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 3k5w_1_A DATA FIRST_RESID -1 DATA SEQUENCE SXXLSVYEKV NALDKRAIEE LFLSEDILXE NAAXALERAV LQNASLGAKV DATA SEQUENCE IILCGSGDNG GDGYALARRL VGRFRVLVFE XKLTKSPXCQ LQKERAKKAG DATA SEQUENCE VVIKTYEENX XXXNLECDVL IDCVIGSHFK GKLEPFLNFE SLSQKARFKI DATA SEQUENCE ACDIPSGIDS KGRVDKRAFK ADLTISXGAI KSCLLSDRAK DYVGELKVGH DATA SEQUENCE LGVFNPIYEI PTDTFLLEKS DLKLPLRDKK NAHKGDYGHA HVLLGKHSGA DATA SEQUENCE GLLSALSALS FGSGVVSVQA LECEITSNNK PLELVFCENF PNLLSAFALG DATA SEQUENCE XGLENIPKDF NRWLELAPCV LDAGVFYHKE ILQALEKEAV LTPHPKEFLS DATA SEQUENCE LLNLVGINIS XLELLDNKLX XARDFSQKYP KVVLLLKGAN TLIAHQGQVF DATA SEQUENCE INILGSVALA KAGSGDVLAG LILSLLSQNY TPLDAAINAS LAHALASLEF DATA SEQUENCE KNNYALTPLD LIEKIKQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.690 174.600 0.150 0.000 1.055 -1 S CA 0.000 58.270 58.200 0.116 0.000 1.107 -1 S CB 0.000 63.242 63.200 0.069 0.000 0.593 3 S N 0.736 116.505 115.700 0.114 0.000 2.562 3 S HA 0.669 5.137 4.470 -0.003 0.000 0.281 3 S C -0.169 174.186 174.600 -0.408 0.000 1.333 3 S CA -0.539 57.575 58.200 -0.143 0.000 1.052 3 S CB 1.003 64.152 63.200 -0.085 0.000 0.884 3 S HN 0.341 nan 8.310 nan 0.000 0.506 4 V N 3.189 122.656 119.914 -0.746 0.000 2.680 4 V HA 0.549 4.667 4.120 -0.003 0.000 0.309 4 V C -1.365 174.219 176.094 -0.851 0.000 1.052 4 V CA -0.699 61.247 62.300 -0.590 0.000 0.908 4 V CB 1.348 32.960 31.823 -0.351 0.000 1.001 4 V HN 0.839 nan 8.190 nan 0.000 0.431 5 Y N 0.767 121.018 120.300 -0.081 0.000 2.512 5 Y HA 0.387 4.935 4.550 -0.003 0.000 0.348 5 Y C 1.003 176.876 175.900 -0.044 0.000 0.990 5 Y CA -0.846 57.213 58.100 -0.069 0.000 1.033 5 Y CB 2.021 40.459 38.460 -0.036 0.000 1.259 5 Y HN 0.702 nan 8.280 nan 0.000 0.461 6 E N 1.436 121.701 120.200 0.108 0.000 2.107 6 E HA 0.034 4.382 4.350 -0.003 0.000 0.191 6 E C -0.508 176.141 176.600 0.083 0.000 0.982 6 E CA 1.069 57.507 56.400 0.062 0.000 0.809 6 E CB 0.379 30.101 29.700 0.036 0.000 0.756 6 E HN 0.553 nan 8.360 nan 0.000 0.459 7 K N -0.407 120.054 120.400 0.101 0.000 2.498 7 K HA 0.194 4.512 4.320 -0.003 0.000 0.254 7 K C -0.292 176.337 176.600 0.050 0.000 0.933 7 K CA -0.228 56.106 56.287 0.078 0.000 0.806 7 K CB 2.491 35.032 32.500 0.068 0.000 1.301 7 K HN -0.081 nan 8.250 nan 0.000 0.432 8 V N -1.035 118.895 119.914 0.027 0.000 3.342 8 V HA 0.075 4.193 4.120 -0.003 0.000 0.322 8 V C 0.948 177.017 176.094 -0.041 0.000 1.370 8 V CA 0.166 62.438 62.300 -0.047 0.000 1.170 8 V CB -0.839 31.011 31.823 0.044 0.000 1.101 8 V HN 0.693 nan 8.190 nan 0.000 0.442 9 N N 2.276 120.975 118.700 -0.001 0.000 2.018 9 N HA -0.216 4.522 4.740 -0.003 0.000 0.196 9 N C 2.095 177.585 175.510 -0.034 0.000 1.043 9 N CA 1.848 54.909 53.050 0.018 0.000 0.856 9 N CB -0.259 38.257 38.487 0.048 0.000 1.042 9 N HN 0.599 nan 8.380 nan 0.000 0.423 10 A N 0.988 123.765 122.820 -0.071 0.000 1.917 10 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 10 A C 2.107 179.590 177.584 -0.169 0.000 1.182 10 A CA 1.379 53.355 52.037 -0.102 0.000 0.633 10 A CB -0.691 18.243 19.000 -0.109 0.000 0.819 10 A HN 0.135 nan 8.150 nan 0.000 0.448 11 L N -0.057 121.002 121.223 -0.274 0.000 2.093 11 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 11 L C 1.987 178.690 176.870 -0.279 0.000 1.085 11 L CA 1.886 56.446 54.840 -0.468 0.000 0.755 11 L CB -0.608 40.964 42.059 -0.813 0.000 0.904 11 L HN 0.292 nan 8.230 nan 0.000 0.435 12 D N -0.497 119.867 120.400 -0.059 0.000 2.097 12 D HA -0.186 4.452 4.640 -0.003 0.000 0.197 12 D C 2.173 178.486 176.300 0.022 0.000 0.984 12 D CA 0.932 54.973 54.000 0.067 0.000 0.826 12 D CB 0.009 40.856 40.800 0.077 0.000 0.973 12 D HN 0.113 nan 8.370 nan 0.000 0.460 13 K N 1.420 121.812 120.400 -0.013 0.000 2.020 13 K HA -0.164 4.154 4.320 -0.003 0.000 0.212 13 K C 2.029 178.620 176.600 -0.016 0.000 1.050 13 K CA 1.396 57.676 56.287 -0.013 0.000 0.929 13 K CB -0.225 32.260 32.500 -0.024 0.000 0.714 13 K HN -0.044 nan 8.250 nan 0.000 0.443 14 R N -0.434 120.035 120.500 -0.052 0.000 2.189 14 R HA -0.019 4.319 4.340 -0.003 0.000 0.223 14 R C 1.870 178.168 176.300 -0.004 0.000 1.092 14 R CA 1.187 57.260 56.100 -0.045 0.000 0.989 14 R CB -0.310 29.924 30.300 -0.110 0.000 0.876 14 R HN 0.306 nan 8.270 nan 0.000 0.457 15 A N 0.360 123.184 122.820 0.008 0.000 2.014 15 A HA -0.039 4.279 4.320 -0.003 0.000 0.218 15 A C 1.891 179.540 177.584 0.109 0.000 1.163 15 A CA 0.960 53.053 52.037 0.094 0.000 0.652 15 A CB -0.133 18.980 19.000 0.188 0.000 0.808 15 A HN 0.357 nan 8.150 nan 0.000 0.449 16 I N -1.831 118.781 120.570 0.071 0.000 2.628 16 I HA -0.005 4.163 4.170 -0.003 0.000 0.255 16 I C 2.326 178.462 176.117 0.031 0.000 1.119 16 I CA 0.827 62.154 61.300 0.046 0.000 1.448 16 I CB 0.002 38.010 38.000 0.014 0.000 1.133 16 I HN 0.138 nan 8.210 nan 0.000 0.438 17 E N 0.804 121.028 120.200 0.039 0.000 2.112 17 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 17 E C 1.914 178.626 176.600 0.187 0.000 0.979 17 E CA 1.121 57.549 56.400 0.047 0.000 0.814 17 E CB 0.200 29.914 29.700 0.023 0.000 0.762 17 E HN 0.374 nan 8.360 nan 0.000 0.460 18 E N -1.021 119.287 120.200 0.180 0.000 2.201 18 E HA 0.028 4.376 4.350 -0.003 0.000 0.193 18 E C 0.984 177.712 176.600 0.213 0.000 0.957 18 E CA 0.124 56.637 56.400 0.188 0.000 0.858 18 E CB 0.315 30.058 29.700 0.071 0.000 0.816 18 E HN 0.065 nan 8.360 nan 0.000 0.475 19 L N -0.341 121.009 121.223 0.212 0.000 2.567 19 L HA 0.194 4.532 4.340 -0.003 0.000 0.225 19 L C 0.151 177.215 176.870 0.323 0.000 1.119 19 L CA 0.789 55.734 54.840 0.176 0.000 0.871 19 L CB -0.676 41.464 42.059 0.135 0.000 1.036 19 L HN 0.218 nan 8.230 nan 0.000 0.459 20 F N -1.641 118.324 119.950 0.026 0.000 3.074 20 F HA -0.276 4.249 4.527 -0.003 0.000 0.289 20 F C 0.310 176.128 175.800 0.030 0.000 0.863 20 F CA -0.550 57.465 58.000 0.024 0.000 1.121 20 F CB -0.974 38.038 39.000 0.021 0.000 1.169 20 F HN -0.044 nan 8.300 nan 0.000 0.570 21 L N 0.267 121.600 121.223 0.184 0.000 2.379 21 L HA 0.479 4.817 4.340 -0.003 0.000 0.269 21 L C 0.695 177.609 176.870 0.073 0.000 1.084 21 L CA -0.221 54.692 54.840 0.122 0.000 0.802 21 L CB 1.538 43.670 42.059 0.121 0.000 1.175 21 L HN 0.174 nan 8.230 nan 0.000 0.448 22 S N 0.386 116.118 115.700 0.055 0.000 2.690 22 S HA 0.396 4.864 4.470 -0.003 0.000 0.291 22 S C 0.758 175.378 174.600 0.035 0.000 1.138 22 S CA -0.620 57.597 58.200 0.030 0.000 1.013 22 S CB 1.282 64.495 63.200 0.022 0.000 1.053 22 S HN 0.589 nan 8.310 nan 0.000 0.539 23 E N 0.386 120.601 120.200 0.025 0.000 2.110 23 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 23 E C 0.947 177.563 176.600 0.027 0.000 0.988 23 E CA 1.228 57.645 56.400 0.028 0.000 0.804 23 E CB -0.107 29.607 29.700 0.023 0.000 0.745 23 E HN 0.688 nan 8.360 nan 0.000 0.458 24 D N 0.289 120.703 120.400 0.023 0.000 2.123 24 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 24 D C 1.713 178.029 176.300 0.026 0.000 0.992 24 D CA 0.786 54.799 54.000 0.023 0.000 0.833 24 D CB -0.003 40.808 40.800 0.019 0.000 0.954 24 D HN 0.063 nan 8.370 nan 0.000 0.455 25 I N 0.224 120.813 120.570 0.031 0.000 2.315 25 I HA -0.119 4.049 4.170 -0.003 0.000 0.248 25 I C 0.984 177.120 176.117 0.032 0.000 1.117 25 I CA 0.367 61.688 61.300 0.035 0.000 1.404 25 I CB -0.287 37.740 38.000 0.045 0.000 1.071 25 I HN -0.038 nan 8.210 nan 0.000 0.419 29 N N 0.785 119.493 118.700 0.013 0.000 2.142 29 N HA 0.013 4.751 4.740 -0.003 0.000 0.186 29 N C 1.649 177.156 175.510 -0.006 0.000 1.023 29 N CA 1.748 54.804 53.050 0.011 0.000 0.852 29 N CB -0.128 38.367 38.487 0.014 0.000 0.998 29 N HN 0.297 nan 8.380 nan 0.000 0.424 30 A N 0.804 123.613 122.820 -0.018 0.000 1.940 30 A HA 0.112 4.430 4.320 -0.003 0.000 0.219 30 A C 1.405 178.971 177.584 -0.030 0.000 1.176 30 A CA 1.328 53.344 52.037 -0.036 0.000 0.631 30 A CB -0.964 18.014 19.000 -0.037 0.000 0.814 30 A HN 0.374 nan 8.150 nan 0.000 0.446 34 L N 1.463 122.664 121.223 -0.038 0.000 2.056 34 L HA 0.016 4.355 4.340 -0.003 0.000 0.207 34 L C 2.183 179.024 176.870 -0.048 0.000 1.078 34 L CA 2.619 57.431 54.840 -0.047 0.000 0.749 34 L CB -0.722 41.300 42.059 -0.062 0.000 0.901 34 L HN 0.690 nan 8.230 nan 0.000 0.433 35 E N -0.590 119.587 120.200 -0.039 0.000 2.051 35 E HA -0.271 4.077 4.350 -0.003 0.000 0.192 35 E C 2.408 178.997 176.600 -0.019 0.000 0.991 35 E CA 1.114 57.491 56.400 -0.038 0.000 0.799 35 E CB -0.028 29.670 29.700 -0.003 0.000 0.748 35 E HN 0.305 nan 8.360 nan 0.000 0.449 36 R N -0.258 120.242 120.500 0.000 0.000 2.105 36 R HA -0.148 4.190 4.340 -0.003 0.000 0.239 36 R C 2.246 178.551 176.300 0.008 0.000 1.135 36 R CA 1.273 57.381 56.100 0.014 0.000 0.967 36 R CB -0.225 30.087 30.300 0.019 0.000 0.861 36 R HN 0.222 nan 8.270 nan 0.000 0.442 37 A N -0.207 122.614 122.820 0.002 0.000 1.969 37 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 37 A C 2.169 179.760 177.584 0.012 0.000 1.169 37 A CA 1.175 53.227 52.037 0.025 0.000 0.635 37 A CB -0.204 18.820 19.000 0.041 0.000 0.810 37 A HN 0.192 nan 8.150 nan 0.000 0.445 38 V N -0.287 119.599 119.914 -0.045 0.000 2.379 38 V HA -0.155 3.963 4.120 -0.003 0.000 0.245 38 V C 2.373 178.421 176.094 -0.077 0.000 1.044 38 V CA 1.399 63.625 62.300 -0.124 0.000 1.036 38 V CB -0.628 31.000 31.823 -0.326 0.000 0.664 38 V HN 0.447 nan 8.190 nan 0.000 0.453 39 L N -0.157 121.065 121.223 -0.000 0.000 2.191 39 L HA -0.135 4.203 4.340 -0.003 0.000 0.212 39 L C 2.359 179.256 176.870 0.044 0.000 1.103 39 L CA 1.684 56.587 54.840 0.106 0.000 0.769 39 L CB -1.144 40.981 42.059 0.111 0.000 0.908 39 L HN 0.434 nan 8.230 nan 0.000 0.438 40 Q N -1.236 118.561 119.800 -0.004 0.000 2.432 40 Q HA -0.023 4.315 4.340 -0.003 0.000 0.205 40 Q C 0.555 176.482 176.000 -0.122 0.000 0.945 40 Q CA 0.669 56.450 55.803 -0.038 0.000 0.924 40 Q CB 0.153 28.878 28.738 -0.022 0.000 1.016 40 Q HN 0.506 nan 8.270 nan 0.000 0.503 41 N N -0.758 117.834 118.700 -0.180 0.000 2.184 41 N HA 0.295 5.033 4.740 -0.003 0.000 0.234 41 N C -1.292 174.059 175.510 -0.265 0.000 1.282 41 N CA 0.000 52.810 53.050 -0.401 0.000 0.877 41 N CB 2.037 39.932 38.487 -0.987 0.000 1.184 41 N HN 0.031 nan 8.380 nan 0.000 0.510 42 A N -0.438 122.341 122.820 -0.069 0.000 2.540 42 A HA 0.664 4.982 4.320 -0.003 0.000 0.297 42 A C -0.540 177.153 177.584 0.182 0.000 1.056 42 A CA -0.536 51.534 52.037 0.055 0.000 0.700 42 A CB 1.050 20.103 19.000 0.088 0.000 1.280 42 A HN 0.002 nan 8.150 nan 0.000 0.398 43 S N 0.456 116.234 115.700 0.130 0.000 2.593 43 S HA 0.353 4.821 4.470 -0.003 0.000 0.269 43 S C 0.282 174.895 174.600 0.022 0.000 1.334 43 S CA -0.354 57.890 58.200 0.073 0.000 1.015 43 S CB 0.266 63.475 63.200 0.016 0.000 0.912 43 S HN 0.592 nan 8.310 nan 0.000 0.541 44 L N 3.201 124.325 121.223 -0.165 0.000 2.652 44 L HA 0.282 4.620 4.340 -0.003 0.000 0.284 44 L C 1.296 177.927 176.870 -0.399 0.000 1.204 44 L CA 1.051 55.595 54.840 -0.493 0.000 1.105 44 L CB -0.853 41.012 42.059 -0.322 0.000 1.393 44 L HN 1.020 nan 8.230 nan 0.000 0.452 45 G N 1.297 109.839 108.800 -0.430 0.000 3.246 45 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.218 45 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.218 45 G C 0.467 175.372 174.900 0.008 0.000 0.978 45 G CA -0.110 44.885 45.100 -0.175 0.000 0.825 45 G HN 0.806 nan 8.290 nan 0.000 0.546 46 A N 0.687 123.583 122.820 0.126 0.000 2.475 46 A HA 0.496 4.815 4.320 -0.003 0.000 0.239 46 A C 0.561 178.284 177.584 0.232 0.000 1.087 46 A CA 0.558 52.712 52.037 0.196 0.000 0.779 46 A CB 0.277 19.417 19.000 0.235 0.000 1.036 46 A HN 0.211 nan 8.150 nan 0.000 0.506 47 K N 0.585 121.075 120.400 0.150 0.000 2.227 47 K HA 0.484 4.802 4.320 -0.003 0.000 0.280 47 K C -1.469 175.192 176.600 0.100 0.000 1.041 47 K CA -0.138 56.220 56.287 0.118 0.000 0.905 47 K CB 0.933 33.485 32.500 0.087 0.000 1.068 47 K HN 0.399 nan 8.250 nan 0.000 0.470 48 V N 6.483 126.440 119.914 0.071 0.000 2.444 48 V HA 0.419 4.537 4.120 -0.003 0.000 0.294 48 V C -0.003 176.092 176.094 0.001 0.000 1.022 48 V CA -0.808 61.497 62.300 0.008 0.000 0.850 48 V CB 1.608 33.373 31.823 -0.095 0.000 0.992 48 V HN 0.641 nan 8.190 nan 0.000 0.426 49 I N 5.909 126.492 120.570 0.021 0.000 2.377 49 I HA 0.518 4.687 4.170 -0.003 0.000 0.293 49 I C -0.648 175.469 176.117 0.001 0.000 0.987 49 I CA -0.425 60.893 61.300 0.031 0.000 1.185 49 I CB 1.734 39.809 38.000 0.127 0.000 1.341 49 I HN 0.439 nan 8.210 nan 0.000 0.455 50 I N 6.878 127.424 120.570 -0.039 0.000 2.418 50 I HA 0.269 4.437 4.170 -0.003 0.000 0.287 50 I C -0.961 175.111 176.117 -0.076 0.000 1.008 50 I CA -0.839 60.406 61.300 -0.092 0.000 1.104 50 I CB 1.691 39.602 38.000 -0.149 0.000 1.264 50 I HN 0.211 nan 8.210 nan 0.000 0.438 51 L N 6.309 127.483 121.223 -0.083 0.000 2.265 51 L HA 0.350 4.688 4.340 -0.003 0.000 0.288 51 L C -0.341 176.449 176.870 -0.132 0.000 1.058 51 L CA -0.413 54.400 54.840 -0.045 0.000 0.809 51 L CB 0.803 42.837 42.059 -0.041 0.000 1.179 51 L HN 0.619 nan 8.230 nan 0.000 0.429 52 C N 2.929 122.153 119.300 -0.127 0.000 2.322 52 C HA 0.775 5.234 4.460 -0.003 0.000 0.324 52 C C 1.119 176.112 174.990 0.005 0.000 1.284 52 C CA -0.769 58.145 59.018 -0.174 0.000 1.606 52 C CB 0.678 28.098 27.740 -0.533 0.000 2.251 52 C HN 0.994 nan 8.230 nan 0.000 0.502 53 G N 1.643 110.456 108.800 0.022 0.000 2.494 53 G HA2 0.385 4.343 3.960 -0.003 0.000 0.270 53 G HA3 0.385 4.343 3.960 -0.003 0.000 0.270 53 G C 0.903 175.885 174.900 0.137 0.000 1.423 53 G CA 0.372 45.522 45.100 0.084 0.000 1.055 53 G HN 0.831 nan 8.290 nan 0.000 0.536 54 S N -1.746 114.032 115.700 0.130 0.000 2.535 54 S HA 0.346 4.814 4.470 -0.003 0.000 0.214 54 S C 1.144 175.811 174.600 0.111 0.000 0.980 54 S CA 0.418 58.696 58.200 0.131 0.000 0.907 54 S CB 0.248 63.518 63.200 0.117 0.000 0.790 54 S HN 0.861 nan 8.310 nan 0.000 0.510 55 G N 1.091 109.951 108.800 0.101 0.000 2.736 55 G HA2 0.399 4.358 3.960 -0.003 0.000 0.229 55 G HA3 0.399 4.358 3.960 -0.003 0.000 0.229 55 G C -0.189 174.758 174.900 0.079 0.000 1.380 55 G CA -0.287 44.867 45.100 0.089 0.000 1.040 55 G HN 0.108 nan 8.290 nan 0.000 0.568 56 D N -0.654 119.782 120.400 0.060 0.000 2.218 56 D HA -0.107 4.531 4.640 -0.003 0.000 0.204 56 D C 2.002 178.314 176.300 0.021 0.000 0.976 56 D CA 0.537 54.562 54.000 0.042 0.000 0.853 56 D CB -0.013 40.804 40.800 0.029 0.000 0.939 56 D HN 0.402 nan 8.370 nan 0.000 0.481 57 N N 0.289 118.988 118.700 -0.001 0.000 2.058 57 N HA -0.127 4.611 4.740 -0.003 0.000 0.191 57 N C 1.981 177.476 175.510 -0.026 0.000 1.037 57 N CA 1.361 54.389 53.050 -0.037 0.000 0.848 57 N CB -0.095 38.355 38.487 -0.061 0.000 1.021 57 N HN 0.153 nan 8.380 nan 0.000 0.422 58 G N -0.015 108.793 108.800 0.012 0.000 2.450 58 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.220 58 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.220 58 G C 1.450 176.422 174.900 0.121 0.000 1.130 58 G CA 1.047 46.162 45.100 0.025 0.000 0.760 58 G HN 0.462 nan 8.290 nan 0.000 0.557 59 G N 1.049 109.940 108.800 0.151 0.000 2.446 59 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.217 59 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.217 59 G C 1.450 176.419 174.900 0.116 0.000 1.168 59 G CA 1.301 46.508 45.100 0.177 0.000 0.771 59 G HN 0.350 nan 8.290 nan 0.000 0.551 60 D N 0.782 121.203 120.400 0.036 0.000 2.123 60 D HA -0.101 4.537 4.640 -0.003 0.000 0.196 60 D C 2.634 178.919 176.300 -0.025 0.000 0.992 60 D CA 1.383 55.381 54.000 -0.004 0.000 0.833 60 D CB -0.831 