8.190 nan 0.000 0.461 53 L N 1.520 122.861 121.223 0.196 0.000 2.504 53 L HA 0.769 5.109 4.340 -0.000 0.000 0.249 53 L C 0.060 177.028 176.870 0.162 0.000 1.120 53 L CA 0.215 55.141 54.840 0.142 0.000 0.997 53 L CB 0.464 42.595 42.059 0.120 0.000 1.349 53 L HN 0.445 nan 8.230 nan 0.000 0.439 54 A N 0.846 123.748 122.820 0.136 0.000 2.435 54 A HA 0.764 5.084 4.320 -0.000 0.000 0.304 54 A C -0.113 177.518 177.584 0.077 0.000 1.064 54 A CA -0.480 51.646 52.037 0.148 0.000 0.727 54 A CB 1.704 20.789 19.000 0.143 0.000 1.284 54 A HN 0.391 nan 8.150 nan 0.000 0.415 55 S N 1.247 116.988 115.700 0.068 0.000 2.128 55 S HA 0.224 4.694 4.470 -0.000 0.000 0.157 55 S C -0.405 174.218 174.600 0.037 0.000 1.650 55 S CA -0.664 57.558 58.200 0.036 0.000 1.269 55 S CB -0.312 62.897 63.200 0.015 0.000 1.227 55 S HN 0.828 nan 8.310 nan 0.000 0.405 56 N N 2.486 121.209 118.700 0.039 0.000 2.394 56 N HA 0.231 4.970 4.740 -0.000 0.000 0.277 56 N C 1.000 176.525 175.510 0.025 0.000 1.346 56 N CA 0.754 53.825 53.050 0.035 0.000 0.910 56 N CB 0.061 38.564 38.487 0.027 0.000 1.201 56 N HN 0.658 nan 8.380 nan 0.000 0.488 57 G N 3.248 112.066 108.800 0.030 0.000 2.443 57 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.286 57 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.286 57 G C -0.413 174.500 174.900 0.021 0.000 1.393 57 G CA -0.101 45.013 45.100 0.022 0.000 1.080 57 G HN 0.866 nan 8.290 nan 0.000 0.566 58 D N -1.781 118.633 120.400 0.022 0.000 2.368 58 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 58 D C -0.104 176.217 176.300 0.035 0.000 1.169 58 D CA -0.197 53.815 54.000 0.021 0.000 0.906 58 D CB 1.108 41.918 40.800 0.017 0.000 1.187 58 D HN 0.305 nan 8.370 nan 0.000 0.435 59 K N 1.511 121.926 120.400 0.025 0.000 2.606 59 K HA 0.287 4.607 4.320 -0.000 0.000 0.196 59 K C -0.559 176.054 176.600 0.021 0.000 1.048 59 K CA -0.584 55.717 56.287 0.024 0.000 1.017 59 K CB 0.185 32.692 32.500 0.012 0.000 1.413 59 K HN 0.578 nan 8.250 nan 0.000 0.568 60 I N 1.000 121.592 120.570 0.037 0.000 2.882 60 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 60 I C 0.025 176.145 176.117 0.003 0.000 1.139 60 I CA 0.458 61.779 61.300 0.036 0.000 1.379 60 I CB 0.916 38.966 38.000 0.082 0.000 1.410 60 I HN 0.593 nan 8.210 nan 0.000 0.594 61 E N 3.673 123.854 120.200 -0.032 0.000 3.640 61 E HA 0.216 4.566 4.350 -0.000 0.000 0.157 61 E C -1.620 174.872 176.600 -0.180 0.000 0.974 61 E CA -0.130 56.213 56.400 -0.095 0.000 1.465 61 E CB 0.251 29.910 29.700 -0.069 0.000 1.098 61 E HN 0.701 nan 8.360 nan 0.000 0.414 62 S N -1.091 114.473 115.700 -0.226 0.000 2.614 62 S HA 0.738 5.208 4.470 -0.000 0.000 0.280 62 S C -0.698 173.791 174.600 -0.185 0.000 1.111 62 S CA -0.732 57.274 58.200 -0.323 0.000 0.847 62 S CB 0.956 64.066 63.200 -0.150 0.000 1.079 62 S HN 0.419 nan 8.310 nan 0.000 0.452 63 F N -1.714 118.223 119.950 -0.022 0.000 4.174 63 F HA 0.803 5.330 4.527 -0.000 0.000 0.313 63 F C -2.232 173.552 175.800 -0.026 0.000 0.911 63 F CA -1.112 56.872 58.000 -0.026 0.000 0.783 63 F CB 0.077 39.054 39.000 -0.038 0.000 1.823 63 F HN 0.637 nan 8.300 nan 0.000 0.455 64 V N 1.891 122.148 119.914 0.572 0.000 2.555 64 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 64 V C -1.779 174.411 176.094 0.161 0.000 1.020 64 V CA -1.168 61.315 62.300 0.305 0.000 0.883 64 V CB 1.763 33.660 31.823 0.123 0.000 1.030 64 V HN 0.696 nan 8.190 nan 0.000 0.448 65 P HA -0.192 nan 4.420 nan 0.000 0.220 65 P C 0.208 177.466 177.300 -0.071 0.000 1.144 65 P CA 1.328 64.453 63.100 0.041 0.000 0.808 65 P CB 0.512 32.294 31.700 0.137 0.000 0.763 66 K N -1.369 118.985 120.400 -0.077 0.000 2.598 66 K HA 0.331 4.651 4.320 -0.000 0.000 0.271 66 K C -1.694 174.752 176.600 -0.257 0.000 0.947 66 K CA -0.635 55.533 56.287 -0.198 0.000 0.854 66 K CB 1.937 34.339 32.500 -0.164 0.000 1.401 66 K HN -0.176 nan 8.250 nan 0.000 0.415 67 E N 2.000 121.939 120.200 -0.436 0.000 2.381 67 E HA 0.402 4.752 4.350 -0.000 0.000 0.286 67 E C -1.448 174.878 176.600 -0.457 0.000 0.960 67 E CA -0.807 55.383 56.400 -0.350 0.000 0.793 67 E CB 1.566 31.172 29.700 -0.158 0.000 1.225 67 E HN 0.697 nan 8.360 nan 0.000 0.420 68 G N 2.451 111.063 108.800 -0.313 0.000 2.471 68 G HA2 0.649 4.609 3.960 -0.000 0.000 0.332 68 G HA3 0.649 4.609 3.960 -0.000 0.000 0.332 68 G C -1.162 173.571 174.900 -0.277 0.000 1.176 68 G CA -0.461 44.396 45.100 -0.405 0.000 0.949 68 G HN 0.388 nan 8.290 nan 0.000 0.488 69 K N 0.025 120.152 120.400 -0.455 0.000 2.570 69 K HA 0.243 4.563 4.320 -0.000 0.000 0.256 69 K C -0.825 175.756 176.600 -0.032 0.000 0.939 69 K CA -0.866 55.340 56.287 -0.135 0.000 0.833 69 K CB 1.472 33.911 32.500 -0.101 0.000 1.318 69 K HN 0.525 nan 8.250 nan 0.000 0.433 70 K N 2.062 122.538 120.400 0.127 0.000 2.312 70 K HA 0.572 4.892 4.320 -0.000 0.000 0.287 70 K C -1.014 175.642 176.600 0.093 0.000 1.062 70 K CA -0.468 55.925 56.287 0.177 0.000 0.934 70 K CB 1.484 34.097 32.500 0.187 0.000 1.027 70 K HN 0.517 nan 8.250 nan 0.000 0.478 71 A N 2.322 125.193 122.820 0.085 0.000 2.969 71 A HA 0.573 4.892 4.320 -0.000 0.000 0.303 71 A C 0.277 177.894 177.584 0.054 0.000 1.198 71 A CA -0.032 52.037 52.037 0.053 0.000 0.819 71 A CB -0.120 18.895 19.000 0.026 0.000 1.385 71 A HN 1.355 nan 8.150 nan 0.000 0.479 72 G N 1.322 110.157 108.800 0.057 0.000 2.627 72 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 72 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 72 G C -0.000 174.939 174.900 0.065 0.000 1.331 72 G CA -0.308 44.822 45.100 0.051 0.000 0.891 72 G HN 0.714 nan 8.290 nan 0.000 0.539 73 N N 1.676 120.409 118.700 0.054 0.000 2.780 73 N HA 0.077 4.817 4.740 -0.000 0.000 0.250 73 N C 0.220 175.781 175.510 0.084 0.000 1.409 73 N CA 1.183 54.268 53.050 0.059 0.000 0.965 73 N CB -0.411 38.099 38.487 0.039 0.000 1.314 73 N HN 0.498 nan 8.380 nan 0.000 0.526 74 K N -0.372 120.097 120.400 0.115 0.000 2.536 74 K HA 0.352 4.672 4.320 -0.000 0.000 0.269 74 K C -1.437 175.324 176.600 0.267 0.000 0.965 74 K CA -0.719 55.668 56.287 0.166 0.000 0.860 74 K CB 1.768 34.328 32.500 0.101 0.000 1.423 74 K HN -0.134 nan 8.250 nan 0.000 0.438 75 F N 3.099 123.144 119.950 0.158 0.000 2.445 75 F HA 0.440 4.967 4.527 -0.000 0.000 0.348 75 F C -0.948 175.005 175.800 0.254 0.000 1.125 75 F CA -1.208 56.907 58.000 0.193 0.000 0.983 75 F CB 0.649 39.767 39.000 0.197 0.000 1.198 75 F HN 0.269 nan 8.300 nan 0.000 0.436 76 I N 6.772 127.177 120.570 -0.276 0.000 2.428 76 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 76 I C -0.411 175.445 176.117 -0.435 0.000 1.019 76 I CA -0.742 60.403 61.300 -0.258 0.000 1.351 76 I CB 1.255 39.147 38.000 -0.181 0.000 1.412 76 I HN 0.223 nan 8.210 nan 0.000 0.513 77 V N 7.145 126.918 119.914 -0.234 0.000 2.409 77 V HA 0.403 4.523 4.120 -0.000 0.000 0.290 77 V C 0.123 176.090 176.094 -0.211 0.000 1.017 77 V CA -0.593 61.559 62.300 -0.245 0.000 0.841 77 V CB 2.089 33.908 31.823 -0.006 0.000 1.003 77 V HN 0.476 nan 8.190 nan 0.000 0.426 78 V N 4.176 123.930 119.914 -0.266 0.000 2.975 78 V HA 0.672 4.792 4.120 -0.000 0.000 0.318 78 V C -0.280 175.669 176.094 -0.241 0.000 1.077 78 V CA -0.727 61.441 62.300 -0.219 0.000 1.000 78 V CB 2.174 33.879 31.823 -0.196 0.000 1.066 78 V HN 0.947 nan 8.190 nan 0.000 0.452 79 E N 1.451 121.521 120.200 -0.217 0.000 2.343 79 E HA 0.540 4.890 4.350 -0.000 0.000 0.278 79 E C -1.503 174.926 176.600 -0.285 0.000 0.910 79 E CA -0.985 55.282 56.400 -0.221 0.000 0.757 79 E CB 2.356 31.954 29.700 -0.168 0.000 1.218 79 E HN 0.385 nan 8.360 nan 0.000 0.435 80 R N 2.568 122.846 120.500 -0.370 0.000 2.358 80 R HA 0.314 4.653 4.340 -0.000 0.000 0.309 80 R C -0.615 175.221 176.300 -0.772 0.000 1.026 80 R CA -0.513 55.207 56.100 -0.634 0.000 0.909 80 R CB 1.177 30.962 30.300 -0.857 0.000 1.153 80 R HN 0.521 nan 8.270 nan 0.000 0.515 81 Q N 1.397 120.877 119.800 -0.533 0.000 2.226 81 Q HA 0.313 4.653 4.340 -0.000 0.000 0.256 81 Q C -0.340 175.451 176.000 -0.348 0.000 0.962 81 Q CA -0.626 54.961 55.803 -0.360 0.000 0.887 81 Q CB 3.030 31.638 28.738 -0.217 0.000 1.282 81 Q HN 0.239 nan 8.270 nan 0.000 0.449 82 K N 2.429 122.746 120.400 -0.138 0.000 2.258 82 K HA 0.220 4.540 4.320 -0.000 0.000 0.284 82 K C -0.699 175.760 176.600 -0.234 0.000 1.051 82 K CA -0.344 55.894 56.287 -0.082 0.000 0.923 82 K CB 0.582 33.150 32.500 0.113 0.000 1.046 82 K HN 0.360 nan 8.250 nan 0.000 0.474 83 R N 1.884 122.094 120.500 -0.484 0.000 2.670 83 R HA 0.336 4.676 4.340 -0.000 0.000 0.289 83 R C -1.050 174.991 176.300 -0.433 0.000 0.965 83 R CA -0.857 54.851 56.100 -0.654 0.000 0.899 83 R CB 2.031 31.441 30.300 -1.482 0.000 1.173 83 R HN 0.550 nan 8.270 nan 0.000 0.456 84 S N 2.439 118.072 115.700 -0.111 0.000 2.539 84 S HA 0.209 4.679 4.470 -0.000 0.000 0.235 84 S C -0.567 174.128 174.600 0.158 0.000 1.326 84 S CA -0.680 57.556 58.200 0.060 0.000 1.183 84 S CB 0.687 63.904 63.200 0.029 0.000 1.073 84 S HN 0.408 nan 8.310 nan 0.000 0.480 85 L N 3.747 125.152 121.223 0.302 0.000 2.268 85 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 85 L C 0.075 177.024 176.870 0.131 0.000 1.064 85 L CA 0.542 55.519 54.840 0.228 0.000 0.824 85 L CB 0.725 42.929 42.059 0.242 0.000 1.202 85 L HN 0.495 nan 8.230 nan 0.000 0.433 86 T N 3.727 118.339 114.554 0.097 0.000 2.794 86 T HA 0.775 5.125 4.350 -0.000 0.000 0.280 86 T C -0.364 174.376 174.700 0.066 0.000 0.987 86 T CA 0.107 62.254 62.100 0.079 0.000 0.993 86 T CB 0.515 69.426 68.868 0.072 0.000 0.939 86 T HN 0.858 nan 8.240 nan 0.000 0.449 87 T N 1.063 115.654 114.554 0.063 0.000 2.916 87 T HA 0.646 4.996 4.350 -0.000 0.000 0.305 87 T C -0.948 173.773 174.700 0.035 0.000 1.119 87 T CA -0.892 61.231 62.100 0.038 0.000 1.008 87 T CB 1.653 70.525 68.868 0.006 0.000 1.129 87 T HN 0.367 nan 8.240 nan 0.000 0.480 88 S N 3.579 119.280 115.700 0.002 0.000 2.542 88 S HA 0.527 4.996 4.470 -0.000 0.000 0.245 88 S C -2.486 172.043 174.600 -0.118 0.000 1.325 88 S CA -0.859 57.288 58.200 -0.088 0.000 1.176 88 S CB 0.721 63.908 63.200 -0.021 0.000 1.045 88 S HN 0.790 nan 8.310 nan 0.000 0.481 89 P HA 0.401 nan 4.420 nan 0.000 0.282 89 P C 0.537 177.740 177.300 -0.162 0.000 1.259 89 P CA -0.618 62.403 63.100 -0.132 0.000 0.826 89 P CB 1.428 33.053 31.700 -0.124 0.000 1.064 90 V N -2.283 117.541 119.914 -0.151 0.000 3.058 90 V HA 0.148 4.268 4.120 -0.000 0.000 0.233 90 V C 0.790 176.753 176.094 -0.218 0.000 1.255 90 V CA 0.649 62.847 62.300 -0.170 0.000 1.267 90 V CB -1.265 30.487 31.823 -0.118 0.000 1.049 90 V HN 0.454 nan 8.190 nan 0.000 0.486 91 D N 1.611 121.902 120.400 -0.180 0.000 2.416 91 D HA 0.278 4.917 4.640 -0.000 0.000 0.240 91 D C -0.002 176.164 176.300 -0.224 0.000 1.250 91 D CA 0.025 53.910 54.000 -0.191 0.000 0.967 91 D CB -0.482 40.237 40.800 -0.135 0.000 1.059 91 D HN 0.496 nan 8.370 nan 0.000 0.512 92 I N 2.119 122.476 120.570 -0.355 0.000 2.472 92 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 92 I C 0.711 176.725 176.117 -0.173 0.000 1.016 92 I CA -0.652 60.440 61.300 -0.347 0.000 1.348 92 I CB 1.556 39.173 38.000 -0.638 0.000 1.417 92 I HN 0.252 nan 8.210 nan 0.000 0.521 93 S N 6.069 121.728 115.700 -0.069 0.000 2.457 93 S HA 0.520 4.990 4.470 -0.000 0.000 0.289 93 S C -0.287 174.351 174.600 0.064 0.000 1.163 93 S CA -0.645 57.554 58.200 -0.000 0.000 1.078 93 S CB 0.211 63.403 63.200 -0.013 0.000 0.987 93 S HN 0.348 nan 8.310 nan 0.000 0.482 94 I N 6.708 127.321 120.570 0.072 0.000 2.471 94 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 94 I C 1.304 177.412 176.117 -0.015 0.000 1.079 94 I CA -0.603 60.713 61.300 0.027 0.000 1.398 94 I CB 0.512 38.485 38.000 -0.045 0.000 1.403 94 I HN 0.620 nan 8.210 nan 0.000 0.530 95 I N 3.671 124.225 120.570 -0.026 0.000 2.070 95 I HA -0.177 3.993 4.170 -0.000 0.000 0.224 95 I C 0.952 177.046 176.117 -0.038 0.000 1.049 95 I CA 1.378 62.657 61.300 -0.035 0.000 1.334 95 I CB -0.663 37.314 38.000 -0.039 0.000 1.095 95 I HN 0.571 nan 8.210 nan 0.000 0.391 96 D N 1.998 122.368 120.400 -0.050 0.000 2.426 96 D HA 0.002 4.642 4.640 -0.000 0.000 0.271 96 D C 1.437 177.710 176.300 -0.045 0.000 1.376 96 D CA 0.193 54.164 54.000 -0.048 0.000 1.149 96 D CB 0.538 41.297 40.800 -0.067 0.000 1.118 96 D HN 0.142 nan 8.370 nan 0.000 0.529 97 S N 1.112 116.805 115.700 -0.013 0.000 2.426 97 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 97 S C 2.073 176.685 174.600 0.020 0.000 1.040 97 S CA 1.390 59.604 58.200 0.024 0.000 1.094 97 S CB -0.220 63.022 63.200 0.069 0.000 1.072 97 S HN 0.577 nan 8.310 nan 0.000 0.415 98 V N 1.300 121.229 119.914 0.024 0.000 3.590 98 V HA 0.060 4.180 4.120 -0.000 0.000 0.272 98 V C 0.399 176.308 176.094 -0.308 0.000 1.233 98 V CA 1.211 63.392 62.300 -0.198 0.000 1.182 98 V CB -1.666 30.153 31.823 -0.006 0.000 0.901 98 V HN 0.451 nan 8.190 nan 0.000 0.485 99 N N -0.679 117.922 118.700 -0.165 0.000 3.153 99 N HA 0.159 4.899 4.740 -0.000 0.000 0.177 99 N C 0.080 175.507 175.510 -0.137 0.000 1.389 99 N CA -0.253 52.713 53.050 -0.140 0.000 1.117 99 N CB -0.588 37.844 38.487 -0.091 0.000 1.201 99 N HN 0.184 nan 8.380 nan 0.000 0.503 100 D N 1.658 121.983 120.400 -0.126 0.000 2.908 100 D HA -0.091 4.549 4.640 -0.000 0.000 0.215 100 D C -0.264 175.914 176.300 -0.203 0.000 1.095 100 D CA 0.791 54.696 54.000 -0.158 0.000 0.812 100 D CB 0.430 41.153 40.800 -0.128 0.000 1.180 100 D HN 0.313 nan 8.370 nan 0.000 0.512 101 R N 1.615 121.930 120.500 -0.307 0.000 2.388 101 R HA 0.473 4.813 4.340 -0.000 0.000 0.314 101 R C -0.823 175.340 176.300 -0.228 0.000 0.959 101 R CA -0.766 55.097 56.100 -0.395 0.000 0.851 101 R CB 0.894 30.453 30.300 -1.234 0.000 1.168 101 R HN 0.189 nan 8.270 nan 0.000 0.472 102 T N 3.440 117.925 114.554 -0.115 0.000 2.893 102 T HA 0.760 5.110 4.350 -0.000 0.000 0.291 102 T C -1.601 173.135 174.700 0.060 0.000 1.028 102 T CA -0.455 61.534 62.100 -0.185 0.000 0.995 102 T CB 0.925 69.482 68.868 -0.519 0.000 1.051 102 T HN 0.565 nan 8.240 nan 0.000 0.470 103 Y N 0.777 121.038 120.300 -0.064 0.000 2.689 103 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 103 Y C -3.045 172.881 175.900 0.043 0.000 1.208 103 Y CA -2.702 55.436 58.100 0.063 0.000 1.055 103 Y CB 0.386 38.944 38.460 0.163 0.000 1.304 103 Y HN 0.305 nan 8.280 nan 0.000 0.455 104 P HA 0.221 nan 4.420 nan 0.000 0.264 104 P C 0.600 177.972 177.300 0.120 0.000 1.236 104 P CA 1.907 65.076 63.100 0.114 0.000 0.811 104 P CB 0.568 32.366 31.700 0.164 0.000 0.840 105 G N 2.948 111.699 108.800 -0.082 0.000 3.033 105 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.196 105 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.196 105 G C 0.306 175.045 174.900 -0.267 0.000 1.078 105 G CA -0.001 45.062 45.100 -0.061 0.000 0.805 105 G HN 0.751 nan 8.290 nan 0.000 0.472 106 A N 0.605 122.950 122.820 -0.791 0.000 2.587 106 A HA 0.493 4.813 4.320 -0.000 0.000 0.233 106 A C -0.016 177.377 177.584 -0.318 0.000 1.049 106 A CA 0.811 52.428 52.037 -0.699 0.000 0.754 106 A CB -0.014 18.381 19.000 -1.009 0.000 0.977 106 A HN 1.089 nan 8.150 nan 0.000 0.509 107 L N 2.720 123.837 121.223 -0.178 0.000 2.318 107 L HA 0.380 4.720 4.340 -0.000 0.000 0.277 107 L C 0.027 176.858 176.870 -0.064 0.000 1.008 107 L CA 0.264 55.051 54.840 -0.088 0.000 0.846 107 L CB 1.233 43.286 42.059 -0.009 0.000 1.220 107 L HN 0.758 nan 8.230 nan 0.000 0.423 108 Q N 3.596 123.353 119.800 -0.071 0.000 2.316 108 Q HA 0.672 5.012 4.340 -0.000 0.000 0.264 108 Q C -0.840 175.143 176.000 -0.029 0.000 0.987 108 Q CA -0.851 54.919 55.803 -0.054 0.000 0.852 108 Q CB 2.440 31.137 28.738 -0.068 0.000 1.287 108 Q HN 0.460 nan 8.270 nan 0.000 0.448 109 L N 1.331 122.541 121.223 -0.022 0.000 2.461 109 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 109 L C 0.349 177.206 176.870 -0.023 0.000 1.197 109 L CA -0.469 54.360 54.840 -0.019 0.000 0.836 109 L CB 0.270 42.317 42.059 -0.020 0.000 1.105 109 L HN 0.695 nan 8.230 nan 0.000 0.477 110 A N 2.429 125.233 