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 3kx5_1_B DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLQRAN PDDPAYDENK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITEL IAGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPLGG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.622 176.600 0.037 0.000 0.988 3 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 3 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 4 E N 1.663 121.921 120.200 0.097 0.000 2.360 4 E HA 0.581 4.938 4.350 0.011 0.000 0.269 4 E C 0.324 177.073 176.600 0.249 0.000 1.022 4 E CA 0.032 56.518 56.400 0.142 0.000 0.887 4 E CB 0.728 30.476 29.700 0.081 0.000 0.990 4 E HN 0.885 nan 8.360 nan 0.000 0.426 5 M N 3.310 123.051 119.600 0.235 0.000 2.188 5 M HA 0.296 4.783 4.480 0.011 0.000 0.354 5 M C -2.206 174.148 176.300 0.090 0.000 1.342 5 M CA -1.521 53.867 55.300 0.146 0.000 1.117 5 M CB 0.941 33.533 32.600 -0.013 0.000 1.670 5 M HN 0.310 nan 8.290 nan 0.000 0.466 6 P HA 0.014 nan 4.420 nan 0.000 0.266 6 P C -1.742 175.628 177.300 0.116 0.000 1.193 6 P CA 0.114 63.268 63.100 0.090 0.000 0.770 6 P CB 0.428 32.189 31.700 0.102 0.000 0.836 7 Q N 2.093 121.940 119.800 0.077 0.000 2.403 7 Q HA 0.362 4.708 4.340 0.011 0.000 0.267 7 Q C -2.848 173.142 176.000 -0.017 0.000 0.991 7 Q CA -1.789 54.062 55.803 0.080 0.000 0.906 7 Q CB 1.538 30.304 28.738 0.048 0.000 1.422 7 Q HN 0.175 nan 8.270 nan 0.000 0.400 8 P HA 0.167 nan 4.420 nan 0.000 0.271 8 P C -1.094 176.119 177.300 -0.145 0.000 1.244 8 P CA -0.161 62.874 63.100 -0.108 0.000 0.793 8 P CB 0.219 31.859 31.700 -0.100 0.000 0.984 9 K N 0.283 120.578 120.400 -0.176 0.000 2.448 9 K HA 0.375 4.701 4.320 0.011 0.000 0.278 9 K C 0.580 176.865 176.600 -0.526 0.000 1.009 9 K CA 0.039 56.118 56.287 -0.346 0.000 0.995 9 K CB -1.276 30.986 32.500 -0.397 0.000 0.917 9 K HN 0.694 nan 8.250 nan 0.000 0.481 10 T N -1.443 112.790 114.554 -0.535 0.000 2.928 10 T HA 0.725 5.081 4.350 0.011 0.000 0.284 10 T C -0.407 173.890 174.700 -0.670 0.000 1.008 10 T CA -0.557 61.276 62.100 -0.445 0.000 1.057 10 T CB 0.461 69.196 68.868 -0.222 0.000 1.018 10 T HN 0.371 nan 8.240 nan 0.000 0.493 11 F N 1.690 121.607 119.950 -0.055 0.000 2.550 11 F HA 0.580 5.113 4.527 0.010 0.000 0.348 11 F C 1.427 177.210 175.800 -0.028 0.000 1.219 11 F CA -0.249 57.729 58.000 -0.036 0.000 1.203 11 F CB 0.508 39.490 39.000 -0.031 0.000 1.436 11 F HN 1.262 nan 8.300 nan 0.000 0.541 12 G N 2.013 110.849 108.800 0.061 0.000 2.582 12 G HA2 -0.363 3.603 3.960 0.011 0.000 0.288 12 G HA3 -0.363 3.603 3.960 0.011 