39.944 40.800 -0.041 0.000 0.954 60 D HN 0.339 nan 8.370 nan 0.000 0.455 61 G N -0.407 108.347 108.800 -0.077 0.000 2.422 61 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.218 61 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 61 G C 1.356 176.153 174.900 -0.171 0.000 1.146 61 G CA 0.469 45.466 45.100 -0.170 0.000 0.769 61 G HN 0.273 nan 8.290 nan 0.000 0.547 62 Y N 0.989 121.279 120.300 -0.017 0.000 2.337 62 Y HA 0.221 4.769 4.550 -0.003 0.000 0.293 62 Y C 3.018 178.913 175.900 -0.009 0.000 1.123 62 Y CA 0.470 58.565 58.100 -0.009 0.000 1.201 62 Y CB -0.231 38.229 38.460 -0.000 0.000 1.011 62 Y HN 0.257 nan 8.280 nan 0.000 0.545 63 A N -0.226 122.678 122.820 0.140 0.000 1.898 63 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 63 A C 2.150 179.759 177.584 0.041 0.000 1.181 63 A CA 1.524 53.608 52.037 0.078 0.000 0.620 63 A CB -1.016 18.016 19.000 0.053 0.000 0.819 63 A HN 0.400 nan 8.150 nan 0.000 0.442 64 L N -0.033 121.196 121.223 0.009 0.000 2.017 64 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 64 L C 2.662 179.524 176.870 -0.014 0.000 1.073 64 L CA 2.310 57.139 54.840 -0.019 0.000 0.745 64 L CB -0.963 41.061 42.059 -0.059 0.000 0.894 64 L HN 0.346 nan 8.230 nan 0.000 0.432 65 A N -0.220 122.590 122.820 -0.016 0.000 1.892 65 A HA -0.325 3.993 4.320 -0.003 0.000 0.218 65 A C 2.560 180.165 177.584 0.034 0.000 1.188 65 A CA 2.224 54.259 52.037 -0.003 0.000 0.631 65 A CB -0.803 18.198 19.000 0.001 0.000 0.822 65 A HN 0.557 nan 8.150 nan 0.000 0.447 66 R N -0.432 120.100 120.500 0.053 0.000 2.080 66 R HA -0.161 4.177 4.340 -0.003 0.000 0.236 66 R C 2.352 178.681 176.300 0.049 0.000 1.137 66 R CA 1.855 57.988 56.100 0.055 0.000 0.943 66 R CB -0.267 30.067 30.300 0.058 0.000 0.846 66 R HN 0.565 nan 8.270 nan 0.000 0.431 67 R N 0.104 120.630 120.500 0.042 0.000 2.237 67 R HA -0.057 4.281 4.340 -0.003 0.000 0.219 67 R C 2.052 178.396 176.300 0.073 0.000 1.080 67 R CA 0.861 56.990 56.100 0.048 0.000 0.995 67 R CB -0.062 30.259 30.300 0.035 0.000 0.875 67 R HN 0.335 nan 8.270 nan 0.000 0.462 68 L N 0.506 121.776 121.223 0.078 0.000 2.477 68 L HA 0.095 4.433 4.340 -0.003 0.000 0.220 68 L C 0.516 177.496 176.870 0.182 0.000 1.106 68 L CA -0.135 54.801 54.840 0.159 0.000 0.851 68 L CB 0.094 42.200 42.059 0.077 0.000 0.994 68 L HN -0.106 nan 8.230 nan 0.000 0.462 69 V N 1.771 121.748 119.914 0.106 0.000 2.625 69 V HA 0.040 4.158 4.120 -0.003 0.000 0.305 69 V C 1.420 177.557 176.094 0.072 0.000 1.055 69 V CA 1.559 63.908 62.300 0.082 0.000 1.209 69 V CB -0.069 31.786 31.823 0.054 0.000 0.877 69 V HN 0.701 nan 8.190 nan 0.000 0.489 70 G N 4.801 113.633 108.800 0.054 0.000 2.258 70 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.233 70 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.233 70 G C 0.886 175.771 174.900 -0.025 0.000 1.006 70 G CA 0.416 45.527 45.100 0.017 0.000 0.620 70 G HN 0.610 nan 8.290 nan 0.000 0.511 71 R N -1.094 119.398 120.500 -0.014 0.000 2.446 71 R HA 0.529 4.867 4.340 -0.003 0.000 0.254 71 R C -0.271 175.663 176.300 -0.611 0.000 0.918 71 R CA 0.273 56.225 56.100 -0.247 0.000 1.069 71 R CB 0.569 30.770 30.300 -0.164 0.000 1.194 71 R HN 0.325 nan 8.270 nan 0.000 0.534 72 F N -0.689 119.263 119.950 0.002 0.000 2.686 72 F HA 0.411 4.936 4.527 -0.004 0.000 0.311 72 F C -0.315 175.486 175.800 0.001 0.000 1.128 72 F CA -1.076 56.926 58.000 0.002 0.000 0.946 72 F CB 1.346 40.349 39.000 0.004 0.000 1.336 72 F HN -0.420 nan 8.300 nan 0.000 0.457 73 R N 1.542 122.165 120.500 0.207 0.000 2.205 73 R HA 0.598 4.936 4.340 -0.003 0.000 0.342 73 R C -1.387 174.971 176.300 0.098 0.000 1.058 73 R CA -0.434 55.731 56.100 0.110 0.000 0.904 73 R CB 1.044 31.389 30.300 0.075 0.000 1.089 73 R HN 0.331 nan 8.270 nan 0.000 0.471 74 V N 5.239 125.192 119.914 0.066 0.000 2.435 74 V HA 0.369 4.487 4.120 -0.003 0.000 0.290 74 V C -0.567 175.508 176.094 -0.032 0.000 1.030 74 V CA -0.871 61.441 62.300 0.019 0.000 0.881 74 V CB 1.644 33.480 31.823 0.022 0.000 0.983 74 V HN 0.470 nan 8.190 nan 0.000 0.445 75 L N 6.136 127.311 121.223 -0.080 0.000 2.376 75 L HA 0.696 5.034 4.340 -0.003 0.000 0.275 75 L C -0.772 175.954 176.870 -0.239 0.000 0.987 75 L CA -0.071 54.657 54.840 -0.186 0.000 0.828 75 L CB 1.911 43.824 42.059 -0.243 0.000 1.249 75 L HN 0.415 nan 8.230 nan 0.000 0.409 76 V N 5.865 125.636 119.914 -0.239 0.000 2.370 76 V HA 0.430 4.548 4.120 -0.003 0.000 0.283 76 V C -0.632 175.327 176.094 -0.225 0.000 1.023 76 V CA -0.214 61.967 62.300 -0.198 0.000 0.857 76 V CB 1.285 33.031 31.823 -0.129 0.000 0.985 76 V HN 0.536 nan 8.190 nan 0.000 0.443 77 F N 3.847 123.791 119.950 -0.010 0.000 2.361 77 F HA 0.413 4.938 4.527 -0.003 0.000 0.364 77 F C 0.657 176.478 175.800 0.035 0.000 1.120 77 F CA -0.507 57.523 58.000 0.050 0.000 1.102 77 F CB 1.102 40.130 39.000 0.047 0.000 1.183 77 F HN 0.558 nan 8.300 nan 0.000 0.476 81 L N 1.843 123.145 121.223 0.132 0.000 2.483 81 L HA 0.111 4.449 4.340 -0.003 0.000 0.275 81 L C 1.007 177.940 176.870 0.105 0.000 1.220 81 L CA 0.094 54.998 54.840 0.108 0.000 0.833 81 L CB 0.126 42.228 42.059 0.071 0.000 1.102 81 L HN 0.746 nan 8.230 nan 0.000 0.490 82 T N -0.926 113.677 114.554 0.082 0.000 2.901 82 T HA 0.197 4.545 4.350 -0.003 0.000 0.301 82 T C 0.351 175.078 174.700 0.045 0.000 1.012 82 T CA -0.409 61.728 62.100 0.063 0.000 1.135 82 T CB 1.700 70.564 68.868 -0.008 0.000 0.936 82 T HN 0.660 nan 8.240 nan 0.000 0.539 83 K N 1.339 121.770 120.400 0.051 0.000 2.431 83 K HA 0.200 4.518 4.320 -0.003 0.000 0.213 83 K C 1.323 177.943 176.600 0.033 0.000 1.258 83 K CA -0.008 56.304 56.287 0.041 0.000 0.845 83 K CB 0.056 32.587 32.500 0.052 0.000 1.498 83 K HN 0.683 nan 8.250 nan 0.000 0.451 84 S N 3.430 119.157 115.700 0.044 0.000 2.558 84 S HA 0.045 4.513 4.470 -0.003 0.000 0.287 84 S C -2.094 172.519 174.600 0.023 0.000 1.321 84 S CA -1.081 57.142 58.200 0.039 0.000 1.048 84 S CB 0.234 63.467 63.200 0.054 0.000 0.844 84 S HN -0.012 nan 8.310 nan 0.000 0.512 88 Q N 0.374 120.133 119.800 -0.068 0.000 2.119 88 Q HA -0.139 4.200 4.340 -0.003 0.000 0.201 88 Q C 1.878 177.807 176.000 -0.119 0.000 0.972 88 Q CA 1.889 57.626 55.803 -0.110 0.000 0.847 88 Q CB -0.058 28.645 28.738 -0.058 0.000 0.903 88 Q HN 0.701 nan 8.270 nan 0.000 0.433 89 L N 0.711 121.891 121.223 -0.071 0.000 2.017 89 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 89 L C 2.111 178.938 176.870 -0.070 0.000 1.073 89 L CA 1.769 56.576 54.840 -0.055 0.000 0.745 89 L CB -0.371 41.673 42.059 -0.024 0.000 0.894 89 L HN 0.160 nan 8.230 nan 0.000 0.432 90 Q N -0.214 119.548 119.800 -0.065 0.000 2.170 90 Q HA -0.246 4.092 4.340 -0.003 0.000 0.203 90 Q C 2.222 178.132 176.000 -0.149 0.000 0.976 90 Q CA 1.423 57.205 55.803 -0.035 0.000 0.858 90 Q CB -0.377 28.403 28.738 0.070 0.000 0.907 90 Q HN 0.579 nan 8.270 nan 0.000 0.433 91 K N 0.682 120.822 120.400 -0.433 0.000 2.057 91 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 91 K C 1.757 178.197 176.600 -0.268 0.000 1.050 91 K CA 0.836 56.695 56.287 -0.714 0.000 0.935 91 K CB 0.286 32.261 32.500 -0.876 0.000 0.715 91 K HN 0.019 nan 8.250 nan 0.000 0.439 92 E N 0.744 120.838 120.200 -0.176 0.000 2.077 92 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 92 E C 2.125 178.695 176.600 -0.050 0.000 0.989 92 E CA 1.128 57.474 56.400 -0.089 0.000 0.800 92 E CB -0.057 29.603 29.700 -0.066 0.000 0.746 92 E HN 0.305 nan 8.360 nan 0.000 0.452 93 R N 0.455 120.930 120.500 -0.041 0.000 2.081 93 R HA -0.061 4.277 4.340 -0.003 0.000 0.235 93 R C 2.388 178.696 176.300 0.013 0.000 1.131 93 R CA 1.259 57.355 56.100 -0.007 0.000 0.960 93 R CB -0.339 29.963 30.300 0.005 0.000 0.856 93 R HN 0.107 nan 8.270 nan 0.000 0.436 94 A N 1.634 124.471 122.820 0.027 0.000 1.877 94 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 94 A C 1.921 179.534 177.584 0.047 0.000 1.186 94 A CA 1.607 53.687 52.037 0.072 0.000 0.620 94 A CB -0.330 18.776 19.000 0.177 0.000 0.822 94 A HN 0.212 nan 8.150 nan 0.000 0.443 95 K N -0.084 120.330 120.400 0.023 0.000 2.032 95 K HA -0.160 4.158 4.320 -0.003 0.000 0.209 95 K C 1.956 178.564 176.600 0.013 0.000 1.048 95 K CA 1.847 58.144 56.287 0.017 0.000 0.927 95 K CB -0.197 32.302 32.500 -0.002 0.000 0.712 95 K HN 0.425 nan 8.250 nan 0.000 0.441 96 K N 0.146 120.550 120.400 0.007 0.000 2.362 96 K HA -0.014 4.304 4.320 -0.003 0.000 0.200 96 K C 1.494 178.103 176.600 0.014 0.000 1.046 96 K CA 0.892 57.184 56.287 0.007 0.000 0.952 96 K CB 0.172 32.673 32.500 0.002 0.000 0.753 96 K HN 0.118 nan 8.250 nan 0.000 0.466 97 A N 0.588 123.420 122.820 0.021 0.000 2.415 97 A HA 0.295 4.613 4.320 -0.003 0.000 0.248 97 A C 1.010 178.610 177.584 0.027 0.000 1.299 97 A CA 0.366 52.418 52.037 0.025 0.000 0.899 97 A CB -0.259 18.761 19.000 0.032 0.000 0.997 97 A HN 0.317 nan 8.150 nan 0.000 0.506 98 G N -0.789 108.026 108.800 0.024 0.000 2.225 98 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.264 98 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.264 98 G C 0.025 174.942 174.900 0.027 0.000 1.060 98 G CA 0.251 45.365 45.100 0.023 0.000 0.833 98 G HN 0.732 nan 8.290 nan 0.000 0.498 99 V N 0.177 120.111 119.914 0.034 0.000 2.509 99 V HA 0.464 4.582 4.120 -0.003 0.000 0.284 99 V C 0.931 177.041 176.094 0.027 0.000 1.047 99 V CA -0.684 61.638 62.300 0.037 0.000 0.952 99 V CB 1.933 33.793 31.823 0.062 0.000 0.988 99 V HN 0.241 nan 8.190 nan 0.000 0.469 100 V N 7.097 127.015 119.914 0.006 0.000 2.372 100 V HA 0.348 4.466 4.120 -0.003 0.000 0.261 100 V C 0.029 176.103 176.094 -0.033 0.000 1.055 100 V CA 0.055 62.347 62.300 -0.014 0.000 0.930 100 V CB 0.492 32.294 31.823 -0.035 0.000 1.031 100 V HN 0.582 nan 8.190 nan 0.000 0.479 101 I N 6.019 126.590 120.570 0.002 0.000 2.378 101 I HA 0.510 4.678 4.170 -0.003 0.000 0.291 101 I C -0.013 176.113 176.117 0.015 0.000 0.992 101 I CA -0.537 60.777 61.300 0.024 0.000 1.154 101 I CB 1.513 39.592 38.000 0.133 0.000 1.315 101 I HN 0.473 nan 8.210 nan 0.000 0.448 102 K N 3.785 124.172 120.400 -0.023 0.000 2.318 102 K HA 0.556 4.874 4.320 -0.003 0.000 0.249 102 K C -0.761 175.976 176.600 0.229 0.000 0.942 102 K CA -0.840 55.483 56.287 0.060 0.000 0.808 102 K CB 2.368 34.864 32.500 -0.007 0.000 1.189 102 K HN 0.401 nan 8.250 nan 0.000 0.428 103 T N 1.931 116.627 114.554 0.237 0.000 2.817 103 T HA 0.102 4.450 4.350 -0.003 0.000 0.293 103 T C -0.698 174.213 174.700 0.352 0.000 0.964 103 T CA -0.198 62.062 62.100 0.267 0.000 1.085 103 T CB -0.022 68.936 68.868 0.150 0.000 0.921 103 T HN 0.355 nan 8.240 nan 0.000 0.502 104 Y N 2.732 123.175 120.300 0.239 0.000 2.326 104 Y HA 0.527 5.075 4.550 -0.003 0.000 0.324 104 Y C 0.219 176.111 175.900 -0.012 0.000 1.291 104 Y CA -0.454 57.687 58.100 0.068 0.000 1.348 104 Y CB 0.805 39.201 38.460 -0.107 0.000 1.294 104 Y HN 0.394 nan 8.280 nan 0.000 0.525 105 E N 2.729 122.260 120.200 -1.114 0.000 2.381 105 E HA 0.077 4.425 4.350 -0.003 0.000 0.286 105 E C -0.069 175.927 176.600 -1.006 0.000 0.960 105 E CA -0.408 55.481 56.400 -0.851 0.000 0.793 105 E CB 1.756 31.240 29.700 -0.360 0.000 1.225 105 E HN 0.945 nan 8.360 nan 0.000 0.420 106 E N 0.946 120.781 120.200 -0.608 0.000 2.114 106 E HA -0.194 4.154 4.350 -0.003 0.000 0.199 106 E C 0.515 176.982 176.600 -0.222 0.000 1.008 106 E CA 1.138 57.361 56.400 -0.296 0.000 0.810 106 E CB 0.086 29.731 29.700 -0.091 0.000 0.739 106 E HN 0.343 nan 8.360 nan 0.000 0.456 113 L N 0.624 121.946 121.223 0.164 0.000 2.713 113 L HA 0.141 4.479 4.340 -0.003 0.000 0.245 113 L C 0.859 177.819 176.870 0.150 0.000 1.169 113 L CA 0.886 55.844 54.840 0.197 0.000 0.962 113 L CB -0.796 41.352 42.059 0.150 0.000 1.161 113 L HN 0.516 nan 8.230 nan 0.000 0.427 114 E N 0.925 121.199 120.200 0.123 0.000 2.344 114 E HA 0.226 4.574 4.350 -0.003 0.000 0.270 114 E C -0.591 176.070 176.600 0.101 0.000 1.021 114 E CA -0.181 56.278 56.400 0.098 0.000 0.887 114 E CB 0.821 30.568 29.700 0.080 0.000 0.997 114 E HN 0.398 nan 8.360 nan 0.000 0.429 115 C N 1.348 120.705 119.300 0.096 0.000 3.306 115 C HA 0.334 4.792 4.460 -0.003 0.000 0.335 115 C C 0.754 175.801 174.990 0.095 0.000 1.382 115 C CA -0.738 58.337 59.018 0.095 0.000 1.254 115 C CB 1.010 28.811 27.740 0.101 0.000 1.555 115 C HN 0.844 nan 8.230 nan 0.000 0.463 116 D N -0.587 119.872 120.400 0.098 0.000 2.213 116 D HA 0.212 4.850 4.640 -0.003 0.000 0.205 116 D C 0.273 176.653 176.300 0.135 0.000 0.961 116 D CA 1.345 55.408 54.000 0.105 0.000 0.853 116 D CB 0.537 41.399 40.800 0.105 0.000 0.967 116 D HN 0.750 nan 8.370 nan 0.000 0.496 117 V N 0.866 120.852 119.914 0.120 0.000 2.697 117 V HA 0.429 4.547 4.120 -0.003 0.000 0.300 117 V C -1.939 174.210 176.094 0.092 0.000 1.115 117 V CA -0.959 61.429 62.300 0.147 0.000 0.912 117 V CB 1.540 33.449 31.823 0.143 0.000 1.024 117 V HN -0.008 nan 8.190 nan 0.000 0.431 118 L N 7.602 128.889 121.223 0.106 0.000 2.309 118 L HA 0.758 5.096 4.340 -0.003 0.000 0.282 118 L C -0.767 176.134 176.870 0.052 0.000 1.036 118 L CA 0.046 54.943 54.840 0.095 0.000 0.806 118 L CB 1.530 43.685 42.059 0.161 0.000 1.220 118 L HN 0.685 nan 8.230 nan 0.000 0.429 119 I N 3.938 124.480 120.570 -0.047 0.000 2.418 119 I HA 0.275 4.443 4.170 -0.003 0.000 0.287 119 I C -0.975 174.937 176.117 -0.342 0.000 1.008 119 I CA -0.674 60.530 61.300 -0.160 0.000 1.104 119 I CB 1.738 39.656 38.000 -0.136 0.000 1.264 119 I HN 0.552 nan 8.210 nan 0.000 0.438 120 D N 6.103 126.107 120.400 -0.660 0.000 2.352 120 D HA 0.202 4.840 4.640 -0.003 0.000 0.245 120 D C -0.344 175.624 176.300 -0.554 0.000 1.224 120 D CA -0.079 53.346 54.000 -0.957 0.000 0.879 120 D CB 0.705 40.301 40.800 -2.006 0.000 1.057 120 D HN 0.498 nan 8.370 nan 0.000 0.491 121 C N 4.257 123.328 119.300 -0.382 0.000 2.913 121 C HA 0.205 4.663 4.460 -0.003 0.000 0.246 121 C C 1.788 176.670 174.990 -0.180 0.000 1.857 121 C CA -0.508 58.358 59.018 -0.253 0.000 1.690 121 C CB -0.772 26.844 27.740 -0.207 0.000 3.235 121 C HN 0.583 nan 8.230 nan 0.000 0.475 122 V N 0.695 120.492 119.914 -0.195 0.000 2.300 122 V HA 0.129 4.247 4.120 -0.003 0.000 0.241 122 V C 0.560 176.638 176.094 -0.027 0.000 1.034 122 V CA 1.426 63.687 62.300 -0.065 0.000 1.021 122 V CB -0.062 31.780 31.823 0.032 0.000 0.662 122 V HN 0.495 nan 8.190 nan 0.000 0.458 123 I N -0.774 119.759 120.570 -0.061 0.000 2.647 123 I HA 0.700 4.868 4.170 -0.003 0.000 0.295 123 I C 0.457 176.538 176.117 -0.060 0.000 1.078 123 I CA 0.025 61.321 61.300 -0.007 0.000 1.048 123 I CB 1.603 39.649 38.000 0.077 0.000 1.239 123 I HN 0.110 nan 8.210 nan 0.000 0.421 124 G N 2.659 111.435 108.800 -0.041 0.000 3.411 124 G HA2 0.158 4.117 3.960 -0.003 0.000 0.186 124 G HA3 0.158 4.117 3.960 -0.003 0.000 0.186 124 G C 0.406 175.267 174.900 -0.065 0.000 1.766 124 G CA 0.482 45.529 45.100 -0.090 0.000 0.971 124 G HN 0.712 nan 8.290 nan 0.000 0.590 125 S N -1.205 114.402 115.700 -0.155 0.000 2.634 125 S HA 0.198 4.666 4.470 -0.003 0.000 0.221 125 S C 0.691 175.298 174.600 0.011 0.000 0.952 125 S CA 0.027 58.169 58.200 -0.097 0.000 0.930 125 S CB -0.413 62.701 63.200 -0.143 0.000 0.780 125 S HN 0.590 nan 8.310 nan 0.000 0.498 126 H N -0.092 119.029 119.070 0.086 0.000 2.581 126 H HA 0.333 4.887 4.556 -0.003 0.000 0.275 126 H C -0.296 175.091 175.328 0.098 0.000 1.126 126 H CA -1.003 55.087 56.048 0.070 0.000 1.097 126 H CB 0.243 30.033 29.762 0.047 0.000 1.626 126 H HN 0.452 nan 8.280 nan 0.000 0.565 127 F N 3.600 123.605 119.950 0.091 0.000 2.612 127 F HA 0.030 4.556 