122.820 -0.027 0.000 2.666 110 A HA 0.447 4.767 4.320 -0.000 0.000 0.312 110 A C -0.566 177.013 177.584 -0.009 0.000 1.471 110 A CA -0.497 51.532 52.037 -0.014 0.000 1.134 110 A CB -0.698 18.313 19.000 0.017 0.000 1.129 110 A HN 0.785 nan 8.150 nan 0.000 0.539 111 D N 0.354 120.752 120.400 -0.003 0.000 2.732 111 D HA 0.273 4.913 4.640 -0.000 0.000 0.292 111 D C 0.982 177.285 176.300 0.005 0.000 1.135 111 D CA -0.466 53.535 54.000 0.001 0.000 1.071 111 D CB 0.466 41.262 40.800 -0.006 0.000 1.457 111 D HN 0.223 nan 8.370 nan 0.000 0.547 112 K N -0.202 120.201 120.400 0.005 0.000 2.026 112 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 112 K C 1.885 178.483 176.600 -0.003 0.000 1.048 112 K CA 1.356 57.645 56.287 0.004 0.000 0.929 112 K CB -0.723 31.779 32.500 0.003 0.000 0.713 112 K HN 0.330 nan 8.250 nan 0.000 0.439 113 A N 2.300 125.116 122.820 -0.007 0.000 1.929 113 A HA -0.243 4.076 4.320 -0.000 0.000 0.221 113 A C 2.258 179.837 177.584 -0.008 0.000 1.211 113 A CA 2.097 54.127 52.037 -0.012 0.000 0.657 113 A CB -0.966 18.025 19.000 -0.016 0.000 0.827 113 A HN 0.482 nan 8.150 nan 0.000 0.462 114 L N 0.413 121.635 121.223 -0.003 0.000 1.990 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 114 L C 2.371 179.251 176.870 0.016 0.000 1.072 114 L CA 2.696 57.543 54.840 0.011 0.000 0.755 114 L CB -0.921 41.145 42.059 0.012 0.000 0.889 114 L HN 0.233 nan 8.230 nan 0.000 0.432 115 V N -0.540 119.376 119.914 0.002 0.000 2.392 115 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 115 V C 2.051 178.139 176.094 -0.009 0.000 1.059 115 V CA 1.986 64.281 62.300 -0.008 0.000 1.051 115 V CB -1.142 30.677 31.823 -0.006 0.000 0.658 115 V HN 0.520 nan 8.190 nan 0.000 0.455 116 E N 0.415 120.609 120.200 -0.009 0.000 2.365 116 E HA 0.071 4.421 4.350 -0.000 0.000 0.188 116 E C 0.321 176.913 176.600 -0.013 0.000 1.102 116 E CA 0.183 56.573 56.400 -0.016 0.000 0.927 116 E CB -0.568 29.121 29.700 -0.019 0.000 1.073 116 E HN 0.790 nan 8.360 nan 0.000 0.467 117 N N 0.755 119.455 118.700 0.001 0.000 2.714 117 N HA -0.274 4.465 4.740 -0.000 0.000 0.250 117 N C -0.490 175.009 175.510 -0.018 0.000 1.117 117 N CA 1.249 54.305 53.050 0.010 0.000 0.719 117 N CB -1.337 37.151 38.487 0.003 0.000 1.081 117 N HN 0.367 nan 8.380 nan 0.000 0.557 118 R N -1.889 118.597 120.500 -0.022 0.000 2.674 118 R HA 0.329 4.669 4.340 -0.000 0.000 0.270 118 R C -3.074 173.205 176.300 -0.034 0.000 1.492 118 R CA -1.398 54.680 56.100 -0.037 0.000 1.624 118 R CB 0.878 31.158 30.300 -0.034 0.000 1.307 118 R HN 0.023 nan 8.270 nan 0.000 0.683 119 P HA 0.062 nan 4.420 nan 0.000 0.275 119 P C -0.353 176.918 177.300 -0.048 0.000 1.227 119 P CA 0.179 63.258 63.100 -0.035 0.000 0.781 119 P CB 1.321 33.001 31.700 -0.033 0.000 0.906 120 T N 3.307 117.838 114.554 -0.038 0.000 2.802 120 T HA 0.270 4.619 4.350 -0.000 0.000 0.305 120 T C 0.562 175.235 174.700 -0.045 0.000 1.053 120 T CA 0.042 62.120 62.100 -0.037 0.000 1.058 120 T CB 0.277 69.127 68.868 -0.028 0.000 0.988 120 T HN 0.307 nan 8.240 nan 0.000 0.539 121 I N 1.238 121.784 120.570 -0.040 0.000 2.689 121 I HA 0.428 4.598 4.170 -0.000 0.000 0.299 121 I C -0.668 175.439 176.117 -0.017 0.000 1.059 121 I CA -0.953 60.322 61.300 -0.041 0.000 1.055 121 I CB 2.085 40.057 38.000 -0.047 0.000 1.243 121 I HN 0.481 nan 8.210 nan 0.000 0.425 122 L N 6.011 127.231 121.223 -0.006 0.000 2.296 122 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 122 L C -0.728 176.170 176.870 0.047 0.000 1.023 122 L CA -0.597 54.259 54.840 0.028 0.000 0.812 122 L CB 1.478 43.576 42.059 0.065 0.000 1.223 122 L HN 0.379 nan 8.230 nan 0.000 0.421 123 M N 5.508 125.139 119.600 0.051 0.000 2.085 123 M HA 0.474 4.954 4.480 -0.000 0.000 0.309 123 M C -0.524 175.822 176.300 0.076 0.000 0.947 123 M CA -0.603 54.736 55.300 0.065 0.000 0.918 123 M CB 1.392 34.021 32.600 0.049 0.000 1.504 123 M HN 0.348 nan 8.290 nan 0.000 0.420 124 V N 0.554 120.534 119.914 0.111 0.000 3.182 124 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 124 V C -0.360 175.811 176.094 0.128 0.000 1.240 124 V CA -1.336 61.042 62.300 0.131 0.000 1.063 124 V CB 2.197 34.158 31.823 0.230 0.000 1.076 124 V HN 0.764 nan 8.190 nan 0.000 0.446 125 K N 1.563 122.037 120.400 0.123 0.000 2.412 125 K HA 0.297 4.617 4.320 -0.000 0.000 0.281 125 K C -0.571 176.096 176.600 0.111 0.000 1.027 125 K CA -0.348 55.999 56.287 0.101 0.000 0.989 125 K CB 0.415 32.967 32.500 0.086 0.000 0.935 125 K HN 0.644 nan 8.250 nan 0.000 0.475 126 R N 3.793 124.337 120.500 0.073 0.000 2.393 126 R HA 0.262 4.602 4.340 -0.000 0.000 0.310 126 R C -0.569 175.751 176.300 0.033 0.000 0.968 126 R CA -0.637 55.488 56.100 0.042 0.000 0.867 126 R CB 1.478 31.800 30.300 0.037 0.000 1.124 126 R HN 0.589 nan 8.270 nan 0.000 0.450 127 K N 3.379 123.789 120.400 0.017 0.000 2.172 127 K HA 0.330 4.650 4.320 -0.000 0.000 0.276 127 K C -2.213 174.392 176.600 0.008 0.000 1.013 127 K CA -1.742 54.557 56.287 0.020 0.000 0.913 127 K CB 0.688 33.202 32.500 0.024 0.000 1.055 127 K HN 0.183 nan 8.250 nan 0.000 0.461 128 P HA -0.116 nan 4.420 nan 0.000 0.271 128 P C -0.590 176.718 177.300 0.012 0.000 1.197 128 P CA 0.621 63.731 63.100 0.016 0.000 0.777 128 P CB 0.448 32.158 31.700 0.017 0.000 0.827 129 I N 0.748 121.330 120.570 0.019 0.000 3.352 129 I HA 0.368 4.537 4.170 -0.000 0.000 0.316 129 I C -1.268 174.866 176.117 0.028 0.000 1.214 129 I CA -1.096 60.216 61.300 0.020 0.000 0.934 129 I CB 2.381 40.395 38.000 0.023 0.000 1.310 129 I HN 0.269 nan 8.210 nan 0.000 0.475 130 N N 2.559 121.278 118.700 0.032 0.000 2.314 130 N HA 0.576 5.316 4.740 -0.000 0.000 0.294 130 N C -1.430 174.108 175.510 0.047 0.000 1.029 130 N CA -0.547 52.525 53.050 0.036 0.000 0.845 130 N CB 2.256 40.763 38.487 0.033 0.000 1.321 130 N HN 0.213 nan 8.380 nan 0.000 0.481 131 I N 1.772 122.373 120.570 0.051 0.000 2.676 131 I HA 0.422 4.592 4.170 -0.000 0.000 0.309 131 I C -0.709 175.445 176.117 0.062 0.000 0.990 131 I CA -0.664 60.673 61.300 0.062 0.000 1.168 131 I CB 1.395 39.432 38.000 0.062 0.000 1.343 131 I HN 0.554 nan 8.210 nan 0.000 0.482 132 N N 3.949 122.694 118.700 0.074 0.000 2.493 132 N HA 0.493 5.233 4.740 -0.000 0.000 0.279 132 N C -1.181 174.386 175.510 0.095 0.000 1.082 132 N CA -0.537 52.558 53.050 0.076 0.000 0.963 132 N CB 1.763 40.291 38.487 0.068 0.000 1.627 132 N HN 0.495 nan 8.380 nan 0.000 0.499 133 I N 0.885 121.514 120.570 0.100 0.000 2.566 133 I HA 0.301 4.471 4.170 -0.000 0.000 0.303 133 I C 0.104 176.289 176.117 0.115 0.000 0.983 133 I CA -0.562 60.816 61.300 0.130 0.000 1.235 133 I CB 1.225 39.287 38.000 0.102 0.000 1.386 133 I HN 0.717 nan 8.210 nan 0.000 0.494 134 D N 5.999 126.478 120.400 0.133 0.000 2.328 134 D HA 0.050 4.689 4.640 -0.000 0.000 0.221 134 D C 0.488 176.835 176.300 0.079 0.000 1.072 134 D CA -0.095 53.965 54.000 0.099 0.000 0.850 134 D CB -0.153 40.701 40.800 0.090 0.000 0.922 134 D HN 0.297 nan 8.370 nan 0.000 0.516 135 L N 1.731 122.982 121.223 0.046 0.000 2.559 135 L HA 0.078 4.418 4.340 -0.000 0.000 0.282 135 L C -1.633 175.255 176.870 0.030 0.000 1.232 135 L CA -0.946 53.852 54.840 -0.072 0.000 0.885 135 L CB 0.237 42.097 42.059 -0.332 0.000 1.131 135 L HN 0.001 nan 8.230 nan 0.000 0.498 136 P HA 0.044 nan 4.420 nan 0.000 0.271 136 P C 0.383 177.809 177.300 0.210 0.000 1.218 136 P CA 0.259 63.425 63.100 0.110 0.000 0.780 136 P CB 0.882 32.623 31.700 0.069 0.000 0.901 137 G N 1.381 110.261 108.800 0.133 0.000 2.198 137 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 137 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 137 G C 0.098 175.117 174.900 0.198 0.000 1.042 137 G CA 0.211 45.386 45.100 0.123 0.000 0.791 137 G HN 0.572 nan 8.290 nan 0.000 0.502 138 L N -0.773 120.567 121.223 0.194 0.000 3.360 138 L HA 0.440 4.780 4.340 -0.000 0.000 0.303 138 L C 1.164 178.112 176.870 0.130 0.000 1.218 138 L CA -0.088 54.867 54.840 0.192 0.000 1.059 138 L CB 0.208 42.426 42.059 0.266 0.000 1.468 138 L HN 0.199 nan 8.230 nan 0.000 0.614 139 K N 0.872 121.337 120.400 0.109 0.000 2.321 139 K HA 0.263 4.583 4.320 -0.000 0.000 0.266 139 K C 1.077 177.719 176.600 0.070 0.000 1.215 139 K CA 1.021 57.357 56.287 0.082 0.000 1.225 139 K CB -0.577 31.965 32.500 0.070 0.000 0.827 139 K HN 0.470 nan 8.250 nan 0.000 0.478 140 G N 2.875 111.714 108.800 0.065 0.000 2.545 140 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.195 140 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.195 140 G C 0.321 175.252 174.900 0.052 0.000 1.009 140 G CA 0.055 45.186 45.100 0.053 0.000 0.703 140 G HN 0.663 nan 8.290 nan 0.000 0.479 141 E N 0.599 120.838 120.200 0.064 0.000 2.714 141 E HA 0.196 4.546 4.350 -0.000 0.000 0.219 141 E C 0.594 177.239 176.600 0.075 0.000 0.979 141 E CA 0.146 56.582 56.400 0.060 0.000 1.092 141 E CB -0.139 29.593 29.700 0.053 0.000 1.049 141 E HN 0.369 nan 8.360 nan 0.000 0.487 142 N N 1.027 119.779 118.700 0.086 0.000 2.484 142 N HA 0.061 4.800 4.740 -0.000 0.000 0.245 142 N C -0.921 174.633 175.510 0.074 0.000 1.184 142 N CA -0.281 52.827 53.050 0.095 0.000 0.884 142 N CB 0.553 39.104 38.487 0.107 0.000 1.182 142 N HN -0.098 nan 8.380 nan 0.000 0.493 143 S N 0.014 115.750 115.700 0.061 0.000 2.614 143 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 143 S C -1.070 173.554 174.600 0.041 0.000 1.161 143 S CA -0.786 57.445 58.200 0.051 0.000 0.969 143 S CB 1.276 64.505 63.200 0.048 0.000 1.059 143 S HN 0.253 nan 8.310 nan 0.000 0.482 144 I N 2.057 122.649 120.570 0.038 0.000 3.170 144 I HA 0.633 4.803 4.170 -0.000 0.000 0.312 144 I C -0.649 175.484 176.117 0.027 0.000 1.085 144 I CA -0.909 60.408 61.300 0.028 0.000 0.999 144 I CB 1.828 39.841 38.000 0.023 0.000 1.233 144 I HN 0.578 nan 8.210 nan 0.000 0.467 145 K N 2.141 122.553 120.400 0.021 0.000 2.208 145 K HA 0.736 5.056 4.320 -0.000 0.000 0.247 145 K C -1.803 174.806 176.600 0.016 0.000 0.953 145 K CA -0.670 55.629 56.287 0.020 0.000 0.837 145 K CB 1.730 34.241 32.500 0.018 0.000 1.131 145 K HN 0.374 nan 8.250 nan 0.000 0.431 146 V N 4.300 124.225 119.914 0.019 0.000 2.284 146 V HA 0.067 4.187 4.120 -0.000 0.000 0.274 146 V C -0.395 175.708 176.094 0.015 0.000 1.023 146 V CA -0.527 61.781 62.300 0.014 0.000 0.808 146 V CB 0.920 32.757 31.823 0.023 0.000 1.035 146 V HN 0.876 nan 8.190 nan 0.000 0.445 147 D N 1.871 122.277 120.400 0.010 0.000 2.228 147 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 147 D C 0.750 177.058 176.300 0.014 0.000 0.988 147 D CA 1.460 55.466 54.000 0.011 0.000 0.864 147 D CB 0.144 40.949 40.800 0.008 0.000 0.928 147 D HN 0.587 nan 8.370 nan 0.000 0.469 148 D N -1.118 119.289 120.400 0.012 0.000 2.429 148 D HA 0.201 4.840 4.640 -0.000 0.000 0.255 148 D C -2.793 173.520 176.300 0.022 0.000 1.257 148 D CA -2.405 51.606 54.000 0.018 0.000 0.890 148 D CB 0.770 41.577 40.800 0.012 0.000 1.267 148 D HN -0.225 nan 8.370 nan 0.000 0.521 149 P HA 0.054 nan 4.420 nan 0.000 0.251 149 P C -0.915 176.448 177.300 0.104 0.000 1.154 149 P CA 0.683 63.837 63.100 0.089 0.000 0.805 149 P CB 0.427 32.192 31.700 0.109 0.000 0.759 150 T N 2.096 116.637 114.554 -0.022 0.000 2.886 150 T HA 0.069 4.419 4.350 -0.000 0.000 0.330 150 T C -0.065 174.342 174.700 -0.488 0.000 1.488 150 T CA -0.339 61.690 62.100 -0.119 0.000 1.054 150 T CB 0.661 69.507 68.868 -0.038 0.000 1.348 150 T HN 0.157 nan 8.240 nan 0.000 0.489 151 Y N 2.797 122.632 120.300 -0.776 0.000 1.930 151 Y HA -0.201 4.349 4.550 -0.000 0.000 0.241 151 Y C 2.355 178.021 175.900 -0.391 0.000 1.104 151 Y CA 2.876 60.524 58.100 -0.754 0.000 1.060 151 Y CB -1.128 37.149 38.460 -0.305 0.000 0.932 151 Y HN 0.841 nan 8.280 nan 0.000 0.496 152 G N 0.054 108.614 108.800 -0.399 0.000 2.649 152 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.220 152 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.220 152 G C 1.719 176.436 174.900 -0.304 0.000 1.189 152 G CA 1.770 46.632 45.100 -0.397 0.000 0.777 152 G HN 0.451 nan 8.290 nan 0.000 0.602 153 K N -0.003 120.270 120.400 -0.212 0.000 1.981 153 K HA -0.164 4.156 4.320 -0.000 0.000 0.228 153 K C 2.678 179.175 176.600 -0.173 0.000 1.050 153 K CA 1.967 58.163 56.287 -0.152 0.000 1.001 153 K CB -1.122 31.313 32.500 -0.108 0.000 0.738 153 K HN 0.157 nan 8.250 nan 0.000 0.447 154 V N 0.591 120.377 119.914 -0.214 0.000 2.233 154 V HA -0.381 3.739 4.120 -0.000 0.000 0.252 154 V C 2.273 178.277 176.094 -0.150 0.000 1.063 154 V CA 2.439 64.646 62.300 -0.155 0.000 1.032 154 V CB -0.989 30.714 31.823 -0.200 0.000 0.645 154 V HN 0.430 nan 8.190 nan 0.000 0.446 155 S N 0.578 116.122 115.700 -0.260 0.000 2.377 155 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 155 S C 2.136 176.639 174.600 -0.162 0.000 1.042 155 S CA 1.742 59.797 58.200 -0.241 0.000 1.086 155 S CB -1.291 61.617 63.200 -0.487 0.000 0.995 155 S HN 0.741 nan 8.310 nan 0.000 0.428 156 G N 1.791 110.484 108.800 -0.177 0.000 2.574 156 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 156 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 156 G C 1.602 176.458 174.900 -0.074 0.000 1.173 156 G CA 1.604 46.636 45.100 -0.113 0.000 0.772 156 G HN 0.654 nan 8.290 nan 0.000 0.585 157 A N 1.061 123.839 122.820 -0.069 0.000 1.869 157 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 157 A C 2.446 180.012 177.584 -0.029 0.000 1.203 157 A CA 1.915 53.930 52.037 -0.038 0.000 0.638 157 A CB -0.598 18.386 19.000 -0.026 0.000 0.831 157 A HN 0.442 nan 8.150 nan 0.000 0.450 158 I N -0.094 120.453 120.570 -0.037 0.000 2.145 158 I HA -0.340 3.830 4.170 -0.000 0.000 0.244 158 I C 2.089 178.185 176.117 -0.035 0.000 1.075 158 I CA 1.948 63.228 61.300 -0.034 0.000 1.332 158 I CB -1.010 36.951 38.000 -0.066 0.000 1.033 158 I HN 0.313 nan 8.210 nan 0.000 0.410 159 D N 0.752 121.127 120.400 -0.041 0.000 2.126 159 D HA -0.272 4.367 4.640 -0.000 0.000 0.190 159 D C 2.008 178.294 176.300 -0.024 0.000 1.001 159 D CA 1.698 55.679 54.000 -0.031 0.000 0.841 159 D CB -0.421 40.358 40.800 -0.036 0.000 0.949 159 D HN 0.475 nan 8.370 nan 0.000 0.446 160 E N 0.164 120.352 120.200 -0.021 0.000 2.085 160 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 160 E C 2.244 178.847 176.600 0.005 0.000 0.994 160 E CA 0.556 56.951 56.400 -0.009 0.000 0.801 160 E CB -0.175 29.519 29.700 -0.010 0.000 0.743 160 E HN 0.224 nan 8.360 nan 0.000 0.453 161 L N 0.319 121.544 121.223 0.005 0.000 1.955 161 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 161 L C 2.567 179.456 176.870 0.032 0.000 1.072 161 L CA 1.413 56.267 54.840 0.023 0.000 0.755 161 L CB -0.591 41.478 42.059 0.016 0.000 0.888 161 L HN 0.158 nan 8.230 nan 0.000 0.432 162 V N 0.114 120.013 119.914 -0.024 0.000 2.220 162 V HA -0.426 3.694 4.120 -0.000 0.000 0.250 162 V C 2.704 178.827 176.094 0.049 0.000 1.053 162 V CA 2.401 64.665 62.300 -0.061 0.000 1.019 162 V CB -1.174 30.574 31.823 -0.125 0.000 0.646 162 V HN 0.748 nan 8.190 nan 0.000 0.455 163 S N 0.467 116.180 115.700 0.022 0.000 2.393 163 S HA -0.457 4.013 4.470 -0.000 0.000 0.235 163 S C 2.067 176.716 174.600 0.082 0.000 1.061 163 S CA 2.752 60.975 58.200 0.038 0.000 1.129 163 S CB -0.810 62.394 63.200 0.007 0.000 1.011 163 S HN 0.618 nan 8.310 nan 0.000 0.436 164 K N -0.429 120.014 120.400 0.071 0.000 2.144 164 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 164 K C 1.931 178.600 176.600 0.115 0.000 1.047 164 K CA 1.967 58.295 56.287 0.069 0.000 0.927 164 K CB -0.536 32.002 32.500 0.064 0.000 0.716 164 K HN 0.714 nan 8.250 nan 0.000 0.454 165 W N 2.010 123.319 121.300 0.015 0.000 2.354 165 W HA -0.180 4.480 4.660 -0.000 0.000 0.315 165 W C 1.805 178.403 176.519 0.132 0.000 1.206 165 W CA 1.747 59.144 57.345 0.087 0.000 1.290 165 W CB -0.387 29.072 29.460 -0.002 0.000 1.152 165 W HN 0.149 nan 8.180 nan 0.000 0.489 166 N N 0.585 119.528 118.700 0.406 0.000 2.096 166 N HA -0.258 4.482 4.740 -0.000 0.000 0.195 166 N C 1.273 176.797 175.510 0.023 0.000 1.017 166 N CA 2.372 55.569 