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 1qrr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRVMVIGGDG YCGWATALHL SKKNYEVCIV DNLVRRLFDH QLGLESLTPI DATA SEQUENCE ASIHDRISRW KALTGKSIEL YVGDICDFEF LAESFKSFEP DSVVHFGEQR DATA SEQUENCE SAPYSMIDRS RAVYTQHNNV IGTLNVLFAI KEFGEECHLV KLGTMGEYGT DATA SEQUENCE PNIDIEEGYI TITHNGRTDT LPYPKQASSF YHLSKVHDSH NIAFTCKAWG DATA SEQUENCE IRATDLNQGV VYGVKTDETE MHEELRNRLD YDAVFGTALN RFCVQAAVGH DATA SEQUENCE PLTVYGKGGQ TRGYLDIRDT VQCVEIAIAN PAKAGEFRVF NQFTEQFSVN DATA SEQUENCE ELASLVTKAG SKLGLDVKKM TVPNPRVEAE EHYYNAKHTK LMELGLEPHY DATA SEQUENCE LSDSLLDSLL NFAVQFKDRV DTKQIMPSVS WKKIGVKTKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.734 176.600 0.223 0.000 0.988 2 K CA 0.000 56.370 56.287 0.139 0.000 0.838 2 K CB 0.000 32.674 32.500 0.289 0.000 1.064 3 R N 0.952 121.533 120.500 0.136 0.000 2.294 3 R HA 0.695 5.035 4.340 -0.000 0.000 0.319 3 R C -0.656 175.814 176.300 0.283 0.000 0.984 3 R CA -1.015 55.167 56.100 0.136 0.000 0.861 3 R CB 1.680 31.839 30.300 -0.235 0.000 1.104 3 R HN 0.355 nan 8.270 nan 0.000 0.451 4 V N 4.352 124.500 119.914 0.390 0.000 2.487 4 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 4 V C -0.131 176.033 176.094 0.116 0.000 1.028 4 V CA -0.798 61.625 62.300 0.206 0.000 0.860 4 V CB 1.714 33.542 31.823 0.009 0.000 0.991 4 V HN 0.764 nan 8.190 nan 0.000 0.427 5 M N 5.716 125.316 119.600 0.001 0.000 2.080 5 M HA 0.531 5.011 4.480 -0.000 0.000 0.350 5 M C -1.311 174.936 176.300 -0.090 0.000 1.173 5 M CA -0.350 54.820 55.300 -0.217 0.000 1.052 5 M CB 1.147 33.618 32.600 -0.215 0.000 1.577 5 M HN 0.461 nan 8.290 nan 0.000 0.455 6 V N 7.672 127.547 119.914 -0.065 0.000 2.288 6 V HA 0.307 4.427 4.120 -0.000 0.000 0.266 6 V C 0.200 176.368 176.094 0.122 0.000 1.048 6 V CA -0.464 61.880 62.300 0.073 0.000 0.842 6 V CB 0.195 32.078 31.823 0.099 0.000 1.064 6 V HN 0.788 nan 8.190 nan 0.000 0.472 7 I N 4.205 124.868 120.570 0.155 0.000 2.471 7 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 7 I C 1.363 177.668 176.117 0.313 0.000 1.079 7 I CA 0.635 62.053 61.300 0.195 0.000 1.398 7 I CB 0.716 38.811 38.000 0.159 0.000 1.403 7 I HN 0.825 nan 8.210 nan 0.000 0.530 8 G N 4.332 113.271 108.800 0.233 0.000 2.132 8 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 8 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 8 G C 0.918 175.893 174.900 0.125 0.000 1.000 8 G CA 0.048 45.269 45.100 0.202 0.000 0.693 8 G HN 0.973 nan 8.290 nan 0.000 0.515 9 G N -0.195 108.678 108.800 0.122 0.000 2.653 9 G HA2 0.134 4.094 3.960 -0.000 0.000 0.212 9 G HA3 0.134 4.094 3.960 -0.000 0.000 0.212 9 G C 1.010 175.983 174.900 0.122 0.000 1.138 9 G CA 1.455 46.611 45.100 0.094 0.000 0.782 9 G HN 0.601 nan 8.290 nan 0.000 0.535 10 D N -0.375 120.044 120.400 0.032 0.000 2.360 10 D HA 0.181 4.821 4.640 -0.000 0.000 0.210 10 D C 1.701 177.964 176.300 -0.062 0.000 1.047 10 D CA 0.405 54.370 54.000 -0.059 0.000 0.854 10 D CB -0.003 40.718 40.800 -0.133 0.000 0.936 10 D HN 0.185 nan 8.370 nan 0.000 0.514 11 G N -0.853 107.929 108.800 -0.030 0.000 2.621 11 G HA2 0.028 3.988 3.960 -0.000 0.000 0.271 11 G HA3 0.028 3.988 3.960 -0.000 0.000 0.271 11 G C 0.459 175.369 174.900 0.017 0.000 1.236 11 G CA -0.312 44.768 45.100 -0.033 0.000 0.958 11 G HN 0.154 nan 8.290 nan 0.000 0.512 12 Y N -0.396 119.833 120.300 -0.118 0.000 2.049 12 Y HA -0.233 4.317 4.550 -0.000 0.000 0.277 12 Y C 2.814 178.611 175.900 -0.171 0.000 1.143 12 Y CA 1.998 60.036 58.100 -0.102 0.000 1.115 12 Y CB -0.723 37.687 38.460 -0.083 0.000 0.975 12 Y HN 0.322 nan 8.280 nan 0.000 0.487 13 C N 0.162 119.240 119.300 -0.370 0.000 2.457 13 C HA 0.027 4.487 4.460 -0.000 0.000 0.278 13 C C 2.996 177.418 174.990 -0.948 0.000 1.309 13 C CA 1.015 59.633 59.018 -0.666 0.000 1.735 13 C CB -1.688 25.741 27.740 -0.519 0.000 1.992 13 C HN 0.815 nan 8.230 nan 0.000 0.493 14 G N -0.628 107.541 108.800 -1.052 0.000 2.418 14 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 14 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 14 G C 1.611 176.314 174.900 -0.327 0.000 1.158 14 G CA 0.680 45.240 45.100 -0.900 0.000 0.771 14 G HN 0.728 nan 8.290 nan 0.000 0.545 15 W N 1.584 122.673 121.300 -0.353 0.000 2.379 15 W HA -0.043 4.617 4.660 -0.000 0.000 0.307 15 W C 2.583 178.935 176.519 -0.279 0.000 1.200 15 W CA 1.474 58.662 57.345 -0.261 0.000 1.297 15 W CB -0.156 29.185 29.460 -0.198 0.000 1.140 15 W HN 0.318 nan 8.180 nan 0.000 0.507 16 A N 0.698 123.258 122.820 -0.434 0.000 1.908 16 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 16 A C 1.886 179.200 177.584 -0.451 0.000 1.181 16 A CA 2.609 54.341 52.037 -0.508 0.000 0.627 16 A CB -1.327 17.433 19.000 -0.401 0.000 0.818 16 A HN 0.338 nan 8.150 nan 0.000 0.445 17 T N 0.072 114.404 114.554 -0.370 0.000 2.777 17 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 17 T C 2.246 176.825 174.700 -0.203 0.000 1.040 17 T CA 1.431 63.413 62.100 -0.196 0.000 1.141 17 T CB -0.431 68.402 68.868 -0.057 0.000 0.868 17 T HN 0.601 nan 8.240 nan 0.000 0.444 18 A N 1.402 124.042 122.820 -0.300 0.000 1.883 18 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 18 A C 2.319 179.605 177.584 -0.496 0.000 1.186 18 A CA 1.237 53.088 52.037 -0.310 0.000 0.624 18 A CB -0.908 17.932 19.000 -0.267 0.000 0.822 18 A HN 0.453 nan 8.150 nan 0.000 0.444 19 L N -1.655 119.059 121.223 -0.849 0.000 2.017 19 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 19 L C 2.706 179.231 176.870 -0.575 0.000 1.073 19 L CA 1.984 56.165 54.840 -1.097 0.000 0.745 19 L CB -0.748 40.492 42.059 -1.364 0.000 0.894 19 L HN 0.649 nan 8.230 nan 0.000 0.432 20 H N 0.337 119.148 119.070 -0.431 0.000 2.319 20 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 20 H C 2.169 177.458 175.328 -0.063 0.000 1.092 20 H CA 1.753 57.682 56.048 -0.199 0.000 1.302 20 H CB -0.111 29.549 29.762 -0.169 0.000 1.373 20 H HN 0.147 nan 8.280 nan 0.000 0.497 21 L N -0.912 120.219 121.223 -0.153 0.000 2.046 21 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 21 L C 2.783 179.707 176.870 0.090 0.000 1.077 21 L CA 1.403 56.200 54.840 -0.072 0.000 0.747 21 L CB -0.670 41.305 42.059 -0.141 0.000 0.896 21 L HN 0.311 nan 8.230 nan 0.000 0.432 22 S N -0.128 115.585 115.700 0.023 0.000 2.356 22 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 22 S C 2.185 176.928 174.600 0.239 0.000 1.032 22 S CA 1.370 59.670 58.200 0.167 0.000 1.005 22 S CB -0.125 63.191 63.200 0.194 0.000 0.867 22 S HN 0.226 nan 8.310 nan 0.000 0.449 23 K N 0.870 121.405 120.400 0.225 0.000 2.097 23 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 23 K C 1.270 177.909 176.600 0.065 0.000 1.049 23 K CA 1.078 57.507 56.287 0.237 0.000 0.933 23 K CB -0.228 32.408 32.500 0.225 0.000 0.717 23 K HN 0.199 nan 8.250 nan 0.000 0.442 24 K N 1.595 121.979 120.400 -0.027 0.000 2.569 24 K HA -0.004 4.315 4.320 -0.000 0.000 0.193 24 K C 0.070 176.645 176.600 -0.042 0.000 1.026 24 K CA 0.090 56.356 56.287 -0.035 0.000 1.093 24 K CB -0.395 32.086 32.500 -0.031 0.000 0.849 24 K HN 0.246 nan 8.250 nan 0.000 0.509 25 N N -0.338 118.369 118.700 0.011 0.000 2.829 25 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 25 N C -0.783 174.674 175.510 -0.088 0.000 1.090 25 N CA 0.679 53.705 53.050 -0.040 0.000 0.781 25 N CB -1.743 36.685 38.487 -0.099 0.000 1.124 25 N HN 0.263 nan 8.380 nan 0.000 0.559 26 Y N 0.890 121.205 120.300 0.025 0.000 2.316 26 Y HA 0.289 4.839 4.550 -0.000 0.000 0.324 26 Y C 1.291 177.239 175.900 0.080 0.000 1.267 26 Y CA -0.196 57.931 58.100 0.044 0.000 1.311 26 Y CB 0.694 39.180 38.460 0.044 0.000 1.267 26 Y HN -0.147 nan 8.280 nan 0.000 0.516 27 E N 1.699 122.055 120.200 0.259 0.000 2.259 27 E HA 0.329 4.679 4.350 -0.000 0.000 0.281 27 E C -1.049 175.789 176.600 0.395 0.000 1.037 27 E CA -0.180 56.368 56.400 0.246 0.000 0.854 27 E CB 1.223 31.003 29.700 0.133 0.000 1.051 27 E HN 0.313 nan 8.360 nan 0.000 0.409 28 V N 2.794 122.909 119.914 0.335 0.000 2.769 28 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 28 V C 0.100 176.227 176.094 0.055 0.000 1.061 28 V CA -0.930 61.498 62.300 0.214 0.000 0.931 28 V CB 1.919 33.795 31.823 0.088 0.000 1.010 28 V HN 0.927 nan 8.190 nan 0.000 0.433 29 C N 3.704 122.829 119.300 -0.291 0.000 2.994 29 C HA 0.853 5.313 4.460 -0.000 0.000 0.304 29 C C -0.835 174.034 174.990 -0.201 0.000 1.273 29 C CA -0.810 57.990 59.018 -0.363 0.000 1.537 29 C CB 0.866 28.093 27.740 -0.855 0.000 2.001 29 C HN 0.801 nan 8.230 nan 0.000 0.471 30 I N 2.415 122.947 120.570 -0.063 0.000 2.406 30 I HA 0.538 4.707 4.170 -0.000 0.000 0.290 30 I C -0.675 175.498 176.117 0.094 0.000 0.999 30 I CA -0.574 60.735 61.300 0.016 0.000 1.124 30 I CB 2.054 40.080 38.000 0.043 0.000 1.289 30 I HN 0.587 nan 8.210 nan 0.000 0.441 31 V N 5.556 125.538 119.914 0.113 0.000 2.378 31 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 31 V C -0.653 175.548 176.094 0.179 0.000 1.016 31 V CA -0.328 62.096 62.300 0.206 0.000 0.840 31 V CB 1.526 33.434 31.823 0.141 0.000 0.994 31 V HN 0.669 nan 8.190 nan 0.000 0.431 32 D N 3.251 123.747 120.400 0.159 0.000 2.803 32 D HA 0.190 4.830 4.640 -0.000 0.000 0.218 32 D C -0.085 176.214 176.300 -0.002 0.000 1.245 32 D CA -0.350 53.692 54.000 0.071 0.000 0.821 32 D CB 2.236 43.052 40.800 0.026 0.000 1.626 32 D HN 0.502 nan 8.370 nan 0.000 0.487 33 N N 3.316 121.990 118.700 -0.043 0.000 2.280 33 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 33 N C 1.075 176.518 175.510 -0.111 0.000 1.109 33 N CA 0.056 53.042 53.050 -0.106 0.000 0.855 33 N CB -0.225 38.194 38.487 -0.113 0.000 0.974 33 N HN 0.617 nan 8.380 nan 0.000 0.482 34 L N -0.910 120.246 121.223 -0.112 0.000 4.232 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.415 34 L C 1.132 177.870 176.870 -0.220 0.000 1.168 34 L CA 0.299 55.051 54.840 -0.146 0.000 0.966 34 L CB -2.132 39.860 42.059 -0.111 0.000 2.052 34 L HN 0.079 nan 8.230 nan 0.000 0.887 35 V N 0.443 120.189 119.914 -0.280 0.000 2.594 35 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 35 V C 2.636 178.214 176.094 -0.860 0.000 1.069 35 V CA 2.552 64.552 62.300 -0.500 0.000 1.082 35 V CB -0.140 31.397 31.823 -0.477 0.000 0.680 35 V HN 0.649 nan 8.190 nan 0.000 0.469 36 R N 0.580 120.701 120.500 -0.631 0.000 2.105 36 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 36 R C 2.300 178.341 176.300 -0.432 0.000 1.135 36 R CA 1.868 57.617 56.100 -0.586 0.000 0.967 36 R CB -0.534 29.546 30.300 -0.367 0.000 0.861 36 R HN 0.498 nan 8.270 nan 0.000 0.442 37 R N -0.332 119.979 120.500 -0.314 0.000 2.115 37 R HA -0.077 4.262 4.340 -0.000 0.000 0.230 37 R C 2.106 178.346 176.300 -0.100 0.000 1.111 37 R CA 1.268 57.248 56.100 -0.201 0.000 0.976 37 R CB -0.494 29.727 30.300 -0.130 0.000 0.870 37 R HN 0.207 nan 8.270 nan 0.000 0.445 38 L N 0.228 121.372 121.223 -0.131 0.000 2.093 38 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 38 L C 1.727 178.674 176.870 0.129 0.000 1.085 38 L CA 1.657 56.500 54.840 0.005 0.000 0.755 38 L CB -0.416 41.588 42.059 -0.091 0.000 0.904 38 L HN -0.032 nan 8.230 nan 0.000 0.435 39 F N 0.309 120.219 119.950 -0.068 0.000 2.126 39 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 39 F C 2.415 178.197 175.800 -0.029 0.000 1.096 39 F CA 1.139 59.115 58.000 -0.039 0.000 1.255 39 F CB -1.296 37.609 39.000 -0.158 0.000 0.997 39 F HN 0.214 nan 8.300 nan 0.000 0.479 40 D N -1.006 119.416 120.400 0.037 0.000 2.104 40 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 40 D C 2.341 178.605 176.300 -0.060 0.000 0.994 40 D CA 1.352 55.300 54.000 -0.087 0.000 0.830 40 D CB -0.487 40.159 40.800 -0.257 0.000 0.959 40 D HN 0.289 nan 8.370 nan 0.000 0.452 41 H N 0.748 119.830 119.070 0.021 0.000 2.321 41 H HA -0.031 4.524 4.556 -0.000 0.000 0.300 41 H C 2.201 177.558 175.328 0.048 0.000 1.087 41 H CA 1.095 57.157 56.048 0.022 0.000 1.319 41 H CB 0.000 29.765 29.762 0.005 0.000 1.379 41 H HN 0.348 nan 8.280 nan 0.000 0.501 42 Q N 0.076 120.002 119.800 0.210 0.000 2.119 42 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 42 Q C 2.158 178.229 176.000 0.119 0.000 0.972 42 Q CA 0.847 56.743 55.803 0.156 0.000 0.847 42 Q CB 0.143 28.991 28.738 0.183 0.000 0.903 42 Q HN 0.391 nan 8.270 nan 0.000 0.433 43 L N -1.156 120.146 121.223 0.131 0.000 2.592 43 L HA 0.213 4.553 4.340 -0.000 0.000 0.227 43 L C 0.945 177.856 176.870 0.069 0.000 1.127 43 L CA 0.257 55.158 54.840 0.100 0.000 0.884 43 L CB 0.249 42.396 42.059 0.147 0.000 1.065 43 L HN 0.349 nan 8.230 nan 0.000 0.457 44 G N 1.004 109.840 108.800 0.061 0.000 2.182 44 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.248 44 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.248 44 G C 0.007 174.914 174.900 0.011 0.000 1.042 44 G CA -0.022 45.101 45.100 0.039 0.000 0.775 44 G HN 0.225 nan 8.290 nan 0.000 0.501 45 L N -1.030 120.185 121.223 -0.014 0.000 2.365 45 L HA 0.946 5.286 4.340 -0.000 0.000 0.267 45 L C 0.396 177.196 176.870 -0.116 0.000 1.033 45 L CA -0.959 53.843 54.840 -0.063 0.000 0.802 45 L CB 1.849 43.884 42.059 -0.040 0.000 1.267 45 L HN 0.301 nan 8.230 nan 0.000 0.457 46 E N -0.049 120.063 120.200 -0.148 0.000 2.378 46 E HA 0.193 4.542 4.350 -0.000 0.000 0.283 46 E C -1.503 175.031 176.600 -0.110 0.000 0.979 46 E CA -0.458 55.871 56.400 -0.120 0.000 0.795 46 E CB 2.147 31.825 29.700 -0.037 0.000 1.221 46 E HN 0.534 nan 8.360 nan 0.000 0.428 47 S N 2.754 118.400 115.700 -0.089 0.000 2.579 47 S HA 0.025 4.495 4.470 -0.000 0.000 0.275 47 S C 1.201 175.871 174.600 0.117 0.000 1.345 47 S CA -0.221 57.958 58.200 -0.034 0.000 1.031 47 S CB 0.793 63.949 63.200 -0.074 0.000 0.892 47 S HN 0.595 nan 8.310 nan 0.000 0.529 48 L N 4.433 125.798 121.223 0.237 0.000 2.012 48 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 48 L C 1.415 178.217 176.870 -0.114 0.000 1.073 48 L CA 2.351 57.300 54.840 0.181 0.000 0.748 48 L CB -0.890 41.267 42.059 0.164 0.000 0.891 48 L HN 0.822 nan 8.230 nan 0.000 0.431 49 T N 0.888 115.314 114.554 -0.213 0.000 2.867 49 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 