4.527 -0.003 0.000 0.389 127 F C -0.317 175.509 175.800 0.043 0.000 1.055 127 F CA -0.378 57.652 58.000 0.050 0.000 1.232 127 F CB 0.458 39.469 39.000 0.017 0.000 1.044 127 F HN -0.158 nan 8.300 nan 0.000 0.560 128 K N 5.521 125.541 120.400 -0.634 0.000 2.376 128 K HA 0.459 4.777 4.320 -0.003 0.000 0.257 128 K C 0.820 176.950 176.600 -0.784 0.000 0.939 128 K CA -0.088 55.839 56.287 -0.601 0.000 0.809 128 K CB 1.022 33.376 32.500 -0.244 0.000 1.121 128 K HN 0.863 nan 8.250 nan 0.000 0.425 129 G N 3.802 112.205 108.800 -0.661 0.000 4.637 129 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.359 129 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.359 129 G C 0.092 174.822 174.900 -0.283 0.000 1.577 129 G CA 1.137 45.999 45.100 -0.396 0.000 1.463 129 G HN 0.538 nan 8.290 nan 0.000 0.849 130 K N -0.503 119.805 120.400 -0.153 0.000 2.464 130 K HA 0.650 4.968 4.320 -0.003 0.000 0.253 130 K C -1.413 175.321 176.600 0.222 0.000 0.933 130 K CA -1.062 55.280 56.287 0.092 0.000 0.801 130 K CB 1.662 34.189 32.500 0.045 0.000 1.271 130 K HN 0.196 nan 8.250 nan 0.000 0.430 131 L N 4.436 125.816 121.223 0.261 0.000 2.276 131 L HA 0.190 4.529 4.340 -0.003 0.000 0.286 131 L C 0.060 176.932 176.870 0.003 0.000 1.061 131 L CA 0.011 54.932 54.840 0.135 0.000 0.807 131 L CB 1.162 43.245 42.059 0.041 0.000 1.177 131 L HN 0.605 nan 8.230 nan 0.000 0.429 132 E N 4.928 125.095 120.200 -0.055 0.000 2.422 132 E HA 0.040 4.388 4.350 -0.003 0.000 0.260 132 E C -2.098 174.437 176.600 -0.109 0.000 1.108 132 E CA -1.470 54.911 56.400 -0.031 0.000 0.943 132 E CB -0.116 29.636 29.700 0.088 0.000 0.961 132 E HN 0.420 nan 8.360 nan 0.000 0.443 133 P HA -0.154 nan 4.420 nan 0.000 0.218 133 P C 1.126 178.440 177.300 0.023 0.000 1.148 133 P CA 1.339 64.452 63.100 0.022 0.000 0.822 133 P CB -0.180 31.567 31.700 0.078 0.000 0.784 134 F N -2.838 117.089 119.950 -0.038 0.000 2.802 134 F HA 0.177 4.702 4.527 -0.003 0.000 0.300 134 F C 0.807 176.528 175.800 -0.133 0.000 1.168 134 F CA 0.210 58.203 58.000 -0.012 0.000 1.433 134 F CB -0.674 38.371 39.000 0.074 0.000 1.115 134 F HN -0.268 nan 8.300 nan 0.000 0.582 135 L N 2.281 123.029 121.223 -0.792 0.000 3.029 135 L HA 0.222 4.560 4.340 -0.003 0.000 0.231 135 L C 0.066 176.379 176.870 -0.928 0.000 1.327 135 L CA -0.334 53.878 54.840 -1.047 0.000 1.166 135 L CB -1.145 40.275 42.059 -1.066 0.000 1.532 135 L HN 0.317 nan 8.230 nan 0.000 0.473 136 N N -0.479 117.896 118.700 -0.540 0.000 2.868 136 N HA -0.005 4.733 4.740 -0.003 0.000 0.252 136 N C 0.812 176.164 175.510 -0.263 0.000 1.130 136 N CA -0.179 52.680 53.050 -0.318 0.000 1.026 136 N CB 0.286 38.695 38.487 -0.129 0.000 1.335 136 N HN 0.143 nan 8.380 nan 0.000 0.516 137 F N 1.263 121.201 119.950 -0.021 0.000 2.161 137 F HA -0.177 4.348 4.527 -0.003 0.000 0.300 137 F C 2.429 178.228 175.800 -0.002 0.000 1.089 137 F CA 0.866 58.893 58.000 0.046 0.000 1.282 137 F CB -0.423 38.698 39.000 0.203 0.000 1.010 137 F HN 0.531 nan 8.300 nan 0.000 0.485 138 E N -0.134 120.144 120.200 0.130 0.000 2.114 138 E HA -0.284 4.064 4.350 -0.003 0.000 0.199 138 E C 2.435 179.050 176.600 0.026 0.000 1.008 138 E CA 1.694 58.118 56.400 0.040 0.000 0.810 138 E CB -0.232 29.483 29.700 0.025 0.000 0.739 138 E HN 0.352 nan 8.360 nan 0.000 0.456 139 S N -0.492 115.223 115.700 0.024 0.000 2.362 139 S HA -0.092 4.376 4.470 -0.003 0.000 0.221 139 S C 1.946 176.571 174.600 0.041 0.000 1.032 139 S CA 0.566 58.779 58.200 0.022 0.000 0.973 139 S CB -0.118 63.089 63.200 0.012 0.000 0.849 139 S HN 0.190 nan 8.310 nan 0.000 0.465 140 L N 2.434 123.685 121.223 0.047 0.000 2.189 140 L HA -0.005 4.333 4.340 -0.003 0.000 0.214 140 L C 2.182 179.119 176.870 0.112 0.000 1.097 140 L CA 1.888 56.766 54.840 0.064 0.000 0.764 140 L CB -1.008 41.096 42.059 0.074 0.000 0.900 140 L HN 0.542 nan 8.230 nan 0.000 0.436 141 S N -2.867 112.901 115.700 0.114 0.000 2.601 141 S HA 0.143 4.611 4.470 -0.003 0.000 0.244 141 S C 1.271 175.886 174.600 0.025 0.000 1.001 141 S CA -0.511 57.737 58.200 0.081 0.000 0.984 141 S CB 0.058 63.283 63.200 0.042 0.000 0.842 141 S HN 0.424 nan 8.310 nan 0.000 0.474 142 Q N 1.593 121.411 119.800 0.030 0.000 2.297 142 Q HA 0.101 4.440 4.340 -0.003 0.000 0.204 142 Q C 0.737 176.752 176.000 0.025 0.000 0.962 142 Q CA 0.828 56.639 55.803 0.015 0.000 0.879 142 Q CB -0.150 28.599 28.738 0.018 0.000 0.947 142 Q HN 0.533 nan 8.270 nan 0.000 0.462 143 K N 0.159 120.585 120.400 0.045 0.000 2.832 143 K HA 0.399 4.717 4.320 -0.003 0.000 0.211 143 K C -0.880 175.758 176.600 0.064 0.000 1.112 143 K CA -0.322 55.997 56.287 0.052 0.000 1.108 143 K CB 1.305 33.842 32.500 0.061 0.000 0.899 143 K HN -0.035 nan 8.250 nan 0.000 0.464 144 A N 1.075 123.930 122.820 0.057 0.000 2.318 144 A HA 0.349 4.667 4.320 -0.003 0.000 0.317 144 A C 0.725 178.349 177.584 0.067 0.000 1.159 144 A CA -0.788 51.292 52.037 0.072 0.000 0.799 144 A CB 0.841 19.888 19.000 0.079 0.000 1.194 144 A HN 0.292 nan 8.150 nan 0.000 0.479 145 R N 1.197 121.756 120.500 0.098 0.000 2.062 145 R HA 0.002 4.340 4.340 -0.003 0.000 0.231 145 R C -0.363 176.056 176.300 0.198 0.000 1.136 145 R CA 1.195 57.368 56.100 0.122 0.000 0.948 145 R CB -0.056 30.317 30.300 0.122 0.000 0.845 145 R HN 0.569 nan 8.270 nan 0.000 0.430 146 F N 1.324 121.282 119.950 0.012 0.000 2.482 146 F HA 0.368 4.894 4.527 -0.002 0.000 0.331 146 F C -0.856 174.960 175.800 0.026 0.000 1.115 146 F CA -1.235 56.769 58.000 0.007 0.000 0.955 146 F CB 1.569 40.573 39.000 0.006 0.000 1.136 146 F HN -0.346 nan 8.300 nan 0.000 0.452 147 K N 6.347 126.496 120.400 -0.418 0.000 2.358 147 K HA 0.601 4.919 4.320 -0.003 0.000 0.260 147 K C -1.156 175.274 176.600 -0.283 0.000 0.956 147 K CA -0.138 56.029 56.287 -0.199 0.000 0.834 147 K CB 1.623 33.978 32.500 -0.241 0.000 1.102 147 K HN 0.513 nan 8.250 nan 0.000 0.431 148 I N 2.294 122.841 120.570 -0.039 0.000 2.433 148 I HA 0.480 4.648 4.170 -0.003 0.000 0.292 148 I C -0.483 175.618 176.117 -0.026 0.000 1.001 148 I CA -1.079 60.190 61.300 -0.052 0.000 1.119 148 I CB 2.045 40.035 38.000 -0.016 0.000 1.289 148 I HN 0.603 nan 8.210 nan 0.000 0.438 149 A N 5.131 127.935 122.820 -0.026 0.000 2.276 149 A HA 0.369 4.687 4.320 -0.003 0.000 0.316 149 A C -0.423 177.073 177.584 -0.147 0.000 1.229 149 A CA -0.402 51.554 52.037 -0.134 0.000 0.851 149 A CB 0.989 19.979 19.000 -0.018 0.000 1.165 149 A HN 0.866 nan 8.150 nan 0.000 0.513 150 C N 3.875 123.052 119.300 -0.205 0.000 2.416 150 C HA 0.473 4.931 4.460 -0.003 0.000 0.355 150 C C 1.084 175.993 174.990 -0.135 0.000 1.211 150 C CA 1.053 59.977 59.018 -0.155 0.000 1.699 150 C CB -1.716 25.924 27.740 -0.166 0.000 2.310 150 C HN 1.146 nan 8.230 nan 0.000 0.539 151 D N 2.522 122.862 120.400 -0.102 0.000 3.671 151 D HA -0.216 4.422 4.640 -0.003 0.000 0.204 151 D C -0.181 176.074 176.300 -0.074 0.000 1.267 151 D CA 2.355 56.304 54.000 -0.084 0.000 2.305 151 D CB -1.097 39.650 40.800 -0.088 0.000 1.237 151 D HN 0.701 nan 8.370 nan 0.000 0.443 152 I N -0.017 120.496 120.570 -0.095 0.000 2.680 152 I HA 0.309 4.477 4.170 -0.003 0.000 0.291 152 I C -2.615 173.426 176.117 -0.127 0.000 1.244 152 I CA -1.902 59.348 61.300 -0.084 0.000 1.042 152 I CB 2.622 40.582 38.000 -0.067 0.000 1.277 152 I HN -0.176 nan 8.210 nan 0.000 0.423 153 P HA 0.060 nan 4.420 nan 0.000 0.264 153 P C -0.489 176.667 177.300 -0.241 0.000 1.193 153 P CA 0.108 63.137 63.100 -0.118 0.000 0.763 153 P CB 0.457 32.172 31.700 0.026 0.000 0.810 154 S N 2.779 118.248 115.700 -0.384 0.000 2.596 154 S HA 0.286 4.754 4.470 -0.003 0.000 0.298 154 S C 1.479 175.826 174.600 -0.423 0.000 1.255 154 S CA 1.219 59.185 58.200 -0.390 0.000 1.083 154 S CB -0.754 62.174 63.200 -0.453 0.000 0.837 154 S HN 0.899 nan 8.310 nan 0.000 0.499 155 G N 2.850 111.128 108.800 -0.870 0.000 2.154 155 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.186 155 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.186 155 G C -0.138 174.153 174.900 -1.015 0.000 1.000 155 G CA -0.568 43.704 45.100 -1.379 0.000 0.664 155 G HN 0.639 nan 8.290 nan 0.000 0.513 156 I N 2.217 122.432 120.570 -0.592 0.000 2.418 156 I HA 0.379 4.548 4.170 -0.003 0.000 0.287 156 I C -0.137 176.093 176.117 0.189 0.000 1.008 156 I CA -1.044 60.179 61.300 -0.128 0.000 1.104 156 I CB 1.580 39.507 38.000 -0.120 0.000 1.264 156 I HN 0.258 nan 8.210 nan 0.000 0.438 157 D N 3.387 123.987 120.400 0.332 0.000 2.423 157 D HA 0.109 4.747 4.640 -0.003 0.000 0.255 157 D C 1.185 177.562 176.300 0.128 0.000 1.174 157 D CA -0.622 53.545 54.000 0.279 0.000 1.008 157 D CB 0.941 41.848 40.800 0.178 0.000 1.101 157 D HN 0.495 nan 8.370 nan 0.000 0.516 158 S N -0.241 115.518 115.700 0.098 0.000 2.440 158 S HA -0.209 4.259 4.470 -0.003 0.000 0.238 158 S C 1.280 175.907 174.600 0.046 0.000 1.010 158 S CA 0.680 58.919 58.200 0.066 0.000 0.972 158 S CB -0.467 62.770 63.200 0.062 0.000 0.774 158 S HN 0.489 nan 8.310 nan 0.000 0.501 159 K N 0.613 121.038 120.400 0.043 0.000 2.426 159 K HA 0.202 4.520 4.320 -0.003 0.000 0.193 159 K C 1.325 177.943 176.600 0.029 0.000 1.028 159 K CA 0.592 56.897 56.287 0.030 0.000 1.047 159 K CB 0.011 32.526 32.500 0.024 0.000 0.821 159 K HN 0.625 nan 8.250 nan 0.000 0.513 160 G N 2.071 110.892 108.800 0.035 0.000 2.159 160 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.227 160 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.227 160 G C -0.210 174.702 174.900 0.020 0.000 0.986 160 G CA -0.290 44.824 45.100 0.025 0.000 0.651 160 G HN 0.231 nan 8.290 nan 0.000 0.523 161 R N -0.308 120.213 120.500 0.035 0.000 2.357 161 R HA 0.591 4.929 4.340 -0.003 0.000 0.296 161 R C 0.066 176.374 176.300 0.013 0.000 1.052 161 R CA -0.355 55.762 56.100 0.028 0.000 0.988 161 R CB 1.743 32.070 30.300 0.046 0.000 1.025 161 R HN 0.103 nan 8.270 nan 0.000 0.469 162 V N 3.021 122.897 119.914 -0.063 0.000 2.384 162 V HA 0.101 4.219 4.120 -0.003 0.000 0.287 162 V C 0.076 176.079 176.094 -0.152 0.000 1.020 162 V CA -0.862 61.316 62.300 -0.203 0.000 0.850 162 V CB 1.498 33.023 31.823 -0.497 0.000 0.987 162 V HN 0.736 nan 8.190 nan 0.000 0.436 163 D N 3.912 124.243 120.400 -0.115 0.000 2.423 163 D HA 0.033 4.671 4.640 -0.003 0.000 0.238 163 D C 1.167 177.419 176.300 -0.080 0.000 1.142 163 D CA -0.009 53.979 54.000 -0.020 0.000 0.884 163 D CB 1.072 41.880 40.800 0.013 0.000 1.199 163 D HN 0.520 nan 8.370 nan 0.000 0.438 164 K N 2.160 122.555 120.400 -0.009 0.000 2.103 164 K HA -0.182 4.136 4.320 -0.003 0.000 0.207 164 K C 1.413 178.032 176.600 0.033 0.000 1.048 164 K CA 1.139 57.434 56.287 0.013 0.000 0.930 164 K CB -0.103 32.412 32.500 0.025 0.000 0.716 164 K HN 0.501 nan 8.250 nan 0.000 0.444 165 R N 0.603 121.114 120.500 0.019 0.000 2.586 165 R HA 0.407 4.745 4.340 -0.003 0.000 0.306 165 R C 0.138 176.535 176.300 0.161 0.000 1.079 165 R CA -0.276 55.854 56.100 0.049 0.000 1.083 165 R CB 0.298 30.573 30.300 -0.042 0.000 1.306 165 R HN -0.085 nan 8.270 nan 0.000 0.567 166 A N 1.354 124.218 122.820 0.074 0.000 2.475 166 A HA 0.087 4.405 4.320 -0.003 0.000 0.239 166 A C -0.427 177.322 177.584 0.274 0.000 1.087 166 A CA -0.194 51.875 52.037 0.053 0.000 0.779 166 A CB 0.045 18.841 19.000 -0.340 0.000 1.036 166 A HN 0.454 nan 8.150 nan 0.000 0.506 167 F N 0.148 120.039 119.950 -0.097 0.000 2.399 167 F HA 0.438 4.963 4.527 -0.003 0.000 0.342 167 F C 0.498 176.312 175.800 0.022 0.000 1.106 167 F CA 0.187 58.054 58.000 -0.221 0.000 1.196 167 F CB 0.827 39.374 39.000 -0.755 0.000 1.163 167 F HN 0.461 nan 8.300 nan 0.000 0.547 168 K N 4.998 125.017 120.400 -0.635 0.000 2.367 168 K HA 0.667 4.985 4.320 -0.003 0.000 0.263 168 K C -1.004 175.145 176.600 -0.752 0.000 1.000 168 K CA -0.658 55.346 56.287 -0.473 0.000 0.891 168 K CB 1.323 33.558 32.500 -0.442 0.000 1.117 168 K HN 0.683 nan 8.250 nan 0.000 0.443 169 A N 2.824 125.416 122.820 -0.380 0.000 2.337 169 A HA 0.309 4.627 4.320 -0.003 0.000 0.331 169 A C -0.225 177.194 177.584 -0.276 0.000 1.137 169 A CA -0.627 51.245 52.037 -0.275 0.000 0.807 169 A CB 0.806 19.828 19.000 0.036 0.000 1.250 169 A HN 0.784 nan 8.150 nan 0.000 0.468 170 D N -0.532 119.626 120.400 -0.403 0.000 2.213 170 D HA 0.160 4.799 4.640 -0.003 0.000 0.205 170 D C -0.020 176.133 176.300 -0.245 0.000 0.961 170 D CA 0.912 54.685 54.000 -0.379 0.000 0.853 170 D CB 0.186 40.584 40.800 -0.670 0.000 0.967 170 D HN 0.270 nan 8.370 nan 0.000 0.496 171 L N 0.079 121.136 121.223 -0.276 0.000 2.410 171 L HA 0.468 4.807 4.340 -0.003 0.000 0.270 171 L C -1.261 175.573 176.870 -0.060 0.000 0.983 171 L CA -0.313 54.474 54.840 -0.088 0.000 0.822 171 L CB 2.333 44.414 42.059 0.037 0.000 1.285 171 L HN -0.291 nan 8.230 nan 0.000 0.409 172 T N 6.087 120.623 114.554 -0.030 0.000 2.792 172 T HA 0.565 4.913 4.350 -0.003 0.000 0.280 172 T C -0.383 174.299 174.700 -0.030 0.000 0.990 172 T CA -0.231 61.851 62.100 -0.030 0.000 0.960 172 T CB 1.023 69.878 68.868 -0.021 0.000 0.939 172 T HN 0.332 nan 8.240 nan 0.000 0.439 173 I N 3.159 123.702 120.570 -0.045 0.000 2.313 173 I HA 0.277 4.445 4.170 -0.003 0.000 0.286 173 I C 1.048 177.125 176.117 -0.067 0.000 1.091 173 I CA -0.270 60.997 61.300 -0.056 0.000 1.216 173 I CB 0.159 38.124 38.000 -0.059 0.000 1.434 173 I HN 0.547 nan 8.210 nan 0.000 0.487 177 A N -0.436 122.426 122.820 0.071 0.000 2.544 177 A HA 0.601 4.919 4.320 -0.003 0.000 0.291 177 A C -1.486 176.193 177.584 0.159 0.000 1.055 177 A CA -0.637 51.525 52.037 0.208 0.000 0.651 177 A CB 0.261 19.559 19.000 0.496 0.000 1.296 177 A HN 0.437 nan 8.150 nan 0.000 0.431 178 I N 1.178 121.827 120.570 0.132 0.000 2.556 178 I HA 0.221 4.389 4.170 -0.003 0.000 0.284 178 I C 0.187 176.353 176.117 0.081 0.000 1.114 178 I CA 0.188 61.529 61.300 0.068 0.000 1.418 178 I CB 0.479 38.493 38.000 0.023 0.000 1.394 178 I HN 0.545 nan 8.210 nan 0.000 0.552 179 K N 3.589 124.023 120.400 0.057 0.000 2.098 179 K HA 0.341 4.660 4.320 -0.003 0.000 0.258 179 K C 1.155 177.763 176.600 0.014 0.000 0.973 179 K CA -0.411 55.909 56.287 0.055 0.000 0.898 179 K CB 1.071 33.601 32.500 0.050 0.000 1.057 179 K HN 0.455 nan 8.250 nan 0.000 0.447 180 S N 0.277 115.978 115.700 0.002 0.000 2.365 180 S HA -0.239 4.230 4.470 -0.003 0.000 0.225 180 S C 2.018 176.617 174.600 -0.001 0.000 1.039 180 S CA 1.748 59.937 58.200 -0.018 0.000 1.033 180 S CB -0.835 62.352 63.200 -0.022 0.000 0.887 180 S HN 0.867 nan 8.310 nan 0.000 0.447 181 C N 2.185 121.493 119.300 0.012 0.000 2.398 181 C HA -0.041 4.417 4.460 -0.003 0.000 0.279 181 C C 2.258 177.256 174.990 0.013 0.000 1.250 181 C CA 0.375 59.403 59.018 0.017 0.000 1.786 181 C CB -1.964 25.793 27.740 0.028 0.000 2.018 181 C HN 0.522 nan 8.230 nan 0.000 0.494 182 L N 0.229 121.458 121.223 0.010 0.000 2.465 182 L HA 0.082 4.420 4.340 -0.003 0.000 0.224 182 L C 2.121 179.001 176.870 0.016 0.000 1.145 182 L CA 0.851 55.698 54.840 0.012 0.000 0.834 182 L CB -0.391 41.673 42.059 0.007 0.000 0.944 182 L HN 0.432 nan 8.230 nan 0.000 0.451 183 L N -0.792 120.438 121.223 0.011 0.000 2.769 183 L HA 0.161 4.499 4.340 -0.003 0.000 0.240 183 L C 1.066 177.945 176.870 0.014 0.000 1.163 183 L CA -0.298 54.550 54.840 0.012 0.000 0.962 183 L CB -0.102 41.958 42.059 0.003 0.000 1.258 183 L HN 0.169 nan 8.230 nan 0.000 0.513 184 S N -1.727 113.984 115.700 0.019 0.000 2.580 184 S HA 0.087 4.555 4.470 -0.003 0.000 0.274 184 S C 0.721 175.340 174.600 0.032 0.000 1.329 184 S CA -0.671 57.542 58.200 0.021 0.000 1.036 184 S CB 1.443 64.656 63.200 0.022 0.000 0.919 184 