53.050 0.245 0.000 0.870 166 N CB -0.694 37.864 38.487 0.118 0.000 1.024 166 N HN 0.281 nan 8.380 nan 0.000 0.434 167 E N 0.824 121.015 120.200 -0.016 0.000 2.077 167 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 167 E C 1.819 178.290 176.600 -0.215 0.000 0.989 167 E CA 0.944 57.293 56.400 -0.086 0.000 0.800 167 E CB -0.136 29.529 29.700 -0.058 0.000 0.746 167 E HN 0.332 nan 8.360 nan 0.000 0.452 168 K N -0.677 119.534 120.400 -0.316 0.000 2.366 168 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 168 K C -0.403 175.454 176.600 -1.239 0.000 1.044 168 K CA 0.599 56.501 56.287 -0.641 0.000 0.973 168 K CB 0.259 32.430 32.500 -0.548 0.000 0.767 168 K HN 0.142 nan 8.250 nan 0.000 0.475 169 Y N -0.431 119.516 120.300 -0.588 0.000 2.592 169 Y HA 0.221 4.771 4.550 -0.000 0.000 0.354 169 Y C 0.497 176.250 175.900 -0.244 0.000 1.063 169 Y CA -0.646 57.112 58.100 -0.570 0.000 1.205 169 Y CB 1.496 39.204 38.460 -1.253 0.000 1.106 169 Y HN -0.093 nan 8.280 nan 0.000 0.649 170 S N -0.409 115.230 115.700 -0.101 0.000 2.425 170 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 170 S C 1.880 176.509 174.600 0.048 0.000 1.024 170 S CA 1.114 59.322 58.200 0.013 0.000 0.951 170 S CB 0.125 63.302 63.200 -0.040 0.000 0.796 170 S HN 0.523 nan 8.310 nan 0.000 0.498 171 S N 2.058 117.751 115.700 -0.011 0.000 2.650 171 S HA 0.065 4.535 4.470 -0.000 0.000 0.219 171 S C 0.459 175.051 174.600 -0.013 0.000 0.960 171 S CA 0.029 58.202 58.200 -0.045 0.000 0.925 171 S CB -0.412 62.760 63.200 -0.047 0.000 0.775 171 S HN 0.641 nan 8.310 nan 0.000 0.525 172 T N -1.802 112.818 114.554 0.110 0.000 2.824 172 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 172 T C -0.111 174.805 174.700 0.359 0.000 0.993 172 T CA -0.725 61.484 62.100 0.183 0.000 0.967 172 T CB 1.432 70.463 68.868 0.271 0.000 0.960 172 T HN 0.330 nan 8.240 nan 0.000 0.441 173 H N 1.015 120.091 119.070 0.010 0.000 3.622 173 H HA 0.237 4.793 4.556 -0.000 0.000 0.259 173 H C 0.085 175.315 175.328 -0.163 0.000 1.145 173 H CA -0.324 55.692 56.048 -0.052 0.000 1.178 173 H CB 1.257 30.989 29.762 -0.051 0.000 1.542 173 H HN 0.815 nan 8.280 nan 0.000 0.586 174 T N 0.051 114.587 114.554 -0.031 0.000 3.031 174 T HA 0.520 4.870 4.350 -0.000 0.000 0.305 174 T C -0.782 173.833 174.700 -0.141 0.000 0.985 174 T CA -0.665 61.336 62.100 -0.164 0.000 1.008 174 T CB 1.789 70.608 68.868 -0.082 0.000 1.005 174 T HN 0.018 nan 8.240 nan 0.000 0.444 175 L N 3.286 124.343 121.223 -0.277 0.000 2.333 175 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 175 L C -2.403 174.547 176.870 0.133 0.000 1.010 175 L CA -2.966 51.829 54.840 -0.076 0.000 0.818 175 L CB 2.679 44.663 42.059 -0.124 0.000 1.306 175 L HN 0.397 nan 8.230 nan 0.000 0.430 176 P HA 0.112 nan 4.420 nan 0.000 0.269 176 P C -1.250 176.233 177.300 0.307 0.000 1.215 176 P CA -0.147 63.073 63.100 0.201 0.000 0.780 176 P CB 0.727 32.502 31.700 0.125 0.000 0.898 177 A N 2.936 125.919 122.820 0.272 0.000 2.325 177 A HA 0.507 4.827 4.320 -0.000 0.000 0.333 177 A C -0.204 177.438 177.584 0.096 0.000 1.155 177 A CA -0.788 51.391 52.037 0.238 0.000 0.814 177 A CB 0.717 19.935 19.000 0.365 0.000 1.206 177 A HN 0.442 nan 8.150 nan 0.000 0.482 178 R N 1.395 121.905 120.500 0.017 0.000 2.288 178 R HA 0.369 4.709 4.340 -0.000 0.000 0.330 178 R C -0.629 175.654 176.300 -0.029 0.000 1.069 178 R CA 0.141 56.238 56.100 -0.006 0.000 0.941 178 R CB 0.501 30.782 30.300 -0.032 0.000 0.998 178 R HN 0.628 nan 8.270 nan 0.000 0.452 179 T N 3.564 118.124 114.554 0.010 0.000 2.829 179 T HA 0.219 4.569 4.350 -0.000 0.000 0.282 179 T C -0.226 174.480 174.700 0.009 0.000 0.990 179 T CA -0.635 61.478 62.100 0.022 0.000 1.028 179 T CB 1.338 70.265 68.868 0.098 0.000 0.951 179 T HN 0.442 nan 8.240 nan 0.000 0.460 180 Q N 2.100 121.888 119.800 -0.020 0.000 2.327 180 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 180 Q C -1.532 174.428 176.000 -0.066 0.000 1.022 180 Q CA -0.755 55.025 55.803 -0.039 0.000 0.773 180 Q CB 2.024 30.716 28.738 -0.076 0.000 1.251 180 Q HN 0.665 nan 8.270 nan 0.000 0.457 181 Y N 1.349 121.532 120.300 -0.196 0.000 2.308 181 Y HA 0.414 4.964 4.550 -0.000 0.000 0.329 181 Y C -0.478 175.279 175.900 -0.239 0.000 1.111 181 Y CA 0.113 58.030 58.100 -0.304 0.000 1.179 181 Y CB 1.233 39.523 38.460 -0.284 0.000 1.201 181 Y HN 0.519 nan 8.280 nan 0.000 0.483 182 S N 4.519 119.695 115.700 -0.875 0.000 2.599 182 S HA 0.576 5.046 4.470 -0.000 0.000 0.287 182 S C -1.556 172.453 174.600 -0.984 0.000 1.105 182 S CA -0.927 56.889 58.200 -0.641 0.000 0.899 182 S CB 2.098 65.059 63.200 -0.398 0.000 1.100 182 S HN 0.711 nan 8.310 nan 0.000 0.482 183 E N 0.566 120.433 120.200 -0.555 0.000 2.400 183 E HA 0.523 4.873 4.350 -0.000 0.000 0.285 183 E C -1.759 174.719 176.600 -0.203 0.000 1.005 183 E CA -0.402 55.752 56.400 -0.408 0.000 0.816 183 E CB 1.542 31.045 29.700 -0.329 0.000 1.220 183 E HN 0.633 nan 8.360 nan 0.000 0.426 184 S N 3.641 119.244 115.700 -0.162 0.000 2.633 184 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 184 S C -1.149 173.347 174.600 -0.173 0.000 1.112 184 S CA -0.839 57.271 58.200 -0.150 0.000 0.828 184 S CB 1.042 64.140 63.200 -0.170 0.000 1.086 184 S HN 0.449 nan 8.310 nan 0.000 0.461 185 M N 1.974 121.430 119.600 -0.240 0.000 2.159 185 M HA 0.505 4.985 4.480 -0.000 0.000 0.293 185 M C -0.263 175.744 176.300 -0.487 0.000 1.186 185 M CA -0.590 54.515 55.300 -0.325 0.000 1.073 185 M CB 0.610 32.971 32.600 -0.399 0.000 1.419 185 M HN 0.560 nan 8.290 nan 0.000 0.490 186 V N 1.114 120.758 119.914 -0.450 0.000 2.409 186 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 186 V C -0.286 175.673 176.094 -0.225 0.000 1.020 186 V CA -0.337 61.758 62.300 -0.341 0.000 0.848 186 V CB 0.920 32.602 31.823 -0.235 0.000 0.990 186 V HN 0.782 nan 8.190 nan 0.000 0.430 187 Y N 1.988 122.294 120.300 0.012 0.000 2.589 187 Y HA 0.405 4.955 4.550 -0.000 0.000 0.271 187 Y C 1.263 177.253 175.900 0.150 0.000 1.107 187 Y CA 0.096 58.241 58.100 0.075 0.000 1.273 187 Y CB 1.429 39.956 38.460 0.113 0.000 1.266 187 Y HN 0.616 nan 8.280 nan 0.000 0.504 188 S N -0.806 115.063 115.700 0.282 0.000 2.567 188 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 188 S C -0.190 174.514 174.600 0.173 0.000 1.152 188 S CA -0.817 57.531 58.200 0.248 0.000 0.835 188 S CB 1.411 64.687 63.200 0.128 0.000 1.115 188 S HN 0.171 nan 8.310 nan 0.000 0.459 189 K N 1.169 121.388 120.400 -0.301 0.000 2.032 189 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 189 K C 1.987 178.506 176.600 -0.135 0.000 1.048 189 K CA 1.616 57.652 56.287 -0.419 0.000 0.927 189 K CB -0.524 31.475 32.500 -0.836 0.000 0.712 189 K HN 0.466 nan 8.250 nan 0.000 0.441 190 S N 0.663 116.283 115.700 -0.134 0.000 2.465 190 S HA -0.177 4.293 4.470 -0.000 0.000 0.241 190 S C 1.986 176.551 174.600 -0.059 0.000 1.000 190 S CA 1.160 59.318 58.200 -0.069 0.000 0.964 190 S CB -0.014 63.164 63.200 -0.036 0.000 0.763 190 S HN 0.302 nan 8.310 nan 0.000 0.512 191 Q N 0.088 119.838 119.800 -0.083 0.000 2.178 191 Q HA 0.055 4.395 4.340 -0.000 0.000 0.195 191 Q C 2.091 177.987 176.000 -0.173 0.000 0.960 191 Q CA 0.904 56.578 55.803 -0.216 0.000 0.843 191 Q CB -0.429 28.061 28.738 -0.413 0.000 0.927 191 Q HN 0.587 nan 8.270 nan 0.000 0.487 192 I N 1.330 121.846 120.570 -0.090 0.000 2.567 192 I HA -0.163 4.007 4.170 -0.000 0.000 0.257 192 I C 2.212 178.299 176.117 -0.048 0.000 1.184 192 I CA 1.162 62.419 61.300 -0.072 0.000 1.451 192 I CB -0.295 37.705 38.000 0.001 0.000 1.089 192 I HN 0.119 nan 8.210 nan 0.000 0.441 193 S N -1.340 114.337 115.700 -0.039 0.000 2.406 193 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 193 S C 2.170 176.742 174.600 -0.047 0.000 1.020 193 S CA 1.616 59.792 58.200 -0.039 0.000 0.965 193 S CB -0.347 62.826 63.200 -0.045 0.000 0.798 193 S HN 0.599 nan 8.310 nan 0.000 0.488 194 S N -0.140 115.526 115.700 -0.057 0.000 2.427 194 S HA 0.326 4.796 4.470 -0.000 0.000 0.224 194 S C 1.994 176.560 174.600 -0.058 0.000 1.047 194 S CA 0.806 58.977 58.200 -0.047 0.000 0.953 194 S CB -0.513 62.668 63.200 -0.032 0.000 0.824 194 S HN 0.611 nan 8.310 nan 0.000 0.502 195 A N 2.005 124.778 122.820 -0.079 0.000 1.834 195 A HA 0.041 4.360 4.320 -0.000 0.000 0.216 195 A C 2.043 179.575 177.584 -0.087 0.000 1.203 195 A CA 1.484 53.468 52.037 -0.088 0.000 0.621 195 A CB -1.076 17.850 19.000 -0.124 0.000 0.841 195 A HN 0.536 nan 8.150 nan 0.000 0.446 196 L N -1.011 120.164 121.223 -0.081 0.000 2.376 196 L HA -0.042 4.298 4.340 -0.000 0.000 0.219 196 L C 0.989 177.831 176.870 -0.047 0.000 1.133 196 L CA 0.940 55.738 54.840 -0.070 0.000 0.816 196 L CB -0.622 41.421 42.059 -0.026 0.000 0.933 196 L HN 0.755 nan 8.230 nan 0.000 0.449 197 N N 0.321 118.994 118.700 -0.046 0.000 2.816 197 N HA -0.150 4.590 4.740 -0.000 0.000 0.247 197 N C -0.677 174.815 175.510 -0.030 0.000 1.100 197 N CA 0.214 53.236 53.050 -0.047 0.000 0.687 197 N CB -0.626 37.822 38.487 -0.064 0.000 1.003 197 N HN 0.191 nan 8.380 nan 0.000 0.554 198 V N -2.230 117.672 119.914 -0.019 0.000 3.130 198 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 198 V C 0.259 176.330 176.094 -0.039 0.000 1.158 198 V CA -1.260 61.028 62.300 -0.020 0.000 1.029 198 V CB 1.650 33.468 31.823 -0.008 0.000 1.057 198 V HN 0.233 nan 8.190 nan 0.000 0.436 199 N N 0.968 119.640 118.700 -0.047 0.000 2.483 199 N HA 0.233 4.973 4.740 -0.000 0.000 0.264 199 N C 1.117 176.594 175.510 -0.054 0.000 1.197 199 N CA 0.682 53.703 53.050 -0.048 0.000 0.927 199 N CB 1.893 40.352 38.487 -0.047 0.000 1.065 199 N HN 1.041 nan 8.380 nan 0.000 0.461 200 A N 5.233 128.025 122.820 -0.047 0.000 1.933 200 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 200 A C 2.030 179.600 177.584 -0.024 0.000 1.175 200 A CA 1.028 53.047 52.037 -0.029 0.000 0.628 200 A CB -0.211 18.747 19.000 -0.070 0.000 0.814 200 A HN 0.698 nan 8.150 nan 0.000 0.444 201 K N 0.007 120.380 120.400 -0.044 0.000 2.074 201 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 201 K C 2.023 178.600 176.600 -0.039 0.000 1.048 201 K CA 1.497 57.763 56.287 -0.036 0.000 0.926 201 K CB -1.069 31.407 32.500 -0.040 0.000 0.713 201 K HN 0.386 nan 8.250 nan 0.000 0.444 202 V N 2.227 122.102 119.914 -0.066 0.000 2.220 202 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 202 V C 2.565 178.582 176.094 -0.129 0.000 1.056 202 V CA 1.961 64.198 62.300 -0.105 0.000 1.016 202 V CB -0.766 30.968 31.823 -0.149 0.000 0.639 202 V HN 0.206 nan 8.190 nan 0.000 0.446 203 L N -0.048 121.090 121.223 -0.141 0.000 1.990 203 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 203 L C 2.688 179.522 176.870 -0.060 0.000 1.072 203 L CA 2.402 57.158 54.840 -0.140 0.000 0.755 203 L CB -0.878 41.130 42.059 -0.086 0.000 0.889 203 L HN 0.495 nan 8.230 nan 0.000 0.432 204 E N 0.295 120.516 120.200 0.035 0.000 2.273 204 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 204 E C 1.509 178.118 176.600 0.015 0.000 1.002 204 E CA 1.703 58.161 56.400 0.096 0.000 0.828 204 E CB 0.143 29.948 29.700 0.175 0.000 0.747 204 E HN 0.552 nan 8.360 nan 0.000 0.491 205 N N -0.866 117.816 118.700 -0.031 0.000 2.517 205 N HA 0.040 4.779 4.740 -0.000 0.000 0.202 205 N C 1.670 177.120 175.510 -0.100 0.000 1.042 205 N CA 1.028 54.046 53.050 -0.053 0.000 0.952 205 N CB -0.136 38.321 38.487 -0.050 0.000 1.211 205 N HN -0.083 nan 8.380 nan 0.000 0.458 206 S N 0.379 116.002 115.700 -0.129 0.000 2.383 206 S HA 0.021 4.491 4.470 -0.000 0.000 0.229 206 S C 1.599 176.120 174.600 -0.132 0.000 1.030 206 S CA 0.947 59.050 58.200 -0.163 0.000 1.002 206 S CB -0.139 62.954 63.200 -0.179 0.000 0.829 206 S HN 0.201 nan 8.310 nan 0.000 0.467 207 L N 0.160 121.314 121.223 -0.116 0.000 2.664 207 L HA 0.286 4.626 4.340 -0.000 0.000 0.233 207 L C 0.939 177.759 176.870 -0.085 0.000 1.113 207 L CA -0.055 54.731 54.840 -0.090 0.000 0.896 207 L CB -0.071 41.934 42.059 -0.090 0.000 1.163 207 L HN 0.420 nan 8.230 nan 0.000 0.497 208 G N 1.950 110.704 108.800 -0.076 0.000 2.274 208 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 208 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 208 G C -0.321 174.528 174.900 -0.086 0.000 0.836 208 G CA -0.047 45.017 45.100 -0.059 0.000 1.246 208 G HN 0.041 nan 8.290 nan 0.000 0.355 209 V N 2.120 121.971 119.914 -0.106 0.000 2.743 209 V HA 0.474 4.594 4.120 -0.000 0.000 0.301 209 V C 0.699 176.682 176.094 -0.184 0.000 1.057 209 V CA 0.073 62.216 62.300 -0.261 0.000 1.006 209 V CB 1.948 33.402 31.823 -0.614 0.000 1.024 209 V HN 0.630 nan 8.190 nan 0.000 0.473 210 D N 1.549 121.813 120.400 -0.226 0.000 2.894 210 D HA 0.259 4.899 4.640 -0.000 0.000 0.273 210 D C 1.112 177.379 176.300 -0.055 0.000 1.328 210 D CA -0.313 53.640 54.000 -0.079 0.000 0.845 210 D CB -0.199 40.567 40.800 -0.058 0.000 1.072 210 D HN 0.369 nan 8.370 nan 0.000 0.484 211 F N 0.884 120.830 119.950 -0.006 0.000 2.098 211 F HA -0.424 4.103 4.527 -0.000 0.000 0.285 211 F C 1.965 177.774 175.800 0.015 0.000 1.096 211 F CA 1.886 59.889 58.000 0.005 0.000 1.301 211 F CB -0.911 38.090 39.000 0.003 0.000 0.934 211 F HN 0.221 nan 8.300 nan 0.000 0.508 212 N N -0.352 118.474 118.700 0.211 0.000 2.503 212 N HA -0.121 4.619 4.740 -0.000 0.000 0.189 212 N C 1.510 177.061 175.510 0.068 0.000 1.048 212 N CA 1.026 54.148 53.050 0.120 0.000 0.905 212 N CB -0.400 38.141 38.487 0.091 0.000 0.951 212 N HN 0.444 nan 8.380 nan 0.000 0.446 213 A N -0.561 122.285 122.820 0.044 0.000 1.997 213 A HA 0.121 4.441 4.320 -0.000 0.000 0.212 213 A C 2.091 179.682 177.584 0.012 0.000 1.178 213 A CA 0.374 52.419 52.037 0.014 0.000 0.698 213 A CB 0.006 19.002 19.000 -0.008 0.000 0.842 213 A HN 0.106 nan 8.150 nan 0.000 0.458 214 V N -0.157 119.768 119.914 0.018 0.000 2.649 214 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 214 V C 2.914 179.053 176.094 0.076 0.000 1.054 214 V CA 1.379 63.703 62.300 0.039 0.000 1.073 214 V CB -0.936 30.906 31.823 0.031 0.000 0.699 214 V HN 0.527 nan 8.190 nan 0.000 0.463 215 A N 0.388 123.266 122.820 0.096 0.000 2.024 215 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 215 A C 1.694 179.303 177.584 0.042 0.000 1.164 215 A CA 1.808 53.901 52.037 0.093 0.000 0.643 215 A CB -0.419 18.647 19.000 0.111 0.000 0.806 215 A HN 0.611 nan 8.150 nan 0.000 0.451 216 N N -0.522 118.194 118.700 0.026 0.000 2.338 216 N HA 0.022 4.762 4.740 -0.000 0.000 0.251 216 N C -0.080 175.419 175.510 -0.017 0.000 1.199 216 N CA 0.217 53.268 53.050 0.001 0.000 0.879 216 N CB 0.183 38.674 38.487 0.007 0.000 1.159 216 N HN 0.507 nan 8.380 nan 0.000 0.514 217 N N 1.809 120.501 118.700 -0.014 0.000 2.708 217 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 217 N C 0.430 175.921 175.510 -0.031 0.000 1.017 217 N CA 0.945 53.978 53.050 -0.027 0.000 0.742 217 N CB -0.463 37.987 38.487 -0.062 0.000 0.943 217 N HN 0.485 nan 8.380 nan 0.000 0.539 218 E N -0.707 119.482 120.200 -0.018 0.000 2.110 218 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 218 E C 0.043 176.632 176.600 -0.020 0.000 0.950 218 E CA 0.282 56.670 56.400 -0.019 0.000 0.840 218 E CB 0.226 29.920 29.700 -0.010 0.000 0.809 218 E HN 0.336 nan 8.360 nan 0.000 0.465 219 K N 1.324 121.714 120.400 -0.016 0.000 2.123 219 K HA 0.359 4.679 4.320 -0.000 0.000 0.259 219 K C -0.596 175.996 176.600 -0.013 0.000 0.960 219 K CA -0.349 55.926 56.287 -0.020 0.000 0.872 219 K CB 1.555 34.035 32.500 -0.035 0.000 1.079 219 K HN -0.159 nan 8.250 nan 0.000 0.440 220 K N 2.148 122.544 120.400 -0.007 0.000 2.413 220 K HA 0.389 4.709 4.320 -0.000 0.000 0.257 220 K C -1.164 175.470 176.600 0.057 0.000 0.946 220 K CA -0.704 55.590 56.287 0.013 0.000 0.823 220 K CB 1.920 34.399 32.500 -0.036 0.000 1.109 220 K HN 0.224 nan 8.250 nan 0.000 0.427 221 V N 3.182 123.103 119.914 0.012 0.000 2.735 221 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 221 V C -0.480 175.589 176.094 -0.043 0.000 1.061 221 V CA -0.943 61.339 62.300 -0.030 0.000 