49 T C -2.661 171.901 174.700 -0.229 0.000 1.000 49 T CA -2.310 59.493 62.100 -0.496 0.000 1.042 49 T CB 1.151 69.751 68.868 -0.447 0.000 0.973 49 T HN 0.111 nan 8.240 nan 0.000 0.465 50 P HA 0.349 nan 4.420 nan 0.000 0.275 50 P C -0.471 176.787 177.300 -0.071 0.000 1.227 50 P CA -0.440 62.606 63.100 -0.090 0.000 0.781 50 P CB 0.450 32.126 31.700 -0.039 0.000 0.906 51 I N -0.726 119.801 120.570 -0.073 0.000 2.797 51 I HA 0.822 4.992 4.170 -0.000 0.000 0.307 51 I C -0.219 175.847 176.117 -0.084 0.000 1.033 51 I CA -1.584 59.666 61.300 -0.083 0.000 1.071 51 I CB 2.163 40.085 38.000 -0.130 0.000 1.255 51 I HN 0.227 nan 8.210 nan 0.000 0.445 52 A N 2.905 125.667 122.820 -0.097 0.000 2.272 52 A HA 0.584 4.904 4.320 -0.000 0.000 0.275 52 A C 0.459 177.959 177.584 -0.140 0.000 1.096 52 A CA -0.107 51.880 52.037 -0.083 0.000 0.822 52 A CB 0.360 19.332 19.000 -0.047 0.000 1.088 52 A HN 0.977 nan 8.150 nan 0.000 0.495 53 S N -0.044 115.605 115.700 -0.085 0.000 2.584 53 S HA 0.146 4.616 4.470 -0.000 0.000 0.270 53 S C 1.049 175.559 174.600 -0.150 0.000 1.346 53 S CA 0.174 58.330 58.200 -0.073 0.000 1.018 53 S CB 0.294 63.506 63.200 0.019 0.000 0.899 53 S HN 0.985 nan 8.310 nan 0.000 0.542 54 I N 1.502 121.961 120.570 -0.184 0.000 2.264 54 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 54 I C 1.957 177.911 176.117 -0.271 0.000 1.111 54 I CA 1.767 62.872 61.300 -0.326 0.000 1.382 54 I CB -0.878 36.923 38.000 -0.332 0.000 1.060 54 I HN 0.854 nan 8.210 nan 0.000 0.418 55 H N 0.055 119.061 119.070 -0.105 0.000 2.357 55 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 55 H C 1.801 177.104 175.328 -0.040 0.000 1.082 55 H CA 1.789 57.803 56.048 -0.057 0.000 1.342 55 H CB -0.296 29.439 29.762 -0.045 0.000 1.389 55 H HN 0.319 nan 8.280 nan 0.000 0.511 56 D N 0.029 120.469 120.400 0.068 0.000 2.183 56 D HA -0.053 4.587 4.640 -0.000 0.000 0.203 56 D C 2.104 178.413 176.300 0.015 0.000 0.969 56 D CA 0.612 54.632 54.000 0.034 0.000 0.842 56 D CB -0.040 40.772 40.800 0.020 0.000 0.957 56 D HN 0.278 nan 8.370 nan 0.000 0.484 57 R N 0.177 120.632 120.500 -0.075 0.000 2.070 57 R HA -0.014 4.326 4.340 -0.000 0.000 0.233 57 R C 2.482 178.886 176.300 0.174 0.000 1.137 57 R CA 0.818 56.861 56.100 -0.095 0.000 0.945 57 R CB -0.245 29.641 30.300 -0.691 0.000 0.845 57 R HN 0.196 nan 8.270 nan 0.000 0.430 58 I N -0.059 120.586 120.570 0.125 0.000 2.315 58 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 58 I C 2.570 178.821 176.117 0.222 0.000 1.117 58 I CA 1.059 62.505 61.300 0.243 0.000 1.404 58 I CB -0.246 37.825 38.000 0.120 0.000 1.071 58 I HN 0.200 nan 8.210 nan 0.000 0.419 59 S N 0.688 116.468 115.700 0.134 0.000 2.382 59 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 59 S C 2.208 176.862 174.600 0.090 0.000 1.027 59 S CA 1.481 59.740 58.200 0.098 0.000 0.991 59 S CB -0.150 63.089 63.200 0.065 0.000 0.823 59 S HN 0.263 nan 8.310 nan 0.000 0.469 60 R N 0.728 121.288 120.500 0.101 0.000 2.075 60 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 60 R C 2.181 178.563 176.300 0.136 0.000 1.126 60 R CA 1.912 58.035 56.100 0.039 0.000 0.963 60 R CB -1.244 29.051 30.300 -0.007 0.000 0.858 60 R HN 0.744 nan 8.270 nan 0.000 0.435 61 W N 1.530 122.865 121.300 0.058 0.000 2.338 61 W HA -0.244 4.416 4.660 -0.000 0.000 0.304 61 W C 1.641 178.176 176.519 0.027 0.000 1.212 61 W CA 1.824 59.205 57.345 0.061 0.000 1.264 61 W CB -0.134 29.387 29.460 0.102 0.000 1.142 61 W HN 0.221 nan 8.180 nan 0.000 0.512 62 K N 0.524 120.975 120.400 0.085 0.000 2.057 62 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 62 K C 2.217 178.755 176.600 -0.103 0.000 1.050 62 K CA 1.660 57.919 56.287 -0.048 0.000 0.935 62 K CB -0.436 32.088 32.500 0.040 0.000 0.715 62 K HN 0.045 nan 8.250 nan 0.000 0.439 63 A N 1.139 123.923 122.820 -0.061 0.000 1.933 63 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 63 A C 2.069 179.587 177.584 -0.110 0.000 1.175 63 A CA 1.211 53.205 52.037 -0.072 0.000 0.628 63 A CB -0.467 18.499 19.000 -0.056 0.000 0.814 63 A HN 0.309 nan 8.150 nan 0.000 0.444 64 L N -0.829 120.303 121.223 -0.152 0.000 2.068 64 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 64 L C 2.794 179.497 176.870 -0.278 0.000 1.076 64 L CA 1.798 56.531 54.840 -0.177 0.000 0.753 64 L CB -0.424 41.547 42.059 -0.147 0.000 0.910 64 L HN 0.625 nan 8.230 nan 0.000 0.439 65 T N -4.962 109.305 114.554 -0.478 0.000 2.990 65 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 65 T C 1.458 175.954 174.700 -0.339 0.000 1.041 65 T CA 0.535 62.327 62.100 -0.513 0.000 1.010 65 T CB 0.950 69.242 68.868 -0.959 0.000 1.003 65 T HN 0.419 nan 8.240 nan 0.000 0.499 66 G N 1.659 110.294 108.800 -0.275 0.000 2.199 66 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 66 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 66 G C -0.022 174.803 174.900 -0.125 0.000 0.982 66 G CA 0.183 45.190 45.100 -0.156 0.000 0.632 66 G HN 0.676 nan 8.290 nan 0.000 0.529 67 K N 0.862 121.145 120.400 -0.195 0.000 2.205 67 K HA 0.527 4.847 4.320 -0.000 0.000 0.279 67 K C -0.070 176.580 176.600 0.084 0.000 1.027 67 K CA 0.112 56.373 56.287 -0.043 0.000 0.932 67 K CB 1.553 34.059 32.500 0.010 0.000 1.032 67 K HN 0.121 nan 8.250 nan 0.000 0.466 68 S N 3.696 119.471 115.700 0.125 0.000 2.433 68 S HA 0.392 4.862 4.470 -0.000 0.000 0.310 68 S C -0.328 174.382 174.600 0.183 0.000 1.097 68 S CA -0.797 57.492 58.200 0.148 0.000 1.103 68 S CB 0.231 63.484 63.200 0.089 0.000 0.992 68 S HN 0.426 nan 8.310 nan 0.000 0.469 69 I N 4.743 125.433 120.570 0.199 0.000 2.304 69 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 69 I C 0.372 176.526 176.117 0.062 0.000 1.018 69 I CA -0.676 60.708 61.300 0.140 0.000 1.260 69 I CB 1.008 39.081 38.000 0.122 0.000 1.390 69 I HN 0.520 nan 8.210 nan 0.000 0.475 70 E N 5.270 125.490 120.200 0.032 0.000 2.398 70 E HA 0.218 4.568 4.350 -0.000 0.000 0.263 70 E C -0.794 175.683 176.600 -0.204 0.000 1.046 70 E CA -0.258 56.087 56.400 -0.092 0.000 0.908 70 E CB 1.534 31.212 29.700 -0.036 0.000 0.963 70 E HN 0.272 nan 8.360 nan 0.000 0.431 71 L N 3.617 124.632 121.223 -0.346 0.000 2.381 71 L HA 0.340 4.680 4.340 -0.000 0.000 0.274 71 L C -1.745 174.873 176.870 -0.420 0.000 0.988 71 L CA -0.570 54.102 54.840 -0.281 0.000 0.824 71 L CB 0.996 42.934 42.059 -0.203 0.000 1.263 71 L HN 0.347 nan 8.230 nan 0.000 0.410 72 Y N 4.457 124.782 120.300 0.042 0.000 2.338 72 Y HA 0.547 5.096 4.550 -0.000 0.000 0.328 72 Y C -0.361 175.708 175.900 0.281 0.000 0.965 72 Y CA -0.941 57.266 58.100 0.178 0.000 1.208 72 Y CB 1.917 40.436 38.460 0.099 0.000 1.132 72 Y HN 0.257 nan 8.280 nan 0.000 0.469 73 V N 3.889 123.979 119.914 0.293 0.000 2.348 73 V HA 0.868 4.988 4.120 -0.000 0.000 0.270 73 V C 0.352 176.265 176.094 -0.302 0.000 1.037 73 V CA -0.101 62.230 62.300 0.051 0.000 0.872 73 V CB 0.596 32.424 31.823 0.008 0.000 1.002 73 V HN 0.946 nan 8.190 nan 0.000 0.464 74 G N 3.367 111.761 108.800 -0.676 0.000 2.451 74 G HA2 0.374 4.334 3.960 -0.000 0.000 0.292 74 G HA3 0.374 4.334 3.960 -0.000 0.000 0.292 74 G C -2.070 172.340 174.900 -0.817 0.000 1.427 74 G CA -0.655 43.559 45.100 -1.476 0.000 0.792 74 G HN 0.452 nan 8.290 nan 0.000 0.498 75 D N 0.367 120.447 120.400 -0.533 0.000 2.280 75 D HA 0.262 4.902 4.640 -0.000 0.000 0.243 75 D C 1.933 178.314 176.300 0.134 0.000 1.129 75 D CA -0.721 53.225 54.000 -0.090 0.000 0.848 75 D CB 1.212 42.000 40.800 -0.021 0.000 1.107 75 D HN 0.495 nan 8.370 nan 0.000 0.471 76 I N 1.561 122.264 120.570 0.222 0.000 3.083 76 I HA -0.099 4.070 4.170 -0.000 0.000 0.273 76 I C 1.996 178.247 176.117 0.223 0.000 1.297 76 I CA 0.233 61.696 61.300 0.271 0.000 1.452 76 I CB -0.607 37.501 38.000 0.180 0.000 1.078 76 I HN 0.339 nan 8.210 nan 0.000 0.484 77 C N -0.037 119.374 119.300 0.185 0.000 2.500 77 C HA 0.098 4.558 4.460 -0.000 0.000 0.273 77 C C 1.182 176.295 174.990 0.206 0.000 1.428 77 C CA -0.130 58.989 59.018 0.168 0.000 1.766 77 C CB -1.411 26.422 27.740 0.155 0.000 1.817 77 C HN 0.563 nan 8.230 nan 0.000 0.543 78 D N 0.274 120.809 120.400 0.224 0.000 2.479 78 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 78 D C 0.556 177.029 176.300 0.289 0.000 1.131 78 D CA -0.991 53.148 54.000 0.233 0.000 0.916 78 D CB -0.369 40.544 40.800 0.189 0.000 1.022 78 D HN 0.462 nan 8.370 nan 0.000 0.515 79 F N 2.831 122.856 119.950 0.125 0.000 2.202 79 F HA -0.155 4.372 4.527 -0.000 0.000 0.301 79 F C 2.041 177.902 175.800 0.102 0.000 1.082 79 F CA 1.557 59.620 58.000 0.106 0.000 1.313 79 F CB 0.310 39.348 39.000 0.062 0.000 1.024 79 F HN 0.482 nan 8.300 nan 0.000 0.495 80 E N -0.226 120.065 120.200 0.151 0.000 2.058 80 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 80 E C 2.204 178.787 176.600 -0.027 0.000 0.997 80 E CA 1.753 58.185 56.400 0.054 0.000 0.801 80 E CB -0.542 29.228 29.700 0.117 0.000 0.746 80 E HN 0.504 nan 8.360 nan 0.000 0.450 81 F N 0.981 120.896 119.950 -0.058 0.000 2.113 81 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 81 F C 2.009 177.727 175.800 -0.137 0.000 1.103 81 F CA 1.177 59.139 58.000 -0.062 0.000 1.248 81 F CB -0.426 38.571 39.000 -0.005 0.000 0.999 81 F HN 0.143 nan 8.300 nan 0.000 0.475 82 L N 1.126 122.135 121.223 -0.358 0.000 2.046 82 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 82 L C 2.485 179.012 176.870 -0.572 0.000 1.077 82 L CA 2.093 56.636 54.840 -0.495 0.000 0.747 82 L CB -1.439 40.508 42.059 -0.187 0.000 0.896 82 L HN 0.220 nan 8.230 nan 0.000 0.432 83 A N -1.016 121.375 122.820 -0.714 0.000 1.877 83 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 83 A C 2.187 179.373 177.584 -0.664 0.000 1.186 83 A CA 1.633 53.202 52.037 -0.780 0.000 0.620 83 A CB -0.587 17.962 19.000 -0.751 0.000 0.822 83 A HN 0.494 nan 8.150 nan 0.000 0.443 84 E N 0.327 120.229 120.200 -0.496 0.000 2.077 84 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 84 E C 2.409 178.749 176.600 -0.433 0.000 0.989 84 E CA 1.396 57.569 56.400 -0.378 0.000 0.800 84 E CB -0.456 29.107 29.700 -0.228 0.000 0.746 84 E HN 0.577 nan 8.360 nan 0.000 0.452 85 S N 0.514 115.822 115.700 -0.652 0.000 2.368 85 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 85 S C 1.755 175.964 174.600 -0.652 0.000 1.030 85 S CA 0.780 58.409 58.200 -0.952 0.000 0.999 85 S CB -0.381 62.066 63.200 -1.255 0.000 0.844 85 S HN 0.258 nan 8.310 nan 0.000 0.459 86 F N 2.219 121.835 119.950 -0.556 0.000 2.102 86 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 86 F C 2.208 177.845 175.800 -0.271 0.000 1.105 86 F CA 1.375 59.181 58.000 -0.324 0.000 1.239 86 F CB -0.070 38.788 39.000 -0.236 0.000 0.991 86 F HN 0.039 nan 8.300 nan 0.000 0.474 87 K N -0.760 119.546 120.400 -0.156 0.000 2.097 87 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 87 K C 2.388 178.920 176.600 -0.113 0.000 1.050 87 K CA 1.335 57.525 56.287 -0.161 0.000 0.938 87 K CB -0.374 31.927 32.500 -0.332 0.000 0.718 87 K HN 0.222 nan 8.250 nan 0.000 0.442 88 S N 0.288 115.908 115.700 -0.133 0.000 2.371 88 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 88 S C 1.718 176.347 174.600 0.047 0.000 1.029 88 S CA 0.839 59.026 58.200 -0.022 0.000 0.978 88 S CB -0.162 63.068 63.200 0.050 0.000 0.833 88 S HN 0.336 nan 8.310 nan 0.000 0.466 89 F N 1.520 121.359 119.950 -0.184 0.000 2.387 89 F HA 0.337 4.864 4.527 -0.000 0.000 0.294 89 F C 0.540 176.228 175.800 -0.187 0.000 1.093 89 F CA 0.838 58.758 58.000 -0.133 0.000 1.420 89 F CB 0.012 38.905 39.000 -0.179 0.000 1.086 89 F HN 0.228 nan 8.300 nan 0.000 0.531 90 E N 1.338 121.377 120.200 -0.269 0.000 2.291 90 E HA -0.186 4.164 4.350 -0.000 0.000 0.181 90 E C -2.381 173.987 176.600 -0.387 0.000 1.480 90 E CA -0.008 56.202 56.400 -0.316 0.000 0.674 90 E CB -1.643 27.935 29.700 -0.204 0.000 1.108 90 E HN 0.256 nan 8.360 nan 0.000 0.357 91 P HA 0.042 nan 4.420 nan 0.000 0.274 91 P C -0.017 177.236 177.300 -0.078 0.000 1.231 91 P CA -0.053 62.975 63.100 -0.119 0.000 0.790 91 P CB 0.827 32.487 31.700 -0.066 0.000 0.951 92 D N -0.306 120.108 120.400 0.023 0.000 2.355 92 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 92 D C 0.154 176.526 176.300 0.120 0.000 1.010 92 D CA 0.918 54.961 54.000 0.072 0.000 0.875 92 D CB 0.483 41.332 40.800 0.081 0.000 0.966 92 D HN 0.288 nan 8.370 nan 0.000 0.512 93 S N -0.288 115.473 115.700 0.103 0.000 2.546 93 S HA 0.514 4.984 4.470 -0.000 0.000 0.274 93 S C -0.712 173.907 174.600 0.030 0.000 1.121 93 S CA -0.677 57.568 58.200 0.076 0.000 0.887 93 S CB 3.141 66.370 63.200 0.049 0.000 1.094 93 S HN -0.199 nan 8.310 nan 0.000 0.474 94 V N 2.552 122.462 119.914 -0.007 0.000 2.531 94 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 94 V C -0.820 175.225 176.094 -0.082 0.000 1.034 94 V CA -0.611 61.681 62.300 -0.014 0.000 0.865 94 V CB 1.867 33.725 31.823 0.058 0.000 0.995 94 V HN 0.708 nan 8.190 nan 0.000 0.424 95 V N 4.336 124.196 119.914 -0.090 0.000 2.347 95 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 95 V C -0.354 175.654 176.094 -0.144 0.000 1.021 95 V CA -0.662 61.516 62.300 -0.202 0.000 0.847 95 V CB 1.216 32.907 31.823 -0.220 0.000 0.990 95 V HN 0.862 nan 8.190 nan 0.000 0.444 96 H N 4.847 123.733 119.070 -0.306 0.000 2.787 96 H HA 0.421 4.977 4.556 -0.000 0.000 0.275 96 H C -0.196 175.007 175.328 -0.209 0.000 1.183 96 H CA -1.251 54.698 56.048 -0.165 0.000 1.290 96 H CB 0.375 30.097 29.762 -0.067 0.000 1.438 96 H HN 0.567 nan 8.280 nan 0.000 0.487 97 F N 1.269 121.305 119.950 0.143 0.000 2.704 97 F HA 0.237 4.764 4.527 -0.000 0.000 0.304 97 F C 2.081 177.896 175.800 0.025 0.000 1.094 97 F CA 0.050 58.061 58.000 0.018 0.000 1.275 97 F CB 0.875 39.899 39.000 0.039 0.000 1.073 97 F HN 0.632 nan 8.300 nan 0.000 0.586 98 G N 1.682 110.687 108.800 0.341 0.000 3.090 98 G HA2 0.251 4.211 3.960 -0.000 0.000 0.259 98 G HA3 0.251 4.211 3.960 -0.000 0.000 0.259 98 G C -0.163 174.869 174.900 0.219 0.000 0.797 98 G CA 0.090 45.376 45.100 0.310 0.000 2.032 98 G HN 0.283 nan 8.290 nan 0.000 0.614 99 E N -0.226 120.037 120.200 0.105 0.000 2.416 99 E