S HN 0.100 nan 8.310 nan 0.000 0.515 185 D N 1.996 122.413 120.400 0.029 0.000 2.116 185 D HA -0.130 4.508 4.640 -0.003 0.000 0.193 185 D C 1.934 178.266 176.300 0.053 0.000 0.998 185 D CA 1.529 55.551 54.000 0.035 0.000 0.836 185 D CB -0.236 40.582 40.800 0.031 0.000 0.951 185 D HN 0.650 nan 8.370 nan 0.000 0.449 186 R N 0.025 120.560 120.500 0.059 0.000 2.189 186 R HA 0.068 4.406 4.340 -0.003 0.000 0.223 186 R C 1.948 178.337 176.300 0.148 0.000 1.092 186 R CA 1.002 57.155 56.100 0.088 0.000 0.989 186 R CB -0.024 30.311 30.300 0.059 0.000 0.876 186 R HN 0.110 nan 8.270 nan 0.000 0.457 187 A N 0.305 123.190 122.820 0.109 0.000 2.169 187 A HA -0.016 4.302 4.320 -0.003 0.000 0.212 187 A C 1.501 179.185 177.584 0.165 0.000 1.153 187 A CA 0.480 52.607 52.037 0.150 0.000 0.756 187 A CB -0.047 18.989 19.000 0.060 0.000 0.813 187 A HN 0.150 nan 8.150 nan 0.000 0.471 188 K N 0.477 120.936 120.400 0.099 0.000 2.074 188 K HA -0.175 4.143 4.320 -0.003 0.000 0.209 188 K C 0.627 177.233 176.600 0.011 0.000 1.048 188 K CA 1.603 57.918 56.287 0.047 0.000 0.926 188 K CB -0.224 32.291 32.500 0.025 0.000 0.713 188 K HN 0.467 nan 8.250 nan 0.000 0.444 189 D N -0.755 119.641 120.400 -0.008 0.000 2.378 189 D HA -0.088 4.550 4.640 -0.003 0.000 0.227 189 D C 0.841 176.865 176.300 -0.459 0.000 1.012 189 D CA 1.005 54.871 54.000 -0.223 0.000 0.905 189 D CB 0.147 40.764 40.800 -0.305 0.000 0.895 189 D HN 0.354 nan 8.370 nan 0.000 0.532 190 Y N -0.725 119.532 120.300 -0.072 0.000 2.430 190 Y HA 0.002 4.551 4.550 -0.003 0.000 0.254 190 Y C 2.187 178.031 175.900 -0.093 0.000 1.088 190 Y CA -0.148 57.894 58.100 -0.098 0.000 1.267 190 Y CB 0.434 38.847 38.460 -0.078 0.000 1.204 190 Y HN -0.127 nan 8.280 nan 0.000 0.515 191 V N -3.219 116.731 119.914 0.061 0.000 3.174 191 V HA 0.509 4.628 4.120 -0.003 0.000 0.254 191 V C 1.472 177.549 176.094 -0.028 0.000 1.120 191 V CA 0.566 62.877 62.300 0.019 0.000 1.114 191 V CB -0.675 31.163 31.823 0.025 0.000 0.756 191 V HN 0.408 nan 8.190 nan 0.000 0.467 192 G N 0.764 109.533 108.800 -0.052 0.000 2.574 192 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.286 192 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.286 192 G C -0.077 174.807 174.900 -0.027 0.000 1.212 192 G CA 0.625 45.686 45.100 -0.064 0.000 0.979 192 G HN 0.749 nan 8.290 nan 0.000 0.557 193 E N 0.135 120.326 120.200 -0.015 0.000 2.313 193 E HA 0.483 4.831 4.350 -0.003 0.000 0.276 193 E C 0.115 176.719 176.600 0.007 0.000 1.031 193 E CA -0.418 55.988 56.400 0.010 0.000 0.857 193 E CB 0.387 30.110 29.700 0.038 0.000 1.040 193 E HN 0.388 nan 8.360 nan 0.000 0.408 194 L N 4.072 125.302 121.223 0.011 0.000 2.275 194 L HA 0.396 4.735 4.340 -0.003 0.000 0.288 194 L C -0.221 176.652 176.870 0.006 0.000 1.046 194 L CA -0.536 54.307 54.840 0.005 0.000 0.805 194 L CB 1.039 43.103 42.059 0.009 0.000 1.193 194 L HN 0.295 nan 8.230 nan 0.000 0.426 195 K N 2.722 123.117 120.400 -0.009 0.000 2.482 195 K HA 0.438 4.756 4.320 -0.003 0.000 0.251 195 K C -1.333 175.229 176.600 -0.063 0.000 0.936 195 K CA -0.494 55.780 56.287 -0.021 0.000 0.791 195 K CB 2.021 34.514 32.500 -0.011 0.000 1.213 195 K HN 0.212 nan 8.250 nan 0.000 0.428 196 V N 3.329 123.186 119.914 -0.096 0.000 2.488 196 V HA 0.487 4.605 4.120 -0.003 0.000 0.277 196 V C 0.674 176.557 176.094 -0.352 0.000 1.046 196 V CA -0.040 62.153 62.300 -0.178 0.000 0.986 196 V CB 1.128 32.859 31.823 -0.153 0.000 0.989 196 V HN 0.847 nan 8.190 nan 0.000 0.475 197 G N 3.848 112.466 108.800 -0.303 0.000 2.335 197 G HA2 0.446 4.404 3.960 -0.003 0.000 0.314 197 G HA3 0.446 4.404 3.960 -0.003 0.000 0.314 197 G C -0.357 174.326 174.900 -0.362 0.000 1.129 197 G CA -0.461 44.454 45.100 -0.308 0.000 0.912 197 G HN 0.713 nan 8.290 nan 0.000 0.443 198 H N 2.175 121.208 119.070 -0.062 0.000 2.629 198 H HA 0.126 4.680 4.556 -0.004 0.000 0.357 198 H C 0.739 176.001 175.328 -0.110 0.000 1.121 198 H CA -0.208 55.785 56.048 -0.091 0.000 1.406 198 H CB 2.134 31.885 29.762 -0.018 0.000 1.456 198 H HN 0.299 nan 8.280 nan 0.000 0.579 199 L N 1.061 122.258 121.223 -0.043 0.000 2.700 199 L HA 0.208 4.546 4.340 -0.003 0.000 0.234 199 L C 1.390 178.266 176.870 0.010 0.000 1.156 199 L CA 0.558 55.357 54.840 -0.069 0.000 0.946 199 L CB 0.451 42.389 42.059 -0.202 0.000 1.216 199 L HN 0.966 nan 8.230 nan 0.000 0.493 200 G N 0.152 108.983 108.800 0.051 0.000 2.367 200 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.181 200 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.181 200 G C 0.048 174.993 174.900 0.077 0.000 1.000 200 G CA -0.082 45.055 45.100 0.062 0.000 0.693 200 G HN 0.124 nan 8.290 nan 0.000 0.480 201 V N -2.198 117.771 119.914 0.092 0.000 3.078 201 V HA 0.860 4.978 4.120 -0.003 0.000 0.311 201 V C 0.191 176.368 176.094 0.139 0.000 1.138 201 V CA -1.752 60.622 62.300 0.122 0.000 1.007 201 V CB 1.796 33.708 31.823 0.149 0.000 1.045 201 V HN 0.849 nan 8.190 nan 0.000 0.432 202 F N 3.892 123.821 119.950 -0.035 0.000 2.608 202 F HA 0.229 4.754 4.527 -0.004 0.000 0.380 202 F C 1.606 177.402 175.800 -0.007 0.000 1.083 202 F CA -0.027 57.920 58.000 -0.089 0.000 1.266 202 F CB 0.454 39.425 39.000 -0.049 0.000 1.076 202 F HN 0.923 nan 8.300 nan 0.000 0.574 203 N N 5.262 123.767 118.700 -0.324 0.000 2.137 203 N HA -0.181 4.557 4.740 -0.003 0.000 0.190 203 N C -1.374 174.071 175.510 -0.108 0.000 1.017 203 N CA 1.568 54.544 53.050 -0.124 0.000 0.859 203 N CB -1.546 36.931 38.487 -0.017 0.000 1.002 203 N HN 0.448 nan 8.380 nan 0.000 0.428 204 P HA -0.060 nan 4.420 nan 0.000 0.220 204 P C 1.059 178.356 177.300 -0.005 0.000 1.148 204 P CA 0.800 63.808 63.100 -0.153 0.000 0.803 204 P CB 0.024 31.588 31.700 -0.227 0.000 0.782 205 I N -1.979 118.612 120.570 0.035 0.000 2.286 205 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 205 I C 2.267 178.442 176.117 0.095 0.000 1.104 205 I CA 1.579 62.933 61.300 0.089 0.000 1.397 205 I CB -1.546 36.535 38.000 0.136 0.000 1.072 205 I HN 0.011 nan 8.210 nan 0.000 0.417 206 Y N 2.192 122.496 120.300 0.008 0.000 2.314 206 Y HA -0.040 4.508 4.550 -0.003 0.000 0.293 206 Y C 1.308 177.197 175.900 -0.018 0.000 1.129 206 Y CA 0.554 58.656 58.100 0.004 0.000 1.201 206 Y CB -0.050 38.423 38.460 0.022 0.000 0.999 206 Y HN 0.205 nan 8.280 nan 0.000 0.541 207 E N 1.280 121.512 120.200 0.054 0.000 2.392 207 E HA 0.306 4.654 4.350 -0.003 0.000 0.259 207 E C -0.499 176.088 176.600 -0.022 0.000 1.108 207 E CA 0.184 56.604 56.400 0.034 0.000 0.916 207 E CB 1.055 30.885 29.700 0.217 0.000 0.989 207 E HN 0.415 nan 8.360 nan 0.000 0.432 208 I N -2.422 118.162 120.570 0.024 0.000 2.969 208 I HA 0.546 4.714 4.170 -0.003 0.000 0.307 208 I C -2.638 173.579 176.117 0.168 0.000 1.149 208 I CA -3.082 58.236 61.300 0.030 0.000 1.008 208 I CB 1.542 39.495 38.000 -0.077 0.000 1.232 208 I HN 0.191 nan 8.210 nan 0.000 0.435 209 P HA 0.120 nan 4.420 nan 0.000 0.266 209 P C -0.489 176.891 177.300 0.134 0.000 1.186 209 P CA 0.398 63.576 63.100 0.129 0.000 0.767 209 P CB 0.467 32.219 31.700 0.086 0.000 0.820 210 T N 0.021 114.611 114.554 0.060 0.000 2.711 210 T HA 0.304 4.652 4.350 -0.003 0.000 0.302 210 T C -1.398 173.178 174.700 -0.206 0.000 1.373 210 T CA -0.596 61.431 62.100 -0.123 0.000 1.000 210 T CB 0.920 69.541 68.868 -0.413 0.000 1.483 210 T HN 0.288 nan 8.240 nan 0.000 0.499 211 D N 1.312 121.486 120.400 -0.376 0.000 2.692 211 D HA 0.263 4.901 4.640 -0.003 0.000 0.290 211 D C -0.779 175.173 176.300 -0.580 0.000 1.455 211 D CA -0.018 53.794 54.000 -0.313 0.000 0.796 211 D CB 1.032 41.757 40.800 -0.126 0.000 1.131 211 D HN 0.442 nan 8.370 nan 0.000 0.467 212 T N 0.493 114.409 114.554 -1.064 0.000 2.921 212 T HA 0.546 4.894 4.350 -0.003 0.000 0.297 212 T C -0.762 173.191 174.700 -1.246 0.000 1.013 212 T CA -0.424 61.166 62.100 -0.850 0.000 0.990 212 T CB 1.318 69.880 68.868 -0.510 0.000 1.023 212 T HN -0.167 nan 8.240 nan 0.000 0.447 213 F N 1.785 121.600 119.950 -0.225 0.000 2.578 213 F HA 0.636 5.161 4.527 -0.003 0.000 0.311 213 F C -0.659 175.154 175.800 0.022 0.000 1.094 213 F CA -1.269 56.688 58.000 -0.070 0.000 0.923 213 F CB 1.575 40.616 39.000 0.068 0.000 1.230 213 F HN 0.332 nan 8.300 nan 0.000 0.450 214 L N 4.397 125.733 121.223 0.188 0.000 2.265 214 L HA 0.567 4.905 4.340 -0.003 0.000 0.289 214 L C -0.825 176.148 176.870 0.172 0.000 1.033 214 L CA -0.281 54.641 54.840 0.136 0.000 0.814 214 L CB 0.378 42.479 42.059 0.070 0.000 1.203 214 L HN 0.520 nan 8.230 nan 0.000 0.423 215 L N 4.545 125.868 121.223 0.168 0.000 2.452 215 L HA 0.323 4.661 4.340 -0.003 0.000 0.267 215 L C 0.341 177.265 176.870 0.090 0.000 1.188 215 L CA -0.004 54.915 54.840 0.132 0.000 0.821 215 L CB 0.358 42.484 42.059 0.112 0.000 1.102 215 L HN 0.629 nan 8.230 nan 0.000 0.470 216 E N 0.614 120.857 120.200 0.071 0.000 2.378 216 E HA 0.208 4.556 4.350 -0.003 0.000 0.265 216 E C -0.102 176.527 176.600 0.048 0.000 0.932 216 E CA -0.922 55.513 56.400 0.058 0.000 0.795 216 E CB 1.956 31.691 29.700 0.057 0.000 1.296 216 E HN 0.391 nan 8.360 nan 0.000 0.438 217 K N 0.802 121.228 120.400 0.043 0.000 2.103 217 K HA -0.181 4.137 4.320 -0.003 0.000 0.207 217 K C 1.844 178.466 176.600 0.036 0.000 1.048 217 K CA 2.080 58.390 56.287 0.039 0.000 0.930 217 K CB -0.108 32.413 32.500 0.035 0.000 0.716 217 K HN 0.495 nan 8.250 nan 0.000 0.444 218 S N 0.454 116.175 115.700 0.035 0.000 2.447 218 S HA -0.116 4.352 4.470 -0.003 0.000 0.233 218 S C 1.178 175.791 174.600 0.022 0.000 1.006 218 S CA 1.209 59.426 58.200 0.029 0.000 0.957 218 S CB -0.151 63.068 63.200 0.032 0.000 0.773 218 S HN 0.310 nan 8.310 nan 0.000 0.507 219 D N 1.140 121.553 120.400 0.021 0.000 2.312 219 D HA 0.098 4.736 4.640 -0.003 0.000 0.211 219 D C 0.586 176.891 176.300 0.007 0.000 0.964 219 D CA 0.139 54.140 54.000 0.003 0.000 0.877 219 D CB -0.423 40.375 40.800 -0.003 0.000 0.924 219 D HN 0.390 nan 8.370 nan 0.000 0.515 220 L N 1.427 122.667 121.223 0.029 0.000 2.513 220 L HA 0.018 4.356 4.340 -0.003 0.000 0.272 220 L C 0.118 177.020 176.870 0.053 0.000 1.187 220 L CA 0.439 55.310 54.840 0.051 0.000 0.895 220 L CB 0.240 42.337 42.059 0.063 0.000 1.147 220 L HN -0.278 nan 8.230 nan 0.000 0.483 221 K N 6.711 127.160 120.400 0.082 0.000 2.606 221 K HA 0.332 4.650 4.320 -0.003 0.000 0.196 221 K C -0.707 175.973 176.600 0.133 0.000 1.048 221 K CA -0.505 55.832 56.287 0.083 0.000 1.017 221 K CB 0.453 32.981 32.500 0.047 0.000 1.413 221 K HN 0.612 nan 8.250 nan 0.000 0.568 222 L N 2.967 124.238 121.223 0.080 0.000 2.536 222 L HA -0.025 4.313 4.340 -0.003 0.000 0.294 222 L C -1.177 175.669 176.870 -0.040 0.000 1.257 222 L CA -0.830 54.019 54.840 0.015 0.000 0.850 222 L CB 0.008 42.076 42.059 0.016 0.000 1.105 222 L HN 0.320 nan 8.230 nan 0.000 0.517 223 P HA 0.111 nan 4.420 nan 0.000 0.237 223 P C -0.381 176.819 177.300 -0.166 0.000 1.723 223 P CA -0.001 62.975 63.100 -0.205 0.000 0.882 223 P CB -0.152 31.219 31.700 -0.549 0.000 1.810 224 L N 1.679 122.847 121.223 -0.092 0.000 2.462 224 L HA 0.118 4.456 4.340 -0.003 0.000 0.272 224 L C 1.379 178.211 176.870 -0.063 0.000 1.166 224 L CA -0.229 54.561 54.840 -0.084 0.000 0.880 224 L CB 0.221 42.252 42.059 -0.047 0.000 1.142 224 L HN 0.011 nan 8.230 nan 0.000 0.473 225 R N 2.773 123.210 120.500 -0.105 0.000 2.442 225 R HA 0.068 4.406 4.340 -0.003 0.000 0.291 225 R C -0.104 176.194 176.300 -0.003 0.000 1.069 225 R CA -0.306 55.763 56.100 -0.052 0.000 1.022 225 R CB 0.663 30.861 30.300 -0.170 0.000 0.976 225 R HN 0.635 nan 8.270 nan 0.000 0.443 226 D N -0.046 120.377 120.400 0.038 0.000 2.500 226 D HA 0.072 4.710 4.640 -0.003 0.000 0.217 226 D C -0.115 176.195 176.300 0.017 0.000 1.159 226 D CA 0.017 54.027 54.000 0.015 0.000 0.828 226 D CB 0.514 41.317 40.800 0.004 0.000 1.039 226 D HN 0.055 nan 8.370 nan 0.000 0.512 227 K N 0.460 120.882 120.400 0.036 0.000 2.185 227 K HA 0.468 4.786 4.320 -0.003 0.000 0.240 227 K C 0.509 177.115 176.600 0.009 0.000 0.983 227 K CA -0.495 55.798 56.287 0.009 0.000 0.873 227 K CB 2.036 34.530 32.500 -0.010 0.000 1.118 227 K HN -0.094 nan 8.250 nan 0.000 0.441 228 K N -0.082 120.308 120.400 -0.017 0.000 2.464 228 K HA 0.120 4.438 4.320 -0.003 0.000 0.206 228 K C 0.850 177.415 176.600 -0.058 0.000 1.186 228 K CA 0.060 56.335 56.287 -0.020 0.000 0.990 228 K CB 0.541 33.034 32.500 -0.012 0.000 1.003 228 K HN 0.483 nan 8.250 nan 0.000 0.562 229 N N 1.609 120.255 118.700 -0.091 0.000 2.375 229 N HA 0.082 4.820 4.740 -0.003 0.000 0.220 229 N C -0.646 174.585 175.510 -0.464 0.000 1.170 229 N CA -0.307 52.652 53.050 -0.151 0.000 0.833 229 N CB 0.331 38.779 38.487 -0.065 0.000 1.069 229 N HN 0.105 nan 8.380 nan 0.000 0.479 230 A N 0.874 123.474 122.820 -0.368 0.000 2.354 230 A HA 0.304 4.622 4.320 -0.003 0.000 0.269 230 A C -0.635 176.642 177.584 -0.512 0.000 1.109 230 A CA -0.225 51.537 52.037 -0.458 0.000 0.800 230 A CB 0.339 19.314 19.000 -0.043 0.000 1.045 230 A HN 0.466 nan 8.150 nan 0.000 0.489 231 H N 0.922 119.979 119.070 -0.021 0.000 2.679 231 H HA 0.290 4.844 4.556 -0.003 0.000 0.367 231 H C 0.671 176.018 175.328 0.033 0.000 1.162 231 H CA -0.621 55.435 56.048 0.013 0.000 1.181 231 H CB 1.632 31.382 29.762 -0.019 0.000 1.693 231 H HN 0.894 nan 8.280 nan 0.000 0.538 232 K N 1.646 122.158 120.400 0.188 0.000 2.097 232 K HA -0.216 4.102 4.320 -0.003 0.000 0.214 232 K C 1.894 178.565 176.600 0.119 0.000 1.052 232 K CA 2.111 58.500 56.287 0.169 0.000 0.932 232 K CB -0.670 31.891 32.500 0.101 0.000 0.716 232 K HN 0.783 nan 8.250 nan 0.000 0.455 233 G N 0.654 109.497 108.800 0.073 0.000 2.450 233 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.220 233 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.220 233 G C 0.826 175.708 174.900 -0.031 0.000 1.130 233 G CA 1.246 46.364 45.100 0.030 0.000 0.760 233 G HN 0.437 nan 8.290 nan 0.000 0.557 234 D N -0.467 119.851 120.400 -0.137 0.000 2.309 234 D HA -0.055 4.583 4.640 -0.003 0.000 0.212 234 D C 1.000 176.990 176.300 -0.516 0.000 0.968 234 D CA 0.628 54.413 54.000 -0.359 0.000 0.882 234 D CB -0.183 40.273 40.800 -0.575 0.000 0.918 234 D HN 0.485 nan 8.370 nan 0.000 0.503 235 Y N 0.153 120.469 120.300 0.025 0.000 2.532 235 Y HA 0.409 4.958 4.550 -0.003 0.000 0.283 235 Y C 1.499 177.417 175.900 0.030 0.000 1.181 235 Y CA -0.103 58.007 58.100 0.017 0.000 1.256 235 Y CB 0.079 38.539 38.460 -0.001 0.000 1.112 235 Y HN -0.081 nan 8.280 nan 0.000 0.521 236 G N 0.614 109.475 108.800 0.101 0.000 2.814 236 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.677 236 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.677 236 G C -0.891 174.108 174.900 0.164 0.000 1.429 236 G CA -0.483 44.684 45.100 0.112 0.000 0.868 236 G HN 0.615 nan 8.290 nan 0.000 0.553 237 H N 0.116 119.202 119.070 0.025 0.000 2.800 237 H HA 0.639 5.193 4.556 -0.003 0.000 0.322 237 H C 0.232 175.568 175.328 0.013 0.000 0.979 237 H CA -0.289 55.765 56.048 0.010 0.000 1.277 237 H CB 0.781 30.530 29.762 -0.021 0.000 1.484 237 H HN 1.142 nan 8.280 nan 0.000 0.512 238 A N 4.366 127.327 122.820 0.235 0.000 2.301 238 A HA 0.289 4.607 4.320 -0.003 0.000 0.312 238 A C -1.209 176.430 177.584 0.092 0.000 1.182 238 A CA -0.529 51.562 52.037 0.089 0.000 0.826 238 A CB 0.564 19.618 19.000 0.090 0.000 1.134 238 A HN 0.877 nan 8.150 nan 0.000 0.501 239 H N 1.271 120.248 119.070 -0.154 0.000 2.589 239 H HA 0.592 5.146 4.556 -0.003 0.000 0.335 239 H C -1.312 173.968 175.328 -0.080 0.000 1.019 239 H CA -0.359 55.562 56.048 -0.211 0.000 1.213 239 