0.913 221 V CB 1.991 33.727 31.823 -0.145 0.000 1.005 221 V HN 0.796 nan 8.190 nan 0.000 0.428 222 M N 4.866 124.429 119.600 -0.062 0.000 2.327 222 M HA 0.640 5.120 4.480 -0.000 0.000 0.298 222 M C -1.782 174.444 176.300 -0.123 0.000 1.065 222 M CA -0.431 54.822 55.300 -0.079 0.000 0.916 222 M CB 1.811 34.418 32.600 0.012 0.000 1.630 222 M HN 0.607 nan 8.290 nan 0.000 0.442 223 I N 4.941 125.446 120.570 -0.108 0.000 2.525 223 I HA 0.462 4.631 4.170 -0.000 0.000 0.301 223 I C -0.904 175.167 176.117 -0.078 0.000 0.992 223 I CA -0.977 60.284 61.300 -0.065 0.000 1.162 223 I CB 1.706 39.684 38.000 -0.036 0.000 1.332 223 I HN 0.614 nan 8.210 nan 0.000 0.458 224 L N 4.528 125.739 121.223 -0.020 0.000 2.329 224 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 224 L C 0.008 176.734 176.870 -0.240 0.000 1.014 224 L CA -0.680 54.095 54.840 -0.108 0.000 0.814 224 L CB 1.850 44.008 42.059 0.164 0.000 1.257 224 L HN 0.706 nan 8.230 nan 0.000 0.424 225 A N 3.235 125.716 122.820 -0.564 0.000 2.644 225 A HA 0.477 4.797 4.320 -0.000 0.000 0.343 225 A C -1.173 176.011 177.584 -0.668 0.000 1.324 225 A CA -0.276 51.339 52.037 -0.704 0.000 0.846 225 A CB -0.147 18.533 19.000 -0.534 0.000 1.128 225 A HN 0.609 nan 8.150 nan 0.000 0.484 226 Y N 1.703 121.759 120.300 -0.407 0.000 2.714 226 Y HA 0.201 4.751 4.550 -0.000 0.000 0.333 226 Y C 0.906 176.670 175.900 -0.228 0.000 1.220 226 Y CA 0.116 58.105 58.100 -0.186 0.000 1.513 226 Y CB 0.563 38.975 38.460 -0.080 0.000 1.435 226 Y HN 0.574 nan 8.280 nan 0.000 0.489 227 K N 3.346 123.656 120.400 -0.149 0.000 2.338 227 K HA 0.084 4.404 4.320 -0.000 0.000 0.290 227 K C -0.297 176.230 176.600 -0.122 0.000 1.069 227 K CA -0.363 55.833 56.287 -0.152 0.000 0.941 227 K CB 0.389 32.789 32.500 -0.166 0.000 1.023 227 K HN 0.479 nan 8.250 nan 0.000 0.477 228 Q N 3.595 123.296 119.800 -0.165 0.000 2.259 228 Q HA 0.376 4.715 4.340 -0.000 0.000 0.249 228 Q C -0.144 175.558 176.000 -0.496 0.000 0.914 228 Q CA -0.235 55.421 55.803 -0.245 0.000 0.904 228 Q CB 1.472 30.079 28.738 -0.219 0.000 1.213 228 Q HN 0.564 nan 8.270 nan 0.000 0.428 229 I N 1.404 121.680 120.570 -0.491 0.000 2.582 229 I HA 0.280 4.449 4.170 -0.000 0.000 0.292 229 I C -0.212 175.583 176.117 -0.538 0.000 1.066 229 I CA -0.452 60.519 61.300 -0.549 0.000 1.053 229 I CB 1.358 39.198 38.000 -0.266 0.000 1.241 229 I HN 0.437 nan 8.210 nan 0.000 0.421 230 F N 3.965 123.634 119.950 -0.468 0.000 2.637 230 F HA 0.267 4.794 4.527 -0.000 0.000 0.284 230 F C 0.057 175.688 175.800 -0.282 0.000 1.105 230 F CA -0.655 56.775 58.000 -0.951 0.000 1.356 230 F CB 0.058 38.232 39.000 -1.377 0.000 1.096 230 F HN 0.539 nan 8.300 nan 0.000 0.616 231 Y N -2.761 117.445 120.300 -0.157 0.000 3.069 231 Y HA 0.440 4.990 4.550 -0.000 0.000 0.401 231 Y C -0.514 175.425 175.900 0.064 0.000 1.245 231 Y CA -1.823 56.248 58.100 -0.048 0.000 1.142 231 Y CB -0.025 38.411 38.460 -0.041 0.000 1.904 231 Y HN -0.091 nan 8.280 nan 0.000 0.431 232 T N -1.543 113.089 114.554 0.129 0.000 2.626 232 T HA 0.880 5.230 4.350 -0.000 0.000 0.279 232 T C -1.715 173.117 174.700 0.220 0.000 0.983 232 T CA -0.592 61.584 62.100 0.126 0.000 1.059 232 T CB 1.464 70.383 68.868 0.086 0.000 1.396 232 T HN 1.287 nan 8.240 nan 0.000 0.519 233 V N 1.886 121.931 119.914 0.219 0.000 2.697 233 V HA 0.540 4.660 4.120 -0.000 0.000 0.296 233 V C -0.766 175.423 176.094 0.159 0.000 1.140 233 V CA -0.813 61.600 62.300 0.187 0.000 0.921 233 V CB 1.962 33.895 31.823 0.182 0.000 1.036 233 V HN 1.252 nan 8.190 nan 0.000 0.438 234 S N 3.242 119.011 115.700 0.116 0.000 2.437 234 S HA 0.843 5.313 4.470 -0.000 0.000 0.305 234 S C -0.003 174.643 174.600 0.077 0.000 1.109 234 S CA -0.326 57.926 58.200 0.088 0.000 1.099 234 S CB 1.956 65.197 63.200 0.069 0.000 1.004 234 S HN 1.302 nan 8.310 nan 0.000 0.475 235 A N 2.684 125.544 122.820 0.068 0.000 2.391 235 A HA 0.420 4.740 4.320 -0.000 0.000 0.316 235 A C -0.200 177.406 177.584 0.036 0.000 1.381 235 A CA -0.742 51.328 52.037 0.055 0.000 0.998 235 A CB -0.423 18.606 19.000 0.048 0.000 1.147 235 A HN 0.793 nan 8.150 nan 0.000 0.545 236 D N 2.078 122.500 120.400 0.037 0.000 2.793 236 D HA -0.050 4.590 4.640 -0.000 0.000 0.230 236 D C 0.433 176.746 176.300 0.021 0.000 1.139 236 D CA 1.067 55.085 54.000 0.030 0.000 0.838 236 D CB 0.203 41.020 40.800 0.030 0.000 1.149 236 D HN 0.495 nan 8.370 nan 0.000 0.526 237 L N 5.379 126.616 121.223 0.023 0.000 2.559 237 L HA 0.068 4.408 4.340 -0.000 0.000 0.274 237 L C -1.498 175.385 176.870 0.021 0.000 1.205 237 L CA -1.081 53.772 54.840 0.022 0.000 0.907 237 L CB -0.224 41.851 42.059 0.028 0.000 1.153 237 L HN 0.212 nan 8.230 nan 0.000 0.490 238 P HA 0.156 nan 4.420 nan 0.000 0.287 238 P C -0.104 177.216 177.300 0.033 0.000 1.281 238 P CA -0.770 62.340 63.100 0.018 0.000 0.781 238 P CB 1.195 32.895 31.700 0.000 0.000 0.903 239 K N 2.362 122.782 120.400 0.034 0.000 2.113 239 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 239 K C 0.384 177.013 176.600 0.048 0.000 1.047 239 K CA 1.350 57.660 56.287 0.039 0.000 0.928 239 K CB -0.512 32.009 32.500 0.034 0.000 0.716 239 K HN 0.402 nan 8.250 nan 0.000 0.446 240 N N -0.422 118.311 118.700 0.054 0.000 2.329 240 N HA 0.221 4.961 4.740 -0.000 0.000 0.282 240 N C -2.390 173.177 175.510 0.094 0.000 1.198 240 N CA -1.847 51.248 53.050 0.074 0.000 0.790 240 N CB 2.471 41.001 38.487 0.072 0.000 1.579 240 N HN -0.302 nan 8.380 nan 0.000 0.475 241 P HA -0.184 nan 4.420 nan 0.000 0.215 241 P C 1.232 178.707 177.300 0.293 0.000 1.163 241 P CA 2.086 65.329 63.100 0.237 0.000 0.894 241 P CB 0.109 32.013 31.700 0.341 0.000 0.791 242 S N -1.076 114.803 115.700 0.299 0.000 2.488 242 S HA -0.182 4.288 4.470 -0.000 0.000 0.246 242 S C 1.145 175.858 174.600 0.189 0.000 0.992 242 S CA 1.419 59.798 58.200 0.299 0.000 0.963 242 S CB -1.288 62.020 63.200 0.179 0.000 0.754 242 S HN 0.174 nan 8.310 nan 0.000 0.519 243 D N 0.787 121.250 120.400 0.105 0.000 2.336 243 D HA 0.263 4.903 4.640 -0.000 0.000 0.229 243 D C 1.279 177.573 176.300 -0.010 0.000 1.061 243 D CA 0.279 54.308 54.000 0.047 0.000 0.875 243 D CB 0.149 40.969 40.800 0.033 0.000 0.904 243 D HN 0.457 nan 8.370 nan 0.000 0.525 244 L N -1.257 119.920 121.223 -0.077 0.000 2.666 244 L HA 0.184 4.524 4.340 -0.000 0.000 0.184 244 L C 0.309 177.065 176.870 -0.190 0.000 1.092 244 L CA -0.008 54.690 54.840 -0.237 0.000 0.857 244 L CB -0.109 41.636 42.059 -0.523 0.000 1.281 244 L HN -0.172 nan 8.230 nan 0.000 0.489 245 F N 1.547 121.527 119.950 0.049 0.000 2.471 245 F HA 0.152 4.679 4.527 -0.000 0.000 0.353 245 F C 0.601 176.426 175.800 0.042 0.000 1.113 245 F CA -0.870 57.157 58.000 0.045 0.000 1.262 245 F CB -0.104 38.925 39.000 0.049 0.000 1.146 245 F HN -0.015 nan 8.300 nan 0.000 0.578 246 D N 2.039 122.568 120.400 0.216 0.000 2.382 246 D HA -0.031 4.608 4.640 -0.000 0.000 0.245 246 D C 1.031 177.412 176.300 0.134 0.000 1.120 246 D CA -0.074 54.008 54.000 0.137 0.000 0.890 246 D CB 0.630 41.488 40.800 0.096 0.000 1.201 246 D HN 0.512 nan 8.370 nan 0.000 0.433 247 D N 1.695 122.156 120.400 0.102 0.000 2.248 247 D HA -0.265 4.374 4.640 -0.000 0.000 0.191 247 D C 1.661 178.000 176.300 0.066 0.000 1.013 247 D CA 2.019 56.068 54.000 0.082 0.000 0.883 247 D CB -0.317 40.519 40.800 0.061 0.000 0.915 247 D HN 0.586 nan 8.370 nan 0.000 0.448 248 S N 0.002 115.738 115.700 0.060 0.000 2.528 248 S HA -0.065 4.405 4.470 -0.000 0.000 0.244 248 S C 0.988 175.612 174.600 0.039 0.000 0.982 248 S CA 0.105 58.332 58.200 0.044 0.000 0.953 248 S CB -0.155 63.070 63.200 0.042 0.000 0.754 248 S HN 0.003 nan 8.310 nan 0.000 0.529 249 V N 3.332 123.279 119.914 0.054 0.000 2.320 249 V HA 0.385 4.505 4.120 -0.000 0.000 0.265 249 V C 0.638 176.714 176.094 -0.030 0.000 1.048 249 V CA -0.269 62.043 62.300 0.020 0.000 0.865 249 V CB 0.345 32.216 31.823 0.081 0.000 1.043 249 V HN 0.567 nan 8.190 nan 0.000 0.474 250 T N 2.296 116.827 114.554 -0.038 0.000 2.806 250 T HA 0.284 4.634 4.350 -0.000 0.000 0.290 250 T C 0.932 175.597 174.700 -0.058 0.000 0.966 250 T CA -0.396 61.694 62.100 -0.017 0.000 1.060 250 T CB 0.667 69.543 68.868 0.013 0.000 0.927 250 T HN 0.421 nan 8.240 nan 0.000 0.485 251 F N 4.395 124.243 119.950 -0.170 0.000 2.106 251 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 251 F C 2.145 177.864 175.800 -0.134 0.000 1.082 251 F CA 2.433 60.317 58.000 -0.195 0.000 1.244 251 F CB -0.483 38.441 39.000 -0.126 0.000 0.997 251 F HN 0.833 nan 8.300 nan 0.000 0.486 252 N N -0.241 118.397 118.700 -0.103 0.000 2.348 252 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 252 N C 1.062 176.418 175.510 -0.257 0.000 1.019 252 N CA 1.184 54.123 53.050 -0.186 0.000 0.880 252 N CB -0.227 38.265 38.487 0.009 0.000 0.965 252 N HN 0.452 nan 8.380 nan 0.000 0.437 253 D N 0.430 120.691 120.400 -0.231 0.000 2.234 253 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 253 D C 1.972 178.128 176.300 -0.240 0.000 0.962 253 D CA 0.412 54.304 54.000 -0.182 0.000 0.855 253 D CB 0.101 40.826 40.800 -0.124 0.000 0.951 253 D HN 0.389 nan 8.370 nan 0.000 0.500 254 L N 0.665 121.655 121.223 -0.389 0.000 2.095 254 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 254 L C 2.481 179.093 176.870 -0.431 0.000 1.080 254 L CA 0.640 55.242 54.840 -0.396 0.000 0.759 254 L CB -0.355 41.397 42.059 -0.511 0.000 0.914 254 L HN -0.102 nan 8.230 nan 0.000 0.439 255 K N 0.284 120.276 120.400 -0.680 0.000 2.281 255 K HA -0.263 4.057 4.320 -0.000 0.000 0.203 255 K C 2.119 178.571 176.600 -0.247 0.000 1.046 255 K CA 1.457 57.445 56.287 -0.498 0.000 0.938 255 K CB 0.178 32.375 32.500 -0.506 0.000 0.737 255 K HN 0.138 nan 8.250 nan 0.000 0.458 256 Q N 0.933 120.599 119.800 -0.223 0.000 2.123 256 Q HA 0.014 4.354 4.340 -0.000 0.000 0.196 256 Q C 1.247 177.184 176.000 -0.104 0.000 0.958 256 Q CA 1.412 57.137 55.803 -0.131 0.000 0.841 256 Q CB 0.282 28.954 28.738 -0.110 0.000 0.915 256 Q HN 0.156 nan 8.270 nan 0.000 0.455 257 K N -1.182 119.148 120.400 -0.117 0.000 2.519 257 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 257 K C 0.714 177.274 176.600 -0.067 0.000 1.041 257 K CA 0.809 57.050 56.287 -0.078 0.000 0.954 257 K CB 0.203 32.663 32.500 -0.068 0.000 0.774 257 K HN 0.427 nan 8.250 nan 0.000 0.480 258 G N 0.199 108.949 108.800 -0.083 0.000 2.705 258 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 258 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 258 G C 0.308 175.172 174.900 -0.059 0.000 1.015 258 G CA -0.224 44.840 45.100 -0.060 0.000 0.743 258 G HN 0.042 nan 8.290 nan 0.000 0.476 259 V N 1.856 121.721 119.914 -0.081 0.000 3.552 259 V HA 0.388 4.508 4.120 -0.000 0.000 0.296 259 V C 1.015 177.095 176.094 -0.023 0.000 1.193 259 V CA 1.327 63.594 62.300 -0.055 0.000 1.314 259 V CB 0.710 32.477 31.823 -0.094 0.000 1.053 259 V HN 2.117 nan 8.190 nan 0.000 0.507 260 S N -0.028 115.687 115.700 0.024 0.000 2.664 260 S HA 0.044 4.514 4.470 -0.000 0.000 0.271 260 S C 0.077 174.712 174.600 0.058 0.000 0.950 260 S CA -0.206 58.027 58.200 0.054 0.000 1.008 260 S CB 0.215 63.431 63.200 0.027 0.000 1.279 260 S HN 0.547 nan 8.310 nan 0.000 0.462 261 N N 0.945 119.695 118.700 0.083 0.000 2.513 261 N HA -0.055 4.684 4.740 -0.000 0.000 0.187 261 N C 0.377 175.921 175.510 0.057 0.000 1.056 261 N CA 1.446 54.564 53.050 0.113 0.000 0.907 261 N CB -0.427 38.128 38.487 0.113 0.000 0.954 261 N HN 0.679 nan 8.380 nan 0.000 0.445 262 E N -0.734 119.477 120.200 0.019 0.000 2.624 262 E HA 0.400 4.750 4.350 -0.000 0.000 0.210 262 E C -0.047 176.537 176.600 -0.025 0.000 0.997 262 E CA -0.162 56.238 56.400 -0.000 0.000 0.999 262 E CB 0.887 30.595 29.700 0.012 0.000 1.040 262 E HN 0.258 nan 8.360 nan 0.000 0.469 263 A N 0.736 123.528 122.820 -0.047 0.000 2.758 263 A HA 0.332 4.652 4.320 -0.000 0.000 0.223 263 A C -2.664 174.881 177.584 -0.064 0.000 0.877 263 A CA -0.926 51.084 52.037 -0.046 0.000 1.152 263 A CB 0.099 19.083 19.000 -0.026 0.000 1.239 263 A HN -0.066 nan 8.150 nan 0.000 0.470 264 P HA 0.103 nan 4.420 nan 0.000 0.260 264 P C -2.442 174.838 177.300 -0.033 0.000 1.185 264 P CA -0.175 62.818 63.100 -0.178 0.000 0.763 264 P CB 0.274 31.561 31.700 -0.689 0.000 0.776 265 P HA 0.094 nan 4.420 nan 0.000 0.269 265 P C -0.809 176.528 177.300 0.062 0.000 1.209 265 P CA 0.506 63.646 63.100 0.066 0.000 0.776 265 P CB 0.885 32.667 31.700 0.136 0.000 0.876 266 L N 2.314 123.541 121.223 0.007 0.000 2.401 266 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 266 L C 0.248 177.085 176.870 -0.054 0.000 0.991 266 L CA -0.886 53.922 54.840 -0.053 0.000 0.818 266 L CB 2.456 44.438 42.059 -0.129 0.000 1.321 266 L HN 0.354 nan 8.230 nan 0.000 0.413 267 M N 2.294 121.856 119.600 -0.064 0.000 2.364 267 M HA 0.420 4.900 4.480 -0.000 0.000 0.334 267 M C -0.919 175.339 176.300 -0.070 0.000 1.107 267 M CA -0.796 54.458 55.300 -0.077 0.000 0.988 267 M CB 1.870 34.430 32.600 -0.068 0.000 1.673 267 M HN 0.301 nan 8.290 nan 0.000 0.441 268 V N 4.991 124.853 119.914 -0.087 0.000 2.393 268 V HA -0.022 4.098 4.120 -0.000 0.000 0.257 268 V C 1.182 177.274 176.094 -0.004 0.000 1.040 268 V CA 0.605 62.890 62.300 -0.026 0.000 1.097 268 V CB -0.412 31.346 31.823 -0.107 0.000 1.101 268 V HN 1.043 nan 8.190 nan 0.000 0.479 269 S N 2.640 118.341 115.700 0.001 0.000 2.607 269 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 269 S C 0.663 175.281 174.600 0.030 0.000 0.969 269 S CA -0.090 58.114 58.200 0.006 0.000 0.927 269 S CB -0.070 63.122 63.200 -0.012 0.000 0.772 269 S HN 0.725 nan 8.310 nan 0.000 0.533 270 N N -0.397 118.334 118.700 0.052 0.000 2.928 270 N HA 0.385 5.125 4.740 -0.000 0.000 0.247 270 N C -2.183 173.385 175.510 0.097 0.000 1.141 270 N CA -0.251 52.839 53.050 0.067 0.000 0.977 270 N CB 2.367 40.870 38.487 0.027 0.000 1.663 270 N HN 0.027 nan 8.380 nan 0.000 0.509 271 V N 0.579 120.561 119.914 0.112 0.000 2.808 271 V HA 0.829 4.949 4.120 -0.000 0.000 0.308 271 V C -0.611 175.501 176.094 0.029 0.000 1.099 271 V CA -0.869 61.470 62.300 0.064 0.000 0.920 271 V CB 1.786 33.675 31.823 0.110 0.000 1.014 271 V HN 0.827 nan 8.190 nan 0.000 0.425 272 A N 3.404 126.105 122.820 -0.198 0.000 2.330 272 A HA 0.920 5.239 4.320 -0.000 0.000 0.327 272 A C -1.603 175.658 177.584 -0.538 0.000 1.155 272 A CA -0.394 51.509 52.037 -0.223 0.000 0.803 272 A CB 0.886 19.771 19.000 -0.191 0.000 1.208 272 A HN 0.703 nan 8.150 nan 0.000 0.477 273 Y N 0.791 120.816 120.300 -0.457 0.000 2.409 273 Y HA 0.717 5.267 4.550 -0.000 0.000 0.339 273 Y C 0.965 176.555 175.900 -0.517 0.000 1.033 273 Y CA 0.397 58.231 58.100 -0.443 0.000 1.094 273 Y CB 2.368 40.447 38.460 -0.634 0.000 1.210 273 Y HN 1.258 nan 8.280 nan 0.000 0.456 274 G N 1.700 110.306 108.800 -0.322 0.000 2.373 274 G HA2 0.350 4.309 3.960 -0.000 0.000 0.250 274 G HA3 0.350 4.309 3.960 -0.000 0.000 0.250 274 G C -1.412 173.269 174.900 -0.365 0.000 1.304 274 G CA -0.759 43.848 45.100 -0.821 0.000 0.948 274 G HN 0.738 nan 8.290 nan 0.000 0.474 275 R N -2.124 118.135 120.500 -0.402 0.000 3.121 275 R HA 0.890 5.230 4.340 -0.000 0.000 0.242 275 R C -1.307 174.940 176.300 -0.089 0.000 1.402 275 R CA -0.524 55.511 56.100 -0.108 0.000 1.042 275 R CB 1.304 31.620 30.300 0.027 0.000 1.410 275 R HN 0.721 nan 8.270 nan 0.000 0.494 276 T N 0.671 115.238 114.554 0.022 0.000 3.395 276 T HA 0.385 4.735 4.350 -0.000 0.000 0.330 276 T C -0.547 174.195 174.700 0.070 0.000 1.076 276 T CA -0.589 61.518 62.100 0.013 0.000 1.070 276 T CB 1.071 70.022 68.868 0.137 0.000 1.119 276 T HN 0.391 nan 8.240 nan 0.000 0.462 277 I N 2.956 123.510 120.570 -0.027 0.000 2.396 277 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 277 I C -0.943 175.138 176.117 -0.060 0.000 0.999 277 I CA -0.654 60.675 61.300 0.049 0.000 1.310 277 I CB 0.872 38.896 38.000 0.039 0.000 1.404 277 I HN 0.646 nan 8.210 nan 0.000 0.496 278 Y N 4.978 125.328 120.300 0.084 0.000 2.402 278 Y HA 0.384 4.934 4.550 -0.000 0.000 0.325 278 Y C -0.279 