0.000 0.288 12 G C 1.326 176.249 174.900 0.038 0.000 1.247 12 G CA 0.516 45.642 45.100 0.044 0.000 0.972 12 G HN 0.558 nan 8.290 nan 0.000 0.557 13 E N 1.104 121.327 120.200 0.038 0.000 2.333 13 E HA -0.045 4.311 4.350 0.011 0.000 0.198 13 E C 2.571 179.196 176.600 0.041 0.000 1.007 13 E CA 1.604 58.022 56.400 0.031 0.000 0.845 13 E CB -0.268 29.448 29.700 0.027 0.000 0.766 13 E HN 0.696 nan 8.360 nan 0.000 0.507 14 L N 0.034 121.296 121.223 0.064 0.000 2.395 14 L HA -0.049 4.297 4.340 0.011 0.000 0.218 14 L C 1.072 177.985 176.870 0.071 0.000 1.130 14 L CA 0.245 55.129 54.840 0.073 0.000 0.826 14 L CB -0.412 41.699 42.059 0.088 0.000 0.941 14 L HN -0.066 nan 8.230 nan 0.000 0.451 15 K N 0.184 120.616 120.400 0.054 0.000 1.779 15 K HA -0.346 3.981 4.320 0.011 0.000 0.128 15 K C 0.790 177.385 176.600 -0.009 0.000 1.288 15 K CA 2.258 58.537 56.287 -0.014 0.000 0.398 15 K CB -1.286 31.185 32.500 -0.049 0.000 0.609 15 K HN 0.260 nan 8.250 nan 0.000 0.874 16 N N 1.086 119.669 118.700 -0.195 0.000 2.336 16 N HA 0.047 4.793 4.740 0.011 0.000 0.189 16 N C 1.431 176.873 175.510 -0.113 0.000 1.113 16 N CA 0.243 53.089 53.050 -0.340 0.000 0.858 16 N CB 0.055 37.842 38.487 -1.167 0.000 0.970 16 N HN 0.252 nan 8.380 nan 0.000 0.471 17 L N 1.925 123.168 121.223 0.033 0.000 2.079 17 L HA -0.044 4.303 4.340 0.011 0.000 0.210 17 L C -1.098 175.854 176.870 0.137 0.000 1.081 17 L CA 1.879 56.826 54.840 0.178 0.000 0.752 17 L CB -0.858 41.283 42.059 0.136 0.000 0.896 17 L HN 0.040 nan 8.230 nan 0.000 0.433 18 P HA -0.104 nan 4.420 nan 0.000 0.228 18 P C 1.644 178.931 177.300 -0.023 0.000 1.151 18 P CA 1.126 64.183 63.100 -0.072 0.000 0.770 18 P CB -0.016 31.473 31.700 -0.351 0.000 0.786 19 L N -1.938 119.352 121.223 0.111 0.000 2.558 19 L HA 0.068 4.415 4.340 0.011 0.000 0.225 19 L C 1.085 178.047 176.870 0.154 0.000 1.128 19 L CA 0.433 55.361 54.840 0.146 0.000 0.868 19 L CB -0.143 42.049 42.059 0.222 0.000 1.006 19 L HN -0.030 nan 8.230 nan 0.000 0.454 20 L N 1.785 123.117 121.223 0.181 0.000 2.784 20 L HA 0.188 4.534 4.340 0.011 0.000 0.241 20 L C -0.124 176.782 176.870 0.061 0.000 1.352 20 L CA -0.321 54.583 54.840 0.106 0.000 0.911 20 L CB 0.134 42.257 42.059 0.106 0.000 1.227 20 L HN 0.241 nan 8.230 nan 0.000 0.501 21 N N -0.552 118.167 118.700 0.032 0.000 3.209 21 N HA 0.092 4.838 4.740 0.011 0.000 0.309 21 N C -0.227 175.284 175.510 0.003 0.000 1.384 21 N CA -0.151 52.906 53.050 0.012 0.000 1.173 21 N CB 0.764 39.246 38.487 -0.009 0.000 1.460 21 N HN 0.155 nan 8.380 nan 0.000 0.534 22 T N -1.516 113.041 114.554 