H CB 1.401 30.833 29.762 -0.550 0.000 1.472 239 H HN 0.363 nan 8.280 nan 0.000 0.508 240 V N 6.234 125.909 119.914 -0.397 0.000 2.435 240 V HA 0.228 4.346 4.120 -0.003 0.000 0.290 240 V C -0.720 175.148 176.094 -0.378 0.000 1.030 240 V CA -0.914 61.237 62.300 -0.248 0.000 0.881 240 V CB 1.444 33.210 31.823 -0.095 0.000 0.983 240 V HN 0.565 nan 8.190 nan 0.000 0.445 241 L N 5.889 127.000 121.223 -0.187 0.000 2.257 241 L HA 0.424 4.762 4.340 -0.003 0.000 0.290 241 L C -0.229 176.637 176.870 -0.007 0.000 1.044 241 L CA -0.625 54.147 54.840 -0.113 0.000 0.810 241 L CB 0.881 42.941 42.059 0.001 0.000 1.193 241 L HN 0.372 nan 8.230 nan 0.000 0.425 242 L N 3.483 124.713 121.223 0.013 0.000 2.313 242 L HA 0.485 4.823 4.340 -0.003 0.000 0.282 242 L C 1.016 177.924 176.870 0.063 0.000 1.092 242 L CA 0.311 55.182 54.840 0.051 0.000 0.831 242 L CB 0.522 42.626 42.059 0.075 0.000 1.159 242 L HN 0.699 nan 8.230 nan 0.000 0.442 243 G N 2.233 111.071 108.800 0.063 0.000 2.531 243 G HA2 0.209 4.167 3.960 -0.003 0.000 0.281 243 G HA3 0.209 4.167 3.960 -0.003 0.000 0.281 243 G C 0.839 175.749 174.900 0.018 0.000 1.382 243 G CA -0.352 44.779 45.100 0.052 0.000 1.045 243 G HN 0.664 nan 8.290 nan 0.000 0.533 244 K N -0.807 119.569 120.400 -0.039 0.000 2.113 244 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 244 K C 0.355 176.821 176.600 -0.223 0.000 1.047 244 K CA 1.017 57.210 56.287 -0.158 0.000 0.928 244 K CB -0.172 32.169 32.500 -0.265 0.000 0.716 244 K HN 0.443 nan 8.250 nan 0.000 0.446 245 H N 1.060 120.153 119.070 0.039 0.000 2.652 245 H HA 0.065 4.619 4.556 -0.003 0.000 0.233 245 H C 1.148 176.496 175.328 0.034 0.000 1.762 245 H CA 0.305 56.374 56.048 0.034 0.000 1.285 245 H CB 0.606 30.390 29.762 0.038 0.000 1.668 245 H HN 0.325 nan 8.280 nan 0.000 0.550 246 S N 0.646 116.402 115.700 0.094 0.000 2.428 246 S HA -0.217 4.251 4.470 -0.003 0.000 0.240 246 S C 2.396 177.039 174.600 0.073 0.000 1.036 246 S CA 1.129 59.371 58.200 0.071 0.000 1.009 246 S CB -0.427 62.799 63.200 0.044 0.000 0.803 246 S HN 0.597 nan 8.310 nan 0.000 0.486 247 G N 1.944 110.794 108.800 0.084 0.000 2.446 247 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.217 247 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.217 247 G C 1.661 176.597 174.900 0.059 0.000 1.168 247 G CA 1.257 46.395 45.100 0.063 0.000 0.771 247 G HN 0.823 nan 8.290 nan 0.000 0.551 248 A N 1.054 123.919 122.820 0.074 0.000 1.842 248 A HA 0.043 4.361 4.320 -0.003 0.000 0.217 248 A C 2.817 180.433 177.584 0.053 0.000 1.206 248 A CA 2.641 54.717 52.037 0.064 0.000 0.630 248 A CB -1.478 17.571 19.000 0.082 0.000 0.839 248 A HN 0.770 nan 8.150 nan 0.000 0.447 249 G N -0.726 108.109 108.800 0.058 0.000 2.505 249 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.220 249 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.220 249 G C 1.419 176.339 174.900 0.033 0.000 1.145 249 G CA 1.404 46.530 45.100 0.042 0.000 0.761 249 G HN 0.346 nan 8.290 nan 0.000 0.571 250 L N -0.108 121.139 121.223 0.039 0.000 2.017 250 L HA 0.031 4.369 4.340 -0.003 0.000 0.208 250 L C 2.784 179.673 176.870 0.032 0.000 1.073 250 L CA 0.954 55.815 54.840 0.036 0.000 0.745 250 L CB -0.955 41.126 42.059 0.037 0.000 0.894 250 L HN 0.098 nan 8.230 nan 0.000 0.432 251 L N -1.002 120.240 121.223 0.032 0.000 2.079 251 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 251 L C 2.610 179.493 176.870 0.023 0.000 1.081 251 L CA 1.529 56.386 54.840 0.028 0.000 0.752 251 L CB -1.254 40.823 42.059 0.030 0.000 0.896 251 L HN 0.259 nan 8.230 nan 0.000 0.433 252 S N -0.542 115.170 115.700 0.021 0.000 2.356 252 S HA -0.170 4.298 4.470 -0.003 0.000 0.223 252 S C 2.120 176.730 174.600 0.016 0.000 1.032 252 S CA 1.108 59.316 58.200 0.012 0.000 1.005 252 S CB -0.366 62.842 63.200 0.013 0.000 0.867 252 S HN 0.559 nan 8.310 nan 0.000 0.449 253 A N 1.487 124.320 122.820 0.021 0.000 1.877 253 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 253 A C 2.041 179.646 177.584 0.035 0.000 1.186 253 A CA 1.339 53.393 52.037 0.028 0.000 0.620 253 A CB -0.804 18.213 19.000 0.029 0.000 0.822 253 A HN 0.373 nan 8.150 nan 0.000 0.443 254 L N 0.137 121.379 121.223 0.032 0.000 2.127 254 L HA -0.143 4.195 4.340 -0.003 0.000 0.211 254 L C 2.760 179.650 176.870 0.032 0.000 1.089 254 L CA 2.065 56.924 54.840 0.032 0.000 0.757 254 L CB -0.711 41.365 42.059 0.028 0.000 0.899 254 L HN 0.312 nan 8.230 nan 0.000 0.434 255 S N -0.867 114.846 115.700 0.022 0.000 2.371 255 S HA -0.093 4.375 4.470 -0.003 0.000 0.224 255 S C 2.180 176.805 174.600 0.040 0.000 1.029 255 S CA 0.964 59.168 58.200 0.007 0.000 0.978 255 S CB -0.332 62.853 63.200 -0.024 0.000 0.833 255 S HN 0.500 nan 8.310 nan 0.000 0.466 256 A N 1.183 124.033 122.820 0.051 0.000 1.933 256 A HA -0.017 4.301 4.320 -0.003 0.000 0.218 256 A C 2.088 179.734 177.584 0.102 0.000 1.175 256 A CA 1.165 53.255 52.037 0.088 0.000 0.628 256 A CB -0.614 18.425 19.000 0.065 0.000 0.814 256 A HN 0.413 nan 8.150 nan 0.000 0.444 257 L N -0.124 121.144 121.223 0.075 0.000 2.056 257 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 257 L C 2.434 179.345 176.870 0.069 0.000 1.078 257 L CA 2.401 57.279 54.840 0.063 0.000 0.749 257 L CB -0.494 41.593 42.059 0.048 0.000 0.901 257 L HN 0.269 nan 8.230 nan 0.000 0.433 258 S N -1.068 114.681 115.700 0.082 0.000 2.447 258 S HA -0.087 4.381 4.470 -0.003 0.000 0.233 258 S C 1.398 176.110 174.600 0.186 0.000 1.006 258 S CA 0.712 58.969 58.200 0.095 0.000 0.957 258 S CB -0.381 62.861 63.200 0.071 0.000 0.773 258 S HN 0.410 nan 8.310 nan 0.000 0.507 259 F N 1.219 121.149 119.950 -0.032 0.000 2.693 259 F HA 0.408 4.933 4.527 -0.004 0.000 0.303 259 F C 1.527 177.285 175.800 -0.069 0.000 1.097 259 F CA -0.321 57.649 58.000 -0.050 0.000 1.330 259 F CB -0.014 38.953 39.000 -0.054 0.000 1.067 259 F HN 0.245 nan 8.300 nan 0.000 0.565 260 G N -0.285 108.503 108.800 -0.021 0.000 2.192 260 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.193 260 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.193 260 G C 0.319 175.184 174.900 -0.058 0.000 0.999 260 G CA 0.054 45.071 45.100 -0.138 0.000 0.659 260 G HN 0.226 nan 8.290 nan 0.000 0.503 261 S N 0.550 116.265 115.700 0.024 0.000 2.549 261 S HA 0.454 4.922 4.470 -0.003 0.000 0.283 261 S C 1.804 176.458 174.600 0.091 0.000 1.320 261 S CA 0.460 58.706 58.200 0.078 0.000 1.058 261 S CB 1.378 64.630 63.200 0.088 0.000 0.882 261 S HN 1.077 nan 8.310 nan 0.000 0.498 262 G N 2.506 111.396 108.800 0.151 0.000 2.440 262 G HA2 0.018 3.976 3.960 -0.003 0.000 0.218 262 G HA3 0.018 3.976 3.960 -0.003 0.000 0.218 262 G C 0.197 175.138 174.900 0.069 0.000 1.154 262 G CA 0.689 45.875 45.100 0.142 0.000 0.767 262 G HN 0.570 nan 8.290 nan 0.000 0.552 263 V N -0.719 119.232 119.914 0.060 0.000 2.932 263 V HA 0.525 4.643 4.120 -0.003 0.000 0.307 263 V C -1.150 174.993 176.094 0.080 0.000 1.147 263 V CA -0.773 61.530 62.300 0.005 0.000 0.951 263 V CB 2.515 34.245 31.823 -0.155 0.000 1.031 263 V HN -0.058 nan 8.190 nan 0.000 0.426 264 V N 2.807 122.763 119.914 0.071 0.000 2.482 264 V HA 0.681 4.799 4.120 -0.003 0.000 0.295 264 V C -0.091 176.070 176.094 0.111 0.000 1.026 264 V CA -0.372 62.000 62.300 0.120 0.000 0.856 264 V CB 1.975 33.849 31.823 0.084 0.000 1.001 264 V HN 1.034 nan 8.190 nan 0.000 0.424 265 S N 4.079 119.890 115.700 0.185 0.000 2.607 265 S HA 0.943 5.411 4.470 -0.003 0.000 0.303 265 S C -0.394 174.250 174.600 0.072 0.000 1.086 265 S CA -0.623 57.678 58.200 0.169 0.000 0.995 265 S CB 2.229 65.595 63.200 0.277 0.000 1.084 265 S HN 1.198 nan 8.310 nan 0.000 0.507 266 V N -1.366 118.565 119.914 0.029 0.000 3.181 266 V HA 0.822 4.940 4.120 -0.003 0.000 0.314 266 V C -1.012 174.990 176.094 -0.153 0.000 1.173 266 V CA -0.859 61.391 62.300 -0.083 0.000 1.052 266 V CB 1.432 33.313 31.823 0.096 0.000 1.123 266 V HN 1.150 nan 8.190 nan 0.000 0.454 267 Q N 0.644 120.364 119.800 -0.134 0.000 2.380 267 Q HA 0.640 4.978 4.340 -0.003 0.000 0.245 267 Q C -1.027 175.036 176.000 0.105 0.000 0.893 267 Q CA -0.378 55.354 55.803 -0.119 0.000 0.922 267 Q CB 1.882 30.548 28.738 -0.120 0.000 1.432 267 Q HN 1.565 nan 8.270 nan 0.000 0.434 268 A N 3.912 126.934 122.820 0.337 0.000 2.454 268 A HA 0.375 4.693 4.320 -0.003 0.000 0.260 268 A C -0.363 177.323 177.584 0.170 0.000 1.106 268 A CA -0.062 52.133 52.037 0.265 0.000 0.780 268 A CB 0.292 19.480 19.000 0.314 0.000 1.044 268 A HN 0.750 nan 8.150 nan 0.000 0.498 269 L N 1.878 123.175 121.223 0.122 0.000 2.864 269 L HA 0.248 4.587 4.340 -0.003 0.000 0.177 269 L C 1.639 178.553 176.870 0.075 0.000 1.341 269 L CA 1.409 56.314 54.840 0.110 0.000 0.892 269 L CB -0.745 41.382 42.059 0.113 0.000 1.290 269 L HN 0.773 nan 8.230 nan 0.000 0.545 270 E N -0.717 119.513 120.200 0.049 0.000 2.370 270 E HA 0.168 4.516 4.350 -0.003 0.000 0.194 270 E C -0.425 176.178 176.600 0.005 0.000 1.057 270 E CA -0.165 56.245 56.400 0.018 0.000 1.011 270 E CB 0.043 29.741 29.700 -0.003 0.000 1.132 270 E HN 0.432 nan 8.360 nan 0.000 0.450 271 C N -0.318 118.999 119.300 0.028 0.000 2.994 271 C HA 0.444 4.902 4.460 -0.003 0.000 0.304 271 C C 0.430 175.433 174.990 0.022 0.000 1.273 271 C CA -1.114 57.913 59.018 0.015 0.000 1.537 271 C CB 1.866 29.617 27.740 0.019 0.000 2.001 271 C HN 0.325 nan 8.230 nan 0.000 0.471 272 E N 1.010 121.210 120.200 -0.000 0.000 2.354 272 E HA 0.247 4.595 4.350 -0.003 0.000 0.260 272 E C -0.707 175.862 176.600 -0.052 0.000 1.405 272 E CA -0.027 56.365 56.400 -0.014 0.000 1.728 272 E CB -0.219 29.471 29.700 -0.017 0.000 1.471 272 E HN 0.645 nan 8.360 nan 0.000 0.441 273 I N 1.796 122.329 120.570 -0.062 0.000 2.359 273 I HA 0.220 4.388 4.170 -0.003 0.000 0.294 273 I C 0.692 176.554 176.117 -0.426 0.000 0.987 273 I CA -0.027 61.171 61.300 -0.169 0.000 1.225 273 I CB 1.776 39.720 38.000 -0.095 0.000 1.366 273 I HN 0.304 nan 8.210 nan 0.000 0.466 274 T N 0.662 114.841 114.554 -0.625 0.000 2.550 274 T HA 0.218 4.566 4.350 -0.003 0.000 0.256 274 T C 0.864 174.967 174.700 -0.995 0.000 0.866 274 T CA 0.043 61.521 62.100 -1.037 0.000 1.163 274 T CB 0.747 69.391 68.868 -0.373 0.000 1.460 274 T HN 0.209 nan 8.240 nan 0.000 0.498 275 S N 0.514 115.899 115.700 -0.525 0.000 2.603 275 S HA -0.010 4.458 4.470 -0.003 0.000 0.229 275 S C 1.390 175.884 174.600 -0.177 0.000 0.972 275 S CA 1.023 59.092 58.200 -0.220 0.000 0.935 275 S CB -1.648 61.534 63.200 -0.031 0.000 0.769 275 S HN 0.712 nan 8.310 nan 0.000 0.536 276 N N 2.352 120.914 118.700 -0.230 0.000 1.997 276 N HA -0.166 4.572 4.740 -0.003 0.000 0.183 276 N C 1.211 176.654 175.510 -0.110 0.000 1.096 276 N CA 2.318 55.279 53.050 -0.148 0.000 0.929 276 N CB -0.896 37.494 38.487 -0.162 0.000 1.037 276 N HN 0.329 nan 8.380 nan 0.000 0.519 277 N N -0.251 118.386 118.700 -0.104 0.000 2.171 277 N HA 0.039 4.777 4.740 -0.003 0.000 0.209 277 N C -0.948 174.522 175.510 -0.067 0.000 1.036 277 N CA 0.741 53.752 53.050 -0.065 0.000 1.042 277 N CB -0.104 38.354 38.487 -0.048 0.000 1.280 277 N HN 0.625 nan 8.380 nan 0.000 0.548 278 K N -0.007 120.359 120.400 -0.057 0.000 7.415 278 K HA -0.127 4.191 4.320 -0.003 0.000 0.652 278 K C -2.816 173.779 176.600 -0.008 0.000 2.588 278 K CA -0.172 56.095 56.287 -0.033 0.000 1.948 278 K CB -0.621 31.841 32.500 -0.064 0.000 2.086 278 K HN 0.175 nan 8.250 nan 0.000 0.274 279 P HA -0.030 nan 4.420 nan 0.000 0.267 279 P C 0.884 178.195 177.300 0.018 0.000 1.200 279 P CA -0.542 62.566 63.100 0.014 0.000 0.772 279 P CB 0.396 32.108 31.700 0.020 0.000 0.855 280 L N 2.152 123.383 121.223 0.014 0.000 2.187 280 L HA -0.162 4.176 4.340 -0.003 0.000 0.213 280 L C 1.786 178.669 176.870 0.021 0.000 1.100 280 L CA 1.820 56.669 54.840 0.016 0.000 0.765 280 L CB -1.394 40.671 42.059 0.011 0.000 0.904 280 L HN 0.498 nan 8.230 nan 0.000 0.437 281 E N -1.351 118.862 120.200 0.023 0.000 2.435 281 E HA -0.004 4.344 4.350 -0.003 0.000 0.195 281 E C 0.026 176.646 176.600 0.033 0.000 1.029 281 E CA -0.156 56.259 56.400 0.025 0.000 0.865 281 E CB 0.225 29.938 29.700 0.023 0.000 0.833 281 E HN 0.142 nan 8.360 nan 0.000 0.510 282 L N 0.916 122.165 121.223 0.044 0.000 2.343 282 L HA 0.205 4.543 4.340 -0.003 0.000 0.275 282 L C -0.247 176.670 176.870 0.078 0.000 1.056 282 L CA -0.628 54.249 54.840 0.061 0.000 0.804 282 L CB 1.612 43.713 42.059 0.070 0.000 1.203 282 L HN -0.225 nan 8.230 nan 0.000 0.440 283 V N 2.647 122.612 119.914 0.084 0.000 2.472 283 V HA 0.361 4.479 4.120 -0.003 0.000 0.290 283 V C -0.387 175.802 176.094 0.158 0.000 1.037 283 V CA -0.683 61.673 62.300 0.092 0.000 0.908 283 V CB 1.267 33.109 31.823 0.032 0.000 0.985 283 V HN 0.480 nan 8.190 nan 0.000 0.454 284 F N 4.132 124.097 119.950 0.024 0.000 2.422 284 F HA 0.684 5.209 4.527 -0.003 0.000 0.333 284 F C -0.010 175.818 175.800 0.046 0.000 1.095 284 F CA -0.692 57.329 58.000 0.034 0.000 1.038 284 F CB 1.106 40.120 39.000 0.023 0.000 1.156 284 F HN 0.489 nan 8.300 nan 0.000 0.483 285 C N 5.241 123.956 119.300 -0.976 0.000 2.561 285 C HA 0.354 4.812 4.460 -0.003 0.000 0.319 285 C C 1.129 175.560 174.990 -0.931 0.000 1.198 285 C CA -0.593 58.025 59.018 -0.667 0.000 1.665 285 C CB 1.725 29.303 27.740 -0.271 0.000 2.258 285 C HN 0.864 nan 8.230 nan 0.000 0.493 286 E N 1.045 121.001 120.200 -0.408 0.000 2.400 286 E HA 0.123 4.471 4.350 -0.003 0.000 0.195 286 E C 0.059 176.613 176.600 -0.078 0.000 1.012 286 E CA 0.728 57.018 56.400 -0.184 0.000 0.875 286 E CB 0.307 29.998 29.700 -0.014 0.000 0.859 286 E HN 0.663 nan 8.360 nan 0.000 0.498 287 N N -0.800 117.849 118.700 -0.085 0.000 2.610 287 N HA 0.111 4.849 4.740 -0.003 0.000 0.264 287 N C -1.154 174.336 175.510 -0.032 0.000 1.348 287 N CA -0.608 52.452 53.050 0.017 0.000 0.819 287 N CB 0.674 39.189 38.487 0.046 0.000 1.521 287 N HN -0.134 nan 8.380 nan 0.000 0.497 288 F N 3.220 123.084 119.950 -0.143 0.000 2.538 288 F HA 0.214 4.740 4.527 -0.003 0.000 0.371 288 F C -1.522 174.066 175.800 -0.354 0.000 1.087 288 F CA -0.702 57.054 58.000 -0.407 0.000 1.250 288 F CB 0.537 39.269 39.000 -0.446 0.000 1.110 288 F HN 0.206 nan 8.300 nan 0.000 0.570 289 P HA 0.100 nan 4.420 nan 0.000 0.286 289 P C -0.388 176.813 177.300 -0.166 0.000 1.269 289 P CA -0.322 62.569 63.100 -0.350 0.000 0.787 289 P CB 0.968 32.422 31.700 -0.410 0.000 0.920 290 N N 1.634 120.328 118.700 -0.010 0.000 2.520 290 N HA -0.006 4.732 4.740 -0.003 0.000 0.185 290 N C 0.034 175.558 175.510 0.024 0.000 1.068 290 N CA 0.785 53.871 53.050 0.059 0.000 0.911 290 N CB 0.115 38.636 38.487 0.057 0.000 0.961 290 N HN 0.358 nan 8.380 nan 0.000 0.446 291 L N 2.400 123.609 121.223 -0.023 0.000 2.408 291 L HA 0.352 4.690 4.340 -0.003 0.000 0.257 291 L C -0.720 176.130 176.870 -0.033 0.000 1.053 291 L CA -0.425 54.413 54.840 -0.002 0.000 0.922 291 L CB 0.459 42.533 42.059 0.025 0.000 1.261 291 L HN -0.125 nan 8.230 nan 0.000 0.458 292 L N -0.318 120.837 121.223 -0.114 0.000 2.277 292 L HA 0.715 5.053 4.340 -0.003 0.000 0.254 292 L C 0.856 177.679 176.870 -0.079 0.000 1.044 292 L CA -0.574 54.108 54.840 -0.262 0.000 0.842 292 L CB 0.856 42.584 42.059 -0.553 0.000 1.422 292 L HN 0.037 nan 8.230 nan 0.000 0.422 293 S N -0.810 114.851 115.700 -0.064 0.000 2.497 293 S HA 0.787 5.256 4.470 -0.003 0.000 0.218 293 S C 0.418 175.029 174.600 0.018 0.000 1.023 293 S CA 0.519 58.726 58.200 0.011 0.000 0.913 293 S CB 0.385 63.610 63.200 0.041 0.000 0.800 293 S HN 1.074 nan 8.310 nan 0.000 0.505 294 A N 1.151 123.972 122.820 0.002 0.000 2.569 294 A HA 