175.657 175.900 0.060 0.000 1.009 278 Y CA -0.648 57.491 58.100 0.064 0.000 1.278 278 Y CB 1.604 40.069 38.460 0.007 0.000 1.105 278 Y HN 0.158 nan 8.280 nan 0.000 0.476 279 V N 3.997 124.045 119.914 0.223 0.000 2.567 279 V HA 0.374 4.493 4.120 -0.000 0.000 0.289 279 V C -0.281 175.880 176.094 0.112 0.000 1.049 279 V CA -0.932 61.478 62.300 0.185 0.000 0.969 279 V CB 1.804 33.796 31.823 0.282 0.000 0.995 279 V HN 0.568 nan 8.190 nan 0.000 0.471 280 K N 4.076 124.507 120.400 0.050 0.000 2.535 280 K HA 0.569 4.889 4.320 -0.000 0.000 0.253 280 K C -1.763 174.716 176.600 -0.201 0.000 0.953 280 K CA -0.668 55.579 56.287 -0.067 0.000 0.863 280 K CB 1.024 33.476 32.500 -0.079 0.000 1.111 280 K HN 0.474 nan 8.250 nan 0.000 0.431 281 L N 4.130 125.133 121.223 -0.367 0.000 2.297 281 L HA 0.391 4.730 4.340 -0.000 0.000 0.277 281 L C -0.138 176.361 176.870 -0.618 0.000 1.040 281 L CA -0.107 54.211 54.840 -0.870 0.000 0.867 281 L CB 1.019 42.327 42.059 -1.252 0.000 1.244 281 L HN 0.614 nan 8.230 nan 0.000 0.433 282 E N 1.735 121.664 120.200 -0.451 0.000 2.195 282 E HA 0.722 5.071 4.350 -0.000 0.000 0.271 282 E C -0.875 175.699 176.600 -0.044 0.000 0.923 282 E CA -0.403 55.906 56.400 -0.153 0.000 0.790 282 E CB 1.908 31.514 29.700 -0.156 0.000 1.155 282 E HN 0.441 nan 8.360 nan 0.000 0.402 283 T N 0.508 115.101 114.554 0.065 0.000 2.792 283 T HA 0.264 4.614 4.350 -0.000 0.000 0.303 283 T C 0.317 175.023 174.700 0.011 0.000 1.310 283 T CA 0.084 62.222 62.100 0.063 0.000 1.007 283 T CB 1.364 70.312 68.868 0.134 0.000 1.335 283 T HN 0.524 nan 8.240 nan 0.000 0.504 284 T N -0.758 113.799 114.554 0.005 0.000 3.001 284 T HA 0.307 4.657 4.350 -0.000 0.000 0.251 284 T C 1.273 175.958 174.700 -0.025 0.000 1.040 284 T CA 0.344 62.439 62.100 -0.009 0.000 0.985 284 T CB 0.003 68.872 68.868 0.002 0.000 1.011 284 T HN 0.549 nan 8.240 nan 0.000 0.509 285 S N 1.269 116.946 115.700 -0.038 0.000 2.612 285 S HA 0.262 4.732 4.470 -0.000 0.000 0.253 285 S C 0.820 175.368 174.600 -0.087 0.000 1.346 285 S CA 0.042 58.204 58.200 -0.064 0.000 0.976 285 S CB 0.333 63.480 63.200 -0.088 0.000 0.949 285 S HN 0.469 nan 8.310 nan 0.000 0.584 286 S N 0.209 115.849 115.700 -0.101 0.000 2.800 286 S HA 0.174 4.644 4.470 -0.000 0.000 0.266 286 S C -0.018 174.503 174.600 -0.131 0.000 1.029 286 S CA -0.402 57.732 58.200 -0.110 0.000 1.302 286 S CB 0.224 63.364 63.200 -0.099 0.000 1.212 286 S HN 0.576 nan 8.310 nan 0.000 0.683 287 S N 3.424 119.042 115.700 -0.135 0.000 2.506 287 S HA 0.062 4.532 4.470 -0.000 0.000 0.291 287 S C 1.516 176.032 174.600 -0.140 0.000 1.230 287 S CA -0.274 57.842 58.200 -0.140 0.000 1.107 287 S CB 0.176 63.305 63.200 -0.119 0.000 0.942 287 S HN 0.520 nan 8.310 nan 0.000 0.502 288 K N 3.468 123.793 120.400 -0.126 0.000 2.277 288 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 288 K C 0.111 176.650 176.600 -0.101 0.000 1.044 288 K CA 2.035 58.262 56.287 -0.101 0.000 0.932 288 K CB -0.453 32.000 32.500 -0.078 0.000 0.726 288 K HN 0.557 nan 8.250 nan 0.000 0.473 289 D N 1.458 121.797 120.400 -0.102 0.000 2.400 289 D HA 0.033 4.673 4.640 -0.000 0.000 0.243 289 D C 1.389 177.536 176.300 -0.256 0.000 1.184 289 D CA 0.080 54.018 54.000 -0.104 0.000 0.853 289 D CB 0.353 41.166 40.800 0.023 0.000 0.944 289 D HN 0.100 nan 8.370 nan 0.000 0.501 290 V N 0.635 120.358 119.914 -0.318 0.000 2.239 290 V HA -0.252 3.868 4.120 -0.000 0.000 0.242 290 V C 2.710 178.437 176.094 -0.612 0.000 1.038 290 V CA 1.349 63.288 62.300 -0.602 0.000 1.002 290 V CB -0.626 30.840 31.823 -0.596 0.000 0.641 290 V HN 0.202 nan 8.190 nan 0.000 0.449 291 Q N -0.177 119.435 119.800 -0.313 0.000 2.197 291 Q HA -0.268 4.072 4.340 -0.000 0.000 0.207 291 Q C 2.135 178.108 176.000 -0.046 0.000 0.984 291 Q CA 2.069 57.824 55.803 -0.080 0.000 0.869 291 Q CB -0.231 28.497 28.738 -0.016 0.000 0.906 291 Q HN 0.660 nan 8.270 nan 0.000 0.426 292 A N 0.892 123.640 122.820 -0.120 0.000 1.824 292 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 292 A C 2.324 179.766 177.584 -0.236 0.000 1.209 292 A CA 1.917 53.891 52.037 -0.104 0.000 0.614 292 A CB -1.459 17.502 19.000 -0.065 0.000 0.852 292 A HN 0.552 nan 8.150 nan 0.000 0.447 293 A N -0.846 121.612 122.820 -0.604 0.000 1.881 293 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 293 A C 2.126 179.699 177.584 -0.018 0.000 1.215 293 A CA 1.953 53.507 52.037 -0.806 0.000 0.648 293 A CB -1.288 17.331 19.000 -0.635 0.000 0.832 293 A HN 0.613 nan 8.150 nan 0.000 0.455 294 F N -0.166 119.720 119.950 -0.106 0.000 2.045 294 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 294 F C 2.621 178.354 175.800 -0.112 0.000 1.114 294 F CA 1.837 59.787 58.000 -0.084 0.000 1.207 294 F CB -0.292 38.663 39.000 -0.075 0.000 0.964 294 F HN 0.253 nan 8.300 nan 0.000 0.486 295 K N 0.280 120.760 120.400 0.133 0.000 2.032 295 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 295 K C 2.230 178.853 176.600 0.038 0.000 1.048 295 K CA 1.155 57.480 56.287 0.064 0.000 0.927 295 K CB -0.494 32.044 32.500 0.064 0.000 0.712 295 K HN 0.226 nan 8.250 nan 0.000 0.441 296 A N 1.690 124.543 122.820 0.055 0.000 1.873 296 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 296 A C 2.150 179.775 177.584 0.069 0.000 1.193 296 A CA 1.459 53.563 52.037 0.113 0.000 0.629 296 A CB -0.762 18.384 19.000 0.242 0.000 0.826 296 A HN 0.217 nan 8.150 nan 0.000 0.447 297 L N 0.075 121.308 121.223 0.016 0.000 1.971 297 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 297 L C 2.396 179.125 176.870 -0.235 0.000 1.072 297 L CA 2.048 56.786 54.840 -0.171 0.000 0.758 297 L CB -0.512 41.302 42.059 -0.407 0.000 0.889 297 L HN 0.508 nan 8.230 nan 0.000 0.433 298 I N -0.445 119.964 120.570 -0.267 0.000 2.044 298 I HA -0.414 3.756 4.170 -0.000 0.000 0.234 298 I C 2.281 178.381 176.117 -0.027 0.000 1.031 298 I CA 1.986 63.181 61.300 -0.177 0.000 1.305 298 I CB -0.609 37.349 38.000 -0.070 0.000 1.026 298 I HN 0.266 nan 8.210 nan 0.000 0.392 299 K N 0.857 121.248 120.400 -0.015 0.000 2.520 299 K HA -0.187 4.133 4.320 -0.000 0.000 0.197 299 K C 0.362 176.972 176.600 0.016 0.000 1.043 299 K CA 0.867 57.153 56.287 -0.002 0.000 0.944 299 K CB -0.678 31.825 32.500 0.005 0.000 0.770 299 K HN 0.384 nan 8.250 nan 0.000 0.480 300 N N 1.384 120.094 118.700 0.017 0.000 2.641 300 N HA -0.163 4.577 4.740 -0.000 0.000 0.267 300 N C -0.958 174.579 175.510 0.045 0.000 1.087 300 N CA 0.967 54.036 53.050 0.032 0.000 0.731 300 N CB -0.738 37.769 38.487 0.035 0.000 0.886 300 N HN 0.337 nan 8.380 nan 0.000 0.547 301 T N -1.636 112.958 114.554 0.066 0.000 2.867 301 T HA 0.222 4.571 4.350 -0.000 0.000 0.282 301 T C 0.923 175.676 174.700 0.089 0.000 1.000 301 T CA -0.441 61.702 62.100 0.071 0.000 1.042 301 T CB 1.404 70.319 68.868 0.079 0.000 0.973 301 T HN 0.229 nan 8.240 nan 0.000 0.465 302 D N 1.797 122.236 120.400 0.064 0.000 2.362 302 D HA -0.121 4.519 4.640 -0.000 0.000 0.215 302 D C 1.467 177.803 176.300 0.061 0.000 0.978 302 D CA 0.804 54.838 54.000 0.056 0.000 0.921 302 D CB 0.191 41.011 40.800 0.033 0.000 0.895 302 D HN 0.572 nan 8.370 nan 0.000 0.494 303 I N 0.849 121.468 120.570 0.083 0.000 3.111 303 I HA -0.166 4.004 4.170 -0.000 0.000 0.272 303 I C 2.044 178.240 176.117 0.131 0.000 1.268 303 I CA 0.549 61.880 61.300 0.053 0.000 1.467 303 I CB -0.823 37.227 38.000 0.083 0.000 1.087 303 I HN 0.124 nan 8.210 nan 0.000 0.467 304 K N 0.906 121.478 120.400 0.286 0.000 2.611 304 K HA -0.005 4.315 4.320 -0.000 0.000 0.193 304 K C 0.566 177.375 176.600 0.349 0.000 1.026 304 K CA 0.602 57.186 56.287 0.494 0.000 1.063 304 K CB -0.258 32.468 32.500 0.378 0.000 0.839 304 K HN 0.254 nan 8.250 nan 0.000 0.505 305 N N 1.132 119.919 118.700 0.146 0.000 2.204 305 N HA -0.036 4.704 4.740 -0.000 0.000 0.219 305 N C -0.462 175.036 175.510 -0.020 0.000 1.151 305 N CA -0.024 53.074 53.050 0.080 0.000 0.867 305 N CB 1.024 39.542 38.487 0.053 0.000 1.043 305 N HN 0.200 nan 8.380 nan 0.000 0.516 306 S N 0.738 116.359 115.700 -0.132 0.000 2.562 306 S HA -0.005 4.465 4.470 -0.000 0.000 0.281 306 S C 1.414 175.920 174.600 -0.157 0.000 1.333 306 S CA -0.157 57.885 58.200 -0.264 0.000 1.052 306 S CB 1.613 64.401 63.200 -0.687 0.000 0.884 306 S HN 0.098 nan 8.310 nan 0.000 0.506 307 Q N 2.576 122.304 119.800 -0.122 0.000 2.124 307 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 307 Q C 2.059 178.007 176.000 -0.085 0.000 0.977 307 Q CA 2.312 58.071 55.803 -0.074 0.000 0.850 307 Q CB -0.581 28.124 28.738 -0.055 0.000 0.901 307 Q HN 0.898 nan 8.270 nan 0.000 0.429 308 Q N -0.880 118.854 119.800 -0.111 0.000 2.002 308 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 308 Q C 1.652 177.636 176.000 -0.027 0.000 0.988 308 Q CA 2.019 57.782 55.803 -0.065 0.000 0.843 308 Q CB -0.831 27.864 28.738 -0.072 0.000 0.908 308 Q HN 0.483 nan 8.270 nan 0.000 0.420 309 Y N 1.061 121.173 120.300 -0.314 0.000 2.053 309 Y HA -0.225 4.325 4.550 -0.000 0.000 0.277 309 Y C 2.084 177.422 175.900 -0.937 0.000 1.159 309 Y CA 1.600 59.306 58.100 -0.657 0.000 1.125 309 Y CB -0.882 37.213 38.460 -0.609 0.000 0.969 309 Y HN 0.158 nan 8.280 nan 0.000 0.492 310 K N 0.541 120.705 120.400 -0.393 0.000 2.207 310 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 310 K C 1.510 178.071 176.600 -0.064 0.000 1.046 310 K CA 1.984 58.180 56.287 -0.152 0.000 0.929 310 K CB -0.871 31.625 32.500 -0.007 0.000 0.720 310 K HN 0.512 nan 8.250 nan 0.000 0.463 311 D N -0.004 120.343 120.400 -0.089 0.000 2.120 311 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 311 D C 1.913 178.213 176.300 0.001 0.000 0.972 311 D CA 0.717 54.705 54.000 -0.021 0.000 0.837 311 D CB -0.061 40.722 40.800 -0.027 0.000 0.989 311 D HN 0.121 nan 8.370 nan 0.000 0.469 312 I N 0.152 120.682 120.570 -0.066 0.000 2.567 312 I HA -0.243 3.927 4.170 -0.000 0.000 0.257 312 I C 1.503 177.757 176.117 0.228 0.000 1.184 312 I CA 0.954 62.250 61.300 -0.006 0.000 1.451 312 I CB -0.255 37.674 38.000 -0.117 0.000 1.089 312 I HN 0.198 nan 8.210 nan 0.000 0.441 313 Y N 0.749 121.134 120.300 0.142 0.000 2.263 313 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 313 Y C 2.565 178.589 175.900 0.208 0.000 1.130 313 Y CA 0.169 58.405 58.100 0.226 0.000 1.179 313 Y CB -0.111 38.465 38.460 0.193 0.000 0.998 313 Y HN 0.173 nan 8.280 nan 0.000 0.532 314 E N 0.878 121.258 120.200 0.299 0.000 2.033 314 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 314 E C 0.431 177.136 176.600 0.175 0.000 1.011 314 E CA 1.326 57.845 56.400 0.199 0.000 0.815 314 E CB -0.214 29.562 29.700 0.127 0.000 0.755 314 E HN 0.364 nan 8.360 nan 0.000 0.451 315 N N 0.621 119.409 118.700 0.147 0.000 3.111 315 N HA 0.091 4.831 4.740 -0.000 0.000 0.302 315 N C -1.562 174.019 175.510 0.118 0.000 1.317 315 N CA 0.177 53.290 53.050 0.106 0.000 1.151 315 N CB 0.852 39.378 38.487 0.064 0.000 1.456 315 N HN -0.126 nan 8.380 nan 0.000 0.547 316 S N -0.960 114.832 115.700 0.153 0.000 2.572 316 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 316 S C -0.805 173.798 174.600 0.006 0.000 1.150 316 S CA -0.855 57.384 58.200 0.064 0.000 0.944 316 S CB 2.091 65.396 63.200 0.174 0.000 1.071 316 S HN 0.110 nan 8.310 nan 0.000 0.479 317 S N 2.062 117.647 115.700 -0.193 0.000 2.498 317 S HA 0.727 5.197 4.470 -0.000 0.000 0.317 317 S C -1.507 172.921 174.600 -0.286 0.000 1.090 317 S CA -0.562 57.590 58.200 -0.081 0.000 1.089 317 S CB -0.033 63.145 63.200 -0.037 0.000 0.997 317 S HN 0.433 nan 8.310 nan 0.000 0.470 318 F N 3.219 123.174 119.950 0.008 0.000 2.308 318 F HA 0.357 4.884 4.527 -0.000 0.000 0.370 318 F C 0.849 176.650 175.800 0.002 0.000 1.100 318 F CA -0.585 57.429 58.000 0.023 0.000 1.108 318 F CB 1.421 40.508 39.000 0.144 0.000 1.293 318 F HN 0.311 nan 8.300 nan 0.000 0.478 319 T N 2.989 117.599 114.554 0.092 0.000 2.795 319 T HA 0.765 5.115 4.350 -0.000 0.000 0.282 319 T C -0.387 174.348 174.700 0.058 0.000 0.980 319 T CA -0.596 61.535 62.100 0.051 0.000 1.012 319 T CB 1.307 70.177 68.868 0.003 0.000 0.936 319 T HN 0.634 nan 8.240 nan 0.000 0.457 320 A N 2.778 125.619 122.820 0.035 0.000 2.353 320 A HA 0.791 5.111 4.320 -0.000 0.000 0.299 320 A C -0.319 177.282 177.584 0.028 0.000 1.089 320 A CA -0.765 51.292 52.037 0.035 0.000 0.736 320 A CB 0.983 19.971 19.000 -0.020 0.000 1.195 320 A HN 0.912 nan 8.150 nan 0.000 0.447 321 V N 0.198 120.151 119.914 0.065 0.000 3.001 321 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 321 V C -0.949 175.208 176.094 0.105 0.000 1.099 321 V CA -0.784 61.552 62.300 0.060 0.000 0.989 321 V CB 1.836 33.676 31.823 0.030 0.000 1.040 321 V HN 0.742 nan 8.190 nan 0.000 0.434 322 V N 4.287 124.255 119.914 0.090 0.000 2.443 322 V HA 0.552 4.672 4.120 -0.000 0.000 0.293 322 V C -0.279 175.887 176.094 0.119 0.000 1.021 322 V CA -0.266 62.099 62.300 0.109 0.000 0.848 322 V CB 1.167 33.034 31.823 0.075 0.000 0.998 322 V HN 0.838 nan 8.190 nan 0.000 0.424 323 L N 3.680 124.994 121.223 0.152 0.000 2.322 323 L HA 0.977 5.317 4.340 -0.000 0.000 0.269 323 L C 1.131 178.078 176.870 0.129 0.000 1.012 323 L CA 0.124 55.041 54.840 0.129 0.000 0.815 323 L CB 1.890 44.012 42.059 0.104 0.000 1.295 323 L HN 0.799 nan 8.230 nan 0.000 0.438 324 G N 0.654 109.540 108.800 0.144 0.000 3.753 324 G HA2 0.262 4.222 3.960 -0.000 0.000 0.196 324 G HA3 0.262 4.222 3.960 -0.000 0.000 0.196 324 G C 0.119 175.202 174.900 0.306 0.000 1.538 324 G CA 0.068 45.264 45.100 0.160 0.000 1.040 324 G HN 1.287 nan 8.290 nan 0.000 0.427 325 G N -0.694 108.256 108.800 0.250 0.000 2.321 325 G HA2 0.521 4.481 3.960 -0.000 0.000 0.298 325 G HA3 0.521 4.481 3.960 -0.000 0.000 0.298 325 G C -0.941 174.001 174.900 0.070 0.000 1.385 325 G CA 0.698 45.931 45.100 0.222 0.000 0.856 325 G HN 1.193 nan 8.290 nan 0.000 0.584 326 D N -0.940 119.459 120.400 -0.002 0.000 2.802 326 D HA 0.273 4.913 4.640 -0.000 0.000 0.229 326 D C 0.204 176.547 176.300 0.070 0.000 1.203 326 D CA 2.757 56.769 54.000 0.020 0.000 0.712 326 D CB -0.861 39.926 40.800 -0.022 0.000 0.973 326 D HN 1.920 nan 8.370 nan 0.000 0.407 327 A N 1.812 124.689 122.820 0.095 0.000 2.401 327 A HA 0.300 4.620 4.320 -0.000 0.000 0.313 327 A C -0.262 177.380 177.584 0.095 0.000 1.013 327 A CA -0.858 51.232 52.037 0.088 0.000 1.034 327 A CB 1.004 20.061 19.000 0.094 0.000 1.324 327 A HN 0.010 nan 8.150 nan 0.000 0.366 328 Q N 1.668 121.514 119.800 0.077 0.000 3.359 328 Q HA -0.147 4.193 4.340 -0.000 0.000 0.378 328 Q C 0.609 176.666 176.000 0.096 0.000 1.043 328 Q CA 1.110 56.959 55.803 0.076 0.000 1.248 328 Q CB 0.160 28.933 28.738 0.058 0.000 0.987 328 Q HN 0.893 nan 8.270 nan 0.000 0.436 329 E N 1.791 122.055 120.200 0.107 0.000 2.459 329 E HA -0.167 4.183 4.350 -0.000 0.000 0.264 329 E C -0.124 176.604 176.600 0.213 0.000 1.055 329 E CA -0.034 56.454 56.400 0.147 0.000 0.957 329 E CB 0.350 30.123 29.700 0.122 0.000 0.952 329 E HN 0.601 nan 8.360 nan 0.000 0.448 330 H N -0.432 118.654 119.070 0.026 0.000 3.612 330 H HA -0.294 4.262 4.556 -0.000 0.000 0.212 330 H C -0.225 175.114 175.328 0.018 0.000 1.041 330 H CA 1.260 57.319 56.048 0.017 0.000 1.205 330 H CB -2.383 27.387 29.762 0.013 0.000 1.159 330 H HN 0.720 nan 8.280 nan 0.000 0.323 331 N N 1.196 119.959 118.700 0.106 0.000 2.267 331 N HA 0.282 5.022 4.740 -0.000 0.000 0.226 331 N C 0.070 175.596 175.510 0.026 0.000 1.314 331 N CA 0.618 53.704 53.050 0.060 0.000 0.887 331 N CB 1.037 39.556 38.487 0.054 0.000 1.120 331 N HN 0.598 nan 8.380 nan 0.000 0.440 332 K N -1.333 119.076 120.400 0.016 0.000 2.870 332 K HA 0.418 4.738 4.320 -0.000 0.000 0.290 332 K C -2.255 174.345 176.600 0.000 0.000 1.070 332 K CA -0.824 55.464 56.287 0.002 0.000 0.843 332 K CB 1.031 33.523 32.500 -0.014 0.000 1.475 332 K HN 0.367 nan 8.250 nan 0.000 0.359 333 V N 1.224 121.137 119.914 -0.003 0.000 3.049 333 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 333 V C -1.272 174.828 176.094 0.010 0.000 1.148 333 V CA -0.813 61.483 62.300 -0.005 0.000 0.990 