HA 0.197 4.547 4.350 -0.000 0.000 0.273 99 E C -0.819 175.878 176.600 0.160 0.000 0.935 99 E CA -1.015 55.448 56.400 0.104 0.000 0.784 99 E CB 1.441 31.152 29.700 0.018 0.000 1.301 99 E HN 0.036 nan 8.360 nan 0.000 0.454 100 Q N 2.279 122.203 119.800 0.207 0.000 2.286 100 Q HA 0.028 4.368 4.340 -0.000 0.000 0.265 100 Q C 0.230 176.332 176.000 0.169 0.000 1.080 100 Q CA 0.409 56.376 55.803 0.273 0.000 0.906 100 Q CB 0.484 29.442 28.738 0.368 0.000 1.227 100 Q HN 0.555 nan 8.270 nan 0.000 0.409 101 R N 1.425 121.939 120.500 0.023 0.000 2.362 101 R HA 0.203 4.543 4.340 -0.000 0.000 0.227 101 R C 0.461 176.227 176.300 -0.889 0.000 0.905 101 R CA -0.060 55.776 56.100 -0.441 0.000 1.067 101 R CB 0.264 30.453 30.300 -0.186 0.000 1.078 101 R HN 0.303 nan 8.270 nan 0.000 0.516 102 S N -0.178 115.246 115.700 -0.459 0.000 2.499 102 S HA 0.521 4.991 4.470 -0.000 0.000 0.275 102 S C 1.167 175.574 174.600 -0.322 0.000 1.257 102 S CA -0.146 57.745 58.200 -0.515 0.000 1.050 102 S CB 1.285 63.930 63.200 -0.925 0.000 0.937 102 S HN 0.421 nan 8.310 nan 0.000 0.490 103 A N 7.416 130.126 122.820 -0.185 0.000 1.855 103 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 103 A C -0.597 177.003 177.584 0.027 0.000 1.191 103 A CA 1.091 53.206 52.037 0.130 0.000 0.613 103 A CB -1.793 17.491 19.000 0.472 0.000 0.829 103 A HN 0.706 nan 8.150 nan 0.000 0.442 104 P HA -0.189 nan 4.420 nan 0.000 0.215 104 P C 1.416 178.627 177.300 -0.148 0.000 1.153 104 P CA 1.269 64.389 63.100 0.034 0.000 0.853 104 P CB -0.201 31.564 31.700 0.108 0.000 0.788 105 Y N 1.106 121.220 120.300 -0.309 0.000 2.165 105 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 105 Y C 2.421 178.208 175.900 -0.188 0.000 1.155 105 Y CA 2.194 60.108 58.100 -0.311 0.000 1.164 105 Y CB -0.748 37.443 38.460 -0.447 0.000 0.978 105 Y HN 0.009 nan 8.280 nan 0.000 0.513 106 S N -0.972 114.742 115.700 0.022 0.000 2.507 106 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 106 S C 1.376 175.952 174.600 -0.039 0.000 0.988 106 S CA 1.052 59.292 58.200 0.066 0.000 0.944 106 S CB -0.281 63.038 63.200 0.198 0.000 0.762 106 S HN 0.398 nan 8.310 nan 0.000 0.526 107 M N 0.400 119.851 119.600 -0.248 0.000 2.356 107 M HA 0.445 4.925 4.480 -0.000 0.000 0.262 107 M C 1.266 177.422 176.300 -0.240 0.000 1.097 107 M CA -0.236 54.868 55.300 -0.326 0.000 0.991 107 M CB -0.788 31.286 32.600 -0.876 0.000 1.450 107 M HN 0.314 nan 8.290 nan 0.000 0.495 108 I N 1.294 121.703 120.570 -0.269 0.000 2.179 108 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 108 I C 0.394 176.404 176.117 -0.179 0.000 1.088 108 I CA 1.321 62.473 61.300 -0.248 0.000 1.357 108 I CB -0.011 37.755 38.000 -0.390 0.000 1.051 108 I HN 0.330 nan 8.210 nan 0.000 0.409 109 D N -2.983 117.307 120.400 -0.183 0.000 2.792 109 D HA 0.098 4.738 4.640 -0.000 0.000 0.335 109 D C 0.518 176.736 176.300 -0.137 0.000 1.353 109 D CA -0.770 53.152 54.000 -0.130 0.000 0.839 109 D CB 0.583 41.310 40.800 -0.122 0.000 1.396 109 D HN -0.242 nan 8.370 nan 0.000 0.479 110 R N 0.010 120.440 120.500 -0.117 0.000 2.083 110 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 110 R C 1.879 178.101 176.300 -0.129 0.000 1.137 110 R CA 2.459 58.474 56.100 -0.141 0.000 0.951 110 R CB -0.490 29.748 30.300 -0.104 0.000 0.851 110 R HN 0.565 nan 8.270 nan 0.000 0.434 111 S N 0.091 115.735 115.700 -0.093 0.000 2.383 111 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 111 S C 2.010 176.598 174.600 -0.019 0.000 1.030 111 S CA 1.234 59.403 58.200 -0.052 0.000 1.002 111 S CB -0.298 62.871 63.200 -0.050 0.000 0.829 111 S HN 0.408 nan 8.310 nan 0.000 0.467 112 R N 0.896 121.337 120.500 -0.098 0.000 2.153 112 R HA 0.285 4.625 4.340 -0.000 0.000 0.218 112 R C 2.670 178.984 176.300 0.024 0.000 1.072 112 R CA 0.963 57.012 56.100 -0.085 0.000 0.990 112 R CB -0.544 29.485 30.300 -0.452 0.000 0.889 112 R HN 0.589 nan 8.270 nan 0.000 0.452 113 A N 0.238 122.998 122.820 -0.101 0.000 1.897 113 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 113 A C 2.199 179.696 177.584 -0.146 0.000 1.181 113 A CA 1.028 52.949 52.037 -0.193 0.000 0.620 113 A CB -0.373 18.256 19.000 -0.618 0.000 0.821 113 A HN 0.106 nan 8.150 nan 0.000 0.443 114 V N -1.216 118.629 119.914 -0.114 0.000 2.358 114 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 114 V C 2.358 178.506 176.094 0.090 0.000 1.047 114 V CA 2.048 64.325 62.300 -0.038 0.000 1.035 114 V CB -0.925 30.873 31.823 -0.042 0.000 0.658 114 V HN 0.744 nan 8.190 nan 0.000 0.452 115 Y N 1.373 121.705 120.300 0.052 0.000 2.181 115 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 115 Y C 2.591 178.615 175.900 0.205 0.000 1.146 115 Y CA 2.340 60.529 58.100 0.148 0.000 1.164 115 Y CB -0.645 37.920 38.460 0.174 0.000 0.982 115 Y HN 0.229 nan 8.280 nan 0.000 0.515 116 T N 0.967 115.626 114.554 0.175 0.000 2.652 116 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 116 T C 1.741 176.458 174.700 0.028 0.000 1.039 116 T CA 1.940 64.112 62.100 0.120 0.000 1.153 116 T CB -0.252 68.770 68.868 0.256 0.000 0.863 116 T HN 0.489 nan 8.240 nan 0.000 0.428 117 Q N -0.317 119.518 119.800 0.058 0.000 2.083 117 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 117 Q C 2.238 178.267 176.000 0.049 0.000 0.969 117 Q CA 1.498 57.347 55.803 0.076 0.000 0.838 117 Q CB -0.271 28.531 28.738 0.106 0.000 0.900 117 Q HN 0.699 nan 8.270 nan 0.000 0.436 118 H N 1.188 120.232 119.070 -0.043 0.000 2.299 118 H HA -0.121 4.435 4.556 -0.000 0.000 0.302 118 H C 1.949 177.233 175.328 -0.072 0.000 1.078 118 H CA 2.070 58.093 56.048 -0.042 0.000 1.323 118 H CB -0.124 29.618 29.762 -0.035 0.000 1.381 118 H HN 0.209 nan 8.280 nan 0.000 0.498 119 N N -0.314 118.289 118.700 -0.162 0.000 2.069 119 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 119 N C 1.558 177.001 175.510 -0.111 0.000 1.031 119 N CA 1.969 54.889 53.050 -0.218 0.000 0.852 119 N CB -0.143 38.013 38.487 -0.553 0.000 1.018 119 N HN 0.345 nan 8.380 nan 0.000 0.423 120 N N -0.310 118.349 118.700 -0.068 0.000 2.080 120 N HA -0.084 4.656 4.740 -0.000 0.000 0.189 120 N C 1.767 177.299 175.510 0.036 0.000 1.036 120 N CA 1.285 54.346 53.050 0.019 0.000 0.846 120 N CB -0.725 37.782 38.487 0.033 0.000 1.015 120 N HN 0.094 nan 8.380 nan 0.000 0.423 121 V N 1.502 121.422 119.914 0.011 0.000 2.307 121 V HA -0.142 3.977 4.120 -0.000 0.000 0.245 121 V C 2.149 178.243 176.094 -0.001 0.000 1.045 121 V CA 1.095 63.415 62.300 0.033 0.000 1.024 121 V CB -0.392 31.465 31.823 0.057 0.000 0.651 121 V HN 0.198 nan 8.190 nan 0.000 0.449 122 I N 1.295 121.792 120.570 -0.122 0.000 2.315 122 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 122 I C 2.621 178.728 176.117 -0.017 0.000 1.117 122 I CA 1.774 62.991 61.300 -0.138 0.000 1.404 122 I CB -1.980 35.768 38.000 -0.421 0.000 1.071 122 I HN 0.352 nan 8.210 nan 0.000 0.419 123 G N 0.213 109.016 108.800 0.005 0.000 2.418 123 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 123 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 123 G C 1.673 176.660 174.900 0.145 0.000 1.158 123 G CA 1.383 46.546 45.100 0.104 0.000 0.771 123 G HN 0.334 nan 8.290 nan 0.000 0.545 124 T N 1.183 115.852 114.554 0.191 0.000 2.821 124 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 124 T C 2.405 177.208 174.700 0.171 0.000 1.046 124 T CA 0.607 62.832 62.100 0.208 0.000 1.139 124 T CB -0.135 68.869 68.868 0.227 0.000 0.871 124 T HN 0.130 nan 8.240 nan 0.000 0.454 125 L N 1.034 122.360 121.223 0.171 0.000 2.046 125 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 125 L C 2.549 179.643 176.870 0.373 0.000 1.077 125 L CA 0.991 55.984 54.840 0.256 0.000 0.747 125 L CB -0.526 41.666 42.059 0.222 0.000 0.896 125 L HN 0.190 nan 8.230 nan 0.000 0.432 126 N N -0.393 118.474 118.700 0.278 0.000 2.166 126 N HA -0.153 4.586 4.740 -0.000 0.000 0.186 126 N C 1.819 177.576 175.510 0.412 0.000 1.019 126 N CA 1.114 54.391 53.050 0.379 0.000 0.856 126 N CB -0.447 38.267 38.487 0.378 0.000 0.993 126 N HN 0.077 nan 8.380 nan 0.000 0.426 127 V N 1.323 121.376 119.914 0.232 0.000 2.343 127 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 127 V C 2.298 178.495 176.094 0.173 0.000 1.051 127 V CA 1.179 63.566 62.300 0.146 0.000 1.036 127 V CB -0.481 31.337 31.823 -0.009 0.000 0.654 127 V HN 0.246 nan 8.190 nan 0.000 0.451 128 L N -1.575 119.766 121.223 0.196 0.000 2.046 128 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 128 L C 2.369 179.346 176.870 0.178 0.000 1.077 128 L CA 1.698 56.642 54.840 0.173 0.000 0.747 128 L CB -0.578 41.552 42.059 0.119 0.000 0.896 128 L HN 0.239 nan 8.230 nan 0.000 0.432 129 F N -0.206 119.860 119.950 0.192 0.000 2.234 129 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 129 F C 2.538 178.296 175.800 -0.070 0.000 1.087 129 F CA 1.067 59.078 58.000 0.018 0.000 1.340 129 F CB -0.410 38.535 39.000 -0.091 0.000 1.031 129 F HN 0.000 nan 8.300 nan 0.000 0.500 130 A N 0.157 123.134 122.820 0.261 0.000 1.898 130 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 130 A C 2.207 179.445 177.584 -0.576 0.000 1.181 130 A CA 1.346 53.356 52.037 -0.045 0.000 0.620 130 A CB -0.934 18.039 19.000 -0.045 0.000 0.819 130 A HN 0.366 nan 8.150 nan 0.000 0.442 131 I N -0.449 119.906 120.570 -0.360 0.000 2.179 131 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 131 I C 2.598 178.581 176.117 -0.224 0.000 1.088 131 I CA 1.812 62.964 61.300 -0.247 0.000 1.357 131 I CB -0.219 37.810 38.000 0.048 0.000 1.051 131 I HN 0.370 nan 8.210 nan 0.000 0.409 132 K N 0.653 120.909 120.400 -0.240 0.000 2.032 132 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 132 K C 2.221 178.562 176.600 -0.432 0.000 1.048 132 K CA 2.085 58.156 56.287 -0.360 0.000 0.927 132 K CB -0.054 32.019 32.500 -0.712 0.000 0.712 132 K HN 0.142 nan 8.250 nan 0.000 0.441 133 E N -0.612 119.243 120.200 -0.574 0.000 2.112 133 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 133 E C 1.489 177.641 176.600 -0.747 0.000 0.979 133 E CA 1.099 57.042 56.400 -0.762 0.000 0.814 133 E CB -0.176 28.863 29.700 -1.101 0.000 0.762 133 E HN 0.508 nan 8.360 nan 0.000 0.460 134 F N -1.142 118.670 119.950 -0.230 0.000 2.717 134 F HA 0.525 5.052 4.527 -0.000 0.000 0.297 134 F C 1.436 177.282 175.800 0.078 0.000 1.113 134 F CA 0.273 58.200 58.000 -0.121 0.000 1.319 134 F CB 1.308 40.200 39.000 -0.180 0.000 1.097 134 F HN 0.231 nan 8.300 nan 0.000 0.595 135 G N 0.879 109.772 108.800 0.156 0.000 4.341 135 G HA2 0.121 4.081 3.960 -0.000 0.000 0.252 135 G HA3 0.121 4.081 3.960 -0.000 0.000 0.252 135 G C 0.602 175.604 174.900 0.169 0.000 2.181 135 G CA -0.303 44.974 45.100 0.295 0.000 0.602 135 G HN 0.262 nan 8.290 nan 0.000 0.346 136 E N 0.060 120.290 120.200 0.050 0.000 2.273 136 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 136 E C 1.038 177.681 176.600 0.072 0.000 1.002 136 E CA 1.254 57.668 56.400 0.023 0.000 0.828 136 E CB 0.101 29.782 29.700 -0.032 0.000 0.747 136 E HN 0.582 nan 8.360 nan 0.000 0.491 137 E N 0.153 120.409 120.200 0.093 0.000 2.479 137 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 137 E C 0.211 176.891 176.600 0.134 0.000 1.049 137 E CA -0.196 56.260 56.400 0.093 0.000 0.870 137 E CB 0.266 30.009 29.700 0.071 0.000 0.944 137 E HN 0.216 nan 8.360 nan 0.000 0.492 138 C N 2.390 121.801 119.300 0.185 0.000 2.648 138 C HA -0.015 4.445 4.460 -0.000 0.000 0.415 138 C C 0.643 175.775 174.990 0.237 0.000 1.366 138 C CA -0.276 58.877 59.018 0.225 0.000 1.756 138 C CB -1.097 26.851 27.740 0.346 0.000 2.549 138 C HN 0.385 nan 8.230 nan 0.000 0.597 139 H N 5.530 124.659 119.070 0.099 0.000 2.742 139 H HA 0.388 4.943 4.556 -0.000 0.000 0.302 139 H C -0.457 174.914 175.328 0.071 0.000 1.069 139 H CA -0.755 55.337 56.048 0.074 0.000 1.446 139 H CB 0.796 30.590 29.762 0.054 0.000 1.462 139 H HN 0.722 nan 8.280 nan 0.000 0.499 140 L N 6.972 128.196 121.223 0.003 0.000 2.260 140 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 140 L C -1.202 175.473 176.870 -0.324 0.000 1.057 140 L CA -0.373 54.405 54.840 -0.103 0.000 0.811 140 L CB 0.858 42.947 42.059 0.049 0.000 1.184 140 L HN 0.407 nan 8.230 nan 0.000 0.429 141 V N 5.451 125.142 119.914 -0.373 0.000 2.294 141 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 141 V C 0.081 176.036 176.094 -0.232 0.000 1.027 141 V CA -0.686 61.397 62.300 -0.362 0.000 0.823 141 V CB 0.779 32.380 31.823 -0.370 0.000 1.030 141 V HN 0.747 nan 8.190 nan 0.000 0.457 142 K N 5.196 125.504 120.400 -0.153 0.000 2.130 142 K HA 0.481 4.801 4.320 -0.000 0.000 0.268 142 K C -0.870 175.639 176.600 -0.150 0.000 0.983 142 K CA -0.491 55.736 56.287 -0.101 0.000 0.893 142 K CB 1.139 33.649 32.500 0.017 0.000 1.066 142 K HN 0.380 nan 8.250 nan 0.000 0.450 143 L N 4.790 125.901 121.223 -0.187 0.000 2.261 143 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 143 L C 0.841 177.673 176.870 -0.064 0.000 1.059 143 L CA 0.318 55.083 54.840 -0.126 0.000 0.816 143 L CB 0.207 42.200 42.059 -0.109 0.000 1.191 143 L HN 1.016 nan 8.230 nan 0.000 0.431 144 G N 2.917 111.692 108.800 -0.041 0.000 3.372 144 G HA2 0.397 4.357 3.960 -0.000 0.000 0.178 144 G HA3 0.397 4.357 3.960 -0.000 0.000 0.178 144 G C -0.365 174.529 174.900 -0.010 0.000 1.817 144 G CA 0.134 45.204 45.100 -0.050 0.000 0.996 144 G HN 0.481 nan 8.290 nan 0.000 0.559 145 T N -1.672 112.865 114.554 -0.028 0.000 3.168 145 T HA 0.213 4.563 4.350 -0.000 0.000 0.373 145 T C 0.640 175.349 174.700 0.015 0.000 1.681 145 T CA -0.571 61.558 62.100 0.048 0.000 1.135 145 T CB 1.056 69.992 68.868 0.113 0.000 1.477 145 T HN 0.103 nan 8.240 nan 0.000 0.480 146 M N 2.489 122.155 119.600 0.109 0.000 2.358 146 M HA 0.101 4.581 4.480 -0.000 0.000 0.264 146 M C 2.318 178.694 176.300 0.126 0.000 1.064 146 M CA 1.855 57.262 55.300 0.178 0.000 1.093 146 M CB -1.314 31.378 32.600 0.152 0.000 1.401 146 M HN 0.850 nan 8.290 nan 0.000 0.440 147 G N -0.279 108.581 108.800 0.101 0.000 2.498 147 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 147 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 147 G C 1.453 