0.615 4.933 4.320 -0.003 0.000 0.292 294 A C -1.760 175.878 177.584 0.090 0.000 1.032 294 A CA -0.958 51.095 52.037 0.027 0.000 0.669 294 A CB 0.351 19.342 19.000 -0.014 0.000 1.290 294 A HN 0.419 nan 8.150 nan 0.000 0.422 295 F N -0.847 119.118 119.950 0.025 0.000 2.629 295 F HA 0.969 5.494 4.527 -0.003 0.000 0.316 295 F C -0.217 175.618 175.800 0.059 0.000 1.081 295 F CA -0.749 57.268 58.000 0.028 0.000 0.954 295 F CB 1.523 40.589 39.000 0.110 0.000 1.337 295 F HN 1.320 nan 8.300 nan 0.000 0.474 296 A N 2.408 125.391 122.820 0.272 0.000 2.386 296 A HA 0.887 5.205 4.320 -0.003 0.000 0.311 296 A C -2.133 175.622 177.584 0.285 0.000 1.068 296 A CA -0.778 51.349 52.037 0.150 0.000 0.743 296 A CB 1.624 20.658 19.000 0.057 0.000 1.258 296 A HN 1.229 nan 8.150 nan 0.000 0.429 297 L N 1.154 122.516 121.223 0.232 0.000 2.513 297 L HA 0.838 5.176 4.340 -0.003 0.000 0.261 297 L C -0.077 176.845 176.870 0.086 0.000 0.945 297 L CA 1.295 56.270 54.840 0.224 0.000 0.848 297 L CB 1.876 44.187 42.059 0.420 0.000 1.334 297 L HN 2.139 nan 8.230 nan 0.000 0.407 301 L N 0.523 121.834 121.223 0.147 0.000 2.325 301 L HA 0.779 5.117 4.340 -0.003 0.000 0.279 301 L C 1.085 178.040 176.870 0.141 0.000 1.054 301 L CA -0.360 54.547 54.840 0.111 0.000 0.804 301 L CB 1.915 44.024 42.059 0.082 0.000 1.200 301 L HN 0.145 nan 8.230 nan 0.000 0.436 302 E N 2.033 122.292 120.200 0.099 0.000 2.290 302 E HA 0.229 4.577 4.350 -0.003 0.000 0.197 302 E C -0.477 176.202 176.600 0.131 0.000 0.948 302 E CA 0.257 56.732 56.400 0.125 0.000 0.895 302 E CB 0.431 30.161 29.700 0.051 0.000 0.865 302 E HN 0.785 nan 8.360 nan 0.000 0.486 303 N N -0.369 118.312 118.700 -0.032 0.000 2.369 303 N HA 0.300 5.039 4.740 -0.003 0.000 0.287 303 N C -1.389 173.932 175.510 -0.313 0.000 1.067 303 N CA -0.561 52.307 53.050 -0.303 0.000 0.888 303 N CB 1.987 40.347 38.487 -0.212 0.000 1.616 303 N HN -0.075 nan 8.380 nan 0.000 0.482 304 I N 2.763 123.025 120.570 -0.514 0.000 2.752 304 I HA 0.048 4.216 4.170 -0.003 0.000 0.289 304 I C -1.796 174.144 176.117 -0.295 0.000 1.197 304 I CA -0.931 60.124 61.300 -0.407 0.000 1.432 304 I CB 0.140 37.832 38.000 -0.513 0.000 1.359 304 I HN 0.286 nan 8.210 nan 0.000 0.571 305 P HA 0.057 nan 4.420 nan 0.000 0.272 305 P C 0.506 177.644 177.300 -0.270 0.000 1.240 305 P CA -0.473 62.517 63.100 -0.184 0.000 0.791 305 P CB 0.691 32.343 31.700 -0.081 0.000 0.978 306 K N 1.045 121.304 120.400 -0.234 0.000 1.977 306 K HA -0.200 4.118 4.320 -0.003 0.000 0.218 306 K C 0.626 177.018 176.600 -0.346 0.000 1.051 306 K CA 1.928 58.079 56.287 -0.227 0.000 0.953 306 K CB -0.558 31.843 32.500 -0.166 0.000 0.727 306 K HN 0.389 nan 8.250 nan 0.000 0.445 307 D N 0.730 120.807 120.400 -0.538 0.000 2.389 307 D HA -0.103 4.536 4.640 -0.003 0.000 0.250 307 D C 1.151 176.709 176.300 -1.236 0.000 1.136 307 D CA 0.143 53.666 54.000 -0.794 0.000 0.945 307 D CB -0.354 39.985 40.800 -0.767 0.000 0.890 307 D HN 0.179 nan 8.370 nan 0.000 0.525 308 F N 3.017 122.318 119.950 -1.081 0.000 2.024 308 F HA -0.335 4.190 4.527 -0.003 0.000 0.296 308 F C 1.752 177.267 175.800 -0.474 0.000 1.137 308 F CA 1.682 59.221 58.000 -0.768 0.000 1.200 308 F CB -0.653 38.145 39.000 -0.338 0.000 0.954 308 F HN 0.076 nan 8.300 nan 0.000 0.497 309 N N 0.586 119.036 118.700 -0.416 0.000 2.334 309 N HA -0.214 4.525 4.740 -0.003 0.000 0.187 309 N C 1.807 177.131 175.510 -0.310 0.000 1.016 309 N CA 1.256 54.068 53.050 -0.396 0.000 0.879 309 N CB -0.396 37.956 38.487 -0.224 0.000 0.965 309 N HN 0.493 nan 8.380 nan 0.000 0.438 310 R N 0.580 120.855 120.500 -0.376 0.000 2.057 310 R HA -0.060 4.278 4.340 -0.003 0.000 0.229 310 R C 2.048 178.265 176.300 -0.137 0.000 1.136 310 R CA 0.903 56.852 56.100 -0.251 0.000 0.952 310 R CB -0.457 29.660 30.300 -0.306 0.000 0.848 310 R HN 0.348 nan 8.270 nan 0.000 0.430 311 W N 1.317 122.337 121.300 -0.466 0.000 2.331 311 W HA -0.118 4.540 4.660 -0.003 0.000 0.291 311 W C 1.852 178.307 176.519 -0.107 0.000 1.214 311 W CA 0.407 57.390 57.345 -0.603 0.000 1.228 311 W CB -0.905 27.828 29.460 -1.212 0.000 1.135 311 W HN 0.041 nan 8.180 nan 0.000 0.537 312 L N 0.634 121.895 121.223 0.064 0.000 2.549 312 L HA -0.130 4.208 4.340 -0.003 0.000 0.229 312 L C 2.047 178.961 176.870 0.073 0.000 1.158 312 L CA 1.480 56.365 54.840 0.075 0.000 0.842 312 L CB -0.781 41.171 42.059 -0.178 0.000 0.952 312 L HN -0.082 nan 8.230 nan 0.000 0.452 313 E N -1.490 118.748 120.200 0.064 0.000 2.431 313 E HA 0.100 4.448 4.350 -0.003 0.000 0.200 313 E C 1.934 178.597 176.600 0.104 0.000 0.995 313 E CA 0.114 56.548 56.400 0.057 0.000 0.915 313 E CB 0.207 29.918 29.700 0.018 0.000 0.930 313 E HN 0.271 nan 8.360 nan 0.000 0.496 314 L N 0.410 121.735 121.223 0.169 0.000 2.179 314 L HA 0.199 4.537 4.340 -0.003 0.000 0.208 314 L C 1.008 178.006 176.870 0.214 0.000 1.096 314 L CA 0.630 55.594 54.840 0.207 0.000 0.779 314 L CB -0.807 41.440 42.059 0.314 0.000 0.922 314 L HN -0.059 nan 8.230 nan 0.000 0.443 315 A N -2.069 120.913 122.820 0.270 0.000 2.522 315 A HA 0.593 4.911 4.320 -0.003 0.000 0.291 315 A C -2.709 174.970 177.584 0.158 0.000 1.039 315 A CA -0.753 51.404 52.037 0.200 0.000 0.643 315 A CB 0.028 19.145 19.000 0.195 0.000 1.310 315 A HN -0.118 nan 8.150 nan 0.000 0.436 316 P HA 0.491 nan 4.420 nan 0.000 0.271 316 P C -0.258 176.920 177.300 -0.203 0.000 1.233 316 P CA 0.041 63.121 63.100 -0.034 0.000 0.789 316 P CB 0.304 31.996 31.700 -0.013 0.000 0.951 317 C N -1.529 117.595 119.300 -0.292 0.000 3.321 317 C HA 0.753 5.211 4.460 -0.003 0.000 0.329 317 C C -0.825 173.999 174.990 -0.278 0.000 1.394 317 C CA -0.903 57.779 59.018 -0.559 0.000 1.291 317 C CB 1.093 28.079 27.740 -1.257 0.000 1.606 317 C HN 0.461 nan 8.230 nan 0.000 0.463 318 V N 2.794 122.560 119.914 -0.246 0.000 2.443 318 V HA 0.608 4.726 4.120 -0.003 0.000 0.293 318 V C -1.219 174.847 176.094 -0.046 0.000 1.021 318 V CA -0.347 61.899 62.300 -0.089 0.000 0.848 318 V CB 1.247 33.036 31.823 -0.057 0.000 0.998 318 V HN 0.835 nan 8.190 nan 0.000 0.424 319 L N 5.717 126.946 121.223 0.008 0.000 2.275 319 L HA 0.664 5.002 4.340 -0.003 0.000 0.288 319 L C -0.045 176.799 176.870 -0.043 0.000 1.046 319 L CA 0.232 55.064 54.840 -0.014 0.000 0.805 319 L CB 1.252 43.303 42.059 -0.014 0.000 1.193 319 L HN 0.732 nan 8.230 nan 0.000 0.426 320 D N 1.170 121.508 120.400 -0.104 0.000 2.553 320 D HA 0.688 5.326 4.640 -0.003 0.000 0.249 320 D C 0.841 177.089 176.300 -0.087 0.000 1.062 320 D CA 0.293 54.289 54.000 -0.007 0.000 1.085 320 D CB 1.995 42.818 40.800 0.039 0.000 1.350 320 D HN 0.570 nan 8.370 nan 0.000 0.575 321 A N 0.487 123.398 122.820 0.153 0.000 2.268 321 A HA -0.338 3.980 4.320 -0.003 0.000 0.292 321 A C 2.064 179.702 177.584 0.091 0.000 4.069 321 A CA 3.598 55.758 52.037 0.205 0.000 1.021 321 A CB -2.121 16.993 19.000 0.189 0.000 0.480 321 A HN 0.833 nan 8.150 nan 0.000 0.425 322 G N -1.315 107.535 108.800 0.083 0.000 2.479 322 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.220 322 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.220 322 G C 1.525 176.436 174.900 0.020 0.000 1.115 322 G CA 2.608 47.783 45.100 0.124 0.000 0.757 322 G HN 1.723 nan 8.290 nan 0.000 0.560 323 V N -2.602 117.176 119.914 -0.227 0.000 2.667 323 V HA 0.063 4.181 4.120 -0.003 0.000 0.252 323 V C 2.267 178.166 176.094 -0.326 0.000 1.065 323 V CA 0.923 63.059 62.300 -0.272 0.000 1.083 323 V CB -0.904 30.645 31.823 -0.457 0.000 0.692 323 V HN 0.160 nan 8.190 nan 0.000 0.468 324 F N -0.096 119.746 119.950 -0.180 0.000 2.722 324 F HA 0.133 4.658 4.527 -0.003 0.000 0.298 324 F C 1.330 176.875 175.800 -0.425 0.000 1.175 324 F CA 0.439 58.255 58.000 -0.307 0.000 1.462 324 F CB -0.985 37.776 39.000 -0.398 0.000 1.111 324 F HN 0.244 nan 8.300 nan 0.000 0.592 325 Y N -1.337 118.907 120.300 -0.093 0.000 2.751 325 Y HA 0.292 4.840 4.550 -0.003 0.000 0.289 325 Y C -0.415 175.157 175.900 -0.547 0.000 1.110 325 Y CA -0.902 57.029 58.100 -0.281 0.000 1.251 325 Y CB -0.811 37.444 38.460 -0.341 0.000 1.178 325 Y HN 0.060 nan 8.280 nan 0.000 0.540 326 H N -1.523 117.612 119.070 0.108 0.000 3.017 326 H HA 0.257 4.811 4.556 -0.003 0.000 0.340 326 H C 0.671 176.022 175.328 0.038 0.000 1.014 326 H CA -0.885 55.193 56.048 0.050 0.000 1.341 326 H CB 1.525 31.278 29.762 -0.015 0.000 1.739 326 H HN -0.193 nan 8.280 nan 0.000 0.506 327 K N 1.949 122.448 120.400 0.165 0.000 2.163 327 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 327 K C 0.883 177.550 176.600 0.113 0.000 1.048 327 K CA 1.626 57.983 56.287 0.115 0.000 0.928 327 K CB 0.031 32.585 32.500 0.090 0.000 0.716 327 K HN 0.667 nan 8.250 nan 0.000 0.459 328 E N 0.569 120.835 120.200 0.110 0.000 2.338 328 E HA -0.124 4.224 4.350 -0.003 0.000 0.197 328 E C 1.540 178.271 176.600 0.218 0.000 1.007 328 E CA 0.250 56.729 56.400 0.132 0.000 0.849 328 E CB -0.289 29.453 29.700 0.070 0.000 0.774 328 E HN 0.191 nan 8.360 nan 0.000 0.506 329 I N 0.236 120.898 120.570 0.154 0.000 3.241 329 I HA -0.106 4.062 4.170 -0.003 0.000 0.280 329 I C 0.988 177.219 176.117 0.191 0.000 1.320 329 I CA 0.573 61.984 61.300 0.184 0.000 1.413 329 I CB 0.065 38.123 38.000 0.096 0.000 1.060 329 I HN 0.059 nan 8.210 nan 0.000 0.500 330 L N -0.029 121.286 121.223 0.153 0.000 2.162 330 L HA -0.048 4.290 4.340 -0.003 0.000 0.205 330 L C 2.408 179.313 176.870 0.058 0.000 1.086 330 L CA 1.376 56.266 54.840 0.083 0.000 0.778 330 L CB -0.748 41.355 42.059 0.074 0.000 0.928 330 L HN 0.412 nan 8.230 nan 0.000 0.446 331 Q N -0.990 118.867 119.800 0.095 0.000 2.364 331 Q HA -0.050 4.288 4.340 -0.003 0.000 0.207 331 Q C 1.804 177.797 176.000 -0.013 0.000 0.970 331 Q CA 1.214 57.036 55.803 0.030 0.000 0.888 331 Q CB -0.368 28.377 28.738 0.012 0.000 0.951 331 Q HN 0.457 nan 8.270 nan 0.000 0.469 332 A N 1.021 123.867 122.820 0.044 0.000 2.178 332 A HA 0.123 4.441 4.320 -0.003 0.000 0.211 332 A C 1.915 179.513 177.584 0.023 0.000 1.157 332 A CA -0.050 52.005 52.037 0.030 0.000 0.780 332 A CB -0.218 18.880 19.000 0.162 0.000 0.828 332 A HN 0.280 nan 8.150 nan 0.000 0.476 333 L N -0.430 120.769 121.223 -0.040 0.000 2.450 333 L HA -0.062 4.276 4.340 -0.003 0.000 0.224 333 L C 1.288 178.130 176.870 -0.047 0.000 1.149 333 L CA 0.733 55.467 54.840 -0.178 0.000 0.816 333 L CB -0.027 41.664 42.059 -0.613 0.000 0.932 333 L HN 0.282 nan 8.230 nan 0.000 0.449 334 E N -0.583 119.627 120.200 0.016 0.000 2.558 334 E HA 0.169 4.517 4.350 -0.003 0.000 0.205 334 E C -0.045 176.586 176.600 0.052 0.000 1.006 334 E CA 0.092 56.531 56.400 0.065 0.000 0.961 334 E CB 0.626 30.362 29.700 0.061 0.000 1.044 334 E HN 0.173 nan 8.360 nan 0.000 0.465 335 K N 0.274 120.701 120.400 0.045 0.000 2.313 335 K HA 0.322 4.640 4.320 -0.003 0.000 0.235 335 K C 0.002 176.639 176.600 0.061 0.000 1.035 335 K CA -0.733 55.579 56.287 0.041 0.000 0.868 335 K CB 1.027 33.534 32.500 0.012 0.000 1.232 335 K HN -0.103 nan 8.250 nan 0.000 0.459 336 E N 0.983 121.213 120.200 0.051 0.000 1.791 336 E HA 0.277 4.626 4.350 -0.003 0.000 0.263 336 E C -1.087 175.533 176.600 0.033 0.000 1.213 336 E CA -0.217 56.216 56.400 0.055 0.000 0.991 336 E CB 0.152 29.878 29.700 0.042 0.000 1.068 336 E HN 0.479 nan 8.360 nan 0.000 0.417 337 A N 2.779 125.636 122.820 0.061 0.000 2.498 337 A HA 0.553 4.871 4.320 -0.003 0.000 0.298 337 A C -1.017 176.617 177.584 0.083 0.000 1.075 337 A CA -0.652 51.413 52.037 0.047 0.000 0.714 337 A CB 1.817 20.856 19.000 0.065 0.000 1.299 337 A HN 0.282 nan 8.150 nan 0.000 0.407 338 V N 2.637 122.584 119.914 0.054 0.000 2.357 338 V HA 0.345 4.463 4.120 -0.003 0.000 0.284 338 V C -0.887 175.270 176.094 0.105 0.000 1.018 338 V CA -0.441 61.901 62.300 0.070 0.000 0.841 338 V CB 0.972 32.809 31.823 0.025 0.000 0.991 338 V HN 0.685 nan 8.190 nan 0.000 0.437 339 L N 4.558 125.870 121.223 0.149 0.000 2.276 339 L HA 0.474 4.812 4.340 -0.003 0.000 0.286 339 L C 0.889 177.841 176.870 0.137 0.000 1.061 339 L CA 0.558 55.549 54.840 0.252 0.000 0.807 339 L CB 1.335 43.542 42.059 0.247 0.000 1.177 339 L HN 0.587 nan 8.230 nan 0.000 0.429 340 T N 4.489 119.198 114.554 0.258 0.000 3.350 340 T HA 0.271 4.619 4.350 -0.003 0.000 0.246 340 T C -2.462 172.250 174.700 0.021 0.000 1.284 340 T CA -0.851 61.285 62.100 0.061 0.000 1.329 340 T CB 0.294 69.184 68.868 0.037 0.000 1.033 340 T HN 0.364 nan 8.240 nan 0.000 0.632 341 P HA 0.303 nan 4.420 nan 0.000 0.281 341 P C -0.390 176.712 177.300 -0.331 0.000 1.249 341 P CA -0.468 62.285 63.100 -0.578 0.000 0.810 341 P CB 1.246 32.219 31.700 -1.212 0.000 1.008 342 H N 1.873 120.851 119.070 -0.153 0.000 2.499 342 H HA 0.195 4.749 4.556 -0.003 0.000 0.352 342 H C -1.457 173.841 175.328 -0.050 0.000 1.237 342 H CA -1.589 54.419 56.048 -0.067 0.000 1.343 342 H CB 0.557 30.324 29.762 0.009 0.000 1.578 342 H HN 0.236 nan 8.280 nan 0.000 0.577 343 P HA -0.152 nan 4.420 nan 0.000 0.215 343 P C 1.238 178.616 177.300 0.131 0.000 1.157 343 P CA 1.899 65.076 63.100 0.128 0.000 0.874 343 P CB 0.385 32.145 31.700 0.100 0.000 0.790 344 K N -0.172 120.304 120.400 0.126 0.000 1.978 344 K HA -0.199 4.119 4.320 -0.003 0.000 0.214 344 K C 2.099 178.778 176.600 0.132 0.000 1.049 344 K CA 1.731 58.104 56.287 0.144 0.000 0.939 344 K CB -0.595 32.013 32.500 0.179 0.000 0.721 344 K HN 0.160 nan 8.250 nan 0.000 0.441 345 E N -0.187 120.067 120.200 0.090 0.000 2.187 345 E HA -0.234 4.114 4.350 -0.003 0.000 0.199 345 E C 1.746 178.202 176.600 -0.241 0.000 1.004 345 E CA 1.419 57.709 56.400 -0.183 0.000 0.813 345 E CB -0.147 29.509 29.700 -0.074 0.000 0.736 345 E HN 0.219 nan 8.360 nan 0.000 0.468 346 F N 0.304 120.054 119.950 -0.333 0.000 2.270 346 F HA -0.051 4.474 4.527 -0.003 0.000 0.295 346 F C 1.821 177.513 175.800 -0.180 0.000 1.087 346 F CA 0.433 58.213 58.000 -0.367 0.000 1.365 346 F CB -0.104 38.689 39.000 -0.345 0.000 1.056 346 F HN -0.017 nan 8.300 nan 0.000 0.506 347 L N -0.090 121.057 121.223 -0.127 0.000 2.013 347 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 347 L C 2.794 179.578 176.870 -0.143 0.000 1.073 347 L CA 2.200 56.954 54.840 -0.144 0.000 0.753 347 L CB -1.719 40.337 42.059 -0.006 0.000 0.890 347 L HN 0.319 nan 8.230 nan 0.000 0.432 348 S N -0.966 114.704 115.700 -0.049 0.000 2.382 348 S HA -0.186 4.283 4.470 -0.003 0.000 0.228 348 S C 2.020 176.589 174.600 -0.052 0.000 1.027 348 S CA 1.333 59.541 58.200 0.013 0.000 0.991 348 S CB -0.258 63.009 63.200 0.112 0.000 0.823 348 S HN 0.307 nan 8.310 nan 0.000 0.469 349 L N 1.744 122.879 121.223 -0.147 0.000 1.970 349 L HA 0.161 4.499 4.340 -0.003 0.000 0.212 349 L C 0.269 177.070 176.870 -0.115 0.000 1.071 349 L CA 1.663 56.446 54.840 -0.095 0.000 0.751 349 L CB -1.095 40.875 42.059 -0.149 0.000 0.889 349 L HN 0.375 nan 8.230 nan 0.000 0.432 350 L N 1.111 122.123 121.223 -0.351 0.000 2.536 350 L HA 0.176 4.514 4.340 -0.003 0.000 0.282 350 L C 0.859 177.668 176.870 -0.103 0.000 1.147 350 L CA 1.130 55.850 54.840 -0.200 0.000 0.936 350 L CB -0.699 41.150 42.059 -0.349 0.000 1.279 350 L HN 0.572 nan 8.230 nan 0.000 0.461 351 N N 1.419 120.110 118.700 -0.014 0.000 2.478 351 N HA -0.118 4.620 4.740 -0.003 0.000 0.291 351 N C 0.916 176.448 175.510 0.035 0.000 1.278 351 N CA -0.068 52.985 53.050 0.005 0.000 2.393 351 N CB -0.667 37.819 38.487 -0.002 0.000 1.989 351 N HN 0.368 nan 8.380 nan 0.000 1.177 352 L N 1.970 123.223 121.223 0.050 0.000 2.465 352 L HA 0.120 4.458 4.340 -0.003 0.000 0.224 352 L C 1.332 178.251 176.870 0.081 0.000 1.145 352 L CA 0.837 55.718 54.840 