333 V CB 2.176 33.982 31.823 -0.028 0.000 1.039 333 V HN 0.511 nan 8.190 nan 0.000 0.430 334 V N 2.011 121.936 119.914 0.019 0.000 2.559 334 V HA 0.564 4.684 4.120 -0.000 0.000 0.289 334 V C -0.509 175.621 176.094 0.061 0.000 1.036 334 V CA -0.204 62.124 62.300 0.046 0.000 0.887 334 V CB 1.897 33.739 31.823 0.032 0.000 1.022 334 V HN 1.014 nan 8.190 nan 0.000 0.442 335 T N 3.329 117.945 114.554 0.104 0.000 2.900 335 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 335 T C 0.659 175.473 174.700 0.190 0.000 1.044 335 T CA -0.763 61.389 62.100 0.087 0.000 0.995 335 T CB 2.858 71.722 68.868 -0.007 0.000 1.072 335 T HN 0.511 nan 8.240 nan 0.000 0.473 336 K N 0.389 120.870 120.400 0.136 0.000 2.314 336 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 336 K C 0.241 176.849 176.600 0.014 0.000 1.045 336 K CA 0.341 56.740 56.287 0.187 0.000 0.988 336 K CB 0.237 32.823 32.500 0.144 0.000 0.783 336 K HN 0.548 nan 8.250 nan 0.000 0.484 337 D N -0.042 120.331 120.400 -0.045 0.000 2.380 337 D HA -0.001 4.639 4.640 -0.000 0.000 0.230 337 D C 0.407 176.587 176.300 -0.201 0.000 1.154 337 D CA -0.405 53.528 54.000 -0.111 0.000 0.859 337 D CB 0.425 41.187 40.800 -0.063 0.000 1.045 337 D HN -0.100 nan 8.370 nan 0.000 0.495 338 F N 2.931 122.568 119.950 -0.521 0.000 2.333 338 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 338 F C 1.566 177.189 175.800 -0.295 0.000 1.083 338 F CA 0.994 58.654 58.000 -0.567 0.000 1.395 338 F CB 0.002 38.557 39.000 -0.742 0.000 1.056 338 F HN 0.428 nan 8.300 nan 0.000 0.529 339 D N 0.412 120.697 120.400 -0.192 0.000 2.203 339 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 339 D C 2.114 178.264 176.300 -0.249 0.000 0.997 339 D CA 1.340 55.231 54.000 -0.182 0.000 0.863 339 D CB -0.125 40.614 40.800 -0.101 0.000 0.928 339 D HN 0.465 nan 8.370 nan 0.000 0.458 340 E N -0.413 119.632 120.200 -0.258 0.000 2.107 340 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 340 E C 2.133 178.543 176.600 -0.317 0.000 0.982 340 E CA 0.296 56.561 56.400 -0.225 0.000 0.809 340 E CB 0.180 29.788 29.700 -0.154 0.000 0.756 340 E HN 0.323 nan 8.360 nan 0.000 0.459 341 I N 1.264 121.512 120.570 -0.537 0.000 2.252 341 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 341 I C 2.334 178.095 176.117 -0.593 0.000 1.102 341 I CA 1.223 62.133 61.300 -0.650 0.000 1.385 341 I CB -0.904 36.347 38.000 -1.250 0.000 1.064 341 I HN 0.079 nan 8.210 nan 0.000 0.414 342 R N 0.885 120.993 120.500 -0.652 0.000 2.097 342 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 342 R C 2.323 178.464 176.300 -0.265 0.000 1.135 342 R CA 1.664 57.531 56.100 -0.389 0.000 0.934 342 R CB -0.518 29.626 30.300 -0.259 0.000 0.846 342 R HN 0.270 nan 8.270 nan 0.000 0.431 343 K N 0.623 120.893 120.400 -0.216 0.000 2.127 343 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 343 K C 2.033 178.546 176.600 -0.145 0.000 1.047 343 K CA 1.658 57.856 56.287 -0.150 0.000 0.927 343 K CB -0.097 32.331 32.500 -0.121 0.000 0.716 343 K HN 0.043 nan 8.250 nan 0.000 0.450 344 V N 1.526 121.335 119.914 -0.175 0.000 2.223 344 V HA -0.293 3.827 4.120 -0.000 0.000 0.244 344 V C 2.273 178.269 176.094 -0.164 0.000 1.045 344 V CA 1.891 64.104 62.300 -0.146 0.000 1.000 344 V CB -0.324 31.410 31.823 -0.148 0.000 0.635 344 V HN 0.292 nan 8.190 nan 0.000 0.445 345 I N 0.568 120.982 120.570 -0.260 0.000 2.044 345 I HA -0.400 3.770 4.170 -0.000 0.000 0.234 345 I C 2.744 178.729 176.117 -0.219 0.000 1.031 345 I CA 2.692 63.780 61.300 -0.355 0.000 1.305 345 I CB -0.751 36.852 38.000 -0.661 0.000 1.026 345 I HN 0.445 nan 8.210 nan 0.000 0.392 346 K N 0.605 120.892 120.400 -0.189 0.000 2.034 346 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 346 K C 1.276 177.841 176.600 -0.058 0.000 1.051 346 K CA 2.253 58.479 56.287 -0.102 0.000 0.931 346 K CB -0.805 31.643 32.500 -0.086 0.000 0.715 346 K HN 0.308 nan 8.250 nan 0.000 0.446 347 D N 0.928 121.290 120.400 -0.063 0.000 2.400 347 D HA -0.058 4.582 4.640 -0.000 0.000 0.242 347 D C 0.230 176.525 176.300 -0.009 0.000 1.077 347 D CA 0.552 54.532 54.000 -0.033 0.000 0.943 347 D CB -0.170 40.605 40.800 -0.040 0.000 0.882 347 D HN 0.294 nan 8.370 nan 0.000 0.529 348 N N -0.521 118.176 118.700 -0.005 0.000 2.433 348 N HA 0.190 4.930 4.740 -0.000 0.000 0.270 348 N C 0.588 176.154 175.510 0.092 0.000 1.354 348 N CA -0.088 52.989 53.050 0.045 0.000 0.889 348 N CB 1.326 39.828 38.487 0.024 0.000 1.285 348 N HN 0.014 nan 8.380 nan 0.000 0.503 349 A N -0.401 122.468 122.820 0.083 0.000 1.973 349 A HA 0.144 4.464 4.320 -0.000 0.000 0.210 349 A C 1.105 178.794 177.584 0.174 0.000 1.200 349 A CA 0.684 52.792 52.037 0.118 0.000 0.707 349 A CB -0.260 18.782 19.000 0.070 0.000 0.862 349 A HN 0.137 nan 8.150 nan 0.000 0.461 350 T N 0.676 115.301 114.554 0.118 0.000 2.937 350 T HA 0.324 4.674 4.350 -0.000 0.000 0.316 350 T C -0.587 174.190 174.700 0.128 0.000 1.079 350 T CA 0.662 62.818 62.100 0.093 0.000 1.131 350 T CB 0.195 69.078 68.868 0.026 0.000 1.000 350 T HN 0.483 nan 8.240 nan 0.000 0.549 351 F N 2.105 121.957 119.950 -0.164 0.000 2.828 351 F HA 0.492 5.019 4.527 -0.000 0.000 0.355 351 F C -0.248 175.308 175.800 -0.406 0.000 1.200 351 F CA -1.294 56.412 58.000 -0.490 0.000 1.062 351 F CB 0.970 39.643 39.000 -0.546 0.000 1.351 351 F HN 0.479 nan 8.300 nan 0.000 0.504 352 S N 3.428 118.853 115.700 -0.459 0.000 2.498 352 S HA 0.140 4.610 4.470 -0.000 0.000 0.281 352 S C 1.471 175.711 174.600 -0.601 0.000 1.265 352 S CA 0.452 58.383 58.200 -0.448 0.000 1.071 352 S CB 0.308 63.368 63.200 -0.233 0.000 0.894 352 S HN 0.897 nan 8.310 nan 0.000 0.491 353 T N 3.104 117.263 114.554 -0.659 0.000 3.072 353 T HA 0.066 4.415 4.350 -0.000 0.000 0.266 353 T C 1.329 175.850 174.700 -0.298 0.000 1.127 353 T CA 0.407 62.169 62.100 -0.563 0.000 1.107 353 T CB -0.038 68.571 68.868 -0.431 0.000 0.910 353 T HN 0.496 nan 8.240 nan 0.000 0.513 354 K N 1.359 121.597 120.400 -0.270 0.000 2.141 354 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 354 K C 0.624 177.150 176.600 -0.124 0.000 1.045 354 K CA 0.315 56.483 56.287 -0.198 0.000 0.971 354 K CB -0.525 31.834 32.500 -0.235 0.000 0.795 354 K HN 0.360 nan 8.250 nan 0.000 0.459 355 N N 3.146 121.774 118.700 -0.119 0.000 2.525 355 N HA 0.116 4.856 4.740 -0.000 0.000 0.271 355 N C -2.380 173.092 175.510 -0.064 0.000 1.194 355 N CA -1.245 51.760 53.050 -0.075 0.000 0.964 355 N CB -0.100 38.341 38.487 -0.076 0.000 1.126 355 N HN 0.073 nan 8.380 nan 0.000 0.452 356 P HA 0.034 nan 4.420 nan 0.000 0.264 356 P C -1.123 176.040 177.300 -0.229 0.000 1.183 356 P CA -0.092 62.996 63.100 -0.021 0.000 0.763 356 P CB 0.410 32.205 31.700 0.159 0.000 0.807 357 A N 4.310 127.156 122.820 0.043 0.000 2.304 357 A HA 0.556 4.876 4.320 -0.000 0.000 0.323 357 A C -0.698 177.082 177.584 0.327 0.000 1.195 357 A CA -0.736 51.409 52.037 0.180 0.000 0.826 357 A CB 0.469 19.816 19.000 0.578 0.000 1.184 357 A HN 0.535 nan 8.150 nan 0.000 0.496 358 Y N 2.792 123.283 120.300 0.319 0.000 2.419 358 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 358 Y C -1.770 174.157 175.900 0.044 0.000 1.162 358 Y CA -2.767 55.477 58.100 0.241 0.000 1.174 358 Y CB 1.593 40.141 38.460 0.147 0.000 1.228 358 Y HN 0.509 nan 8.280 nan 0.000 0.473 359 P HA 0.017 nan 4.420 nan 0.000 0.268 359 P C 0.060 177.214 177.300 -0.244 0.000 1.205 359 P CA 0.584 63.381 63.100 -0.506 0.000 0.771 359 P CB 1.162 32.650 31.700 -0.353 0.000 0.858 360 I N -0.956 119.440 120.570 -0.290 0.000 5.046 360 I HA 0.293 4.463 4.170 -0.000 0.000 0.341 360 I C 0.154 176.209 176.117 -0.104 0.000 1.257 360 I CA -0.150 61.063 61.300 -0.145 0.000 1.421 360 I CB 0.762 38.678 38.000 -0.139 0.000 1.495 360 I HN 0.281 nan 8.210 nan 0.000 0.518 361 S N 0.712 116.329 115.700 -0.138 0.000 2.564 361 S HA 0.774 5.244 4.470 -0.000 0.000 0.274 361 S C -1.433 173.182 174.600 0.025 0.000 1.124 361 S CA -0.380 57.785 58.200 -0.058 0.000 0.869 361 S CB 1.863 64.995 63.200 -0.114 0.000 1.105 361 S HN 0.428 nan 8.310 nan 0.000 0.472 362 Y N -0.450 119.760 120.300 -0.150 0.000 2.641 362 Y HA 0.698 5.248 4.550 -0.000 0.000 0.333 362 Y C -1.183 174.646 175.900 -0.117 0.000 1.174 362 Y CA -0.679 57.341 58.100 -0.132 0.000 1.057 362 Y CB 1.167 39.547 38.460 -0.135 0.000 1.322 362 Y HN 0.683 nan 8.280 nan 0.000 0.457 363 T N 0.474 114.942 114.554 -0.144 0.000 2.965 363 T HA 0.584 4.934 4.350 -0.000 0.000 0.306 363 T C -0.398 174.243 174.700 -0.098 0.000 0.991 363 T CA -0.212 61.740 62.100 -0.246 0.000 1.001 363 T CB 0.797 69.562 68.868 -0.170 0.000 0.984 363 T HN 1.155 nan 8.240 nan 0.000 0.446 364 S N 2.496 118.114 115.700 -0.137 0.000 2.694 364 S HA 0.894 5.364 4.470 -0.000 0.000 0.278 364 S C -0.280 174.191 174.600 -0.215 0.000 1.152 364 S CA -0.695 57.449 58.200 -0.093 0.000 1.010 364 S CB 0.989 64.158 63.200 -0.052 0.000 1.104 364 S HN 0.874 nan 8.310 nan 0.000 0.547 365 V N 0.431 120.211 119.914 -0.223 0.000 3.012 365 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 365 V C -1.309 174.649 176.094 -0.228 0.000 1.166 365 V CA -0.893 61.248 62.300 -0.265 0.000 0.974 365 V CB 1.677 33.452 31.823 -0.079 0.000 1.040 365 V HN 0.862 nan 8.190 nan 0.000 0.428 366 F N 3.319 123.308 119.950 0.064 0.000 2.506 366 F HA 0.279 4.806 4.527 -0.000 0.000 0.371 366 F C 1.522 177.386 175.800 0.106 0.000 1.078 366 F CA -0.170 57.890 58.000 0.099 0.000 1.195 366 F CB 0.166 39.283 39.000 0.195 0.000 1.099 366 F HN 0.366 nan 8.300 nan 0.000 0.548 367 L N 2.666 124.040 121.223 0.252 0.000 1.989 367 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 367 L C 2.635 179.634 176.870 0.215 0.000 1.071 367 L CA 1.564 56.525 54.840 0.202 0.000 0.749 367 L CB -0.485 41.706 42.059 0.220 0.000 0.890 367 L HN 0.676 nan 8.230 nan 0.000 0.431 368 K N 0.540 121.092 120.400 0.254 0.000 1.990 368 K HA -0.283 4.037 4.320 -0.000 0.000 0.225 368 K C 1.559 178.253 176.600 0.157 0.000 1.053 368 K CA 2.425 58.834 56.287 0.205 0.000 0.982 368 K CB -0.315 32.334 32.500 0.248 0.000 0.734 368 K HN 0.455 nan 8.250 nan 0.000 0.448 369 D N -0.487 120.018 120.400 0.174 0.000 2.328 369 D HA -0.098 4.542 4.640 -0.000 0.000 0.226 369 D C 0.005 176.398 176.300 0.154 0.000 1.066 369 D CA 0.173 54.244 54.000 0.118 0.000 0.861 369 D CB -0.483 40.345 40.800 0.048 0.000 0.912 369 D HN 0.352 nan 8.370 nan 0.000 0.521 370 N N 0.138 118.954 118.700 0.193 0.000 2.661 370 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 370 N C -0.452 175.161 175.510 0.171 0.000 1.142 370 N CA 1.028 54.173 53.050 0.157 0.000 0.727 370 N CB -1.064 37.484 38.487 0.101 0.000 1.099 370 N HN 0.524 nan 8.380 nan 0.000 0.558 371 S N -0.677 115.191 115.700 0.280 0.000 2.586 371 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 371 S C 0.595 175.369 174.600 0.289 0.000 1.281 371 S CA -0.705 57.666 58.200 0.285 0.000 1.035 371 S CB 2.114 65.493 63.200 0.299 0.000 0.962 371 S HN 0.070 nan 8.310 nan 0.000 0.512 372 V N 3.318 123.319 119.914 0.145 0.000 2.493 372 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 372 V C 1.092 177.197 176.094 0.019 0.000 1.016 372 V CA 0.139 62.448 62.300 0.014 0.000 1.097 372 V CB -0.523 31.302 31.823 0.003 0.000 0.947 372 V HN 1.059 nan 8.190 nan 0.000 0.479 373 A N 5.117 127.713 122.820 -0.373 0.000 2.409 373 A HA 0.708 5.028 4.320 -0.000 0.000 0.267 373 A C 0.421 177.903 177.584 -0.171 0.000 1.127 373 A CA 0.203 51.898 52.037 -0.569 0.000 0.795 373 A CB 0.300 18.605 19.000 -1.157 0.000 1.061 373 A HN 1.321 nan 8.150 nan 0.000 0.502 374 A N 2.601 125.430 122.820 0.014 0.000 2.355 374 A HA 0.689 5.009 4.320 -0.000 0.000 0.324 374 A C -0.261 177.178 177.584 -0.241 0.000 1.117 374 A CA -0.517 51.438 52.037 -0.137 0.000 0.785 374 A CB 1.075 19.986 19.000 -0.148 0.000 1.254 374 A HN 1.012 nan 8.150 nan 0.000 0.453 375 V N 2.018 121.760 119.914 -0.286 0.000 2.743 375 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 375 V C -0.145 175.712 176.094 -0.395 0.000 1.057 375 V CA -0.505 61.650 62.300 -0.241 0.000 1.006 375 V CB 1.207 32.943 31.823 -0.145 0.000 1.024 375 V HN 0.845 nan 8.190 nan 0.000 0.473 376 H N 2.522 121.602 119.070 0.016 0.000 2.530 376 H HA 0.338 4.894 4.556 -0.000 0.000 0.246 376 H C -0.590 174.745 175.328 0.012 0.000 1.346 376 H CA -0.638 55.421 56.048 0.018 0.000 1.424 376 H CB 0.454 30.233 29.762 0.029 0.000 1.445 376 H HN 0.661 nan 8.280 nan 0.000 0.511 377 N N 2.292 121.037 118.700 0.076 0.000 2.442 377 N HA 0.157 4.897 4.740 -0.000 0.000 0.265 377 N C -0.243 175.312 175.510 0.074 0.000 1.138 377 N CA 0.151 53.233 53.050 0.052 0.000 0.956 377 N CB 1.291 39.786 38.487 0.014 0.000 1.067 377 N HN 0.336 nan 8.380 nan 0.000 0.474 378 K N 1.250 121.692 120.400 0.070 0.000 2.578 378 K HA 0.542 4.862 4.320 -0.000 0.000 0.250 378 K C -1.380 175.262 176.600 0.070 0.000 0.955 378 K CA -0.543 55.787 56.287 0.072 0.000 0.825 378 K CB 1.689 34.227 32.500 0.063 0.000 1.151 378 K HN 0.493 nan 8.250 nan 0.000 0.432 379 T N 1.715 116.325 114.554 0.094 0.000 2.942 379 T HA 0.309 4.659 4.350 -0.000 0.000 0.327 379 T C -1.954 172.856 174.700 0.183 0.000 1.360 379 T CA -0.759 61.409 62.100 0.114 0.000 1.055 379 T CB 1.182 70.110 68.868 0.100 0.000 1.261 379 T HN 0.393 nan 8.240 nan 0.000 0.485 380 D N 2.591 123.086 120.400 0.158 0.000 2.192 380 D HA 0.637 5.277 4.640 -0.000 0.000 0.246 380 D C -0.747 175.682 176.300 0.216 0.000 1.042 380 D CA 0.228 54.315 54.000 0.144 0.000 0.847 380 D CB 1.002 41.837 40.800 0.059 0.000 1.186 380 D HN 0.587 nan 8.370 nan 0.000 0.461 381 Y N -0.837 119.506 120.300 0.071 0.000 2.644 381 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 381 Y C -1.122 174.800 175.900 0.037 0.000 1.119 381 Y CA -1.350 56.795 58.100 0.075 0.000 1.060 381 Y CB 0.823 39.349 38.460 0.109 0.000 1.294 381 Y HN 0.162 nan 8.280 nan 0.000 0.472 382 I N 2.002 122.613 120.570 0.069 0.000 2.385 382 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 382 I C -0.300 175.648 176.117 -0.283 0.000 0.988 382 I CA -0.656 60.534 61.300 -0.184 0.000 1.265 382 I CB 1.665 39.552 38.000 -0.190 0.000 1.388 382 I HN 0.730 nan 8.210 nan 0.000 0.480 383 E N 5.397 125.294 120.200 -0.506 0.000 2.035 383 E HA 0.225 4.575 4.350 -0.000 0.000 0.271 383 E C -0.912 175.270 176.600 -0.696 0.000 0.953 383 E CA -0.530 55.382 56.400 -0.814 0.000 0.777 383 E CB 0.908 30.362 29.700 -0.409 0.000 1.104 383 E HN 0.542 nan 8.360 nan 0.000 0.408 384 T N 3.515 117.582 114.554 -0.811 0.000 2.888 384 T HA 0.166 4.516 4.350 -0.000 0.000 0.301 384 T C -0.109 174.450 174.700 -0.235 0.000 1.001 384 T CA 0.191 62.062 62.100 -0.383 0.000 1.147 384 T CB 0.797 69.541 68.868 -0.206 0.000 0.931 384 T HN 0.598 nan 8.240 nan 0.000 0.541 385 T N -0.075 114.369 114.554 -0.184 0.000 2.912 385 T HA 0.792 5.142 4.350 -0.000 0.000 0.299 385 T C -0.603 174.024 174.700 -0.121 0.000 1.052 385 T CA -0.919 61.107 62.100 -0.123 0.000 0.996 385 T CB 1.840 70.638 68.868 -0.118 0.000 1.070 385 T HN 0.670 nan 8.240 nan 0.000 0.465 386 S N 0.965 116.605 115.700 -0.101 0.000 2.611 386 S HA 0.873 5.343 4.470 -0.000 0.000 0.268 386 S C -1.251 173.280 174.600 -0.116 0.000 1.156 386 S CA -0.868 57.265 58.200 -0.112 0.000 0.817 386 S CB 1.676 64.803 63.200 -0.120 0.000 1.122 386 S HN 1.079 nan 8.310 nan 0.000 0.466 387 T N 0.936 115.405 114.554 -0.142 0.000 2.889 387 T HA 0.555 4.905 4.350 -0.000 0.000 0.315 387 T C -1.687 172.812 174.700 -0.335 0.000 1.291 387 T CA -0.901 61.061 62.100 -0.230 0.000 1.028 387 T CB 1.755 70.475 68.868 -0.245 0.000 1.235 387 T HN 0.740 nan 8.240 nan 0.000 0.491 388 E N 0.487 120.437 120.200 -0.418 0.000 2.235 388 E HA 0.589 4.939 4.350 -0.000 0.000 0.265 388 E C -1.445 174.825 176.600 -0.551 0.000 0.940 388 E CA -0.929 55.267 56.400 -0.341 0.000 0.819 388 E CB 1.910 31.515 29.700 -0.159 0.000 1.206 388 E HN 0.560 nan 8.360 nan 0.000 0.409 389 Y N 0.089 120.445 120.300 0.094 0.000 2.373 389 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 389 Y C 