176.303 174.900 -0.084 0.000 1.119 147 G CA 0.313 45.411 45.100 -0.002 0.000 0.766 147 G HN 0.511 nan 8.290 nan 0.000 0.552 148 E N -0.414 119.683 120.200 -0.172 0.000 2.153 148 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 148 E C 1.733 178.190 176.600 -0.238 0.000 0.988 148 E CA 0.902 57.126 56.400 -0.295 0.000 0.811 148 E CB -0.194 29.203 29.700 -0.504 0.000 0.746 148 E HN 0.755 nan 8.360 nan 0.000 0.466 149 Y N 0.149 120.444 120.300 -0.009 0.000 2.519 149 Y HA 0.086 4.636 4.550 -0.000 0.000 0.287 149 Y C 1.644 177.577 175.900 0.055 0.000 1.128 149 Y CA 0.102 58.216 58.100 0.023 0.000 1.282 149 Y CB 0.005 38.401 38.460 -0.107 0.000 1.027 149 Y HN 0.064 nan 8.280 nan 0.000 0.551 150 G N 0.780 109.660 108.800 0.134 0.000 2.569 150 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.259 150 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.259 150 G C 0.004 174.969 174.900 0.108 0.000 1.263 150 G CA 0.154 45.288 45.100 0.056 0.000 0.928 150 G HN 0.503 nan 8.290 nan 0.000 0.572 151 T N -0.413 114.167 114.554 0.043 0.000 3.401 151 T HA 0.651 5.001 4.350 -0.000 0.000 0.341 151 T C -1.767 173.018 174.700 0.141 0.000 1.674 151 T CA -0.196 61.943 62.100 0.065 0.000 1.600 151 T CB 1.686 70.352 68.868 -0.337 0.000 0.974 151 T HN 0.737 nan 8.240 nan 0.000 0.672 152 P HA 0.317 nan 4.420 nan 0.000 0.274 152 P C 0.228 177.661 177.300 0.221 0.000 1.256 152 P CA -0.461 62.750 63.100 0.186 0.000 0.795 152 P CB 0.912 32.742 31.700 0.218 0.000 1.038 153 N N -0.666 118.112 118.700 0.129 0.000 2.434 153 N HA 0.069 4.809 4.740 -0.000 0.000 0.196 153 N C 0.303 175.747 175.510 -0.110 0.000 1.183 153 N CA -0.119 52.955 53.050 0.040 0.000 0.849 153 N CB -0.713 37.762 38.487 -0.020 0.000 0.992 153 N HN 0.399 nan 8.380 nan 0.000 0.460 154 I N -4.363 116.244 120.570 0.062 0.000 3.108 154 I HA 0.529 4.699 4.170 -0.000 0.000 0.312 154 I C -0.650 175.625 176.117 0.263 0.000 1.095 154 I CA -1.278 60.055 61.300 0.056 0.000 1.000 154 I CB 1.119 39.152 38.000 0.056 0.000 1.229 154 I HN -0.316 nan 8.210 nan 0.000 0.454 155 D N 2.481 123.029 120.400 0.246 0.000 2.443 155 D HA 0.323 4.963 4.640 -0.000 0.000 0.239 155 D C -0.300 176.049 176.300 0.082 0.000 1.136 155 D CA 0.606 54.715 54.000 0.182 0.000 0.879 155 D CB 0.990 41.865 40.800 0.124 0.000 1.195 155 D HN 0.381 nan 8.370 nan 0.000 0.443 156 I N 2.874 123.335 120.570 -0.182 0.000 2.331 156 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 156 I C 0.933 176.723 176.117 -0.545 0.000 0.998 156 I CA -0.537 60.403 61.300 -0.600 0.000 1.267 156 I CB 0.829 38.340 38.000 -0.816 0.000 1.386 156 I HN 0.086 nan 8.210 nan 0.000 0.476 157 E N 5.386 125.220 120.200 -0.610 0.000 2.302 157 E HA 0.266 4.616 4.350 -0.000 0.000 0.255 157 E C -0.502 175.896 176.600 -0.336 0.000 1.099 157 E CA -0.582 55.666 56.400 -0.254 0.000 0.929 157 E CB 0.726 30.465 29.700 0.064 0.000 1.203 157 E HN 0.439 nan 8.360 nan 0.000 0.459 158 E N 0.513 120.672 120.200 -0.068 0.000 1.892 158 E HA 0.275 4.625 4.350 -0.000 0.000 0.271 158 E C 0.552 177.208 176.600 0.093 0.000 1.146 158 E CA 0.086 56.507 56.400 0.034 0.000 1.096 158 E CB -0.222 29.541 29.700 0.105 0.000 1.155 158 E HN 0.807 nan 8.360 nan 0.000 0.458 159 G N 2.242 111.085 108.800 0.073 0.000 2.417 159 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.233 159 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.233 159 G C -0.168 174.514 174.900 -0.363 0.000 1.103 159 G CA 0.136 45.142 45.100 -0.156 0.000 0.647 159 G HN 0.459 nan 8.290 nan 0.000 0.512 160 Y N -0.359 120.081 120.300 0.234 0.000 2.576 160 Y HA 0.811 5.361 4.550 -0.000 0.000 0.346 160 Y C 0.106 176.147 175.900 0.234 0.000 1.018 160 Y CA -0.956 57.281 58.100 0.227 0.000 1.050 160 Y CB 1.996 40.547 38.460 0.152 0.000 1.280 160 Y HN 0.330 nan 8.280 nan 0.000 0.474 161 I N 0.754 121.530 120.570 0.343 0.000 2.607 161 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 161 I C -1.201 174.996 176.117 0.134 0.000 1.129 161 I CA -0.366 61.061 61.300 0.211 0.000 1.042 161 I CB 1.818 39.882 38.000 0.106 0.000 1.242 161 I HN 0.627 nan 8.210 nan 0.000 0.421 162 T N 8.018 122.634 114.554 0.103 0.000 2.728 162 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 162 T C -0.167 174.561 174.700 0.048 0.000 0.940 162 T CA 0.012 62.154 62.100 0.071 0.000 1.013 162 T CB 0.217 69.121 68.868 0.060 0.000 0.912 162 T HN 0.285 nan 8.240 nan 0.000 0.484 163 I N 2.427 123.021 120.570 0.041 0.000 2.530 163 I HA 0.351 4.521 4.170 -0.000 0.000 0.297 163 I C 0.279 176.427 176.117 0.053 0.000 1.011 163 I CA -0.708 60.611 61.300 0.032 0.000 1.107 163 I CB 2.202 40.205 38.000 0.005 0.000 1.285 163 I HN 0.429 nan 8.210 nan 0.000 0.436 164 T N 3.477 118.068 114.554 0.061 0.000 2.788 164 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 164 T C -1.041 173.734 174.700 0.124 0.000 1.009 164 T CA -0.338 61.805 62.100 0.071 0.000 0.949 164 T CB 0.078 68.972 68.868 0.044 0.000 0.946 164 T HN 0.395 nan 8.240 nan 0.000 0.453 165 H N 3.622 122.693 119.070 0.001 0.000 2.609 165 H HA 0.391 4.947 4.556 -0.000 0.000 0.344 165 H C 0.176 175.504 175.328 -0.000 0.000 1.040 165 H CA -0.628 55.419 56.048 -0.001 0.000 1.216 165 H CB 0.465 30.226 29.762 -0.002 0.000 1.529 165 H HN 0.456 nan 8.280 nan 0.000 0.519 166 N N 3.754 122.234 118.700 -0.367 0.000 2.714 166 N HA -0.182 4.558 4.740 -0.000 0.000 0.252 166 N C 1.005 176.437 175.510 -0.130 0.000 1.014 166 N CA 1.677 54.548 53.050 -0.299 0.000 0.735 166 N CB -1.330 36.902 38.487 -0.425 0.000 0.924 166 N HN 1.139 nan 8.380 nan 0.000 0.540 167 G N -1.526 107.233 108.800 -0.069 0.000 2.184 167 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.264 167 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.264 167 G C 0.140 175.032 174.900 -0.014 0.000 0.975 167 G CA 0.714 45.794 45.100 -0.033 0.000 0.642 167 G HN 0.619 nan 8.290 nan 0.000 0.536 168 R N -0.261 120.237 120.500 -0.003 0.000 2.740 168 R HA 0.676 5.016 4.340 -0.000 0.000 0.282 168 R C -0.748 175.576 176.300 0.040 0.000 0.969 168 R CA -0.457 55.653 56.100 0.017 0.000 0.918 168 R CB 1.737 32.049 30.300 0.019 0.000 1.175 168 R HN 0.131 nan 8.270 nan 0.000 0.464 169 T N 0.544 115.119 114.554 0.035 0.000 2.885 169 T HA 0.433 4.783 4.350 -0.000 0.000 0.285 169 T C -1.130 173.594 174.700 0.040 0.000 1.019 169 T CA -0.607 61.517 62.100 0.040 0.000 1.010 169 T CB 1.684 70.570 68.868 0.030 0.000 1.022 169 T HN 0.467 nan 8.240 nan 0.000 0.466 170 D N -0.005 120.422 120.400 0.045 0.000 2.648 170 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 170 D C -1.355 174.976 176.300 0.051 0.000 1.244 170 D CA -0.276 53.751 54.000 0.044 0.000 0.772 170 D CB 2.011 42.840 40.800 0.048 0.000 1.379 170 D HN 0.373 nan 8.370 nan 0.000 0.428 171 T N 1.992 116.579 114.554 0.054 0.000 2.772 171 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 171 T C -0.215 174.557 174.700 0.120 0.000 0.994 171 T CA -0.374 61.774 62.100 0.080 0.000 0.951 171 T CB 0.303 69.199 68.868 0.046 0.000 0.933 171 T HN 0.167 nan 8.240 nan 0.000 0.447 172 L N 4.016 125.336 121.223 0.162 0.000 2.279 172 L HA 0.620 4.960 4.340 -0.000 0.000 0.262 172 L C -2.449 174.604 176.870 0.305 0.000 1.019 172 L CA -3.080 51.879 54.840 0.198 0.000 0.823 172 L CB 1.195 43.317 42.059 0.106 0.000 1.358 172 L HN 0.293 nan 8.230 nan 0.000 0.432 173 P HA -0.028 nan 4.420 nan 0.000 0.268 173 P C -1.209 176.203 177.300 0.186 0.000 1.205 173 P CA -0.013 63.228 63.100 0.235 0.000 0.771 173 P CB 0.163 32.002 31.700 0.231 0.000 0.858 174 Y N 5.159 125.502 120.300 0.072 0.000 2.526 174 Y HA 0.123 4.672 4.550 -0.000 0.000 0.330 174 Y C -1.789 174.191 175.900 0.132 0.000 1.156 174 Y CA -1.614 56.562 58.100 0.125 0.000 1.419 174 Y CB -0.355 38.228 38.460 0.205 0.000 1.250 174 Y HN 0.396 nan 8.280 nan 0.000 0.540 175 P HA -0.041 nan 4.420 nan 0.000 0.262 175 P C -1.168 176.284 177.300 0.254 0.000 1.182 175 P CA 0.392 63.536 63.100 0.073 0.000 0.761 175 P CB 0.431 32.087 31.700 -0.072 0.000 0.795 176 K N 3.375 123.883 120.400 0.180 0.000 2.182 176 K HA 0.342 4.662 4.320 -0.000 0.000 0.262 176 K C 0.042 176.702 176.600 0.099 0.000 0.957 176 K CA -0.381 55.985 56.287 0.132 0.000 0.842 176 K CB 1.584 34.117 32.500 0.056 0.000 1.099 176 K HN 0.446 nan 8.250 nan 0.000 0.438 177 Q N 1.128 120.973 119.800 0.075 0.000 3.429 177 Q HA 0.359 4.699 4.340 -0.000 0.000 0.237 177 Q C -0.835 175.162 176.000 -0.005 0.000 0.932 177 Q CA -0.522 55.308 55.803 0.045 0.000 0.731 177 Q CB 1.581 30.356 28.738 0.062 0.000 1.383 177 Q HN 0.664 nan 8.270 nan 0.000 0.446 178 A N 1.114 123.916 122.820 -0.030 0.000 2.407 178 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 178 A C 0.816 178.364 177.584 -0.060 0.000 1.082 178 A CA -0.153 51.843 52.037 -0.068 0.000 0.785 178 A CB 0.415 19.375 19.000 -0.066 0.000 1.020 178 A HN 0.596 nan 8.150 nan 0.000 0.489 179 S N -0.168 115.483 115.700 -0.081 0.000 2.651 179 S HA 0.488 4.958 4.470 -0.000 0.000 0.246 179 S C 0.005 174.718 174.600 0.188 0.000 1.039 179 S CA 0.266 58.475 58.200 0.015 0.000 1.013 179 S CB -0.818 62.375 63.200 -0.012 0.000 0.861 179 S HN 1.865 nan 8.310 nan 0.000 0.485 180 S N -0.643 115.111 115.700 0.090 0.000 2.567 180 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 180 S C -0.153 174.362 174.600 -0.142 0.000 1.152 180 S CA -0.878 57.313 58.200 -0.015 0.000 0.835 180 S CB -0.322 63.108 63.200 0.383 0.000 1.115 180 S HN 0.039 nan 8.310 nan 0.000 0.459 181 F N 0.536 120.452 119.950 -0.057 0.000 2.293 181 F HA 0.011 4.537 4.527 -0.000 0.000 0.300 181 F C 2.187 177.961 175.800 -0.043 0.000 1.086 181 F CA 1.527 59.499 58.000 -0.045 0.000 1.375 181 F CB -0.283 38.684 39.000 -0.054 0.000 1.045 181 F HN 0.820 nan 8.300 nan 0.000 0.516 182 Y N 0.419 120.765 120.300 0.077 0.000 2.153 182 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 182 Y C 2.341 178.189 175.900 -0.088 0.000 1.127 182 Y CA 1.785 59.872 58.100 -0.022 0.000 1.131 182 Y CB -1.198 37.199 38.460 -0.105 0.000 0.995 182 Y HN 0.033 nan 8.280 nan 0.000 0.505 183 H N 0.092 118.750 119.070 -0.687 0.000 2.387 183 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 183 H C 2.200 177.221 175.328 -0.513 0.000 1.099 183 H CA 2.173 57.795 56.048 -0.710 0.000 1.315 183 H CB -0.312 29.305 29.762 -0.241 0.000 1.380 183 H HN 0.356 nan 8.280 nan 0.000 0.513 184 L N 0.015 121.086 121.223 -0.253 0.000 2.046 184 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 184 L C 2.643 179.054 176.870 -0.764 0.000 1.077 184 L CA 1.387 56.007 54.840 -0.368 0.000 0.747 184 L CB -0.449 41.518 42.059 -0.153 0.000 0.896 184 L HN 0.403 nan 8.230 nan 0.000 0.432 185 S N -0.692 114.711 115.700 -0.496 0.000 2.400 185 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 185 S C 2.038 176.445 174.600 -0.322 0.000 1.025 185 S CA 0.842 58.826 58.200 -0.360 0.000 0.993 185 S CB -0.237 62.901 63.200 -0.103 0.000 0.808 185 S HN 0.262 nan 8.310 nan 0.000 0.478 186 K N 1.091 121.257 120.400 -0.390 0.000 2.097 186 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 186 K C 2.260 178.722 176.600 -0.230 0.000 1.050 186 K CA 1.043 57.162 56.287 -0.280 0.000 0.938 186 K CB -1.104 31.190 32.500 -0.345 0.000 0.718 186 K HN 0.394 nan 8.250 nan 0.000 0.442 187 V N 1.577 121.314 119.914 -0.295 0.000 2.343 187 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 187 V C 2.251 178.318 176.094 -0.044 0.000 1.051 187 V CA 1.770 63.939 62.300 -0.217 0.000 1.036 187 V CB -0.651 31.077 31.823 -0.158 0.000 0.654 187 V HN 0.295 nan 8.190 nan 0.000 0.451 188 H N -0.073 118.998 119.070 0.002 0.000 2.353 188 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 188 H C 2.219 177.560 175.328 0.020 0.000 1.090 188 H CA 1.602 57.682 56.048 0.054 0.000 1.327 188 H CB -0.686 29.094 29.762 0.030 0.000 1.383 188 H HN 0.419 nan 8.280 nan 0.000 0.508 189 D N 0.442 120.895 120.400 0.088 0.000 2.106 189 D HA -0.118 4.522 4.640 -0.000 0.000 0.191 189 D C 2.320 178.631 176.300 0.018 0.000 0.997 189 D CA 1.532 55.562 54.000 0.049 0.000 0.834 189 D CB -0.299 40.511 40.800 0.017 0.000 0.956 189 D HN 0.205 nan 8.370 nan 0.000 0.448 190 S N -0.429 115.259 115.700 -0.020 0.000 2.370 190 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 190 S C 1.778 176.296 174.600 -0.136 0.000 1.033 190 S CA 1.107 59.300 58.200 -0.011 0.000 1.011 190 S CB -0.433 62.736 63.200 -0.052 0.000 0.852 190 S HN 0.457 nan 8.310 nan 0.000 0.457 191 H N 1.093 120.141 119.070 -0.036 0.000 2.357 191 H HA 0.033 4.588 4.556 -0.000 0.000 0.301 191 H C 2.197 177.454 175.328 -0.118 0.000 1.082 191 H CA 1.162 57.168 56.048 -0.070 0.000 1.342 191 H CB 0.018 29.768 29.762 -0.019 0.000 1.389 191 H HN 0.218 nan 8.280 nan 0.000 0.511 192 N N 0.568 119.291 118.700 0.039 0.000 2.084 192 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 192 N C 1.897 177.344 175.510 -0.105 0.000 1.030 192 N CA 1.079 54.124 53.050 -0.009 0.000 0.849 192 N CB -0.215 38.282 38.487 0.017 0.000 1.012 192 N HN 0.342 nan 8.380 nan 0.000 0.423 193 I N 1.002 121.454 120.570 -0.196 0.000 2.179 193 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 193 I C 2.297 178.045 176.117 -0.615 0.000 1.088 193 I CA 1.040 62.145 61.300 -0.325 0.000 1.357 193 I CB -0.353 37.518 38.000 -0.216 0.000 1.051 193 I HN 0.058 nan 8.210 nan 0.000 0.409 194 A N 0.912 123.155 122.820 -0.962 0.000 1.917 194 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 194 A C 2.258 179.629 177.584 -0.356 0.000 1.182 194 A CA 1.875 53.355 52.037 -0.929 0.000 0.633 194 A CB -1.075 17.561 19.000 -0.606 0.000 0.819 194 A HN 0.498 nan 8.150 nan 0.000 0.448 195 F N 2.127 121.855 119.950 -0.370 0.000 2.102 195 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 195 F C 2.642 178.175 175.800 -0.444 0.000 1.105 195 F CA 2.530 60.335 58.000 -0.325 0.000 1.239 195 F CB -0.929 37.890 39.000 -0.302 0.000 0.991 195 F HN 0.324 nan 8.300 nan 0.000 0.474 196 T N -2.315 111.744 114.554 -0.824 0.000 2.915 196 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 196 T C 2.148 176.470 174.700 -0.630 0.000 1.071 196 T CA 1.384 62.795 62.100 -1.148 