0.069 0.000 0.834 352 L CB -0.008 42.102 42.059 0.085 0.000 0.944 352 L HN 0.234 nan 8.230 nan 0.000 0.451 353 V N -1.632 118.337 119.914 0.092 0.000 3.621 353 V HA 0.357 4.475 4.120 -0.003 0.000 0.285 353 V C 1.324 177.471 176.094 0.088 0.000 1.346 353 V CA 0.544 62.918 62.300 0.123 0.000 1.104 353 V CB 0.054 32.000 31.823 0.205 0.000 0.913 353 V HN 0.525 nan 8.190 nan 0.000 0.432 354 G N 1.353 110.188 108.800 0.058 0.000 2.167 354 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.194 354 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.194 354 G C -0.541 174.376 174.900 0.028 0.000 1.027 354 G CA -0.115 45.009 45.100 0.039 0.000 0.717 354 G HN 0.393 nan 8.290 nan 0.000 0.501 355 I N 0.635 121.218 120.570 0.021 0.000 2.503 355 I HA 0.356 4.524 4.170 -0.003 0.000 0.282 355 I C -0.595 175.514 176.117 -0.015 0.000 1.059 355 I CA -1.049 60.255 61.300 0.006 0.000 1.081 355 I CB 1.763 39.769 38.000 0.011 0.000 1.210 355 I HN 0.105 nan 8.210 nan 0.000 0.450 356 N N 6.950 125.646 118.700 -0.007 0.000 2.444 356 N HA 0.751 5.489 4.740 -0.003 0.000 0.262 356 N C -0.953 174.552 175.510 -0.009 0.000 0.974 356 N CA -0.300 52.744 53.050 -0.010 0.000 0.933 356 N CB 1.377 39.864 38.487 -0.001 0.000 1.137 356 N HN 0.421 nan 8.380 nan 0.000 0.498 357 I N 0.018 120.578 120.570 -0.016 0.000 3.042 357 I HA 0.466 4.634 4.170 -0.003 0.000 0.310 357 I C 0.089 176.204 176.117 -0.003 0.000 1.117 357 I CA -0.917 60.379 61.300 -0.006 0.000 1.003 357 I CB 2.087 40.082 38.000 -0.008 0.000 1.228 357 I HN 0.460 nan 8.210 nan 0.000 0.443 361 E N 1.358 121.584 120.200 0.042 0.000 2.478 361 E HA 0.092 4.440 4.350 -0.003 0.000 0.194 361 E C 1.386 178.024 176.600 0.062 0.000 1.045 361 E CA 0.638 57.075 56.400 0.062 0.000 0.868 361 E CB 0.073 29.823 29.700 0.083 0.000 0.885 361 E HN 0.761 nan 8.360 nan 0.000 0.505 362 L N 0.170 121.422 121.223 0.049 0.000 2.156 362 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 362 L C 2.169 179.059 176.870 0.034 0.000 1.095 362 L CA 0.337 55.202 54.840 0.042 0.000 0.770 362 L CB -0.229 41.853 42.059 0.037 0.000 0.914 362 L HN 0.141 nan 8.230 nan 0.000 0.439 363 L N -0.720 120.522 121.223 0.032 0.000 2.552 363 L HA -0.076 4.262 4.340 -0.003 0.000 0.227 363 L C 0.539 177.425 176.870 0.027 0.000 1.146 363 L CA 1.569 56.425 54.840 0.027 0.000 0.858 363 L CB -0.330 41.743 42.059 0.023 0.000 0.969 363 L HN 0.139 nan 8.230 nan 0.000 0.451 364 D N -3.072 117.348 120.400 0.034 0.000 2.602 364 D HA 0.045 4.683 4.640 -0.003 0.000 0.265 364 D C 1.519 177.845 176.300 0.043 0.000 1.454 364 D CA -0.014 54.007 54.000 0.035 0.000 0.795 364 D CB 0.119 40.943 40.800 0.040 0.000 1.140 364 D HN -0.124 nan 8.370 nan 0.000 0.486 365 N N 1.580 120.303 118.700 0.038 0.000 2.106 365 N HA -0.290 4.448 4.740 -0.003 0.000 0.200 365 N C 1.633 177.151 175.510 0.014 0.000 1.014 365 N CA 2.041 55.109 53.050 0.031 0.000 0.891 365 N CB 0.167 38.661 38.487 0.011 0.000 1.069 365 N HN 0.458 nan 8.380 nan 0.000 0.490 366 K N -0.543 119.858 120.400 0.001 0.000 2.044 366 K HA 0.018 4.337 4.320 -0.003 0.000 0.204 366 K C 1.435 178.037 176.600 0.004 0.000 1.045 366 K CA 0.279 56.558 56.287 -0.013 0.000 0.951 366 K CB -0.224 32.260 32.500 -0.027 0.000 0.738 366 K HN -0.010 nan 8.250 nan 0.000 0.443 371 R N 0.559 121.113 120.500 0.090 0.000 2.073 371 R HA -0.165 4.173 4.340 -0.003 0.000 0.234 371 R C 1.299 177.657 176.300 0.098 0.000 1.134 371 R CA 2.186 58.327 56.100 0.068 0.000 0.952 371 R CB -0.331 29.977 30.300 0.013 0.000 0.850 371 R HN 0.446 nan 8.270 nan 0.000 0.433 372 D N 0.035 120.499 120.400 0.106 0.000 2.123 372 D HA -0.199 4.439 4.640 -0.003 0.000 0.196 372 D C 1.593 177.961 176.300 0.112 0.000 0.992 372 D CA 1.201 55.251 54.000 0.083 0.000 0.833 372 D CB -0.380 40.467 40.800 0.079 0.000 0.954 372 D HN 0.219 nan 8.370 nan 0.000 0.455 373 F N 1.773 121.784 119.950 0.101 0.000 2.091 373 F HA -0.289 4.236 4.527 -0.003 0.000 0.299 373 F C 2.527 178.419 175.800 0.154 0.000 1.103 373 F CA 2.220 60.325 58.000 0.177 0.000 1.228 373 F CB -0.256 38.942 39.000 0.329 0.000 0.984 373 F HN -0.014 nan 8.300 nan 0.000 0.477 374 S N -0.513 115.389 115.700 0.336 0.000 2.383 374 S HA -0.239 4.229 4.470 -0.003 0.000 0.227 374 S C 1.838 176.436 174.600 -0.004 0.000 1.026 374 S CA 1.217 59.538 58.200 0.202 0.000 0.981 374 S CB -0.804 62.509 63.200 0.189 0.000 0.818 374 S HN 0.640 nan 8.310 nan 0.000 0.472 375 Q N 0.558 120.335 119.800 -0.038 0.000 2.291 375 Q HA 0.026 4.364 4.340 -0.003 0.000 0.205 375 Q C 2.010 177.901 176.000 -0.182 0.000 0.970 375 Q CA 1.153 56.900 55.803 -0.094 0.000 0.876 375 Q CB -0.108 28.590 28.738 -0.066 0.000 0.935 375 Q HN 0.492 nan 8.270 nan 0.000 0.455 376 K N -0.237 119.985 120.400 -0.297 0.000 2.167 376 K HA -0.066 4.252 4.320 -0.003 0.000 0.203 376 K C -0.408 175.698 176.600 -0.823 0.000 1.052 376 K CA 0.915 56.848 56.287 -0.589 0.000 0.956 376 K CB 0.394 32.427 32.500 -0.779 0.000 0.735 376 K HN 0.051 nan 8.250 nan 0.000 0.451 377 Y N 0.571 120.730 120.300 -0.236 0.000 2.662 377 Y HA 0.285 4.833 4.550 -0.003 0.000 0.358 377 Y C -2.024 173.827 175.900 -0.082 0.000 1.041 377 Y CA -2.644 55.357 58.100 -0.164 0.000 1.184 377 Y CB 1.518 39.839 38.460 -0.232 0.000 1.114 377 Y HN 0.062 nan 8.280 nan 0.000 0.650 378 P HA -0.156 nan 4.420 nan 0.000 0.225 378 P C 0.429 177.739 177.300 0.017 0.000 1.148 378 P CA 1.319 64.384 63.100 -0.058 0.000 0.779 378 P CB 0.473 32.136 31.700 -0.062 0.000 0.780 379 K N -0.638 119.829 120.400 0.112 0.000 2.444 379 K HA 0.194 4.512 4.320 -0.003 0.000 0.193 379 K C 0.569 177.293 176.600 0.206 0.000 1.024 379 K CA 0.003 56.385 56.287 0.158 0.000 1.077 379 K CB 0.425 32.997 32.500 0.120 0.000 0.833 379 K HN 0.061 nan 8.250 nan 0.000 0.517 380 V N 0.638 120.695 119.914 0.238 0.000 3.019 380 V HA 0.346 4.464 4.120 -0.003 0.000 0.317 380 V C -0.415 175.897 176.094 0.363 0.000 1.094 380 V CA -1.017 61.443 62.300 0.267 0.000 1.000 380 V CB 2.451 34.435 31.823 0.269 0.000 1.060 380 V HN -0.268 nan 8.190 nan 0.000 0.443 381 V N 2.936 123.025 119.914 0.293 0.000 2.487 381 V HA 0.478 4.596 4.120 -0.003 0.000 0.298 381 V C -0.799 175.413 176.094 0.196 0.000 1.028 381 V CA -0.527 61.939 62.300 0.276 0.000 0.860 381 V CB 1.626 33.542 31.823 0.156 0.000 0.991 381 V HN 0.611 nan 8.190 nan 0.000 0.427 382 L N 6.259 127.585 121.223 0.170 0.000 2.287 382 L HA 0.639 4.977 4.340 -0.003 0.000 0.287 382 L C -0.778 176.058 176.870 -0.057 0.000 1.022 382 L CA -0.072 54.779 54.840 0.018 0.000 0.814 382 L CB 1.272 43.305 42.059 -0.045 0.000 1.217 382 L HN 0.675 nan 8.230 nan 0.000 0.420 383 L N 6.030 127.185 121.223 -0.115 0.000 2.324 383 L HA 0.488 4.826 4.340 -0.003 0.000 0.274 383 L C -1.323 175.402 176.870 -0.242 0.000 1.012 383 L CA -0.659 54.106 54.840 -0.125 0.000 0.859 383 L CB 1.175 43.184 42.059 -0.083 0.000 1.224 383 L HN 0.665 nan 8.230 nan 0.000 0.429 384 L N 5.342 126.392 121.223 -0.289 0.000 2.265 384 L HA 0.390 4.728 4.340 -0.003 0.000 0.288 384 L C -0.186 176.544 176.870 -0.234 0.000 1.058 384 L CA 0.084 54.698 54.840 -0.376 0.000 0.809 384 L CB 0.730 42.501 42.059 -0.480 0.000 1.179 384 L HN 0.495 nan 8.230 nan 0.000 0.429 385 K N 3.512 123.771 120.400 -0.236 0.000 2.168 385 K HA 0.769 5.087 4.320 -0.003 0.000 0.258 385 K C 0.047 176.610 176.600 -0.062 0.000 1.010 385 K CA -0.080 56.104 56.287 -0.171 0.000 0.929 385 K CB 0.970 33.269 32.500 -0.334 0.000 0.998 385 K HN 0.859 nan 8.250 nan 0.000 0.479 386 G N -0.784 108.008 108.800 -0.012 0.000 2.313 386 G HA2 0.301 4.259 3.960 -0.003 0.000 0.296 386 G HA3 0.301 4.259 3.960 -0.003 0.000 0.296 386 G C 0.114 175.031 174.900 0.027 0.000 1.356 386 G CA -0.292 44.823 45.100 0.026 0.000 0.833 386 G HN 0.459 nan 8.290 nan 0.000 0.552 387 A N -0.382 122.457 122.820 0.031 0.000 1.927 387 A HA -0.014 4.304 4.320 -0.003 0.000 0.220 387 A C 1.069 178.666 177.584 0.022 0.000 1.185 387 A CA 1.939 53.992 52.037 0.027 0.000 0.639 387 A CB -0.445 18.571 19.000 0.026 0.000 0.820 387 A HN 0.579 nan 8.150 nan 0.000 0.451 388 N N -0.575 118.136 118.700 0.017 0.000 2.362 388 N HA 0.391 5.129 4.740 -0.003 0.000 0.298 388 N C -1.150 174.362 175.510 0.004 0.000 1.048 388 N CA -0.097 52.962 53.050 0.016 0.000 0.858 388 N CB 1.487 39.984 38.487 0.016 0.000 1.218 388 N HN 0.098 nan 8.380 nan 0.000 0.488 389 T N 2.030 116.588 114.554 0.007 0.000 2.856 389 T HA 0.433 4.781 4.350 -0.003 0.000 0.292 389 T C 0.327 175.025 174.700 -0.004 0.000 0.980 389 T CA -0.310 61.783 62.100 -0.011 0.000 1.091 389 T CB 0.478 69.344 68.868 -0.003 0.000 0.936 389 T HN 0.127 nan 8.240 nan 0.000 0.503 390 L N 4.256 125.457 121.223 -0.037 0.000 2.313 390 L HA 0.571 4.909 4.340 -0.003 0.000 0.283 390 L C -0.384 176.479 176.870 -0.012 0.000 1.013 390 L CA -0.726 54.100 54.840 -0.024 0.000 0.816 390 L CB 1.308 43.324 42.059 -0.072 0.000 1.236 390 L HN 0.516 nan 8.230 nan 0.000 0.419 391 I N 3.389 124.009 120.570 0.082 0.000 2.390 391 I HA 0.482 4.650 4.170 -0.003 0.000 0.283 391 I C -0.004 176.243 176.117 0.217 0.000 1.016 391 I CA -0.292 61.091 61.300 0.139 0.000 1.151 391 I CB 1.697 39.817 38.000 0.200 0.000 1.293 391 I HN 0.609 nan 8.210 nan 0.000 0.458 392 A N 5.245 128.155 122.820 0.150 0.000 2.318 392 A HA 0.709 5.027 4.320 -0.003 0.000 0.324 392 A C -1.191 176.563 177.584 0.282 0.000 1.170 392 A CA -0.370 51.774 52.037 0.178 0.000 0.810 392 A CB 0.670 19.728 19.000 0.096 0.000 1.198 392 A HN 0.769 nan 8.150 nan 0.000 0.484 393 H N 1.464 120.649 119.070 0.191 0.000 2.934 393 H HA 0.479 5.033 4.556 -0.003 0.000 0.340 393 H C 0.476 175.894 175.328 0.150 0.000 1.008 393 H CA 0.176 56.339 56.048 0.191 0.000 1.317 393 H CB 0.729 30.627 29.762 0.227 0.000 1.670 393 H HN 0.993 nan 8.280 nan 0.000 0.516 394 Q N 1.995 121.592 119.800 -0.339 0.000 2.146 394 Q HA -0.316 4.023 4.340 -0.003 0.000 0.412 394 Q C 1.456 177.416 176.000 -0.065 0.000 0.668 394 Q CA 2.258 57.920 55.803 -0.235 0.000 0.931 394 Q CB -1.467 27.082 28.738 -0.315 0.000 2.824 394 Q HN 0.888 nan 8.270 nan 0.000 0.873 395 G N -0.163 108.618 108.800 -0.031 0.000 2.539 395 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.215 395 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.215 395 G C -0.001 174.887 174.900 -0.020 0.000 1.141 395 G CA 0.233 45.325 45.100 -0.015 0.000 0.806 395 G HN 0.258 nan 8.290 nan 0.000 0.533 396 Q N 0.372 120.173 119.800 0.002 0.000 2.340 396 Q HA 0.449 4.787 4.340 -0.003 0.000 0.249 396 Q C -0.918 174.953 176.000 -0.214 0.000 0.957 396 Q CA -0.023 55.714 55.803 -0.110 0.000 0.882 396 Q CB 2.297 30.992 28.738 -0.072 0.000 1.235 396 Q HN 0.030 nan 8.270 nan 0.000 0.439 397 V N 2.675 122.335 119.914 -0.423 0.000 2.638 397 V HA 0.446 4.564 4.120 -0.003 0.000 0.306 397 V C -1.118 174.694 176.094 -0.470 0.000 1.052 397 V CA -0.692 61.421 62.300 -0.313 0.000 0.885 397 V CB 1.241 32.965 31.823 -0.165 0.000 0.999 397 V HN 0.567 nan 8.190 nan 0.000 0.424 398 F N 4.675 124.701 119.950 0.127 0.000 2.449 398 F HA 0.661 5.186 4.527 -0.003 0.000 0.342 398 F C 0.050 175.890 175.800 0.067 0.000 1.127 398 F CA -0.612 57.471 58.000 0.138 0.000 0.975 398 F CB 1.509 40.583 39.000 0.124 0.000 1.146 398 F HN 0.219 nan 8.300 nan 0.000 0.444 399 I N 2.820 123.507 120.570 0.194 0.000 2.377 399 I HA 0.285 4.453 4.170 -0.003 0.000 0.293 399 I C -0.404 175.778 176.117 0.108 0.000 0.987 399 I CA -0.550 60.815 61.300 0.108 0.000 1.185 399 I CB 1.716 39.744 38.000 0.047 0.000 1.341 399 I HN 0.624 nan 8.210 nan 0.000 0.455 400 N N 6.210 124.957 118.700 0.079 0.000 2.476 400 N HA 0.389 5.127 4.740 -0.003 0.000 0.257 400 N C 0.058 175.597 175.510 0.048 0.000 0.970 400 N CA -0.560 52.531 53.050 0.068 0.000 0.938 400 N CB 1.190 39.715 38.487 0.064 0.000 1.144 400 N HN 0.652 nan 8.380 nan 0.000 0.500 401 I N 2.321 122.918 120.570 0.045 0.000 3.974 401 I HA 0.215 4.383 4.170 -0.003 0.000 0.334 401 I C 0.407 176.542 176.117 0.030 0.000 1.437 401 I CA -0.067 61.253 61.300 0.034 0.000 1.113 401 I CB 0.258 38.277 38.000 0.030 0.000 1.063 401 I HN 0.510 nan 8.210 nan 0.000 0.400 402 L N 1.056 122.300 121.223 0.034 0.000 2.270 402 L HA 0.329 4.667 4.340 -0.003 0.000 0.210 402 L C 1.800 178.682 176.870 0.019 0.000 1.104 402 L CA 0.375 55.231 54.840 0.028 0.000 0.804 402 L CB -0.766 41.312 42.059 0.033 0.000 0.937 402 L HN 0.491 nan 8.230 nan 0.000 0.450 403 G N 0.165 108.977 108.800 0.020 0.000 2.647 403 G HA2 0.058 4.016 3.960 -0.003 0.000 0.234 403 G HA3 0.058 4.016 3.960 -0.003 0.000 0.234 403 G C -0.029 174.867 174.900 -0.006 0.000 1.252 403 G CA -0.040 45.062 45.100 0.004 0.000 0.846 403 G HN 0.155 nan 8.290 nan 0.000 0.589 404 S N -0.294 115.391 115.700 -0.026 0.000 2.565 404 S HA 0.180 4.648 4.470 -0.003 0.000 0.290 404 S C 1.215 175.793 174.600 -0.037 0.000 1.150 404 S CA -0.366 57.819 58.200 -0.027 0.000 1.058 404 S CB 1.717 64.900 63.200 -0.027 0.000 1.032 404 S HN 0.916 nan 8.310 nan 0.000 0.510 405 V N 4.823 124.720 119.914 -0.028 0.000 3.026 405 V HA -0.013 4.105 4.120 -0.003 0.000 0.265 405 V C 2.241 178.307 176.094 -0.047 0.000 1.121 405 V CA 2.231 64.516 62.300 -0.025 0.000 1.142 405 V CB -1.240 30.573 31.823 -0.017 0.000 0.730 405 V HN 0.970 nan 8.190 nan 0.000 0.503 406 A N -0.281 122.493 122.820 -0.078 0.000 2.076 406 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 406 A C 1.932 179.417 177.584 -0.165 0.000 1.160 406 A CA 1.596 53.548 52.037 -0.142 0.000 0.653 406 A CB -0.498 18.375 19.000 -0.211 0.000 0.801 406 A HN 0.601 nan 8.150 nan 0.000 0.455 407 L N -0.853 120.299 121.223 -0.119 0.000 2.622 407 L HA -0.042 4.296 4.340 -0.003 0.000 0.233 407 L C 2.692 179.545 176.870 -0.029 0.000 1.156 407 L CA 0.213 54.998 54.840 -0.092 0.000 0.866 407 L CB -0.530 41.494 42.059 -0.058 0.000 0.980 407 L HN 0.452 nan 8.230 nan 0.000 0.448 408 A N -0.060 122.743 122.820 -0.028 0.000 1.842 408 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 408 A C 1.018 178.601 177.584 -0.002 0.000 1.206 408 A CA 0.968 53.004 52.037 -0.001 0.000 0.630 408 A CB -0.332 18.662 19.000 -0.010 0.000 0.839 408 A HN 0.245 nan 8.150 nan 0.000 0.447 409 K N 0.185 120.568 120.400 -0.028 0.000 2.461 409 K HA -0.094 4.225 4.320 -0.003 0.000 0.252 409 K C 0.330 176.928 176.600 -0.002 0.000 1.035 409 K CA 0.825 57.096 56.287 -0.027 0.000 1.122 409 K CB -0.856 31.608 32.500 -0.061 0.000 0.739 409 K HN 0.633 nan 8.250 nan 0.000 0.452 410 A N 1.891 124.709 122.820 -0.003 0.000 2.462 410 A HA 0.459 4.777 4.320 -0.003 0.000 0.243 410 A C 1.503 179.094 177.584 0.012 0.000 1.076 410 A CA 0.791 52.833 52.037 0.008 0.000 0.773 410 A CB 0.112 19.105 19.000 -0.013 0.000 1.010 410 A HN 1.074 nan 8.150 nan 0.000 0.493 411 G N 0.698 109.515 108.800 0.029 0.000 2.308 411 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.221 411 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.221 411 G C 1.759 176.687 174.900 0.046 0.000 1.032 411 G CA 1.114 46.232 45.100 0.030 0.000 0.623 411 G HN 1.991 nan 8.290 nan 0.000 0.506 412 S N 1.073 116.803 115.700 0.051 0.000 2.387 412 S HA 0.047 4.515 4.470 -0.003 0.000 0.230 412 S C 2.470 177.165 174.600 0.159 0.000 1.035 412 S CA 2.332 60.590 58.200 0.096 0.000 1.014 412 S CB -0.751 62.487 63.200 0.063 0.000 0.836 412 S HN 1.714 nan 8.310 nan 0.000 0.466 413 G N 0.576 109.428 108.800 0.087 0.000 2.464 413 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.217 413 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.217 413 G C 1.164 176.055 174.900 -0.015 0.000 1.138 413 G