0.041 175.995 175.900 0.089 0.000 0.979 389 Y CA -0.827 57.342 58.100 0.115 0.000 1.080 389 Y CB 2.333 40.920 38.460 0.211 0.000 1.190 389 Y HN 0.356 nan 8.280 nan 0.000 0.446 390 S N 3.567 119.371 115.700 0.173 0.000 2.480 390 S HA 0.422 4.892 4.470 -0.000 0.000 0.286 390 S C -0.257 174.393 174.600 0.083 0.000 1.180 390 S CA -0.798 57.462 58.200 0.100 0.000 1.075 390 S CB 0.315 63.543 63.200 0.047 0.000 0.996 390 S HN 0.645 nan 8.310 nan 0.000 0.487 391 K N 2.108 122.542 120.400 0.058 0.000 2.188 391 K HA 0.507 4.827 4.320 -0.000 0.000 0.246 391 K C 0.545 177.134 176.600 -0.018 0.000 1.026 391 K CA 0.244 56.539 56.287 0.014 0.000 0.871 391 K CB 0.204 32.708 32.500 0.007 0.000 1.042 391 K HN 0.753 nan 8.250 nan 0.000 0.509 392 G N -0.060 108.704 108.800 -0.060 0.000 2.646 392 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 392 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 392 G C -1.907 172.919 174.900 -0.123 0.000 1.445 392 G CA -0.904 44.150 45.100 -0.078 0.000 0.814 392 G HN 0.533 nan 8.290 nan 0.000 0.495 393 K N -0.397 119.930 120.400 -0.123 0.000 2.426 393 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 393 K C -1.215 175.282 176.600 -0.172 0.000 0.941 393 K CA -0.989 55.198 56.287 -0.167 0.000 0.808 393 K CB 2.650 35.065 32.500 -0.141 0.000 1.265 393 K HN 0.366 nan 8.250 nan 0.000 0.432 394 I N 2.391 122.817 120.570 -0.240 0.000 2.336 394 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 394 I C -1.060 174.894 176.117 -0.272 0.000 0.991 394 I CA -1.058 60.103 61.300 -0.231 0.000 1.227 394 I CB 1.501 39.336 38.000 -0.276 0.000 1.366 394 I HN 0.654 nan 8.210 nan 0.000 0.466 395 N N 7.411 125.987 118.700 -0.206 0.000 2.392 395 N HA 0.631 5.371 4.740 -0.000 0.000 0.283 395 N C -1.268 174.111 175.510 -0.218 0.000 1.003 395 N CA -0.616 52.302 53.050 -0.221 0.000 0.892 395 N CB 1.718 40.120 38.487 -0.142 0.000 1.193 395 N HN 0.407 nan 8.380 nan 0.000 0.487 396 L N 1.027 122.057 121.223 -0.321 0.000 2.313 396 L HA 0.455 4.795 4.340 -0.000 0.000 0.283 396 L C -0.567 176.196 176.870 -0.178 0.000 1.013 396 L CA -0.730 53.929 54.840 -0.302 0.000 0.816 396 L CB 1.323 42.955 42.059 -0.712 0.000 1.236 396 L HN 0.495 nan 8.230 nan 0.000 0.419 397 D N 1.205 121.591 120.400 -0.024 0.000 2.461 397 D HA 0.114 4.753 4.640 -0.000 0.000 0.240 397 D C -0.323 176.028 176.300 0.085 0.000 1.094 397 D CA -0.353 53.612 54.000 -0.059 0.000 0.868 397 D CB 0.701 41.460 40.800 -0.068 0.000 1.062 397 D HN 0.386 nan 8.370 nan 0.000 0.530 398 H N 2.068 121.110 119.070 -0.047 0.000 2.595 398 H HA 0.212 4.768 4.556 -0.000 0.000 0.264 398 H C -0.017 175.266 175.328 -0.075 0.000 1.503 398 H CA -0.441 55.657 56.048 0.082 0.000 1.142 398 H CB -0.408 29.536 29.762 0.303 0.000 1.554 398 H HN 0.071 nan 8.280 nan 0.000 0.501 399 S N -0.423 115.179 115.700 -0.163 0.000 3.456 399 S HA 0.284 4.754 4.470 -0.000 0.000 0.229 399 S C 0.891 175.407 174.600 -0.141 0.000 1.416 399 S CA -0.272 57.830 58.200 -0.165 0.000 1.197 399 S CB -0.268 62.887 63.200 -0.076 0.000 1.201 399 S HN 0.539 nan 8.310 nan 0.000 0.479 400 G N 0.063 108.601 108.800 -0.437 0.000 2.389 400 G HA2 0.596 4.556 3.960 -0.000 0.000 0.328 400 G HA3 0.596 4.556 3.960 -0.000 0.000 0.328 400 G C 0.263 174.679 174.900 -0.806 0.000 1.133 400 G CA -0.920 43.770 45.100 -0.683 0.000 0.891 400 G HN 0.601 nan 8.290 nan 0.000 0.485 401 A N 1.608 124.064 122.820 -0.607 0.000 2.728 401 A HA 0.598 4.918 4.320 -0.000 0.000 0.258 401 A C -0.171 177.334 177.584 -0.132 0.000 1.454 401 A CA -0.155 51.737 52.037 -0.242 0.000 1.146 401 A CB -1.216 17.793 19.000 0.014 0.000 0.985 401 A HN 1.089 nan 8.150 nan 0.000 0.603 402 Y N -5.458 114.834 120.300 -0.012 0.000 2.895 402 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 402 Y C -0.830 175.124 175.900 0.089 0.000 1.363 402 Y CA -1.707 56.400 58.100 0.012 0.000 1.085 402 Y CB 0.346 38.802 38.460 -0.007 0.000 1.500 402 Y HN -0.153 nan 8.280 nan 0.000 0.442 403 V N 1.250 121.347 119.914 0.306 0.000 2.617 403 V HA 0.919 5.039 4.120 -0.000 0.000 0.298 403 V C 0.015 176.243 176.094 0.224 0.000 1.048 403 V CA 0.098 62.544 62.300 0.243 0.000 0.964 403 V CB 0.903 32.761 31.823 0.058 0.000 1.004 403 V HN 1.174 nan 8.190 nan 0.000 0.466 404 A N 3.799 126.663 122.820 0.073 0.000 2.606 404 A HA 0.817 5.137 4.320 -0.000 0.000 0.293 404 A C -1.275 176.248 177.584 -0.101 0.000 1.082 404 A CA -0.740 51.230 52.037 -0.112 0.000 0.685 404 A CB 1.955 20.809 19.000 -0.242 0.000 1.284 404 A HN 0.714 nan 8.150 nan 0.000 0.408 405 Q N 0.105 119.905 119.800 0.001 0.000 2.397 405 Q HA 0.673 5.013 4.340 -0.000 0.000 0.275 405 Q C -1.599 174.535 176.000 0.223 0.000 1.090 405 Q CA -0.443 55.494 55.803 0.223 0.000 0.809 405 Q CB 2.331 31.282 28.738 0.356 0.000 1.362 405 Q HN 0.611 nan 8.270 nan 0.000 0.431 406 F N 0.470 120.580 119.950 0.267 0.000 2.525 406 F HA 0.441 4.967 4.527 -0.000 0.000 0.346 406 F C 0.331 176.246 175.800 0.191 0.000 1.072 406 F CA -0.755 57.419 58.000 0.290 0.000 1.033 406 F CB 1.167 40.335 39.000 0.280 0.000 1.324 406 F HN 0.397 nan 8.300 nan 0.000 0.491 407 E N 1.183 121.646 120.200 0.439 0.000 2.759 407 E HA 0.341 4.691 4.350 -0.000 0.000 0.318 407 E C -2.163 174.616 176.600 0.298 0.000 1.093 407 E CA -0.079 56.456 56.400 0.224 0.000 0.762 407 E CB 1.370 31.231 29.700 0.268 0.000 1.543 407 E HN 0.379 nan 8.360 nan 0.000 0.381 408 V N 2.327 122.423 119.914 0.303 0.000 2.370 408 V HA 0.766 4.886 4.120 -0.000 0.000 0.279 408 V C 0.042 176.366 176.094 0.383 0.000 1.029 408 V CA -0.326 62.153 62.300 0.299 0.000 0.870 408 V CB 1.069 33.013 31.823 0.200 0.000 0.984 408 V HN 0.633 nan 8.190 nan 0.000 0.451 409 A N 5.542 128.601 122.820 0.398 0.000 2.486 409 A HA 0.955 5.275 4.320 -0.000 0.000 0.300 409 A C -1.104 176.776 177.584 0.494 0.000 1.048 409 A CA -0.678 51.624 52.037 0.441 0.000 0.696 409 A CB 1.461 20.687 19.000 0.376 0.000 1.278 409 A HN 1.118 nan 8.150 nan 0.000 0.405 410 W N 0.648 121.888 121.300 -0.100 0.000 3.307 410 W HA 0.852 5.512 4.660 -0.000 0.000 0.376 410 W C -1.708 174.721 176.519 -0.149 0.000 1.113 410 W CA -0.723 56.575 57.345 -0.079 0.000 1.087 410 W CB 0.936 30.344 29.460 -0.086 0.000 1.511 410 W HN 0.444 nan 8.180 nan 0.000 0.604 411 D N 0.754 121.125 120.400 -0.050 0.000 2.934 411 D HA 0.218 4.858 4.640 -0.000 0.000 0.230 411 D C -1.227 174.974 176.300 -0.166 0.000 1.204 411 D CA -0.619 53.254 54.000 -0.213 0.000 0.873 411 D CB 2.349 43.118 40.800 -0.052 0.000 1.645 411 D HN 0.363 nan 8.370 nan 0.000 0.502 412 E N 0.552 120.596 120.200 -0.261 0.000 2.216 412 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 412 E C -0.660 175.808 176.600 -0.221 0.000 0.997 412 E CA -0.837 55.443 56.400 -0.201 0.000 0.817 412 E CB 3.015 32.596 29.700 -0.198 0.000 1.096 412 E HN 0.082 nan 8.360 nan 0.000 0.393 413 V N 2.413 122.155 119.914 -0.287 0.000 2.547 413 V HA 0.553 4.673 4.120 -0.000 0.000 0.299 413 V C -0.687 175.274 176.094 -0.222 0.000 1.040 413 V CA -0.068 62.061 62.300 -0.284 0.000 0.913 413 V CB 1.588 33.248 31.823 -0.273 0.000 0.992 413 V HN 0.851 nan 8.190 nan 0.000 0.449 414 S N 4.995 120.548 115.700 -0.245 0.000 2.638 414 S HA 0.768 5.238 4.470 -0.000 0.000 0.274 414 S C -1.701 172.719 174.600 -0.301 0.000 1.157 414 S CA -0.725 57.453 58.200 -0.036 0.000 0.826 414 S CB 1.669 64.878 63.200 0.015 0.000 1.139 414 S HN 0.607 nan 8.310 nan 0.000 0.474 415 Y N 1.095 121.455 120.300 0.101 0.000 2.361 415 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 415 Y C 0.079 176.006 175.900 0.045 0.000 0.965 415 Y CA -1.000 57.139 58.100 0.064 0.000 1.091 415 Y CB 1.123 39.618 38.460 0.058 0.000 1.182 415 Y HN 0.860 nan 8.280 nan 0.000 0.450 416 D N 1.082 121.578 120.400 0.160 0.000 2.380 416 D HA 0.062 4.701 4.640 -0.000 0.000 0.254 416 D C 0.454 176.818 176.300 0.105 0.000 1.288 416 D CA -0.375 53.686 54.000 0.101 0.000 1.008 416 D CB 0.781 41.618 40.800 0.061 0.000 1.099 416 D HN 0.500 nan 8.370 nan 0.000 0.537 417 K N -0.926 119.516 120.400 0.071 0.000 2.442 417 K HA -0.071 4.249 4.320 -0.000 0.000 0.198 417 K C 0.990 177.628 176.600 0.063 0.000 1.042 417 K CA 0.785 57.108 56.287 0.061 0.000 0.958 417 K CB 0.097 32.622 32.500 0.041 0.000 0.766 417 K HN 0.369 nan 8.250 nan 0.000 0.474 418 E N -0.652 119.590 120.200 0.069 0.000 2.472 418 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 418 E C 1.024 177.679 176.600 0.092 0.000 1.033 418 E CA 0.458 56.899 56.400 0.067 0.000 0.886 418 E CB 0.767 30.499 29.700 0.052 0.000 0.944 418 E HN 0.389 nan 8.360 nan 0.000 0.492 419 G N 2.049 110.921 108.800 0.120 0.000 2.137 419 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.237 419 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.237 419 G C 0.063 175.099 174.900 0.227 0.000 1.002 419 G CA -0.021 45.166 45.100 0.145 0.000 0.702 419 G HN 0.146 nan 8.290 nan 0.000 0.515 420 N N 0.473 119.293 118.700 0.201 0.000 2.495 420 N HA 0.395 5.135 4.740 -0.000 0.000 0.280 420 N C 0.284 175.867 175.510 0.122 0.000 1.168 420 N CA -0.349 52.797 53.050 0.161 0.000 0.978 420 N CB 0.863 39.394 38.487 0.073 0.000 1.191 420 N HN 0.486 nan 8.380 nan 0.000 0.497 421 E N 0.050 120.244 120.200 -0.010 0.000 2.374 421 E HA 0.346 4.696 4.350 -0.000 0.000 0.260 421 E C -0.731 175.748 176.600 -0.201 0.000 1.101 421 E CA -0.339 55.883 56.400 -0.297 0.000 0.907 421 E CB 1.055 30.633 29.700 -0.202 0.000 1.014 421 E HN 0.151 nan 8.360 nan 0.000 0.427 422 V N 3.679 123.437 119.914 -0.259 0.000 2.501 422 V HA 0.142 4.262 4.120 -0.000 0.000 0.277 422 V C -0.558 175.441 176.094 -0.159 0.000 1.004 422 V CA -0.536 61.673 62.300 -0.152 0.000 0.862 422 V CB 0.740 32.497 31.823 -0.109 0.000 1.035 422 V HN 0.525 nan 8.190 nan 0.000 0.448 423 L N 3.705 124.853 121.223 -0.125 0.000 2.407 423 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 423 L C 0.608 177.418 176.870 -0.100 0.000 1.110 423 L CA 0.387 55.157 54.840 -0.115 0.000 0.863 423 L CB 0.687 42.697 42.059 -0.082 0.000 1.207 423 L HN 0.531 nan 8.230 nan 0.000 0.454 424 T N 1.759 116.233 114.554 -0.132 0.000 2.728 424 T HA 0.132 4.482 4.350 -0.000 0.000 0.296 424 T C -0.210 174.373 174.700 -0.194 0.000 0.940 424 T CA -0.246 61.771 62.100 -0.139 0.000 1.013 424 T CB 0.152 68.927 68.868 -0.156 0.000 0.912 424 T HN 0.358 nan 8.240 nan 0.000 0.484 425 H N 3.463 122.397 119.070 -0.227 0.000 2.690 425 H HA 0.432 4.988 4.556 -0.000 0.000 0.314 425 H C -0.155 174.932 175.328 -0.402 0.000 1.069 425 H CA 0.135 56.013 56.048 -0.283 0.000 1.436 425 H CB 0.329 29.977 29.762 -0.190 0.000 1.462 425 H HN 0.411 nan 8.280 nan 0.000 0.511 426 K N 3.251 122.836 120.400 -1.359 0.000 2.371 426 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 426 K C -0.959 174.720 176.600 -1.536 0.000 0.934 426 K CA -0.919 54.546 56.287 -1.370 0.000 0.798 426 K CB 1.998 33.611 32.500 -1.480 0.000 1.204 426 K HN 0.785 nan 8.250 nan 0.000 0.427 427 T N -2.147 111.944 114.554 -0.772 0.000 2.916 427 T HA 0.400 4.750 4.350 -0.000 0.000 0.292 427 T C -1.140 173.677 174.700 0.195 0.000 1.055 427 T CA -0.872 61.128 62.100 -0.167 0.000 1.009 427 T CB 0.861 69.687 68.868 -0.071 0.000 1.118 427 T HN 0.581 nan 8.240 nan 0.000 0.497 428 W N 2.143 123.592 121.300 0.250 0.000 2.238 428 W HA 0.343 5.003 4.660 -0.000 0.000 0.321 428 W C 0.337 176.855 176.519 -0.001 0.000 1.293 428 W CA -0.651 56.787 57.345 0.155 0.000 1.204 428 W CB 0.209 29.715 29.460 0.076 0.000 1.167 428 W HN 0.756 nan 8.180 nan 0.000 0.553 429 D N 3.018 123.113 120.400 -0.508 0.000 2.378 429 D HA -0.059 4.581 4.640 -0.000 0.000 0.222 429 D C 1.909 177.620 176.300 -0.982 0.000 0.980 429 D CA 1.188 54.838 54.000 -0.583 0.000 0.907 429 D CB -0.122 40.475 40.800 -0.338 0.000 0.899 429 D HN 0.680 nan 8.370 nan 0.000 0.527 430 G N 0.121 107.668 108.800 -2.088 0.000 2.985 430 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 430 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 430 G C 0.815 175.141 174.900 -0.956 0.000 1.165 430 G CA -0.340 43.537 45.100 -2.038 0.000 0.776 430 G HN 0.095 nan 8.290 nan 0.000 0.541 431 N N 0.873 119.149 118.700 -0.705 0.000 2.345 431 N HA -0.039 4.700 4.740 -0.000 0.000 0.243 431 N C -0.079 175.047 175.510 -0.640 0.000 1.246 431 N CA 0.335 52.981 53.050 -0.674 0.000 0.863 431 N CB -0.234 37.556 38.487 -1.162 0.000 1.096 431 N HN 0.469 nan 8.380 nan 0.000 0.446 432 Y N -1.597 118.568 120.300 -0.225 0.000 3.027 432 Y HA -0.298 4.252 4.550 -0.000 0.000 0.195 432 Y C -0.088 175.771 175.900 -0.068 0.000 1.381 432 Y CA -0.034 57.933 58.100 -0.222 0.000 1.015 432 Y CB -2.032 36.247 38.460 -0.302 0.000 1.329 432 Y HN 0.445 nan 8.280 nan 0.000 0.462 433 Q N 0.288 120.150 119.800 0.104 0.000 2.280 433 Q HA 0.239 4.579 4.340 -0.000 0.000 0.259 433 Q C -1.002 175.051 176.000 0.088 0.000 0.964 433 Q CA -1.061 54.778 55.803 0.060 0.000 0.844 433 Q CB 1.889 30.592 28.738 -0.058 0.000 1.334 433 Q HN 0.254 nan 8.270 nan 0.000 0.423 434 D N 2.808 123.248 120.400 0.066 0.000 2.571 434 D HA 0.001 4.641 4.640 -0.000 0.000 0.231 434 D C -0.430 175.879 176.300 0.014 0.000 1.133 434 D CA 0.944 54.969 54.000 0.041 0.000 0.862 434 D CB 0.609 41.424 40.800 0.025 0.000 1.179 434 D HN -0.054 nan 8.370 nan 0.000 0.474 435 K N 1.520 121.949 120.400 0.048 0.000 2.482 435 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 435 K C -0.360 176.429 176.600 0.316 0.000 0.936 435 K CA -0.709 55.617 56.287 0.065 0.000 0.791 435 K CB 1.713 34.294 32.500 0.135 0.000 1.213 435 K HN 0.538 nan 8.250 nan 0.000 0.428 436 T N -1.929 112.795 114.554 0.283 0.000 2.910 436 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 436 T C 0.289 175.037 174.700 0.080 0.000 0.989 436 T CA -0.915 61.311 62.100 0.210 0.000 0.968 436 T CB 1.033 69.953 68.868 0.086 0.000 1.135 436 T HN 0.532 nan 8.240 nan 0.000 0.562 437 A N 2.066 124.815 122.820 -0.117 0.000 2.538 437 A HA 0.035 4.354 4.320 -0.000 0.000 0.282 437 A C 0.752 178.344 177.584 0.015 0.000 0.945 437 A CA 0.702 52.639 52.037 -0.168 0.000 1.041 437 A CB -1.782 17.180 19.000 -0.063 0.000 0.791 437 A HN 1.308 nan 8.150 nan 0.000 0.445 438 H N 0.368 119.346 119.070 -0.153 0.000 3.018 438 H HA -0.217 4.339 4.556 -0.000 0.000 0.285 438 H C -0.658 174.799 175.328 0.214 0.000 0.803 438 H CA 1.826 57.898 56.048 0.041 0.000 0.895 438 H CB -0.917 28.858 29.762 0.021 0.000 1.523 438 H HN 0.805 nan 8.280 nan 0.000 0.305 439 Y N 2.635 123.162 120.300 0.379 0.000 2.654 439 Y HA 0.545 5.095 4.550 -0.000 0.000 0.327 439 Y C -0.263 175.822 175.900 0.309 0.000 1.122 439 Y CA -0.149 58.150 58.100 0.331 0.000 1.227 439 Y CB 1.785 40.432 38.460 0.312 0.000 1.370 439 Y HN 0.584 nan 8.280 nan 0.000 0.528 440 S N 1.322 116.734 115.700 -0.481 0.000 2.563 440 S HA 0.627 5.096 4.470 -0.000 0.000 0.279 440 S C -1.576 172.575 174.600 -0.749 0.000 1.155 440 S CA -0.310 57.632 58.200 -0.430 0.000 0.928 440 S CB 1.642 64.804 63.200 -0.065 0.000 1.107 440 S HN 0.802 nan 8.310 nan 0.000 0.462 441 T N 2.170 116.362 114.554 -0.603 0.000 2.770 441 T HA 0.488 4.838 4.350 -0.000 0.000 0.323 441 T C -1.554 172.886 174.700 -0.434 0.000 1.683 441 T CA -0.509 61.296 62.100 -0.491 0.000 1.024 441 T CB 1.254 69.769 68.868 -0.589 0.000 1.557 441 T HN 0.554 nan 8.240 nan 0.000 0.494 442 V N 1.643 121.344 119.914 -0.355 0.000 3.074 442 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 442 V C -0.921 174.938 176.094 -0.391 0.000 1.117 442 V CA -0.947 61.156 62.300 -0.329 0.000 1.014 442 V CB 2.136 33.834 31.823 -0.207 0.000 1.057 442 V HN 0.796 nan 8.190 nan 0.000 0.438 443 I N 2.270 122.605 120.570 -0.392 0.000 2.542 443 I HA 0.317 4.487 4.170 -0.000 0.000 0.278 443 I C -2.774 173.151 176.117 -0.321 0.000 1.069 443 I CA -1.594 59.457 61.300 -0.415 0.000 1.100 443 I CB 2.031 39.653 38.000 -0.631 0.000 1.204 443 I HN 0.404 nan 8.210 nan 0.000 0.470 444 P HA 0.106 nan 4.420 nan 0.000 0.258 444 P C -0.625 176.571 177.300 -0.174 0.000 1.214 444 P CA 0.399 63.412 63.100 -0.146 0.000 0.872 