0.000 1.132 196 T CB -1.747 66.532 68.868 -0.982 0.000 0.878 196 T HN 0.429 nan 8.240 nan 0.000 0.479 197 C N 1.055 120.121 119.300 -0.390 0.000 2.446 197 C HA 0.006 4.466 4.460 -0.000 0.000 0.277 197 C C 3.221 178.103 174.990 -0.180 0.000 1.275 197 C CA 0.761 59.674 59.018 -0.175 0.000 1.727 197 C CB -0.804 26.900 27.740 -0.060 0.000 2.010 197 C HN 0.589 nan 8.230 nan 0.000 0.486 198 K N 0.371 120.620 120.400 -0.252 0.000 2.031 198 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 198 K C 2.184 178.627 176.600 -0.261 0.000 1.049 198 K CA 1.159 57.329 56.287 -0.196 0.000 0.939 198 K CB -0.911 31.503 32.500 -0.143 0.000 0.717 198 K HN 0.667 nan 8.250 nan 0.000 0.438 199 A N -0.774 121.717 122.820 -0.547 0.000 1.930 199 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 199 A C 1.664 179.173 177.584 -0.125 0.000 1.176 199 A CA 1.255 52.989 52.037 -0.505 0.000 0.632 199 A CB -0.368 17.948 19.000 -1.139 0.000 0.819 199 A HN 0.627 nan 8.150 nan 0.000 0.445 200 W N -1.953 119.150 121.300 -0.329 0.000 2.998 200 W HA 0.414 5.074 4.660 -0.000 0.000 0.336 200 W C 1.402 177.825 176.519 -0.161 0.000 1.112 200 W CA -0.016 57.187 57.345 -0.237 0.000 1.682 200 W CB -0.768 28.527 29.460 -0.275 0.000 1.065 200 W HN 0.601 nan 8.180 nan 0.000 0.570 201 G N 1.128 109.957 108.800 0.049 0.000 2.143 201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 201 G C 0.233 175.162 174.900 0.048 0.000 0.981 201 G CA -0.303 44.815 45.100 0.030 0.000 0.665 201 G HN 0.009 nan 8.290 nan 0.000 0.528 202 I N 1.118 121.725 120.570 0.062 0.000 2.872 202 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 202 I C 1.302 177.470 176.117 0.085 0.000 1.216 202 I CA 0.368 61.718 61.300 0.083 0.000 1.424 202 I CB 0.417 38.460 38.000 0.073 0.000 1.351 202 I HN 0.501 nan 8.210 nan 0.000 0.592 203 R N 4.860 125.434 120.500 0.123 0.000 2.387 203 R HA 0.849 5.189 4.340 -0.000 0.000 0.314 203 R C -1.158 175.307 176.300 0.274 0.000 0.958 203 R CA -0.786 55.401 56.100 0.144 0.000 0.846 203 R CB 1.672 32.014 30.300 0.070 0.000 1.147 203 R HN 0.622 nan 8.270 nan 0.000 0.447 204 A N 1.925 124.916 122.820 0.286 0.000 2.587 204 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 204 A C -1.128 176.568 177.584 0.186 0.000 1.087 204 A CA -0.799 51.419 52.037 0.302 0.000 0.692 204 A CB 2.474 21.658 19.000 0.308 0.000 1.291 204 A HN 0.653 nan 8.150 nan 0.000 0.407 205 T N 1.494 116.068 114.554 0.033 0.000 2.847 205 T HA 0.433 4.783 4.350 -0.000 0.000 0.291 205 T C -1.493 173.031 174.700 -0.293 0.000 0.998 205 T CA -0.193 61.760 62.100 -0.244 0.000 0.967 205 T CB 1.167 69.884 68.868 -0.252 0.000 0.954 205 T HN 0.575 nan 8.240 nan 0.000 0.441 206 D N 3.121 123.256 120.400 -0.441 0.000 2.313 206 D HA 0.292 4.932 4.640 -0.000 0.000 0.239 206 D C -0.393 175.763 176.300 -0.239 0.000 1.142 206 D CA -0.380 53.447 54.000 -0.289 0.000 0.847 206 D CB 0.591 41.165 40.800 -0.377 0.000 1.082 206 D HN 0.395 nan 8.370 nan 0.000 0.480 207 L N 4.209 125.352 121.223 -0.134 0.000 2.270 207 L HA 0.311 4.651 4.340 -0.000 0.000 0.286 207 L C 0.237 177.118 176.870 0.019 0.000 1.059 207 L CA -0.642 54.180 54.840 -0.029 0.000 0.839 207 L CB 0.425 42.476 42.059 -0.013 0.000 1.221 207 L HN 0.140 nan 8.230 nan 0.000 0.431 208 N N 3.869 122.608 118.700 0.065 0.000 2.663 208 N HA 0.075 4.815 4.740 -0.000 0.000 0.250 208 N C -0.171 175.442 175.510 0.172 0.000 1.129 208 N CA 0.044 53.149 53.050 0.092 0.000 0.995 208 N CB 0.744 39.300 38.487 0.114 0.000 1.324 208 N HN 0.588 nan 8.380 nan 0.000 0.512 209 Q N 0.415 120.300 119.800 0.141 0.000 2.299 209 Q HA 0.456 4.796 4.340 -0.000 0.000 0.246 209 Q C 0.594 176.680 176.000 0.143 0.000 0.935 209 Q CA -0.651 55.249 55.803 0.162 0.000 0.887 209 Q CB 0.894 29.710 28.738 0.130 0.000 1.223 209 Q HN 0.550 nan 8.270 nan 0.000 0.439 210 G N 1.028 109.915 108.800 0.145 0.000 2.543 210 G HA2 0.332 4.292 3.960 -0.000 0.000 0.290 210 G HA3 0.332 4.292 3.960 -0.000 0.000 0.290 210 G C -0.729 174.136 174.900 -0.058 0.000 1.310 210 G CA -0.679 44.412 45.100 -0.015 0.000 1.025 210 G HN 0.564 nan 8.290 nan 0.000 0.502 211 V N -0.018 119.736 119.914 -0.266 0.000 2.585 211 V HA 0.141 4.261 4.120 -0.000 0.000 0.296 211 V C 0.515 176.644 176.094 0.060 0.000 1.035 211 V CA -0.311 61.886 62.300 -0.171 0.000 1.084 211 V CB 0.965 32.532 31.823 -0.427 0.000 0.953 211 V HN 0.366 nan 8.190 nan 0.000 0.483 212 V N 6.287 126.280 119.914 0.132 0.000 2.567 212 V HA 0.466 4.586 4.120 -0.000 0.000 0.289 212 V C -0.384 175.867 176.094 0.261 0.000 1.049 212 V CA -0.412 61.961 62.300 0.123 0.000 0.969 212 V CB 1.108 33.001 31.823 0.116 0.000 0.995 212 V HN 0.865 nan 8.190 nan 0.000 0.471 213 Y N 1.101 121.531 120.300 0.217 0.000 2.545 213 Y HA 0.950 5.500 4.550 -0.000 0.000 0.348 213 Y C 0.052 176.032 175.900 0.133 0.000 1.002 213 Y CA -0.880 57.329 58.100 0.182 0.000 1.039 213 Y CB 1.702 40.245 38.460 0.137 0.000 1.271 213 Y HN 1.144 nan 8.280 nan 0.000 0.467 214 G N -0.086 108.911 108.800 0.327 0.000 2.570 214 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 214 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 214 G C -1.045 173.924 174.900 0.115 0.000 1.257 214 G CA -0.260 44.939 45.100 0.166 0.000 0.846 214 G HN 1.609 nan 8.290 nan 0.000 0.627 215 V N -0.098 119.792 119.914 -0.040 0.000 3.408 215 V HA 0.391 4.511 4.120 -0.000 0.000 0.263 215 V C 0.845 176.849 176.094 -0.151 0.000 1.503 215 V CA 1.764 64.018 62.300 -0.076 0.000 1.046 215 V CB -0.086 31.576 31.823 -0.269 0.000 0.851 215 V HN 0.667 nan 8.190 nan 0.000 0.435 216 K N 1.928 122.218 120.400 -0.184 0.000 2.130 216 K HA 0.615 4.935 4.320 -0.000 0.000 0.268 216 K C -0.386 176.128 176.600 -0.142 0.000 0.983 216 K CA 0.110 56.310 56.287 -0.145 0.000 0.893 216 K CB 1.653 34.077 32.500 -0.126 0.000 1.066 216 K HN 0.480 nan 8.250 nan 0.000 0.450 217 T N -1.925 112.554 114.554 -0.124 0.000 2.883 217 T HA 0.180 4.530 4.350 -0.000 0.000 0.301 217 T C 0.287 174.939 174.700 -0.078 0.000 1.158 217 T CA -0.888 61.122 62.100 -0.151 0.000 1.007 217 T CB 1.427 70.170 68.868 -0.209 0.000 1.186 217 T HN 0.336 nan 8.240 nan 0.000 0.499 218 D N 0.868 121.235 120.400 -0.055 0.000 2.133 218 D HA -0.111 4.529 4.640 -0.000 0.000 0.192 218 D C 1.716 178.048 176.300 0.054 0.000 1.001 218 D CA 1.738 55.748 54.000 0.017 0.000 0.844 218 D CB -0.025 40.805 40.800 0.050 0.000 0.944 218 D HN 0.752 nan 8.370 nan 0.000 0.447 219 E N -0.383 119.829 120.200 0.021 0.000 2.046 219 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 219 E C 2.221 178.840 176.600 0.031 0.000 0.982 219 E CA 1.665 58.086 56.400 0.034 0.000 0.800 219 E CB -0.502 29.082 29.700 -0.194 0.000 0.756 219 E HN 0.421 nan 8.360 nan 0.000 0.449 220 T N -1.237 113.289 114.554 -0.047 0.000 2.962 220 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 220 T C 1.646 176.427 174.700 0.136 0.000 1.088 220 T CA 1.092 63.226 62.100 0.057 0.000 1.127 220 T CB -0.125 68.766 68.868 0.039 0.000 0.883 220 T HN -0.062 nan 8.240 nan 0.000 0.493 221 E N 0.390 120.652 120.200 0.102 0.000 2.502 221 E HA 0.300 4.650 4.350 -0.000 0.000 0.194 221 E C 1.840 178.531 176.600 0.152 0.000 1.062 221 E CA 0.109 56.581 56.400 0.120 0.000 0.867 221 E CB -0.517 29.232 29.700 0.081 0.000 0.888 221 E HN 0.748 nan 8.360 nan 0.000 0.510 222 M N -0.088 119.628 119.600 0.194 0.000 2.557 222 M HA 0.027 4.507 4.480 -0.000 0.000 0.259 222 M C 0.856 177.326 176.300 0.283 0.000 1.086 222 M CA 1.084 56.517 55.300 0.223 0.000 1.096 222 M CB 0.204 32.967 32.600 0.271 0.000 1.424 222 M HN 0.212 nan 8.290 nan 0.000 0.488 223 H N -1.824 117.347 119.070 0.169 0.000 3.081 223 H HA 0.148 4.704 4.556 -0.000 0.000 0.322 223 H C 0.216 175.642 175.328 0.163 0.000 1.266 223 H CA 0.687 56.828 56.048 0.155 0.000 1.279 223 H CB 1.041 30.900 29.762 0.162 0.000 1.954 223 H HN -0.038 nan 8.280 nan 0.000 0.530 224 E N 2.524 122.666 120.200 -0.096 0.000 2.130 224 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 224 E C 1.326 178.071 176.600 0.243 0.000 0.998 224 E CA 1.916 58.363 56.400 0.078 0.000 0.806 224 E CB -0.409 29.276 29.700 -0.025 0.000 0.738 224 E HN 0.750 nan 8.360 nan 0.000 0.459 225 E N -0.714 119.775 120.200 0.483 0.000 2.418 225 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 225 E C 1.843 178.593 176.600 0.249 0.000 1.026 225 E CA 0.470 57.053 56.400 0.304 0.000 0.862 225 E CB -0.028 29.826 29.700 0.258 0.000 0.799 225 E HN 0.534 nan 8.360 nan 0.000 0.518 226 L N 0.120 121.557 121.223 0.357 0.000 2.585 226 L HA 0.101 4.441 4.340 -0.000 0.000 0.226 226 L C 1.353 178.487 176.870 0.439 0.000 1.113 226 L CA -0.325 54.791 54.840 0.460 0.000 0.876 226 L CB -0.345 41.982 42.059 0.447 0.000 1.072 226 L HN -0.021 nan 8.230 nan 0.000 0.468 227 R N 1.488 122.149 120.500 0.268 0.000 2.583 227 R HA -0.005 4.335 4.340 -0.000 0.000 0.274 227 R C 0.135 176.545 176.300 0.184 0.000 0.998 227 R CA 0.292 56.516 56.100 0.207 0.000 1.081 227 R CB -0.622 29.774 30.300 0.160 0.000 0.940 227 R HN 0.160 nan 8.270 nan 0.000 0.413 228 N N 0.672 119.490 118.700 0.197 0.000 2.408 228 N HA 0.176 4.916 4.740 -0.000 0.000 0.260 228 N C 0.004 175.584 175.510 0.118 0.000 1.242 228 N CA -0.616 52.558 53.050 0.207 0.000 0.959 228 N CB 0.816 39.423 38.487 0.201 0.000 1.201 228 N HN 0.712 nan 8.380 nan 0.000 0.511 229 R N 0.464 121.036 120.500 0.120 0.000 2.500 229 R HA 0.511 4.851 4.340 -0.000 0.000 0.275 229 R C -0.638 175.686 176.300 0.041 0.000 1.051 229 R CA -0.648 55.474 56.100 0.036 0.000 1.088 229 R CB 0.721 30.996 30.300 -0.041 0.000 1.063 229 R HN 0.307 nan 8.270 nan 0.000 0.511 230 L N 3.167 124.385 121.223 -0.008 0.000 2.427 230 L HA 0.358 4.698 4.340 -0.000 0.000 0.264 230 L C -1.516 175.348 176.870 -0.010 0.000 0.989 230 L CA -0.522 54.308 54.840 -0.017 0.000 0.865 230 L CB 1.655 43.784 42.059 0.116 0.000 1.209 230 L HN 0.847 nan 8.230 nan 0.000 0.430 231 D N 4.735 125.046 120.400 -0.147 0.000 2.256 231 D HA 0.230 4.869 4.640 -0.000 0.000 0.250 231 D C 0.138 176.421 176.300 -0.028 0.000 1.093 231 D CA 0.096 54.014 54.000 -0.138 0.000 0.882 231 D CB 1.549 42.242 40.800 -0.178 0.000 1.185 231 D HN 0.608 nan 8.370 nan 0.000 0.437 232 Y N -1.256 119.038 120.300 -0.010 0.000 2.499 232 Y HA 0.147 4.697 4.550 -0.000 0.000 0.253 232 Y C 0.167 176.081 175.900 0.023 0.000 1.105 232 Y CA -0.897 57.209 58.100 0.008 0.000 1.240 232 Y CB -0.322 38.149 38.460 0.019 0.000 1.289 232 Y HN 0.162 nan 8.280 nan 0.000 0.534 233 D N 1.509 121.627 120.400 -0.470 0.000 2.363 233 D HA 0.288 4.928 4.640 -0.000 0.000 0.240 233 D C 1.394 177.678 176.300 -0.027 0.000 1.236 233 D CA 0.260 54.126 54.000 -0.223 0.000 0.927 233 D CB 1.213 41.865 40.800 -0.247 0.000 1.150 233 D HN 0.227 nan 8.370 nan 0.000 0.458 234 A N 0.536 123.373 122.820 0.029 0.000 2.206 234 A HA 0.085 4.405 4.320 -0.000 0.000 0.211 234 A C 1.691 179.306 177.584 0.051 0.000 1.158 234 A CA 0.381 52.467 52.037 0.081 0.000 0.761 234 A CB -0.451 18.615 19.000 0.110 0.000 0.801 234 A HN 0.411 nan 8.150 nan 0.000 0.473 235 V N -2.402 117.514 119.914 0.002 0.000 2.521 235 V HA 0.042 4.162 4.120 -0.000 0.000 0.239 235 V C 1.783 177.693 176.094 -0.308 0.000 1.053 235 V CA 1.321 63.551 62.300 -0.115 0.000 1.073 235 V CB -0.685 31.092 31.823 -0.077 0.000 0.746 235 V HN 0.525 nan 8.190 nan 0.000 0.476 236 F N 0.760 120.687 119.950 -0.038 0.000 2.717 236 F HA 0.466 4.993 4.527 -0.000 0.000 0.295 236 F C 1.659 177.392 175.800 -0.113 0.000 1.117 236 F CA 0.071 58.023 58.000 -0.081 0.000 1.361 236 F CB -0.318 38.617 39.000 -0.109 0.000 1.112 236 F HN 0.169 nan 8.300 nan 0.000 0.594 237 G N 0.596 109.415 108.800 0.031 0.000 2.544 237 G HA2 0.404 4.364 3.960 -0.000 0.000 0.242 237 G HA3 0.404 4.364 3.960 -0.000 0.000 0.242 237 G C -0.081 174.808 174.900 -0.018 0.000 1.247 237 G CA -0.014 45.078 45.100 -0.015 0.000 0.840 237 G HN 0.132 nan 8.290 nan 0.000 0.578 238 T N -1.709 112.825 114.554 -0.033 0.000 2.942 238 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 238 T C 1.569 176.206 174.700 -0.105 0.000 1.044 238 T CA 0.225 62.302 62.100 -0.039 0.000 1.023 238 T CB 1.636 70.509 68.868 0.008 0.000 1.123 238 T HN 1.020 nan 8.240 nan 0.000 0.512 239 A N 0.988 123.700 122.820 -0.180 0.000 1.870 239 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 239 A C 2.139 179.343 177.584 -0.633 0.000 1.286 239 A CA 2.295 54.039 52.037 -0.488 0.000 0.682 239 A CB -1.382 17.407 19.000 -0.351 0.000 0.844 239 A HN 0.862 nan 8.150 nan 0.000 0.460 240 L N 0.113 121.157 121.223 -0.299 0.000 1.994 240 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 240 L C 2.016 178.843 176.870 -0.072 0.000 1.071 240 L CA 2.494 57.188 54.840 -0.244 0.000 0.745 240 L CB -1.181 40.759 42.059 -0.197 0.000 0.892 240 L HN 0.443 nan 8.230 nan 0.000 0.431 241 N N -0.124 118.588 118.700 0.019 0.000 2.104 241 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 241 N C 1.987 177.547 175.510 0.083 0.000 1.024 241 N CA 1.454 54.547 53.050 0.072 0.000 0.853 241 N CB -0.286 38.241 38.487 0.068 0.000 1.008 241 N HN 0.365 nan 8.380 nan 0.000 0.424 242 R N -0.408 120.117 120.500 0.041 0.000 2.081 242 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 242 R C 1.929 178.373 176.300 0.239 0.000 1.131 242 R CA 0.975 57.145 56.100 0.116 0.000 0.960 242 R CB -0.256 30.071 30.300 0.045 0.000 0.856 242 R HN 0.146 nan 8.270 nan 0.000 0.436 243 F N 0.317 120.257 119.950 -0.017 0.000 2.134 243 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 243 F C 2.519 178.308 175.800 -0.019 0.000 1.097 243 F CA 0.306 58.286 58.000 -0.034 0.000 1.264 243 F CB -1.140 37.815 39.000 -0.076 0.000 1.001 243 F HN 0.076 nan 8.300 nan 0.000 0.479 244 C N -0.610 118.804 119.300 0.189 0.000 2.429 244 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 244 C C 2.958 178.006 174.990 0.096 0.000 1.262 244 C CA 0.783 59.867 59.018 0.111 0.000 1.733 244 C CB -1.071 26.725 27.740 0.094 0.000 2.010 244 C HN 0.252 nan 8.230 nan 0.000 0.483 245 V N 0.184 120.160 119.914 0.103 0.000 2.427 245 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 