CA 0.760 45.870 45.100 0.018 0.000 0.793 413 G HN 0.578 nan 8.290 nan 0.000 0.539 414 D N 0.534 120.947 120.400 0.021 0.000 2.224 414 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 414 D C 2.618 178.914 176.300 -0.007 0.000 0.965 414 D CA 0.447 54.454 54.000 0.012 0.000 0.852 414 D CB 0.066 40.884 40.800 0.030 0.000 0.947 414 D HN 0.228 nan 8.370 nan 0.000 0.494 415 V N 1.323 121.243 119.914 0.009 0.000 2.453 415 V HA -0.168 3.950 4.120 -0.003 0.000 0.247 415 V C 2.383 178.432 176.094 -0.074 0.000 1.048 415 V CA 0.740 63.043 62.300 0.006 0.000 1.049 415 V CB -0.310 31.559 31.823 0.076 0.000 0.672 415 V HN 0.117 nan 8.190 nan 0.000 0.457 416 L N 1.316 122.420 121.223 -0.198 0.000 2.046 416 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 416 L C 2.429 179.159 176.870 -0.233 0.000 1.077 416 L CA 2.425 56.996 54.840 -0.448 0.000 0.747 416 L CB -0.973 40.630 42.059 -0.760 0.000 0.896 416 L HN 0.199 nan 8.230 nan 0.000 0.432 417 A N -0.455 122.280 122.820 -0.143 0.000 1.933 417 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 417 A C 2.331 179.880 177.584 -0.058 0.000 1.175 417 A CA 1.463 53.452 52.037 -0.079 0.000 0.628 417 A CB -1.560 17.419 19.000 -0.037 0.000 0.814 417 A HN 0.545 nan 8.150 nan 0.000 0.444 418 G N -0.138 108.630 108.800 -0.054 0.000 2.408 418 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.217 418 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.217 418 G C 1.539 176.422 174.900 -0.028 0.000 1.150 418 G CA 0.991 46.075 45.100 -0.027 0.000 0.776 418 G HN 0.438 nan 8.290 nan 0.000 0.542 419 L N 0.087 121.248 121.223 -0.103 0.000 2.017 419 L HA -0.020 4.318 4.340 -0.003 0.000 0.208 419 L C 2.866 179.745 176.870 0.014 0.000 1.073 419 L CA 0.864 55.626 54.840 -0.130 0.000 0.745 419 L CB -0.486 41.346 42.059 -0.379 0.000 0.894 419 L HN 0.175 nan 8.230 nan 0.000 0.432 420 I N -0.279 120.263 120.570 -0.047 0.000 2.286 420 I HA -0.301 3.868 4.170 -0.003 0.000 0.248 420 I C 2.552 178.656 176.117 -0.022 0.000 1.115 420 I CA 0.980 62.260 61.300 -0.034 0.000 1.392 420 I CB -0.259 37.710 38.000 -0.051 0.000 1.065 420 I HN 0.230 nan 8.210 nan 0.000 0.418 421 L N 0.300 121.514 121.223 -0.016 0.000 2.046 421 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 421 L C 2.655 179.533 176.870 0.013 0.000 1.077 421 L CA 2.072 56.907 54.840 -0.008 0.000 0.747 421 L CB -0.707 41.353 42.059 0.001 0.000 0.896 421 L HN 0.181 nan 8.230 nan 0.000 0.432 422 S N -0.839 114.891 115.700 0.049 0.000 2.356 422 S HA -0.171 4.297 4.470 -0.003 0.000 0.223 422 S C 2.040 176.624 174.600 -0.026 0.000 1.032 422 S CA 1.683 59.921 58.200 0.063 0.000 1.005 422 S CB -0.448 62.864 63.200 0.187 0.000 0.867 422 S HN 0.507 nan 8.310 nan 0.000 0.449 423 L N 0.834 121.999 121.223 -0.097 0.000 2.083 423 L HA -0.076 4.262 4.340 -0.003 0.000 0.209 423 L C 2.468 179.262 176.870 -0.128 0.000 1.083 423 L CA 1.017 55.648 54.840 -0.347 0.000 0.752 423 L CB -0.581 41.148 42.059 -0.550 0.000 0.899 423 L HN 0.357 nan 8.230 nan 0.000 0.433 424 L N -0.290 120.907 121.223 -0.043 0.000 2.093 424 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 424 L C 2.836 179.722 176.870 0.027 0.000 1.085 424 L CA 1.493 56.337 54.840 0.007 0.000 0.755 424 L CB -0.421 41.629 42.059 -0.015 0.000 0.904 424 L HN 0.385 nan 8.230 nan 0.000 0.435 425 S N -1.249 114.465 115.700 0.023 0.000 2.453 425 S HA -0.167 4.301 4.470 -0.003 0.000 0.231 425 S C 1.630 176.273 174.600 0.072 0.000 1.005 425 S CA 0.504 58.733 58.200 0.048 0.000 0.949 425 S CB -0.188 63.049 63.200 0.061 0.000 0.774 425 S HN 0.497 nan 8.310 nan 0.000 0.510 426 Q N 1.018 120.862 119.800 0.073 0.000 2.320 426 Q HA 0.245 4.584 4.340 -0.003 0.000 0.201 426 Q C -0.012 176.092 176.000 0.173 0.000 0.910 426 Q CA -0.238 55.645 55.803 0.133 0.000 0.946 426 Q CB -0.028 28.781 28.738 0.118 0.000 1.062 426 Q HN 0.592 nan 8.270 nan 0.000 0.503 427 N N -0.352 118.429 118.700 0.135 0.000 2.818 427 N HA -0.181 4.557 4.740 -0.003 0.000 0.250 427 N C -1.279 174.336 175.510 0.176 0.000 1.108 427 N CA 0.333 53.456 53.050 0.122 0.000 0.745 427 N CB -0.902 37.626 38.487 0.067 0.000 1.104 427 N HN 0.231 nan 8.380 nan 0.000 0.557 428 Y N 1.362 121.653 120.300 -0.014 0.000 2.357 428 Y HA 0.136 4.684 4.550 -0.004 0.000 0.340 428 Y C 1.680 177.559 175.900 -0.035 0.000 1.260 428 Y CA 0.546 58.629 58.100 -0.029 0.000 1.425 428 Y CB 0.434 38.876 38.460 -0.029 0.000 1.326 428 Y HN 0.099 nan 8.280 nan 0.000 0.580 429 T N 0.201 114.804 114.554 0.081 0.000 2.860 429 T HA 0.144 4.492 4.350 -0.003 0.000 0.299 429 T C -1.939 172.772 174.700 0.018 0.000 1.045 429 T CA -1.515 60.594 62.100 0.016 0.000 1.071 429 T CB 1.100 69.939 68.868 -0.049 0.000 0.985 429 T HN 0.349 nan 8.240 nan 0.000 0.537 430 P HA -0.121 nan 4.420 nan 0.000 0.216 430 P C 1.692 178.962 177.300 -0.051 0.000 1.157 430 P CA 0.480 63.568 63.100 -0.020 0.000 0.880 430 P CB -0.060 31.633 31.700 -0.012 0.000 0.791 431 L N -0.111 121.022 121.223 -0.150 0.000 2.017 431 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 431 L C 1.567 178.369 176.870 -0.114 0.000 1.073 431 L CA 2.114 56.852 54.840 -0.170 0.000 0.745 431 L CB -1.497 40.371 42.059 -0.318 0.000 0.894 431 L HN -0.130 nan 8.230 nan 0.000 0.432 432 D N -0.263 120.093 120.400 -0.074 0.000 2.178 432 D HA -0.099 4.539 4.640 -0.003 0.000 0.201 432 D C 2.158 178.552 176.300 0.157 0.000 0.980 432 D CA 1.347 55.355 54.000 0.014 0.000 0.842 432 D CB -0.051 40.762 40.800 0.022 0.000 0.948 432 D HN 0.510 nan 8.370 nan 0.000 0.472 433 A N 0.592 123.487 122.820 0.125 0.000 1.968 433 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 433 A C 2.234 179.824 177.584 0.010 0.000 1.169 433 A CA 1.673 53.740 52.037 0.050 0.000 0.638 433 A CB -0.338 18.668 19.000 0.011 0.000 0.812 433 A HN 0.219 nan 8.150 nan 0.000 0.446 434 A N -0.007 122.813 122.820 -0.001 0.000 1.898 434 A HA 0.061 4.379 4.320 -0.003 0.000 0.214 434 A C 2.084 179.660 177.584 -0.013 0.000 1.183 434 A CA 1.197 53.226 52.037 -0.013 0.000 0.622 434 A CB -0.490 18.508 19.000 -0.003 0.000 0.824 434 A HN 0.442 nan 8.150 nan 0.000 0.444 435 I N 0.252 120.802 120.570 -0.034 0.000 2.142 435 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 435 I C 2.101 178.221 176.117 0.006 0.000 1.078 435 I CA 1.364 62.632 61.300 -0.053 0.000 1.343 435 I CB -0.451 37.443 38.000 -0.177 0.000 1.046 435 I HN 0.355 nan 8.210 nan 0.000 0.405 436 N N 0.948 119.679 118.700 0.051 0.000 2.216 436 N HA -0.066 4.672 4.740 -0.003 0.000 0.183 436 N C 1.898 177.479 175.510 0.119 0.000 1.017 436 N CA 1.387 54.502 53.050 0.109 0.000 0.861 436 N CB -0.186 38.418 38.487 0.195 0.000 0.986 436 N HN 0.321 nan 8.380 nan 0.000 0.428 437 A N 0.692 123.558 122.820 0.078 0.000 1.902 437 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 437 A C 2.468 180.051 177.584 -0.002 0.000 1.181 437 A CA 1.897 53.950 52.037 0.026 0.000 0.623 437 A CB -0.870 18.111 19.000 -0.033 0.000 0.818 437 A HN 0.317 nan 8.150 nan 0.000 0.443 438 S N -0.611 115.090 115.700 0.001 0.000 2.383 438 S HA -0.112 4.356 4.470 -0.003 0.000 0.229 438 S C 1.931 176.579 174.600 0.080 0.000 1.030 438 S CA 1.541 59.755 58.200 0.023 0.000 1.002 438 S CB -0.452 62.755 63.200 0.013 0.000 0.829 438 S HN 0.483 nan 8.310 nan 0.000 0.467 439 L N 0.684 121.948 121.223 0.069 0.000 2.072 439 L HA 0.043 4.381 4.340 -0.003 0.000 0.205 439 L C 2.986 179.901 176.870 0.075 0.000 1.079 439 L CA 1.040 55.922 54.840 0.071 0.000 0.752 439 L CB -0.722 41.376 42.059 0.066 0.000 0.906 439 L HN 0.420 nan 8.230 nan 0.000 0.436 440 A N -1.161 121.713 122.820 0.089 0.000 1.858 440 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 440 A C 1.395 178.991 177.584 0.019 0.000 1.190 440 A CA 0.916 52.995 52.037 0.070 0.000 0.617 440 A CB -0.843 18.202 19.000 0.075 0.000 0.827 440 A HN 0.409 nan 8.150 nan 0.000 0.443 441 H N -0.913 118.095 119.070 -0.104 0.000 2.790 441 H HA 0.338 4.892 4.556 -0.003 0.000 0.358 441 H C 1.146 176.453 175.328 -0.035 0.000 1.103 441 H CA 0.898 56.891 56.048 -0.093 0.000 1.426 441 H CB 0.778 30.473 29.762 -0.112 0.000 1.424 441 H HN 0.760 nan 8.280 nan 0.000 0.599 442 A N 3.679 126.368 122.820 -0.219 0.000 1.287 442 A HA -0.286 4.032 4.320 -0.003 0.000 0.214 442 A C 1.676 179.238 177.584 -0.038 0.000 0.508 442 A CA 0.816 52.800 52.037 -0.087 0.000 1.100 442 A CB -1.740 17.274 19.000 0.023 0.000 1.468 442 A HN 0.547 nan 8.150 nan 0.000 0.723 443 L N 0.344 121.564 121.223 -0.005 0.000 2.079 443 L HA 0.074 4.412 4.340 -0.003 0.000 0.210 443 L C 3.002 179.871 176.870 -0.001 0.000 1.081 443 L CA 3.148 57.992 54.840 0.008 0.000 0.752 443 L CB -1.030 41.043 42.059 0.024 0.000 0.896 443 L HN 1.036 nan 8.230 nan 0.000 0.433 444 A N -1.532 121.278 122.820 -0.017 0.000 2.014 444 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 444 A C 2.408 180.028 177.584 0.060 0.000 1.163 444 A CA 1.412 53.444 52.037 -0.010 0.000 0.652 444 A CB -0.684 18.297 19.000 -0.032 0.000 0.808 444 A HN 0.559 nan 8.150 nan 0.000 0.449 445 S N -0.657 115.058 115.700 0.025 0.000 2.481 445 S HA -0.018 4.450 4.470 -0.003 0.000 0.231 445 S C 1.393 176.103 174.600 0.184 0.000 0.996 445 S CA 0.958 59.220 58.200 0.104 0.000 0.942 445 S CB -0.336 62.806 63.200 -0.097 0.000 0.768 445 S HN 0.200 nan 8.310 nan 0.000 0.520 446 L N 1.650 122.924 121.223 0.086 0.000 2.465 446 L HA 0.243 4.581 4.340 -0.003 0.000 0.224 446 L C 1.778 178.681 176.870 0.054 0.000 1.145 446 L CA 1.037 55.914 54.840 0.063 0.000 0.834 446 L CB -0.959 41.114 42.059 0.023 0.000 0.944 446 L HN 0.284 nan 8.230 nan 0.000 0.451 447 E N -0.765 119.450 120.200 0.025 0.000 2.365 447 E HA 0.091 4.439 4.350 -0.003 0.000 0.188 447 E C -0.439 175.976 176.600 -0.310 0.000 1.102 447 E CA 0.057 56.372 56.400 -0.142 0.000 0.927 447 E CB -0.273 29.288 29.700 -0.231 0.000 1.073 447 E HN 0.192 nan 8.360 nan 0.000 0.467 448 F N 0.543 120.446 119.950 -0.078 0.000 2.427 448 F HA 0.235 4.761 4.527 -0.002 0.000 0.346 448 F C 1.650 177.385 175.800 -0.108 0.000 1.120 448 F CA -0.748 57.193 58.000 -0.098 0.000 1.033 448 F CB 1.640 40.570 39.000 -0.116 0.000 1.126 448 F HN -0.221 nan 8.300 nan 0.000 0.462 449 K N 1.867 122.273 120.400 0.010 0.000 2.020 449 K HA -0.132 4.186 4.320 -0.003 0.000 0.212 449 K C 0.005 176.570 176.600 -0.059 0.000 1.050 449 K CA 1.402 57.671 56.287 -0.030 0.000 0.929 449 K CB 0.058 32.529 32.500 -0.048 0.000 0.714 449 K HN 0.506 nan 8.250 nan 0.000 0.443 450 N N 0.809 119.421 118.700 -0.146 0.000 2.392 450 N HA 0.013 4.751 4.740 -0.003 0.000 0.283 450 N C -0.626 174.683 175.510 -0.335 0.000 1.003 450 N CA -0.238 52.605 53.050 -0.345 0.000 0.892 450 N CB 1.386 39.371 38.487 -0.836 0.000 1.193 450 N HN 0.357 nan 8.380 nan 0.000 0.487 451 N N 1.240 119.829 118.700 -0.185 0.000 2.567 451 N HA -0.154 4.584 4.740 -0.003 0.000 0.195 451 N C 0.257 175.708 175.510 -0.098 0.000 1.242 451 N CA 0.434 53.410 53.050 -0.123 0.000 0.884 451 N CB -0.159 38.301 38.487 -0.045 0.000 1.007 451 N HN 0.595 nan 8.380 nan 0.000 0.450 452 Y N -2.902 117.368 120.300 -0.049 0.000 2.445 452 Y HA 0.611 5.160 4.550 -0.003 0.000 0.247 452 Y C 1.392 177.251 175.900 -0.069 0.000 1.129 452 Y CA -0.822 57.243 58.100 -0.058 0.000 1.251 452 Y CB -0.074 38.367 38.460 -0.032 0.000 1.176 452 Y HN 0.124 nan 8.280 nan 0.000 0.522 453 A N 1.818 124.463 122.820 -0.291 0.000 2.577 453 A HA 0.360 4.678 4.320 -0.003 0.000 0.280 453 A C 0.088 177.563 177.584 -0.182 0.000 1.331 453 A CA -0.349 51.615 52.037 -0.121 0.000 0.935 453 A CB -0.419 18.479 19.000 -0.170 0.000 1.082 453 A HN 0.306 nan 8.150 nan 0.000 0.525 454 L N 2.366 123.345 121.223 -0.407 0.000 2.313 454 L HA 0.486 4.824 4.340 -0.003 0.000 0.282 454 L C -0.176 176.485 176.870 -0.348 0.000 1.092 454 L CA 0.963 55.327 54.840 -0.793 0.000 0.831 454 L CB 0.084 41.597 42.059 -0.910 0.000 1.159 454 L HN 0.375 nan 8.230 nan 0.000 0.442 455 T N 2.835 117.267 114.554 -0.203 0.000 2.907 455 T HA 0.539 4.887 4.350 -0.003 0.000 0.292 455 T C -2.119 172.578 174.700 -0.005 0.000 1.043 455 T CA -1.648 60.419 62.100 -0.055 0.000 1.003 455 T CB 1.736 70.613 68.868 0.015 0.000 1.084 455 T HN 0.315 nan 8.240 nan 0.000 0.483 456 P HA -0.105 nan 4.420 nan 0.000 0.215 456 P C 1.652 178.982 177.300 0.050 0.000 1.163 456 P CA 1.089 64.205 63.100 0.027 0.000 0.894 456 P CB -0.014 31.700 31.700 0.024 0.000 0.791 457 L N -1.029 120.225 121.223 0.051 0.000 2.056 457 L HA -0.170 4.168 4.340 -0.003 0.000 0.207 457 L C 2.035 178.949 176.870 0.074 0.000 1.078 457 L CA 1.498 56.370 54.840 0.052 0.000 0.749 457 L CB -0.992 41.092 42.059 0.041 0.000 0.901 457 L HN -0.037 nan 8.230 nan 0.000 0.433 458 D N 0.005 120.476 120.400 0.119 0.000 2.144 458 D HA -0.170 4.468 4.640 -0.003 0.000 0.199 458 D C 2.043 178.482 176.300 0.232 0.000 0.984 458 D CA 0.957 55.060 54.000 0.172 0.000 0.834 458 D CB -0.105 40.885 40.800 0.317 0.000 0.955 458 D HN 0.114 nan 8.370 nan 0.000 0.465 459 L N 0.666 122.074 121.223 0.308 0.000 2.131 459 L HA -0.051 4.287 4.340 -0.003 0.000 0.210 459 L C 1.963 178.892 176.870 0.098 0.000 1.092 459 L CA 1.194 56.203 54.840 0.282 0.000 0.759 459 L CB -0.359 41.781 42.059 0.135 0.000 0.903 459 L HN -0.001 nan 8.230 nan 0.000 0.435 460 I N -0.904 119.703 120.570 0.061 0.000 2.286 460 I HA -0.182 3.986 4.170 -0.003 0.000 0.245 460 I C 2.333 178.456 176.117 0.009 0.000 1.104 460 I CA 0.663 61.974 61.300 0.019 0.000 1.397 460 I CB -0.351 37.661 38.000 0.021 0.000 1.072 460 I HN 0.221 nan 8.210 nan 0.000 0.417 461 E N 1.136 121.341 120.200 0.008 0.000 2.077 461 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 461 E C 2.120 178.695 176.600 -0.041 0.000 0.989 461 E CA 1.060 57.450 56.400 -0.016 0.000 0.800 461 E CB -0.256 29.427 29.700 -0.028 0.000 0.746 461 E HN 0.349 nan 8.360 nan 0.000 0.452 462 K N 0.560 120.918 120.400 -0.069 0.000 2.103 462 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 462 K C 2.343 178.916 176.600 -0.045 0.000 1.048 462 K CA 0.648 56.872 56.287 -0.105 0.000 0.930 462 K CB -0.460 31.942 32.500 -0.163 0.000 0.716 462 K HN 0.237 nan 8.250 nan 0.000 0.444 463 I N 1.172 121.728 120.570 -0.023 0.000 2.252 463 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 463 I C 2.130 178.278 176.117 0.051 0.000 1.102 463 I CA 1.183 62.478 61.300 -0.008 0.000 1.385 463 I CB -0.138 37.814 38.000 -0.079 0.000 1.064 463 I HN 0.148 nan 8.210 nan 0.000 0.414 464 K N 0.561 120.983 120.400 0.037 0.000 2.211 464 K HA -0.201 4.117 4.320 -0.003 0.000 0.204 464 K C 1.274 177.892 176.600 0.030 0.000 1.047 464 K CA 1.147 57.462 56.287 0.047 0.000 0.935 464 K CB -0.070 32.444 32.500 0.022 0.000 0.728 464 K HN 0.535 nan 8.250 nan 0.000 0.452 465 Q N 0.482 120.288 119.800 0.009 0.000 2.135 465 Q HA 0.132 4.470 4.340 -0.003 0.000 0.231 465 Q C -0.213 175.787 176.000 -0.000 0.000 0.817 465 Q CA -0.437 55.365 55.803 -0.002 0.000 1.073 465 Q CB 0.089 28.812 28.738 -0.024 0.000 1.176 465 Q HN 0.018 nan 8.270 nan 0.000 0.478 466 L N 3.088 124.324 121.223 0.022 0.000 2.615 466 L HA -0.028 4.310 4.340 -0.003 0.000 0.284 466 L C 0.534 177.417 176.870 0.022 0.000 1.237 466 L CA 0.930 55.785 54.840 0.025 0.000 0.905 466 L CB 0.313 42.412 42.059 0.066 0.000 1.149 466 L HN 0.288 nan 8.230 nan 0.000 0.499 467 E N 0.000 120.206 120.200 0.009 0.000 2.725 467 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 467 E CA 0.000 56.404 56.400 0.007 0.000 0.976 467 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 467 E HN 0.000 nan 8.360 nan 0.000 0.440