444 P CB 0.196 31.859 31.700 -0.062 0.000 0.890 445 L N 3.611 124.694 121.223 -0.233 0.000 2.289 445 L HA 0.267 4.606 4.340 -0.000 0.000 0.285 445 L C 0.993 177.798 176.870 -0.109 0.000 1.049 445 L CA -0.774 53.905 54.840 -0.269 0.000 0.804 445 L CB 0.953 42.769 42.059 -0.405 0.000 1.195 445 L HN 0.214 nan 8.230 nan 0.000 0.428 446 E N 1.776 121.960 120.200 -0.027 0.000 2.338 446 E HA 0.097 4.447 4.350 -0.000 0.000 0.272 446 E C 0.676 177.245 176.600 -0.051 0.000 1.029 446 E CA -0.102 56.289 56.400 -0.015 0.000 0.872 446 E CB 1.693 31.394 29.700 0.001 0.000 1.015 446 E HN 0.687 nan 8.360 nan 0.000 0.417 447 A N 3.853 126.671 122.820 -0.003 0.000 2.298 447 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 447 A C 1.065 178.606 177.584 -0.073 0.000 1.193 447 A CA 1.415 53.485 52.037 0.055 0.000 0.697 447 A CB -0.676 18.445 19.000 0.202 0.000 0.774 447 A HN 0.569 nan 8.150 nan 0.000 0.492 448 N N -0.456 118.028 118.700 -0.361 0.000 2.321 448 N HA 0.371 5.111 4.740 -0.000 0.000 0.242 448 N C -0.074 175.196 175.510 -0.400 0.000 1.141 448 N CA 0.499 53.062 53.050 -0.812 0.000 0.864 448 N CB 0.032 37.495 38.487 -1.707 0.000 1.100 448 N HN 0.250 nan 8.380 nan 0.000 0.510 449 A N 0.918 123.633 122.820 -0.175 0.000 2.301 449 A HA 0.754 5.074 4.320 -0.000 0.000 0.298 449 A C -0.039 177.533 177.584 -0.020 0.000 1.185 449 A CA -0.379 51.669 52.037 0.019 0.000 0.830 449 A CB 0.700 19.707 19.000 0.012 0.000 1.112 449 A HN 0.342 nan 8.150 nan 0.000 0.508 450 R N 0.483 121.011 120.500 0.046 0.000 2.831 450 R HA 0.512 4.852 4.340 -0.000 0.000 0.266 450 R C -0.089 176.257 176.300 0.076 0.000 1.051 450 R CA -0.506 55.603 56.100 0.015 0.000 0.943 450 R CB 0.549 30.824 30.300 -0.042 0.000 1.228 450 R HN 0.881 nan 8.270 nan 0.000 0.467 451 N N 0.086 118.817 118.700 0.051 0.000 2.727 451 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 451 N C -0.870 174.707 175.510 0.112 0.000 1.048 451 N CA 0.185 53.274 53.050 0.064 0.000 0.714 451 N CB -0.992 37.528 38.487 0.054 0.000 0.959 451 N HN 0.379 nan 8.380 nan 0.000 0.544 452 I N 1.557 122.186 120.570 0.098 0.000 2.578 452 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 452 I C 0.953 177.144 176.117 0.124 0.000 1.126 452 I CA 0.499 61.860 61.300 0.101 0.000 1.380 452 I CB -0.018 37.983 38.000 0.001 0.000 1.408 452 I HN 0.181 nan 8.210 nan 0.000 0.532 453 R N 7.109 127.714 120.500 0.173 0.000 2.532 453 R HA 0.745 5.085 4.340 -0.000 0.000 0.297 453 R C -1.522 174.923 176.300 0.243 0.000 0.984 453 R CA -0.704 55.533 56.100 0.229 0.000 0.884 453 R CB 1.598 32.039 30.300 0.235 0.000 1.182 453 R HN 0.436 nan 8.270 nan 0.000 0.442 454 I N 2.184 122.901 120.570 0.245 0.000 2.707 454 I HA 0.512 4.681 4.170 -0.000 0.000 0.309 454 I C -0.438 175.855 176.117 0.292 0.000 1.001 454 I CA -0.993 60.453 61.300 0.244 0.000 1.129 454 I CB 1.966 40.081 38.000 0.192 0.000 1.308 454 I HN 0.695 nan 8.210 nan 0.000 0.466 455 K N 3.347 123.947 120.400 0.333 0.000 2.575 455 K HA 0.596 4.916 4.320 -0.000 0.000 0.271 455 K C -2.093 174.691 176.600 0.307 0.000 1.013 455 K CA -0.441 56.032 56.287 0.310 0.000 0.939 455 K CB 1.455 34.178 32.500 0.372 0.000 1.328 455 K HN 0.719 nan 8.250 nan 0.000 0.450 456 A N 4.310 127.197 122.820 0.111 0.000 2.273 456 A HA 0.624 4.944 4.320 -0.000 0.000 0.315 456 A C -0.871 176.654 177.584 -0.098 0.000 1.256 456 A CA -0.683 51.228 52.037 -0.210 0.000 0.851 456 A CB 0.986 19.647 19.000 -0.565 0.000 1.172 456 A HN 0.713 nan 8.150 nan 0.000 0.508 457 R N 1.886 122.388 120.500 0.002 0.000 2.387 457 R HA 0.310 4.650 4.340 -0.000 0.000 0.314 457 R C -0.211 176.045 176.300 -0.073 0.000 0.958 457 R CA -0.433 55.645 56.100 -0.036 0.000 0.846 457 R CB 0.927 31.128 30.300 -0.165 0.000 1.147 457 R HN 0.763 nan 8.270 nan 0.000 0.447 458 E N 3.955 124.053 120.200 -0.171 0.000 2.344 458 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 458 E C -0.640 175.711 176.600 -0.415 0.000 1.021 458 E CA -0.098 56.123 56.400 -0.298 0.000 0.887 458 E CB 0.722 30.105 29.700 -0.529 0.000 0.997 458 E HN 0.721 nan 8.360 nan 0.000 0.429 459 C N 4.988 123.919 119.300 -0.614 0.000 3.305 459 C HA 0.174 4.634 4.460 -0.000 0.000 0.566 459 C C 0.345 174.780 174.990 -0.924 0.000 1.178 459 C CA -0.221 57.981 59.018 -1.360 0.000 1.317 459 C CB -1.798 25.282 27.740 -1.101 0.000 1.634 459 C HN 0.369 nan 8.230 nan 0.000 0.643 460 T N 1.733 115.986 114.554 -0.502 0.000 3.042 460 T HA 0.628 4.978 4.350 -0.000 0.000 0.356 460 T C 0.445 175.364 174.700 0.365 0.000 1.233 460 T CA 0.068 62.138 62.100 -0.051 0.000 1.038 460 T CB 0.789 69.627 68.868 -0.050 0.000 1.089 460 T HN 0.832 nan 8.240 nan 0.000 0.531 461 G N 1.079 110.261 108.800 0.637 0.000 2.337 461 G HA2 0.224 4.184 3.960 -0.000 0.000 0.298 461 G HA3 0.224 4.184 3.960 -0.000 0.000 0.298 461 G C 0.209 175.494 174.900 0.643 0.000 1.335 461 G CA -0.840 44.609 45.100 0.581 0.000 0.875 461 G HN 0.526 nan 8.290 nan 0.000 0.579 462 L N -0.143 121.194 121.223 0.190 0.000 2.012 462 L HA 0.355 4.695 4.340 -0.000 0.000 0.210 462 L C 1.409 178.374 176.870 0.157 0.000 1.073 462 L CA 2.756 57.693 54.840 0.161 0.000 0.748 462 L CB -0.307 41.746 42.059 -0.011 0.000 0.891 462 L HN 1.353 nan 8.230 nan 0.000 0.431 463 A N -3.471 119.149 122.820 -0.333 0.000 2.524 463 A HA 0.104 4.424 4.320 -0.000 0.000 0.303 463 A C 0.006 176.356 177.584 -2.057 0.000 1.195 463 A CA -0.153 51.359 52.037 -0.876 0.000 0.651 463 A CB -0.883 17.980 19.000 -0.228 0.000 1.323 463 A HN 0.327 nan 8.150 nan 0.000 0.479 464 W N 1.322 121.815 121.300 -1.345 0.000 2.247 464 W HA -0.214 4.445 4.660 -0.000 0.000 0.330 464 W C 1.626 177.770 176.519 -0.625 0.000 1.278 464 W CA 2.657 59.555 57.345 -0.745 0.000 1.174 464 W CB -0.243 28.997 29.460 -0.367 0.000 1.153 464 W HN 0.825 nan 8.180 nan 0.000 0.464 465 E N -0.215 119.338 120.200 -1.079 0.000 2.526 465 E HA -0.199 4.151 4.350 -0.000 0.000 0.206 465 E C 0.761 176.845 176.600 -0.859 0.000 1.139 465 E CA 0.929 56.715 56.400 -1.023 0.000 0.913 465 E CB -1.284 27.970 29.700 -0.743 0.000 0.868 465 E HN 0.421 nan 8.360 nan 0.000 0.564 466 W N -0.182 120.697 121.300 -0.700 0.000 2.407 466 W HA 0.256 4.916 4.660 -0.000 0.000 0.370 466 W C -0.405 175.799 176.519 -0.525 0.000 0.928 466 W CA -1.183 55.830 57.345 -0.553 0.000 2.005 466 W CB -0.288 28.866 29.460 -0.510 0.000 1.171 466 W HN -0.008 nan 8.180 nan 0.000 0.572 467 W N 1.095 122.294 121.300 -0.169 0.000 2.647 467 W HA 0.476 5.136 4.660 -0.000 0.000 0.353 467 W C 0.728 177.104 176.519 -0.238 0.000 1.080 467 W CA -1.764 55.471 57.345 -0.184 0.000 1.208 467 W CB 0.643 29.982 29.460 -0.202 0.000 1.396 467 W HN -0.478 nan 8.180 nan 0.000 0.573 468 R N 2.286 122.815 120.500 0.048 0.000 2.389 468 R HA 0.062 4.401 4.340 -0.000 0.000 0.295 468 R C -0.716 175.512 176.300 -0.120 0.000 1.075 468 R CA -0.080 55.976 56.100 -0.074 0.000 1.005 468 R CB 0.376 30.610 30.300 -0.111 0.000 0.987 468 R HN 0.336 nan 8.270 nan 0.000 0.452 469 D N 3.551 123.877 120.400 -0.124 0.000 2.371 469 D HA 0.038 4.678 4.640 -0.000 0.000 0.256 469 D C 0.984 177.208 176.300 -0.128 0.000 1.193 469 D CA -0.046 53.886 54.000 -0.114 0.000 0.881 469 D CB 1.491 42.236 40.800 -0.090 0.000 1.143 469 D HN 0.282 nan 8.370 nan 0.000 0.473 470 V N 2.942 122.778 119.914 -0.130 0.000 3.235 470 V HA 0.147 4.267 4.120 -0.000 0.000 0.259 470 V C 0.746 176.782 176.094 -0.097 0.000 1.133 470 V CA 0.144 62.359 62.300 -0.142 0.000 1.128 470 V CB -0.409 31.334 31.823 -0.132 0.000 0.757 470 V HN 0.449 nan 8.190 nan 0.000 0.469 471 I N -1.244 119.293 120.570 -0.055 0.000 2.763 471 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 471 I C -1.170 174.962 176.117 0.024 0.000 1.610 471 I CA 0.041 61.335 61.300 -0.010 0.000 1.002 471 I CB 2.151 40.174 38.000 0.038 0.000 1.416 471 I HN -0.164 nan 8.210 nan 0.000 0.479 472 S N 5.084 120.791 115.700 0.011 0.000 2.441 472 S HA 0.398 4.868 4.470 -0.000 0.000 0.187 472 S C -1.652 172.913 174.600 -0.059 0.000 0.917 472 S CA -0.573 57.634 58.200 0.013 0.000 1.078 472 S CB 0.081 63.244 63.200 -0.062 0.000 1.379 472 S HN 0.518 nan 8.310 nan 0.000 0.399 473 E N 2.970 123.220 120.200 0.082 0.000 2.146 473 E HA 0.289 4.638 4.350 -0.000 0.000 0.282 473 E C -0.892 175.881 176.600 0.288 0.000 0.989 473 E CA -0.188 56.283 56.400 0.118 0.000 0.799 473 E CB 0.831 30.631 29.700 0.167 0.000 1.088 473 E HN 0.654 nan 8.360 nan 0.000 0.397 474 Y N 0.918 121.277 120.300 0.098 0.000 2.323 474 Y HA 0.052 4.602 4.550 -0.000 0.000 0.331 474 Y C 0.390 176.338 175.900 0.080 0.000 1.092 474 Y CA -1.036 57.118 58.100 0.091 0.000 1.150 474 Y CB 1.084 39.590 38.460 0.077 0.000 1.200 474 Y HN 0.515 nan 8.280 nan 0.000 0.472 475 D N 0.942 121.469 120.400 0.212 0.000 2.699 475 D HA -0.159 4.480 4.640 -0.000 0.000 0.239 475 D C -0.878 175.474 176.300 0.087 0.000 1.136 475 D CA 0.359 54.430 54.000 0.118 0.000 0.668 475 D CB -0.927 39.934 40.800 0.101 0.000 1.060 475 D HN 0.075 nan 8.370 nan 0.000 0.429 476 V N 0.545 120.512 119.914 0.087 0.000 2.843 476 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 476 V C -1.187 174.853 176.094 -0.091 0.000 1.065 476 V CA -0.772 61.538 62.300 0.016 0.000 1.116 476 V CB 0.527 32.386 31.823 0.059 0.000 0.968 476 V HN 0.149 nan 8.190 nan 0.000 0.487 477 P HA 0.137 nan 4.420 nan 0.000 0.278 477 P C -0.426 176.728 177.300 -0.243 0.000 1.238 477 P CA -0.504 62.460 63.100 -0.227 0.000 0.794 477 P CB 1.119 32.640 31.700 -0.299 0.000 0.955 478 L N 3.604 124.751 121.223 -0.127 0.000 2.533 478 L HA 0.117 4.457 4.340 -0.000 0.000 0.239 478 L C 0.977 177.795 176.870 -0.086 0.000 1.376 478 L CA 0.145 54.924 54.840 -0.102 0.000 1.240 478 L CB -1.602 40.431 42.059 -0.043 0.000 1.487 478 L HN 0.437 nan 8.230 nan 0.000 0.419 479 T N -2.757 111.711 114.554 -0.143 0.000 2.619 479 T HA -0.032 4.318 4.350 -0.000 0.000 0.330 479 T C 1.368 176.044 174.700 -0.040 0.000 1.037 479 T CA 0.054 62.102 62.100 -0.085 0.000 1.005 479 T CB 0.341 69.157 68.868 -0.086 0.000 1.084 479 T HN 0.414 nan 8.240 nan 0.000 0.521 480 N N 1.103 119.796 118.700 -0.012 0.000 2.120 480 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 480 N C -0.283 175.218 175.510 -0.015 0.000 1.024 480 N CA 1.009 54.054 53.050 -0.008 0.000 0.852 480 N CB -0.424 38.065 38.487 0.002 0.000 1.003 480 N HN 0.548 nan 8.380 nan 0.000 0.424 481 N N -0.203 118.501 118.700 0.006 0.000 2.519 481 N HA 0.288 5.028 4.740 -0.000 0.000 0.291 481 N C -1.324 174.232 175.510 0.077 0.000 1.107 481 N CA -0.327 52.729 53.050 0.009 0.000 0.904 481 N CB 1.729 40.218 38.487 0.003 0.000 1.500 481 N HN -0.017 nan 8.380 nan 0.000 0.510 482 I N 2.371 122.970 120.570 0.047 0.000 2.310 482 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 482 I C -0.435 175.720 176.117 0.063 0.000 1.073 482 I CA -0.829 60.558 61.300 0.145 0.000 1.216 482 I CB 0.025 38.055 38.000 0.051 0.000 1.415 482 I HN 0.300 nan 8.210 nan 0.000 0.480 483 N N 6.149 124.890 118.700 0.068 0.000 2.469 483 N HA 0.369 5.109 4.740 -0.000 0.000 0.253 483 N C -0.858 174.660 175.510 0.014 0.000 0.970 483 N CA -0.614 52.436 53.050 0.000 0.000 0.940 483 N CB 1.804 40.282 38.487 -0.016 0.000 1.128 483 N HN 0.138 nan 8.380 nan 0.000 0.503 484 V N 1.395 121.321 119.914 0.020 0.000 2.350 484 V HA 0.468 4.587 4.120 -0.000 0.000 0.276 484 V C -0.205 175.954 176.094 0.108 0.000 1.028 484 V CA -0.494 61.854 62.300 0.080 0.000 0.860 484 V CB 1.081 32.981 31.823 0.128 0.000 0.990 484 V HN 0.821 nan 8.190 nan 0.000 0.453 485 S N 6.434 122.223 115.700 0.148 0.000 2.640 485 S HA 0.665 5.135 4.470 -0.000 0.000 0.320 485 S C -0.645 174.161 174.600 0.344 0.000 1.097 485 S CA -0.679 57.640 58.200 0.198 0.000 1.092 485 S CB 0.471 63.750 63.200 0.131 0.000 0.988 485 S HN 0.608 nan 8.310 nan 0.000 0.470 486 I N 2.932 123.706 120.570 0.340 0.000 2.498 486 I HA 1.045 5.215 4.170 -0.000 0.000 0.301 486 I C -0.639 175.723 176.117 0.409 0.000 0.984 486 I CA -0.690 60.800 61.300 0.317 0.000 1.204 486 I CB 0.843 38.990 38.000 0.246 0.000 1.362 486 I HN 0.801 nan 8.210 nan 0.000 0.471 487 W N 3.485 124.856 121.300 0.118 0.000 3.059 487 W HA 0.878 5.538 4.660 -0.000 0.000 0.329 487 W C -0.503 176.095 176.519 0.131 0.000 1.246 487 W CA -0.312 57.068 57.345 0.059 0.000 1.190 487 W CB 0.365 29.839 29.460 0.023 0.000 1.423 487 W HN 1.237 nan 8.180 nan 0.000 0.571 488 G N 0.660 109.573 108.800 0.188 0.000 2.315 488 G HA2 0.470 4.429 3.960 -0.000 0.000 0.296 488 G HA3 0.470 4.429 3.960 -0.000 0.000 0.296 488 G C -0.730 174.337 174.900 0.278 0.000 1.289 488 G CA -0.251 44.943 45.100 0.156 0.000 0.996 488 G HN 1.482 nan 8.290 nan 0.000 0.487 489 T N -2.260 112.468 114.554 0.291 0.000 2.895 489 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 489 T C 1.413 176.271 174.700 0.264 0.000 1.014 489 T CA 0.660 62.937 62.100 0.295 0.000 1.037 489 T CB 1.628 70.624 68.868 0.214 0.000 1.006 489 T HN 0.805 nan 8.240 nan 0.000 0.468 490 T N 1.676 116.400 114.554 0.283 0.000 2.685 490 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 490 T C 1.664 176.262 174.700 -0.169 0.000 1.034 490 T CA 1.414 63.467 62.100 -0.078 0.000 1.149 490 T CB -0.365 68.510 68.868 0.012 0.000 0.860 490 T HN 0.547 nan 8.240 nan 0.000 0.449 491 L N -1.417 119.777 121.223 -0.048 0.000 2.102 491 L HA 0.103 4.443 4.340 -0.000 0.000 0.202 491 L C 0.062 176.742 176.870 -0.318 0.000 1.076 491 L CA 1.129 55.896 54.840 -0.121 0.000 0.761 491 L CB 0.215 42.300 42.059 0.044 0.000 0.921 491 L HN 0.254 nan 8.230 nan 0.000 0.444 492 Y N 0.531 120.810 120.300 -0.034 0.000 2.919 492 Y HA 0.354 4.904 4.550 -0.000 0.000 0.341 492 Y C -2.232 173.632 175.900 -0.059 0.000 1.045 492 Y CA -2.627 55.448 58.100 -0.042 0.000 1.218 492 Y CB 0.459 38.914 38.460 -0.007 0.000 1.137 492 Y HN 0.098 nan 8.280 nan 0.000 0.577 493 P HA 0.420 nan 4.420 nan 0.000 0.276 493 P C -0.005 177.082 177.300 -0.354 0.000 1.261 493 P CA -0.353 62.642 63.100 -0.175 0.000 0.800 493 P CB 1.227 32.764 31.700 -0.272 0.000 1.066 494 G N -0.843 107.542 108.800 -0.693 0.000 2.733 494 G HA2 0.586 4.546 3.960 -0.000 0.000 0.297 494 G HA3 0.586 4.546 3.960 -0.000 0.000 0.297 494 G C -1.518 172.498 174.900 -1.474 0.000 1.422 494 G CA -0.476 43.776 45.100 -1.413 0.000 0.942 494 G HN 0.630 nan 8.290 nan 0.000 0.510 495 S N -0.389 114.660 115.700 -1.086 0.000 2.552 495 S HA 0.888 5.357 4.470 -0.000 0.000 0.272 495 S C -0.485 174.177 174.600 0.102 0.000 1.150 495 S CA 0.254 58.284 58.200 -0.283 0.000 0.849 495 S CB 1.603 64.727 63.200 -0.126 0.000 1.113 495 S HN 2.158 nan 8.310 nan 0.000 0.458 496 S N 1.832 117.701 115.700 0.281 0.000 2.643 496 S HA 0.839 5.309 4.470 -0.000 0.000 0.270 496 S C -1.244 173.410 174.600 0.091 0.000 1.166 496 S CA -0.802 57.511 58.200 0.188 0.000 0.815 496 S CB 1.400 64.749 63.200 0.248 0.000 1.139 496 S HN 1.851 nan 8.310 nan 0.000 0.472 497 I N 1.604 122.156 120.570 -0.031 0.000 2.637 497 I HA 0.451 4.621 4.170 -0.000 0.000 0.285 497 I C -0.949 174.932 176.117 -0.393 0.000 1.222 497 I CA -0.198 61.021 61.300 -0.134 0.000 1.067 497 I CB 1.516 39.464 38.000 -0.086 0.000 1.279 497 I HN 1.063 nan 8.210 nan 0.000 0.441 498 T N 3.038 117.406 114.554 -0.311 0.000 2.944 498 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 498 T C -0.731 173.773 174.700 -0.327 0.000 1.010 498 T CA -0.419 61.462 62.100 -0.365 0.000 1.025 498 T CB 1.577 70.362 68.868 -0.139 0.000 1.079 498 T HN 0.516 nan 8.240 nan 0.000 0.516 499 Y N -0.039 120.263 120.300 0.004 0.000 2.570 499 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 499 Y C 0.394 176.291 175.900 -0.006 0.000 1.014 499 Y CA -1.498 56.600 58.100 -0.002 0.000 1.063 499 Y CB 2.316 40.779 38.460 0.005 0.000 1.272 499 Y HN 0.618 nan 8.280 nan 0.000 0.477 500 N N 0.000 118.807 118.700 0.179 0.000 1.763 500 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 500 N CA 0.000 53.100 53.050 0.083 0.000 0.885 500 N CB 0.000 38.516 38.487 0.047 0.000 1.341 500 N HN 0.000 nan 8.380 nan 0.000 0.667