245 V C 2.403 178.510 176.094 0.021 0.000 1.051 245 V CA 1.784 64.110 62.300 0.044 0.000 1.048 245 V CB -0.761 31.071 31.823 0.015 0.000 0.666 245 V HN 0.605 nan 8.190 nan 0.000 0.456 246 Q N -0.197 119.641 119.800 0.063 0.000 2.084 246 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 246 Q C 2.443 178.479 176.000 0.059 0.000 0.978 246 Q CA 1.823 57.663 55.803 0.061 0.000 0.844 246 Q CB -0.429 28.355 28.738 0.077 0.000 0.898 246 Q HN 0.670 nan 8.270 nan 0.000 0.426 247 A N 1.035 123.879 122.820 0.039 0.000 1.883 247 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 247 A C 2.291 179.884 177.584 0.015 0.000 1.186 247 A CA 1.732 53.777 52.037 0.013 0.000 0.624 247 A CB -0.942 18.061 19.000 0.005 0.000 0.822 247 A HN 0.421 nan 8.150 nan 0.000 0.444 248 A N -0.269 122.563 122.820 0.021 0.000 1.972 248 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 248 A C 2.064 179.648 177.584 -0.000 0.000 1.169 248 A CA 2.040 54.084 52.037 0.011 0.000 0.635 248 A CB -0.949 18.062 19.000 0.018 0.000 0.810 248 A HN 1.192 nan 8.150 nan 0.000 0.446 249 V N -4.087 115.830 119.914 0.004 0.000 3.647 249 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 249 V C 1.313 177.425 176.094 0.030 0.000 1.314 249 V CA 0.614 62.918 62.300 0.007 0.000 1.125 249 V CB -0.822 31.000 31.823 -0.002 0.000 0.907 249 V HN 1.482 nan 8.190 nan 0.000 0.434 250 G N 0.298 109.117 108.800 0.031 0.000 2.137 250 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 250 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 250 G C 0.088 175.008 174.900 0.033 0.000 1.002 250 G CA 0.471 45.582 45.100 0.018 0.000 0.702 250 G HN 0.897 nan 8.290 nan 0.000 0.515 251 H N 1.104 120.162 119.070 -0.020 0.000 2.527 251 H HA 0.469 5.025 4.556 -0.000 0.000 0.321 251 H C -2.299 173.008 175.328 -0.036 0.000 1.087 251 H CA -1.600 54.440 56.048 -0.013 0.000 1.337 251 H CB 1.594 31.362 29.762 0.011 0.000 1.440 251 H HN 0.086 nan 8.280 nan 0.000 0.490 252 P HA -0.011 nan 4.420 nan 0.000 0.266 252 P C 0.006 177.356 177.300 0.083 0.000 1.195 252 P CA -0.008 63.078 63.100 -0.022 0.000 0.768 252 P CB 0.628 32.269 31.700 -0.100 0.000 0.838 253 L N 2.323 123.462 121.223 -0.140 0.000 2.534 253 L HA 0.058 4.398 4.340 -0.000 0.000 0.271 253 L C 0.981 177.686 176.870 -0.275 0.000 1.178 253 L CA 0.124 54.710 54.840 -0.424 0.000 0.907 253 L CB -0.457 41.078 42.059 -0.874 0.000 1.164 253 L HN 0.447 nan 8.230 nan 0.000 0.482 254 T N 0.621 115.139 114.554 -0.059 0.000 3.185 254 T HA 0.292 4.642 4.350 -0.000 0.000 0.287 254 T C 0.001 174.815 174.700 0.191 0.000 1.051 254 T CA -0.758 61.443 62.100 0.169 0.000 1.051 254 T CB -0.182 68.872 68.868 0.311 0.000 1.034 254 T HN 0.215 nan 8.240 nan 0.000 0.685 255 V N 5.346 125.331 119.914 0.119 0.000 2.408 255 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 255 V C -0.203 176.049 176.094 0.262 0.000 1.047 255 V CA -0.966 61.425 62.300 0.151 0.000 0.937 255 V CB -0.613 31.251 31.823 0.068 0.000 0.999 255 V HN 0.658 nan 8.190 nan 0.000 0.472 256 Y N 4.002 124.354 120.300 0.087 0.000 2.436 256 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 256 Y C 1.195 177.097 175.900 0.003 0.000 1.049 256 Y CA 0.344 58.457 58.100 0.021 0.000 1.294 256 Y CB 0.293 38.739 38.460 -0.024 0.000 1.179 256 Y HN 0.962 nan 8.280 nan 0.000 0.520 257 G N 3.865 112.752 108.800 0.145 0.000 2.574 257 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.282 257 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.282 257 G C 1.109 176.049 174.900 0.067 0.000 1.257 257 G CA 0.427 45.571 45.100 0.072 0.000 0.956 257 G HN 0.646 nan 8.290 nan 0.000 0.560 258 K N 1.100 121.528 120.400 0.047 0.000 2.209 258 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 258 K C 2.108 178.731 176.600 0.039 0.000 1.048 258 K CA 1.534 57.843 56.287 0.037 0.000 0.940 258 K CB -0.354 32.163 32.500 0.028 0.000 0.729 258 K HN 2.040 nan 8.250 nan 0.000 0.451 259 G N -0.158 108.673 108.800 0.052 0.000 2.157 259 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 259 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 259 G C 0.678 175.594 174.900 0.026 0.000 0.979 259 G CA 0.172 45.302 45.100 0.050 0.000 0.650 259 G HN 0.467 nan 8.290 nan 0.000 0.529 260 G N -0.405 108.402 108.800 0.011 0.000 2.920 260 G HA2 0.331 4.291 3.960 -0.000 0.000 0.208 260 G HA3 0.331 4.291 3.960 -0.000 0.000 0.208 260 G C 0.684 175.537 174.900 -0.079 0.000 1.159 260 G CA 0.507 45.584 45.100 -0.038 0.000 0.784 260 G HN 0.588 nan 8.290 nan 0.000 0.535 261 Q N 1.431 121.242 119.800 0.018 0.000 2.239 261 Q HA 0.277 4.616 4.340 -0.000 0.000 0.286 261 Q C -0.166 175.846 176.000 0.019 0.000 1.102 261 Q CA 0.629 56.494 55.803 0.103 0.000 0.936 261 Q CB 0.489 29.264 28.738 0.061 0.000 1.127 261 Q HN 0.061 nan 8.270 nan 0.000 0.380 262 T N 4.744 119.286 114.554 -0.020 0.000 2.823 262 T HA 0.703 5.053 4.350 -0.000 0.000 0.279 262 T C -0.220 174.181 174.700 -0.499 0.000 0.998 262 T CA -0.964 61.009 62.100 -0.212 0.000 0.994 262 T CB 0.929 69.613 68.868 -0.307 0.000 0.960 262 T HN 0.352 nan 8.240 nan 0.000 0.448 263 R N 0.783 121.101 120.500 -0.304 0.000 2.781 263 R HA 0.637 4.977 4.340 -0.000 0.000 0.269 263 R C -0.123 175.997 176.300 -0.299 0.000 1.025 263 R CA -1.000 54.829 56.100 -0.453 0.000 0.914 263 R CB 1.359 31.410 30.300 -0.415 0.000 1.236 263 R HN 0.779 nan 8.270 nan 0.000 0.465 264 G N 0.426 108.875 108.800 -0.584 0.000 2.420 264 G HA2 0.546 4.506 3.960 -0.000 0.000 0.284 264 G HA3 0.546 4.506 3.960 -0.000 0.000 0.284 264 G C -1.243 173.424 174.900 -0.389 0.000 1.177 264 G CA 0.007 44.607 45.100 -0.833 0.000 0.841 264 G HN 0.291 nan 8.290 nan 0.000 0.527 265 Y N -0.471 119.908 120.300 0.132 0.000 2.605 265 Y HA 0.699 5.249 4.550 -0.000 0.000 0.343 265 Y C 0.167 176.301 175.900 0.391 0.000 1.036 265 Y CA -0.922 57.379 58.100 0.335 0.000 1.065 265 Y CB 2.629 41.419 38.460 0.551 0.000 1.288 265 Y HN 0.691 nan 8.280 nan 0.000 0.481 266 L N -0.659 120.777 121.223 0.355 0.000 2.612 266 L HA 0.610 4.950 4.340 -0.000 0.000 0.256 266 L C -1.527 174.929 176.870 -0.691 0.000 0.949 266 L CA -0.985 53.870 54.840 0.026 0.000 0.867 266 L CB 2.252 44.355 42.059 0.072 0.000 1.417 266 L HN 0.480 nan 8.230 nan 0.000 0.414 267 D N 1.732 121.682 120.400 -0.751 0.000 2.414 267 D HA 0.093 4.732 4.640 -0.000 0.000 0.242 267 D C 0.994 177.013 176.300 -0.468 0.000 1.129 267 D CA 0.232 53.730 54.000 -0.837 0.000 0.885 267 D CB 1.762 42.388 40.800 -0.290 0.000 1.198 267 D HN 0.817 nan 8.370 nan 0.000 0.437 268 I N 3.751 124.076 120.570 -0.408 0.000 2.423 268 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 268 I C 2.195 178.112 176.117 -0.335 0.000 1.151 268 I CA 1.005 62.090 61.300 -0.357 0.000 1.421 268 I CB 0.128 37.891 38.000 -0.395 0.000 1.079 268 I HN 0.359 nan 8.210 nan 0.000 0.431 269 R N 0.333 120.621 120.500 -0.353 0.000 2.148 269 R HA -0.141 4.199 4.340 -0.000 0.000 0.227 269 R C 1.467 177.582 176.300 -0.308 0.000 1.103 269 R CA 1.495 57.354 56.100 -0.402 0.000 0.983 269 R CB -0.221 29.700 30.300 -0.632 0.000 0.874 269 R HN 0.428 nan 8.270 nan 0.000 0.451 270 D N -0.847 119.425 120.400 -0.214 0.000 2.289 270 D HA -0.031 4.609 4.640 -0.000 0.000 0.207 270 D C 1.508 177.753 176.300 -0.093 0.000 0.966 270 D CA 0.903 54.851 54.000 -0.088 0.000 0.868 270 D CB 0.079 40.863 40.800 -0.027 0.000 0.943 270 D HN 0.075 nan 8.370 nan 0.000 0.514 271 T N 0.702 115.175 114.554 -0.136 0.000 2.674 271 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 271 T C 2.266 176.926 174.700 -0.067 0.000 1.039 271 T CA 1.800 63.849 62.100 -0.084 0.000 1.150 271 T CB -0.263 68.523 68.868 -0.137 0.000 0.864 271 T HN 0.151 nan 8.240 nan 0.000 0.427 272 V N 0.721 120.538 119.914 -0.163 0.000 2.490 272 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 272 V C 2.355 178.374 176.094 -0.125 0.000 1.061 272 V CA 2.067 64.269 62.300 -0.163 0.000 1.064 272 V CB -1.027 30.590 31.823 -0.344 0.000 0.670 272 V HN 0.470 nan 8.190 nan 0.000 0.461 273 Q N -0.419 119.279 119.800 -0.170 0.000 2.046 273 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 273 Q C 2.283 178.300 176.000 0.029 0.000 0.975 273 Q CA 2.725 58.494 55.803 -0.056 0.000 0.836 273 Q CB -0.359 28.354 28.738 -0.042 0.000 0.896 273 Q HN 0.725 nan 8.270 nan 0.000 0.428 274 C N -0.254 119.057 119.300 0.019 0.000 2.425 274 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 274 C C 2.654 177.697 174.990 0.088 0.000 1.280 274 C CA 0.592 59.643 59.018 0.056 0.000 1.744 274 C CB -0.782 26.991 27.740 0.056 0.000 1.989 274 C HN 0.455 nan 8.230 nan 0.000 0.491 275 V N 0.654 120.612 119.914 0.073 0.000 2.358 275 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 275 V C 2.697 178.819 176.094 0.047 0.000 1.047 275 V CA 1.941 64.276 62.300 0.059 0.000 1.035 275 V CB -0.658 31.215 31.823 0.083 0.000 0.658 275 V HN 0.543 nan 8.190 nan 0.000 0.452 276 E N 0.196 120.441 120.200 0.075 0.000 2.077 276 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 276 E C 2.176 178.843 176.600 0.111 0.000 0.989 276 E CA 1.467 57.912 56.400 0.075 0.000 0.800 276 E CB -0.142 29.674 29.700 0.193 0.000 0.746 276 E HN 0.603 nan 8.360 nan 0.000 0.452 277 I N 0.696 121.338 120.570 0.120 0.000 2.226 277 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 277 I C 2.531 178.749 176.117 0.169 0.000 1.100 277 I CA 1.038 62.414 61.300 0.127 0.000 1.374 277 I CB -0.295 37.760 38.000 0.091 0.000 1.057 277 I HN 0.060 nan 8.210 nan 0.000 0.413 278 A N 0.762 123.698 122.820 0.193 0.000 1.933 278 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 278 A C 2.266 179.998 177.584 0.247 0.000 1.175 278 A CA 1.405 53.596 52.037 0.257 0.000 0.628 278 A CB -0.679 18.432 19.000 0.185 0.000 0.814 278 A HN 0.386 nan 8.150 nan 0.000 0.444 279 I N -0.532 120.127 120.570 0.147 0.000 2.286 279 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 279 I C 2.896 179.135 176.117 0.203 0.000 1.104 279 I CA 0.951 62.339 61.300 0.148 0.000 1.397 279 I CB -0.247 37.717 38.000 -0.060 0.000 1.072 279 I HN 0.332 nan 8.210 nan 0.000 0.417 280 A N 0.323 123.261 122.820 0.196 0.000 2.015 280 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 280 A C 1.019 178.687 177.584 0.139 0.000 1.163 280 A CA 1.138 53.295 52.037 0.200 0.000 0.646 280 A CB -0.359 18.756 19.000 0.193 0.000 0.806 280 A HN 0.450 nan 8.150 nan 0.000 0.448 281 N N 1.029 119.811 118.700 0.136 0.000 2.904 281 N HA 0.242 4.982 4.740 -0.000 0.000 0.257 281 N C -3.103 172.455 175.510 0.080 0.000 1.363 281 N CA -1.046 52.064 53.050 0.100 0.000 0.856 281 N CB 1.265 39.818 38.487 0.110 0.000 1.166 281 N HN 0.300 nan 8.380 nan 0.000 0.499 282 P HA 0.094 nan 4.420 nan 0.000 0.272 282 P C -0.218 176.868 177.300 -0.357 0.000 1.230 282 P CA -0.237 62.659 63.100 -0.339 0.000 0.788 282 P CB 0.957 32.451 31.700 -0.344 0.000 0.949 283 A N 1.853 124.287 122.820 -0.644 0.000 2.366 283 A HA 0.337 4.656 4.320 -0.000 0.000 0.249 283 A C 0.510 177.980 177.584 -0.191 0.000 1.084 283 A CA -0.294 51.588 52.037 -0.259 0.000 0.794 283 A CB -0.020 18.904 19.000 -0.127 0.000 1.034 283 A HN 0.426 nan 8.150 nan 0.000 0.491 284 K N 0.125 120.480 120.400 -0.075 0.000 2.090 284 K HA 0.605 4.925 4.320 -0.000 0.000 0.250 284 K C 0.593 177.185 176.600 -0.014 0.000 1.004 284 K CA -0.080 56.182 56.287 -0.041 0.000 0.919 284 K CB 1.325 33.814 32.500 -0.018 0.000 1.045 284 K HN 1.358 nan 8.250 nan 0.000 0.471 285 A N 0.166 122.985 122.820 -0.002 0.000 2.546 285 A HA 0.436 4.756 4.320 -0.000 0.000 0.243 285 A C 1.509 179.104 177.584 0.018 0.000 1.063 285 A CA 0.762 52.807 52.037 0.015 0.000 0.757 285 A CB -1.279 17.728 19.000 0.013 0.000 0.991 285 A HN 1.682 nan 8.150 nan 0.000 0.503 286 G N 1.096 109.912 108.800 0.027 0.000 2.184 286 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.264 286 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.264 286 G C 0.178 175.104 174.900 0.043 0.000 0.975 286 G CA 0.675 45.786 45.100 0.018 0.000 0.642 286 G HN 1.120 nan 8.290 nan 0.000 0.536 287 E N -0.369 119.868 120.200 0.062 0.000 2.197 287 E HA 0.575 4.925 4.350 -0.000 0.000 0.281 287 E C -1.060 175.655 176.600 0.191 0.000 0.995 287 E CA -1.101 55.354 56.400 0.091 0.000 0.808 287 E CB 0.408 30.133 29.700 0.042 0.000 1.093 287 E HN 0.129 nan 8.360 nan 0.000 0.394 288 F N 5.576 125.554 119.950 0.046 0.000 2.307 288 F HA 0.366 4.893 4.527 -0.000 0.000 0.369 288 F C -0.441 175.437 175.800 0.129 0.000 1.076 288 F CA -0.808 57.241 58.000 0.081 0.000 1.149 288 F CB 0.270 39.343 39.000 0.123 0.000 1.410 288 F HN 0.380 nan 8.300 nan 0.000 0.481 289 R N 3.345 123.709 120.500 -0.227 0.000 2.490 289 R HA 0.648 4.988 4.340 -0.000 0.000 0.278 289 R C -1.178 174.763 176.300 -0.598 0.000 1.069 289 R CA -0.734 55.186 56.100 -0.300 0.000 1.080 289 R CB 1.708 31.787 30.300 -0.368 0.000 1.030 289 R HN 0.333 nan 8.270 nan 0.000 0.491 290 V N 4.373 124.090 119.914 -0.328 0.000 2.482 290 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 290 V C -1.107 175.048 176.094 0.101 0.000 1.026 290 V CA -0.698 61.425 62.300 -0.295 0.000 0.856 290 V CB 1.343 33.002 31.823 -0.274 0.000 1.001 290 V HN 0.494 nan 8.190 nan 0.000 0.424 291 F N 2.395 122.317 119.950 -0.047 0.000 2.495 291 F HA 0.553 5.080 4.527 -0.000 0.000 0.327 291 F C 0.447 176.269 175.800 0.036 0.000 1.103 291 F CA -1.996 56.002 58.000 -0.004 0.000 0.949 291 F CB 1.727 40.723 39.000 -0.007 0.000 1.142 291 F HN 0.367 nan 8.300 nan 0.000 0.457 292 N N 2.284 121.128 118.700 0.240 0.000 2.437 292 N HA 0.072 4.812 4.740 -0.000 0.000 0.243 292 N C -0.362 175.233 175.510 0.142 0.000 1.041 292 N CA -0.141 53.049 53.050 0.234 0.000 0.940 292 N CB 0.739 39.353 38.487 0.211 0.000 1.133 292 N HN 0.577 nan 8.380 nan 0.000 0.506 293 Q N 3.638 123.569 119.800 0.218 0.000 2.566 293 Q HA 0.330 4.669 4.340 -0.000 0.000 0.221 293 Q C -1.324 174.814 176.000 0.231 0.000 1.195 293 Q CA -0.450 55.446 55.803 0.155 0.000 0.967 293 Q CB -0.349 28.485 28.738 0.160 0.000 1.337 293 Q HN 0.534 nan 8.270 nan 0.000 0.553 294 F N -1.036 118.926 119.950 0.020 0.000 2.741 294 F HA 0.478 5.005 4.527 -0.000 0.000 0.311 294 F C 0.125 175.909 175.800 -0.026 0.000 1.149 294 F CA -0.419 57.575 58.000 -0.011 0.000 0.930 294 F CB 0.687 39.659 39.000 -0.046 0.000 1.312 294 F HN 0.052 nan 8.300 nan 0.000 0.450 295 T N -2.953 111.747 114.554 0.244 0.000 2.978 295 T HA 0.463 4.813 4.350 -0.000 0.000 0.248 295 T C -0.098 174.831 174.700 0.382 0.000 1.018 295 T CA 0.348 62.595 62.100 0.245 0.000 1.026 295 T CB 0.107 69.143 68.868 0.281 0.000 1.032 295 T HN 0.686 nan 8.240 nan 0.000 0.485 296 E N 0.285 120.757 120.200 0.452 0.000 2.390 296 E HA 0.435 4.784 4.350 -0.000 0.000 0.277 296 E C -1.513 175.118 176.600 0.052 0.000 0.939 296 E CA -0.810 55.701 56.400 0.185 0.000 0.769 296 E CB 2.152 31.838 29.700 -0.023 0.000 1.251 296 E HN 0.196 nan 8.360 nan 0.000 0.450 297 Q N 1.230 120.905 119.800 -0.208 0.000 2.271 297 Q HA 0.544 4.884 4.340 -0.000 0.000 0.258 297 Q C -1.335 174.390 176.000 -0.459 0.000 0.936 297 Q CA -0.390 55.304 55.803 -0.181 0.000 0.909 297 Q CB 1.194 29.912 28.738 -0.033 0.000 1.253 297 Q HN 0.294 nan 8.270 nan 0.000 0.440 298 F N -0.011 120.020 119.950 0.135 0.000 2.601 298 F HA 0.311 4.838 4.527 -0.000 0.000 0.309 298 F C 0.194 175.995 175.800 0.001 0.000 1.089 298 F CA -0.840 57.153 58.000 -0.012 0.000 0.940 298 F CB 1.966 40.811 39.000 -0.258 0.000 1.273 298 F HN 0.460 nan 8.300 nan 0.000 0.450 299 S N 0.429 116.226 115.700 0.162 0.000 2.672 299 S HA 0.483 4.953 4.470 -0.000 0.000 0.276 299 S C 0.661 175.297 174.600 0.059 0.000 1.207 299 S CA -0.691 57.545 58.200 0.061 0.000 1.002 299 S CB 1.538 64.743 63.200 0.008 0.000 0.998 299 S HN 0.404 nan 8.310 nan 0.000 0.542 300 V N 1.944 121.885 119.914 0.046 0.000 2.343 300 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 300 V C 2.380 178.542 176.094 0.113 0.000 1.051 300 V CA 2.013 64.350 62.300 0.062 0.000 1.036 300 V CB -1.177 30.683 31.823 0.062 0.000 0.654 300 V HN 0.812 nan 8.190 nan 0.000 0.451 301 N N 0.117 118.856 118.700 0.065 0.000 2.166 301 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 301 N C 1.865 177.389 175.510 0.024 0.000 1.019 301 N CA 1.422 54.496 53.050 0.040 0.000 0.856 301 N CB -0.221 38.278 38.487 0.019 0.000 0.993 301 N HN 0.604 nan 8.380 nan 0.000 0.426 302 E N 0.512 120.728 120.200 0.028 0.000 2.077 302 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 302 E C 2.044 178.600 176.600 -0.074 0.000 0.989 302 E CA 0.589 56.999 56.400 0.016 0.000 0.800 302 E CB -0.065 29.706 29.700 0.118 0.000 0.746 302 E HN 0.288 nan 8.360 nan 0.000 0.452 303 L N 0.441 121.600 121.223 -0.106 0.000 2.083 303 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 303 L C 2.584 179.466 176.870 0.019 0.000 1.083 303 L CA 0.902 55.633 54.840 -0.182 0.000 0.752 303 L CB -0.504 41.420 42.059 -0.224 0.000 0.899 303 L HN 0.153 nan 8.230 nan 0.000 0.433 304 A N -0.384 122.495 122.820 0.099 0.000 1.883 304 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 304 A C 2.528 180.059 177.584 -0.088 0.000 1.186 304 A CA 2.245 54.246 52.037 -0.061 0.000 0.624 304 A CB -0.672 18.255 19.000 -0.122 0.000 0.822 304 A HN 0.377 nan 8.150 nan 0.000 0.444 305 S N -0.166 115.495 115.700 -0.064 0.000 2.368 305 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 305 S C 1.848 176.404 174.600 -0.074 0.000 1.030 305 S CA 1.471 59.633 58.200 -0.063 0.000 0.999 305 S CB -0.484 62.691 63.200 -0.042 0.000 0.844 305 S HN 0.491 nan 8.310 nan 0.000 0.459 306 L N 0.976 122.138 121.223 -0.101 0.000 2.046 306 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 306 L C 2.340 179.147 176.870 -0.105 0.000 1.077 306 L CA 0.931 55.695 54.840 -0.126 0.000 0.747 306 L CB -0.645 41.273 42.059 -0.235 0.000 0.896 306 L HN 0.194 nan 8.230 nan 0.000 0.432 307 V N -0.815 119.044 119.914 -0.092 0.000 2.427 307 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 307 V C 2.518 178.576 176.094 -0.059 0.000 1.051 307 V CA 2.174 64.438 62.300 -0.061 0.000 1.048 307 V CB -0.600 31.215 31.823 -0.013 0.000 0.666 307 V HN 0.481 nan 8.190 nan 0.000 0.456 308 T N -0.333 114.177 114.554 -0.073 0.000 2.708 308 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 308 T C 2.198 176.868 174.700 -0.049 0.000 1.037 308 T CA 1.793 63.853 62.100 -0.067 0.000 1.146 308 T CB -0.193 68.630 68.868 -0.074 0.000 0.865 308 T HN 0.427 nan 8.240 nan 0.000 0.435 309 K N 1.303 121.674 120.400 -0.048 0.000 2.057 309 K HA 0.112 4.432 4.320 -0.000 0.000 0.207 309 K C 2.769 179.351 176.600 -0.031 0.000 1.049 309 K CA 0.978 57.243 56.287 -0.037 0.000 0.931 309 K CB -1.107 31.371 32.500 -0.036 0.000 0.714 309 K HN 0.522 nan 8.250 nan 0.000 0.440 310 A N 0.756 123.554 122.820 -0.037 0.000 1.930 310 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 310 A C 2.569 180.142 177.584 -0.018 0.000 1.175 310 A CA 1.755 53.776 52.037 -0.027 0.000 0.627 310 A CB -1.220 17.759 19.000 -0.034 0.000 0.815 310 A HN 0.505 nan 8.150 nan 0.000 0.443 311 G N -1.181 107.605 108.800 -0.022 0.000 2.422 311 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 311 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 311 G C 1.826 176.716 174.900 -0.017 0.000 1.140 311 G CA 1.274 46.364 45.100 -0.017 0.000 0.775 311 G HN 0.495 nan 8.290 nan 0.000 0.545 312 S N 0.280 115.968 115.700 -0.021 0.000 2.356 312 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 312 S C 2.309 176.901 174.600 -0.013 0.000 1.032 312 S CA 1.550 59.739 58.200 -0.018 0.000 1.005 312 S CB -0.227 62.961 63.200 -0.020 0.000 0.867 312 S HN 0.452 nan 8.310 nan 0.000 0.449 313 K N 0.339 120.733 120.400 -0.010 0.000 2.360 313 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 313 K C 1.066 177.663 176.600 -0.004 0.000 1.046 313 K CA 0.803 57.087 56.287 -0.006 0.000 0.940 313 K CB -0.120 32.379 32.500 -0.003 0.000 0.748 313 K HN 0.392 nan 8.250 nan 0.000 0.465 314 L N -0.361 120.859 121.223 -0.005 0.000 2.857 314 L HA 0.221 4.561 4.340 -0.000 0.000 0.249 314 L C 0.556 177.422 176.870 -0.008 0.000 1.172 314 L CA -0.333 54.505 54.840 -0.003 0.000 0.980 314 L CB 0.633 42.692 42.059 0.001 0.000 1.299 314 L HN 0.219 nan 8.230 nan 0.000 0.535 315 G N 1.097 109.891 108.800 -0.010 0.000 2.366 315 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.299 315 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.299 315 G C 0.595 175.487 174.900 -0.014 0.000 1.020 315 G CA 0.358 45.451 45.100 -0.012 0.000 1.026 315 G HN 0.398 nan 8.290 nan 0.000 0.512 316 L N -0.597 120.617 121.223 -0.015 0.000 2.585 316 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 316 L C 1.397 178.254 176.870 -0.021 0.000 1.113 316 L CA 0.369 55.200 54.840 -0.016 0.000 0.876 316 L CB 0.108 42.159 42.059 -0.013 0.000 1.072 316 L HN 0.406 nan 8.230 nan 0.000 0.468 317 D N 1.331 121.716 120.400 -0.024 0.000 2.740 317 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 317 D C -0.173 176.105 176.300 -0.036 0.000 1.194 317 D CA 0.179 54.162 54.000 -0.028 0.000 0.673 317 D CB -0.759 40.025 40.800 -0.026 0.000 0.995 317 D HN -0.077 nan 8.370 nan 0.000 0.411 318 V N 2.007 121.896 119.914 -0.041 0.000 2.599 318 V HA 0.059 4.179 4.120 -0.000 0.000 0.300 318 V C 1.151 177.205 176.094 -0.067 0.000 1.034 318 V CA 0.312 62.579 62.300 -0.055 0.000 1.115 318 V CB 0.984 32.768 31.823 -0.066 0.000 0.934 318 V HN 0.129 nan 8.190 nan 0.000 0.485 319 K N 4.131 124.486 120.400 -0.075 0.000 2.221 319 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 319 K C -0.680 175.856 176.600 -0.108 0.000 0.968 319 K CA -0.886 55.353 56.287 -0.080 0.000 0.846 319 K CB 2.370 34.827 32.500 -0.072 0.000 1.141 319 K HN 0.583 nan 8.250 nan 0.000 0.434 320 K N 1.351 121.688 120.400 -0.104 0.000 2.328 320 K HA 0.609 4.929 4.320 -0.000 0.000 0.246 320 K C -0.257 176.296 176.600 -0.078 0.000 0.955 320 K CA -0.767 55.444 56.287 -0.126 0.000 0.817 320 K CB 2.115 34.537 32.500 -0.130 0.000 1.208 320 K HN 0.623 nan 8.250 nan 0.000 0.432 321 M N -1.271 118.293 119.600 -0.060 0.000 2.470 321 M HA 0.408 4.887 4.480 -0.000 0.000 0.285 321 M C -1.322 174.990 176.300 0.021 0.000 1.213 321 M CA -0.601 54.691 55.300 -0.014 0.000 0.901 321 M CB 2.304 34.905 32.600 0.003 0.000 1.718 321 M HN 0.254 nan 8.290 nan 0.000 0.469 322 T N 2.678 117.250 114.554 0.030 0.000 2.738 322 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 322 T C -0.365 174.379 174.700 0.073 0.000 0.962 322 T CA -0.422 61.711 62.100 0.056 0.000 0.972 322 T CB 0.741 69.630 68.868 0.035 0.000 0.928 322 T HN 0.492 nan 8.240 nan 0.000 0.474 323 V N 7.269 127.258 119.914 0.126 0.000 2.407 323 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 323 V C -2.087 174.028 176.094 0.035 0.000 1.037 323 V CA -2.351 60.010 62.300 0.101 0.000 0.900 323 V CB 1.110 33.042 31.823 0.181 0.000 0.983 323 V HN 0.656 nan 8.190 nan 0.000 0.459 324 P HA -0.010 nan 4.420 nan 0.000 0.260 324 P C -0.120 177.112 177.300 -0.114 0.000 1.185 324 P CA 0.060 63.136 63.100 -0.040 0.000 0.763 324 P CB 0.116 31.794 31.700 -0.035 0.000 0.776 325 N N 5.692 124.329 118.700 -0.106 0.000 2.414 325 N HA -0.035 4.704 4.740 -0.000 0.000 0.268 325 N C -1.046 174.305 175.510 -0.265 0.000 1.286 325 N CA -1.196 51.733 53.050 -0.201 0.000 0.896 325 N CB 0.248 38.668 38.487 -0.112 0.000 1.093 325 N HN 0.298 nan 8.380 nan 0.000 0.480 326 P HA -0.024 nan 4.420 nan 0.000 0.229 326 P C -0.226 176.881 177.300 -0.323 0.000 1.160 326 P CA 0.858 63.796 63.100 -0.269 0.000 0.777 326 P CB 0.531 32.069 31.700 -0.271 0.000 0.814 327 R N -0.340 119.772 120.500 -0.647 0.000 2.573 327 R HA 0.544 4.883 4.340 -0.000 0.000 0.272 327 R C -0.535 175.396 176.300 -0.615 0.000 1.009 327 R CA -1.018 54.376 56.100 -1.177 0.000 1.059 327 R CB 1.309 30.735 30.300 -1.457 0.000 1.112 327 R HN -0.234 nan 8.270 nan 0.000 0.517 328 V N 2.515 122.076 119.914 -0.589 0.000 2.333 328 V HA 0.244 4.364 4.120 -0.000 0.000 0.274 328 V C -0.127 175.854 176.094 -0.188 0.000 1.028 328 V CA -0.083 62.104 62.300 -0.188 0.000 0.851 328 V CB 0.530 32.370 31.823 0.028 0.000 1.000 328 V HN 0.915 nan 8.190 nan 0.000 0.456 329 E N 4.077 124.190 120.200 -0.144 0.000 2.403 329 E HA 0.695 5.045 4.350 -0.000 0.000 0.280 329 E C -1.101 175.461 176.600 -0.064 0.000 1.101 329 E CA -1.118 55.212 56.400 -0.117 0.000 0.856 329 E CB 1.653 31.255 29.700 -0.163 0.000 1.303 329 E HN 0.601 nan 8.360 nan 0.000 0.441 330 A N 0.924 123.713 122.820 -0.052 0.000 2.409 330 A HA 0.228 4.548 4.320 -0.000 0.000 0.267 330 A C 0.268 177.921 177.584 0.114 0.000 1.127 330 A CA -0.210 51.846 52.037 0.032 0.000 0.795 330 A CB 0.055 19.078 19.000 0.038 0.000 1.061 330 A HN 0.649 nan 8.150 nan 0.000 0.502 331 E N 0.845 121.105 120.200 0.099 0.000 2.474 331 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 331 E C -0.171 176.481 176.600 0.087 0.000 1.039 331 E CA 0.231 56.685 56.400 0.091 0.000 0.881 331 E CB 0.447 30.176 29.700 0.047 0.000 0.970 331 E HN 0.782 nan 8.360 nan 0.000 0.486 332 E N 0.390 120.663 120.200 0.121 0.000 2.349 332 E HA 0.185 4.535 4.350 -0.000 0.000 0.290 332 E C -1.521 175.158 176.600 0.132 0.000 0.901 332 E CA -0.484 55.943 56.400 0.044 0.000 0.800 332 E CB 0.907 30.630 29.700 0.039 0.000 1.303 332 E HN 0.209 nan 8.360 nan 0.000 0.397 333 H N 1.097 120.206 119.070 0.065 0.000 3.003 333 H HA 0.294 4.850 4.556 -0.000 0.000 0.327 333 H C -1.806 173.626 175.328 0.173 0.000 1.353 333 H CA -0.946 55.173 56.048 0.118 0.000 1.142 333 H CB 0.288 30.116 29.762 0.109 0.000 1.864 333 H HN 0.376 nan 8.280 nan 0.000 0.529 334 Y N 1.799 122.239 120.300 0.232 0.000 2.411 334 Y HA 0.397 4.947 4.550 -0.000 0.000 0.333 334 Y C -1.242 174.883 175.900 0.375 0.000 1.186 334 Y CA -0.014 58.199 58.100 0.188 0.000 1.381 334 Y CB 0.511 39.052 38.460 0.136 0.000 1.273 334 Y HN 0.724 nan 8.280 nan 0.000 0.546 335 Y N 5.642 125.593 120.300 -0.581 0.000 2.287 335 Y HA 0.259 4.809 4.550 -0.000 0.000 0.321 335 Y C -1.537 174.065 175.900 -0.497 0.000 1.173 335 Y CA -1.107 56.791 58.100 -0.336 0.000 1.124 335 Y CB 0.821 39.243 38.460 -0.064 0.000 1.201 335 Y HN 0.725 nan 8.280 nan 0.000 0.421 336 N N 4.063 122.344 118.700 -0.699 0.000 2.685 336 N HA 0.580 5.320 4.740 -0.000 0.000 0.252 336 N C -1.716 173.592 175.510 -0.336 0.000 1.261 336 N CA -0.066 52.744 53.050 -0.401 0.000 0.768 336 N CB 0.943 39.265 38.487 -0.275 0.000 1.304 336 N HN 0.642 nan 8.380 nan 0.000 0.536 337 A N 1.301 123.916 122.820 -0.342 0.000 2.274 337 A HA 0.482 4.802 4.320 -0.000 0.000 0.309 337 A C 0.198 177.873 177.584 0.151 0.000 1.226 337 A CA -0.634 51.285 52.037 -0.195 0.000 0.853 337 A CB 0.548 19.420 19.000 -0.213 0.000 1.146 337 A HN 0.356 nan 8.150 nan 0.000 0.518 338 K N 1.996 122.408 120.400 0.020 0.000 2.326 338 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 338 K C -0.587 176.059 176.600 0.076 0.000 1.018 338 K CA 0.360 56.671 56.287 0.040 0.000 0.962 338 K CB 0.064 32.539 32.500 -0.042 0.000 0.953 338 K HN 1.230 nan 8.250 nan 0.000 0.475 339 H N -0.397 118.548 119.070 -0.209 0.000 2.941 339 H HA 0.316 4.872 4.556 -0.000 0.000 0.291 339 H C 0.031 175.207 175.328 -0.253 0.000 1.361 339 H CA -0.200 55.648 56.048 -0.333 0.000 1.606 339 H CB 0.962 30.247 29.762 -0.795 0.000 1.848 339 H HN 0.659 nan 8.280 nan 0.000 0.601 340 T N -1.113 113.303 114.554 -0.230 0.000 2.993 340 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 340 T C 1.392 175.957 174.700 -0.225 0.000 0.939 340 T CA -0.295 61.665 62.100 -0.235 0.000 0.886 340 T CB 0.096 68.850 68.868 -0.190 0.000 1.209 340 T HN 0.344 nan 8.240 nan 0.000 0.518 341 K N 1.225 121.469 120.400 -0.260 0.000 2.032 341 K HA 0.085 4.405 4.320 -0.000 0.000 0.209 341 K C 1.967 178.219 176.600 -0.580 0.000 1.048 341 K CA 1.515 57.551 56.287 -0.420 0.000 0.927 341 K CB -0.422 31.754 32.500 -0.540 0.000 0.712 341 K HN 0.293 nan 8.250 nan 0.000 0.441 342 L N 0.319 121.204 121.223 -0.563 0.000 2.156 342 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 342 L C 2.499 179.230 176.870 -0.231 0.000 1.095 342 L CA 0.568 55.157 54.840 -0.418 0.000 0.770 342 L CB -0.191 41.711 42.059 -0.262 0.000 0.914 342 L HN 0.226 nan 8.230 nan 0.000 0.439 343 M N -0.559 118.923 119.600 -0.196 0.000 2.159 343 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 343 M C 2.079 178.305 176.300 -0.124 0.000 1.063 343 M CA 1.642 56.861 55.300 -0.135 0.000 1.110 343 M CB -0.869 31.654 32.600 -0.129 0.000 1.374 343 M HN 0.242 nan 8.290 nan 0.000 0.411 344 E N -0.064 120.047 120.200 -0.150 0.000 2.204 344 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 344 E C 1.614 178.154 176.600 -0.099 0.000 0.990 344 E CA 0.661 56.992 56.400 -0.116 0.000 0.821 344 E CB -0.047 29.580 29.700 -0.122 0.000 0.750 344 E HN 0.428 nan 8.360 nan 0.000 0.477 345 L N -0.544 120.603 121.223 -0.126 0.000 2.627 345 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 345 L C 1.052 177.894 176.870 -0.047 0.000 1.150 345 L CA 0.262 55.055 54.840 -0.079 0.000 0.917 345 L CB 0.284 42.287 42.059 -0.094 0.000 1.104 345 L HN 0.301 nan 8.230 nan 0.000 0.445 346 G N 0.409 109.175 108.800 -0.056 0.000 2.163 346 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.213 346 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.213 346 G C -0.034 174.841 174.900 -0.041 0.000 0.991 346 G CA -0.171 44.907 45.100 -0.037 0.000 0.653 346 G HN 0.182 nan 8.290 nan 0.000 0.518 347 L N 1.195 122.383 121.223 -0.060 0.000 2.499 347 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 347 L C 0.278 177.098 176.870 -0.082 0.000 1.195 347 L CA 0.438 55.241 54.840 -0.062 0.000 0.882 347 L CB 0.342 42.356 42.059 -0.075 0.000 1.133 347 L HN 0.261 nan 8.230 nan 0.000 0.483 348 E N 7.321 127.463 120.200 -0.096 0.000 2.173 348 E HA 0.324 4.674 4.350 -0.000 0.000 0.249 348 E C -2.308 174.138 176.600 -0.258 0.000 0.923 348 E CA -1.856 54.450 56.400 -0.157 0.000 0.754 348 E CB 0.587 30.206 29.700 -0.135 0.000 1.177 348 E HN 0.547 nan 8.360 nan 0.000 0.430 349 P HA 0.020 nan 4.420 nan 0.000 0.272 349 P C -0.759 176.194 177.300 -0.579 0.000 1.223 349 P CA -0.205 62.623 63.100 -0.453 0.000 0.784 349 P CB 0.741 32.017 31.700 -0.706 0.000 0.923 350 H N 0.741 119.639 119.070 -0.286 0.000 2.680 350 H HA 0.297 4.853 4.556 -0.000 0.000 0.260 350 H C -0.227 175.097 175.328 -0.006 0.000 1.328 350 H CA -0.264 55.713 56.048 -0.118 0.000 1.269 350 H CB -0.831 28.909 29.762 -0.037 0.000 1.446 350 H HN 0.332 nan 8.280 nan 0.000 0.527 351 Y N 1.113 121.539 120.300 0.210 0.000 2.578 351 Y HA -0.071 4.479 4.550 -0.000 0.000 0.339 351 Y C 0.774 176.836 175.900 0.271 0.000 1.231 351 Y CA -0.759 57.488 58.100 0.244 0.000 1.461 351 Y CB 0.480 39.042 38.460 0.170 0.000 1.323 351 Y HN 0.400 nan 8.280 nan 0.000 0.590 352 L N 3.841 125.362 121.223 0.496 0.000 2.578 352 L HA 0.016 4.356 4.340 -0.000 0.000 0.279 352 L C 0.159 177.134 176.870 0.175 0.000 1.227 352 L CA 0.456 55.445 54.840 0.248 0.000 0.900 352 L CB -0.358 41.727 42.059 0.043 0.000 1.144 352 L HN 0.703 nan 8.230 nan 0.000 0.496 353 S N 1.893 117.658 115.700 0.109 0.000 2.704 353 S HA 0.519 4.988 4.470 -0.000 0.000 0.296 353 S C 0.412 175.032 174.600 0.033 0.000 1.138 353 S CA -0.706 57.546 58.200 0.087 0.000 0.875 353 S CB 1.241 64.511 63.200 0.117 0.000 1.151 353 S HN 0.576 nan 8.310 nan 0.000 0.500 354 D N 1.420 121.839 120.400 0.032 0.000 2.117 354 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 354 D C 1.981 178.296 176.300 0.025 0.000 0.987 354 D CA 1.754 55.763 54.000 0.015 0.000 0.829 354 D CB -0.463 40.348 40.800 0.019 0.000 0.961 354 D HN 0.503 nan 8.370 nan 0.000 0.460 355 S N -0.082 115.644 115.700 0.043 0.000 2.368 355 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 355 S C 1.813 176.446 174.600 0.055 0.000 1.030 355 S CA 0.524 58.755 58.200 0.051 0.000 0.999 355 S CB -0.229 63.009 63.200 0.062 0.000 0.844 355 S HN 0.184 nan 8.310 nan 0.000 0.459 356 L N 1.279 122.539 121.223 0.063 0.000 2.027 356 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 356 L C 2.235 179.129 176.870 0.039 0.000 1.074 356 L CA 1.755 56.636 54.840 0.069 0.000 0.745 356 L CB -1.295 40.830 42.059 0.109 0.000 0.898 356 L HN 0.426 nan 8.230 nan 0.000 0.433 357 L N -0.081 121.142 121.223 0.001 0.000 2.083 357 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 357 L C 2.292 179.172 176.870 0.017 0.000 1.083 357 L CA 1.805 56.634 54.840 -0.018 0.000 0.752 357 L CB -0.528 41.496 42.059 -0.057 0.000 0.899 357 L HN 0.346 nan 8.230 nan 0.000 0.433 358 D N -0.888 119.527 120.400 0.025 0.000 2.117 358 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 358 D C 2.351 178.688 176.300 0.061 0.000 0.987 358 D CA 1.365 55.387 54.000 0.036 0.000 0.829 358 D CB 0.167 40.986 40.800 0.033 0.000 0.961 358 D HN 0.109 nan 8.370 nan 0.000 0.460 359 S N -0.983 114.759 115.700 0.069 0.000 2.356 359 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 359 S C 1.878 176.559 174.600 0.136 0.000 1.032 359 S CA 0.843 59.100 58.200 0.095 0.000 1.005 359 S CB -0.489 62.755 63.200 0.074 0.000 0.867 359 S HN 0.293 nan 8.310 nan 0.000 0.449 360 L N 1.485 122.770 121.223 0.105 0.000 2.046 360 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 360 L C 2.216 179.197 176.870 0.186 0.000 1.077 360 L CA 1.553 56.472 54.840 0.131 0.000 0.747 360 L CB -0.746 41.364 42.059 0.085 0.000 0.896 360 L HN 0.392 nan 8.230 nan 0.000 0.432 361 L N -0.769 120.526 121.223 0.121 0.000 2.027 361 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 361 L C 2.331 179.270 176.870 0.115 0.000 1.074 361 L CA 1.141 56.042 54.840 0.102 0.000 0.745 361 L CB -0.652 41.440 42.059 0.054 0.000 0.898 361 L HN 0.348 nan 8.230 nan 0.000 0.433 362 N N -0.285 118.485 118.700 0.117 0.000 2.166 362 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 362 N C 1.767 177.353 175.510 0.127 0.000 1.019 362 N CA 1.334 54.440 53.050 0.093 0.000 0.856 362 N CB -0.277 38.261 38.487 0.085 0.000 0.993 362 N HN 0.221 nan 8.380 nan 0.000 0.426 363 F N 1.691 121.685 119.950 0.074 0.000 2.102 363 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 363 F C 2.277 178.198 175.800 0.201 0.000 1.105 363 F CA 1.453 59.542 58.000 0.149 0.000 1.239 363 F CB -0.190 38.913 39.000 0.173 0.000 0.991 363 F HN 0.019 nan 8.300 nan 0.000 0.474 364 A N -0.517 122.483 122.820 0.300 0.000 1.933 364 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 364 A C 2.266 179.881 177.584 0.052 0.000 1.175 364 A CA 1.756 53.900 52.037 0.178 0.000 0.628 364 A CB -1.307 17.781 19.000 0.146 0.000 0.814 364 A HN 0.266 nan 8.150 nan 0.000 0.444 365 V N 1.004 120.930 119.914 0.021 0.000 2.343 365 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 365 V C 2.775 178.805 176.094 -0.106 0.000 1.051 365 V CA 2.325 64.606 62.300 -0.032 0.000 1.036 365 V CB -0.880 30.928 31.823 -0.025 0.000 0.654 365 V HN 0.944 nan 8.190 nan 0.000 0.451 366 Q N -1.002 118.679 119.800 -0.198 0.000 2.436 366 Q HA -0.073 4.267 4.340 -0.000 0.000 0.209 366 Q C 1.444 177.105 176.000 -0.566 0.000 0.965 366 Q CA 1.778 57.343 55.803 -0.396 0.000 0.910 366 Q CB -0.215 28.204 28.738 -0.532 0.000 0.980 366 Q HN 0.601 nan 8.270 nan 0.000 0.491 367 F N 0.808 120.626 119.950 -0.220 0.000 2.683 367 F HA 0.285 4.812 4.527 -0.000 0.000 0.306 367 F C 1.410 177.123 175.800 -0.145 0.000 1.102 367 F CA -0.670 57.211 58.000 -0.198 0.000 1.244 367 F CB 0.651 39.493 39.000 -0.263 0.000 1.029 367 F HN 0.049 nan 8.300 nan 0.000 0.545 368 K N 0.287 120.685 120.400 -0.003 0.000 2.218 368 K HA -0.207 4.112 4.320 -0.000 0.000 0.205 368 K C 1.439 178.020 176.600 -0.032 0.000 1.046 368 K CA 1.907 58.173 56.287 -0.035 0.000 0.933 368 K CB -1.123 31.351 32.500 -0.043 0.000 0.728 368 K HN 0.352 nan 8.250 nan 0.000 0.454 369 D N 2.040 122.432 120.400 -0.014 0.000 2.264 369 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 369 D C 1.826 178.135 176.300 0.015 0.000 0.966 369 D CA 0.927 54.925 54.000 -0.004 0.000 0.864 369 D CB -0.367 40.429 40.800 -0.006 0.000 0.933 369 D HN 0.455 nan 8.370 nan 0.000 0.499 370 R N -0.459 120.060 120.500 0.032 0.000 2.317 370 R HA 0.200 4.540 4.340 -0.000 0.000 0.208 370 R C 0.320 176.626 176.300 0.010 0.000 0.914 370 R CA -0.102 56.024 56.100 0.043 0.000 1.060 370 R CB 0.731 31.078 30.300 0.078 0.000 1.015 370 R HN 0.319 nan 8.270 nan 0.000 0.498 371 V N 2.917 122.780 119.914 -0.086 0.000 2.470 371 V HA -0.021 4.099 4.120 -0.000 0.000 0.276 371 V C 0.102 176.182 176.094 -0.023 0.000 1.040 371 V CA -0.284 61.876 62.300 -0.233 0.000 1.008 371 V CB 1.060 32.653 31.823 -0.384 0.000 0.990 371 V HN 0.036 nan 8.190 nan 0.000 0.477 372 D N 4.146 124.643 120.400 0.161 0.000 2.441 372 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 372 D C 1.506 177.924 176.300 0.196 0.000 1.156 372 D CA 0.046 54.154 54.000 0.180 0.000 0.896 372 D CB 1.371 42.294 40.800 0.207 0.000 1.028 372 D HN 0.711 nan 8.370 nan 0.000 0.509 373 T N 1.006 115.629 114.554 0.115 0.000 2.977 373 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 373 T C 1.474 176.249 174.700 0.125 0.000 1.105 373 T CA 0.822 62.992 62.100 0.117 0.000 1.116 373 T CB -0.071 68.870 68.868 0.122 0.000 0.878 373 T HN 0.322 nan 8.240 nan 0.000 0.509 374 K N 0.567 121.035 120.400 0.115 0.000 2.283 374 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 374 K C 2.159 178.815 176.600 0.093 0.000 1.048 374 K CA 0.743 57.088 56.287 0.096 0.000 0.948 374 K CB 0.006 32.552 32.500 0.078 0.000 0.742 374 K HN 0.325 nan 8.250 nan 0.000 0.458 375 Q N 0.214 120.083 119.800 0.115 0.000 2.360 375 Q HA 0.138 4.478 4.340 -0.000 0.000 0.202 375 Q C 1.724 177.779 176.000 0.092 0.000 0.915 375 Q CA 0.334 56.189 55.803 0.088 0.000 0.943 375 Q CB 0.321 29.090 28.738 0.053 0.000 1.064 375 Q HN 0.400 nan 8.270 nan 0.000 0.511 376 I N -0.091 120.534 120.570 0.092 0.000 2.233 376 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 376 I C 0.895 177.034 176.117 0.035 0.000 1.093 376 I CA 0.660 61.974 61.300 0.023 0.000 1.380 376 I CB 0.028 37.898 38.000 -0.218 0.000 1.067 376 I HN 0.152 nan 8.210 nan 0.000 0.413 377 M N 2.733 122.371 119.600 0.062 0.000 2.217 377 M HA 0.223 4.703 4.480 -0.000 0.000 0.354 377 M C -2.175 174.176 176.300 0.085 0.000 1.225 377 M CA -2.044 53.319 55.300 0.104 0.000 1.137 377 M CB -0.383 32.287 32.600 0.117 0.000 1.576 377 M HN -0.129 nan 8.290 nan 0.000 0.461 378 P HA 0.148 nan 4.420 nan 0.000 0.276 378 P C -0.126 177.174 177.300 -0.001 0.000 1.230 378 P CA -0.106 63.009 63.100 0.025 0.000 0.776 378 P CB 0.501 32.147 31.700 -0.092 0.000 0.888 379 S N 0.654 116.364 115.700 0.017 0.000 2.819 379 S HA 0.199 4.669 4.470 -0.000 0.000 0.249 379 S C 0.119 174.731 174.600 0.020 0.000 1.030 379 S CA -0.354 57.854 58.200 0.013 0.000 1.052 379 S CB -0.193 63.017 63.200 0.016 0.000 1.017 379 S HN 0.174 nan 8.310 nan 0.000 0.576 380 V N 2.581 122.524 119.914 0.048 0.000 2.328 380 V HA 0.574 4.694 4.120 -0.000 0.000 0.278 380 V C 0.107 176.312 176.094 0.185 0.000 1.021 380 V CA -0.502 61.846 62.300 0.081 0.000 0.838 380 V CB 1.092 32.959 31.823 0.074 0.000 0.999 380 V HN 0.461 nan 8.190 nan 0.000 0.447 381 S N 4.668 120.454 115.700 0.144 0.000 2.499 381 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 381 S C 0.839 175.622 174.600 0.305 0.000 1.219 381 S CA -0.528 57.794 58.200 0.203 0.000 1.062 381 S CB 0.570 63.828 63.200 0.097 0.000 0.978 381 S HN 0.801 nan 8.310 nan 0.000 0.489 382 W N 3.611 124.890 121.300 -0.036 0.000 2.388 382 W HA -0.082 4.578 4.660 -0.000 0.000 0.294 382 W C 1.807 178.317 176.519 -0.015 0.000 1.212 382 W CA 0.598 57.926 57.345 -0.028 0.000 1.271 382 W CB 0.090 29.523 29.460 -0.044 0.000 1.126 382 W HN 0.736 nan 8.180 nan 0.000 0.535 383 K N 0.126 120.660 120.400 0.224 0.000 2.137 383 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 383 K C 1.576 178.222 176.600 0.078 0.000 1.052 383 K CA 0.781 57.140 56.287 0.120 0.000 0.961 383 K CB -0.216 32.339 32.500 0.090 0.000 0.741 383 K HN 0.008 nan 8.250 nan 0.000 0.452 384 K N 1.240 121.683 120.400 0.071 0.000 2.505 384 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 384 K C 0.599 177.216 176.600 0.028 0.000 1.025 384 K CA -0.142 56.170 56.287 0.042 0.000 1.086 384 K CB -0.004 32.517 32.500 0.034 0.000 0.840 384 K HN 0.164 nan 8.250 nan 0.000 0.514 385 I N 1.484 122.073 120.570 0.030 0.000 2.826 385 I HA -0.094 4.076 4.170 -0.000 0.000 0.295 385 I C 0.343 176.461 176.117 0.002 0.000 1.213 385 I CA 0.324 61.627 61.300 0.004 0.000 1.436 385 I CB 0.369 38.372 38.000 0.006 0.000 1.348 385 I HN 0.112 nan 8.210 nan 0.000 0.570 386 G N 4.888 113.676 108.800 -0.019 0.000 3.016 386 G HA2 0.444 4.404 3.960 -0.000 0.000 0.270 386 G HA3 0.444 4.404 3.960 -0.000 0.000 0.270 386 G C 0.439 175.316 174.900 -0.037 0.000 1.352 386 G CA -0.016 45.071 45.100 -0.021 0.000 1.060 386 G HN 0.710 nan 8.290 nan 0.000 0.538 387 V N -3.341 116.553 119.914 -0.034 0.000 3.307 387 V HA 0.252 4.371 4.120 -0.000 0.000 0.253 387 V C 0.906 176.974 176.094 -0.044 0.000 1.149 387 V CA 0.437 62.712 62.300 -0.042 0.000 1.112 387 V CB -0.543 31.260 31.823 -0.033 0.000 0.777 387 V HN 0.237 nan 8.190 nan 0.000 0.464 388 K N 1.930 122.308 120.400 -0.038 0.000 2.379 388 K HA 0.308 4.628 4.320 -0.000 0.000 0.284 388 K C 0.401 176.971 176.600 -0.049 0.000 1.044 388 K CA 0.220 56.484 56.287 -0.037 0.000 0.974 388 K CB 0.445 32.928 32.500 -0.028 0.000 0.962 388 K HN 0.677 nan 8.250 nan 0.000 0.474 389 T N 3.528 118.053 114.554 -0.050 0.000 2.793 389 T HA 0.216 4.566 4.350 -0.000 0.000 0.289 389 T C 0.639 175.303 174.700 -0.059 0.000 0.956 389 T CA 0.069 62.132 62.100 -0.063 0.000 1.177 389 T CB 0.040 68.876 68.868 -0.052 0.000 0.897 389 T HN 0.687 nan 8.240 nan 0.000 0.533 390 K N 2.704 123.058 120.400 -0.077 0.000 2.237 390 K HA 0.596 4.916 4.320 -0.000 0.000 0.270 390 K C 0.516 177.083 176.600 -0.056 0.000 1.015 390 K CA -0.604 55.645 56.287 -0.065 0.000 0.949 390 K CB 0.780 33.234 32.500 -0.077 0.000 0.976 390 K HN 0.589 nan 8.250 nan 0.000 0.472 391 S N 0.000 115.679 115.700 -0.034 0.000 2.498 391 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 391 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 391 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 391 S HN 0.000 nan 8.310 nan 0.000 0.517