0.004 0.000 2.894 22 T HA 0.233 4.589 4.350 0.011 0.000 0.309 22 T C -0.821 173.876 174.700 -0.006 0.000 1.208 22 T CA -0.584 61.513 62.100 -0.005 0.000 1.016 22 T CB 1.249 70.111 68.868 -0.009 0.000 1.192 22 T HN 0.018 nan 8.240 nan 0.000 0.491 23 D N 2.048 122.442 120.400 -0.010 0.000 2.328 23 D HA 0.186 4.833 4.640 0.011 0.000 0.221 23 D C 0.129 176.420 176.300 -0.014 0.000 1.072 23 D CA 0.438 54.432 54.000 -0.009 0.000 0.850 23 D CB 0.422 41.217 40.800 -0.010 0.000 0.922 23 D HN 0.425 nan 8.370 nan 0.000 0.516 24 K N 1.042 121.430 120.400 -0.019 0.000 3.022 24 K HA 0.168 4.495 4.320 0.011 0.000 0.178 24 K C -1.912 174.674 176.600 -0.023 0.000 1.089 24 K CA -1.192 55.081 56.287 -0.023 0.000 0.916 24 K CB 2.067 34.548 32.500 -0.033 0.000 1.159 24 K HN -0.095 nan 8.250 nan 0.000 0.592 25 P HA -0.136 nan 4.420 nan 0.000 0.217 25 P C 1.425 178.683 177.300 -0.070 0.000 1.150 25 P CA 0.850 63.915 63.100 -0.058 0.000 0.832 25 P CB 0.286 31.949 31.700 -0.062 0.000 0.787 26 V N 0.593 120.489 119.914 -0.030 0.000 2.343 26 V HA -0.238 3.888 4.120 0.011 0.000 0.247 26 V C 2.807 178.912 176.094 0.018 0.000 1.051 26 V CA 1.908 64.203 62.300 -0.008 0.000 1.036 26 V CB -1.405 30.442 31.823 0.041 0.000 0.654 26 V HN 0.131 nan 8.190 nan 0.000 0.451 27 Q N -0.386 119.437 119.800 0.037 0.000 2.167 27 Q HA -0.093 4.254 4.340 0.011 0.000 0.202 27 Q C 2.386 178.401 176.000 0.025 0.000 0.970 27 Q CA 1.540 57.385 55.803 0.069 0.000 0.855 27 Q CB -0.362 28.407 28.738 0.051 0.000 0.911 27 Q HN 0.682 nan 8.270 nan 0.000 0.438 28 A N 0.650 123.462 122.820 -0.014 0.000 1.930 28 A HA -0.127 4.199 4.320 0.011 0.000 0.217 28 A C 1.995 179.542 177.584 -0.062 0.000 1.175 28 A CA 0.975 52.993 52.037 -0.033 0.000 0.627 28 A CB -0.508 18.469 19.000 -0.038 0.000 0.815 28 A HN 0.284 nan 8.150 nan 0.000 0.443 29 L N -1.161 120.003 121.223 -0.098 0.000 2.141 29 L HA -0.146 4.200 4.340 0.011 0.000 0.209 29 L C 2.735 179.594 176.870 -0.018 0.000 1.094 29 L CA 1.095 55.863 54.840 -0.120 0.000 0.763 29 L CB -0.451 41.423 42.059 -0.308 0.000 0.908 29 L HN 0.395 nan 8.230 nan 0.000 0.437 30 M N 0.104 119.704 119.600 -0.001 0.000 2.149 30 M HA -0.228 4.258 4.480 0.011 0.000 0.261 30 M C 2.829 179.133 176.300 0.005 0.000 1.064 30 M CA 2.296 57.610 55.300 0.024 0.000 1.102 30 M CB -0.535 32.092 32.600 0.045 0.000 1.369 30 M HN 0.262 nan 8.290 nan 0.000 0.408 31 K N 0.778 121.169 120.400 -0.014 0.000 2.103 31 K HA -0.029 4.297 4.320 0.011 0.000 0.204 31 K C 1.495 178.045 176.600 -0.083 0.000 1.052 31 K CA 1.473 57.742 56.287 -0.030 0.000 0.945 31 K CB -1.277 31.209 32.500 -0.022 0.000 0.722 31 K HN 0.416 nan 8.250 nan 0.000 0.443 32 I N 0.685 121.163 120.570 -0.153 0.000 2.226 32 I HA -0.192 3.985 4.170 0.011 0.000 0.245 32 I C 2.999 178.897 176.117 -0.364 0.000 1.100 32 I CA 1.102 62.196 61.300 -0.343 0.000 1.374 32 I CB -0.249 37.394 38.000 -0.594 0.000 1.057 32 I HN 0.381 nan 8.210 nan 0.000 0.413 33 A N 0.397 123.134 122.820 -0.139 0.000 1.933 33 A HA -0.225 4.102 4.320 0.011 0.000 0.218 33 A C 1.918 179.515 177.584 0.022 0.000 1.175 33 A CA 1.850 53.934 52.037 0.079 0.000 0.628 33 A CB -0.526 18.612 19.000 0.230 0.000 0.814 33 A HN 0.324 nan 8.150 nan 0.000 0.444 34 D N -0.002 120.394 120.400 -0.007 0.000 2.182 34 D HA -0.168 4.478 4.640 0.011 0.000 0.201 34 D C 2.061 178.352 176.300 -0.015 0.000 0.986 34 D CA 1.631 55.630 54.000 -0.002 0.000 0.847 34 D CB -0.196 40.602 40.800 -0.004 0.000 0.942 34 D HN 0.881 nan 8.370 nan 0.000 0.467 35 E N -0.147 120.022 120.200 -0.051 0.000 2.216 35 E HA 0.003 4.360 4.350 0.011 0.000 0.192 35 E C 2.008 178.580 176.600 -0.047 0.000 0.973 35 E CA 0.289 56.658 56.400 -0.051 0.000 0.851 35 E CB -0.203 29.454 29.700 -0.071 0.000 0.804 35 E HN 0.239 nan 8.360 nan 0.000 0.477 36 L N 0.213 121.394 121.223 -0.070 0.000 2.556 36 L HA 0.329 4.675 4.340 0.011 0.000 0.226 36 L C 1.183 178.088 176.870 0.057 0.000 1.089 36 L CA 0.347 55.170 54.840 -0.028 0.000 0.864 36 L CB 0.419 42.418 42.059 -0.101 0.000 1.067 36 L HN 0.411 nan 8.230 nan 0.000 0.477 37 G N 1.478 110.324 108.800 0.077 0.000 2.451 37 G HA2 -0.247 3.719 3.960 0.011 0.000 0.208 37 G HA3 -0.247 3.719 3.960 0.011 0.000 0.208 37 G C 0.457 175.439 174.900 0.137 0.000 1.248 37 G CA 0.077 45.236 45.100 0.098 0.000 0.989 37 G HN 0.364 nan 8.290 nan 0.000 0.559 38 E N -0.409 119.852 120.200 0.101 0.000 2.347 38 E HA 0.204 4.560 4.350 0.011 0.000 0.196 38 E C 1.170 177.788 176.600 0.030 0.000 1.008 38 E CA 1.230 57.673 56.400 0.072 0.000 0.852 38 E CB 0.705 30.441 29.700 0.062 0.000 0.783 38 E HN 0.912 nan 8.360 nan 0.000 0.505 39 I N 0.328 120.917 120.570 0.032 0.000 2.680 39 I HA 0.400 4.576 4.170 0.011 0.000 0.291 39 I C -1.832 174.307 176.117 0.037 0.000 1.244 39 I CA -1.285 59.960 61.300 -0.093 0.000 1.042 39 I CB 1.516 39.331 38.000 -0.309 0.000 1.277 39 I HN 0.063 nan 8.210 nan 0.000 0.423 40 F N 5.218 125.144 119.950 -0.039 0.000 2.619 40 F HA 0.591 5.123 4.527 0.008 0.000 0.308 40 F C -1.300 174.545 175.800 0.076 0.000 1.097 40 F CA -0.983 57.021 58.000 0.006 0.000 0.953 40 F CB 1.134 40.162 39.000 0.048 0.000 1.287 40 F HN 0.363 nan 8.300 nan 0.000 0.446 41 K N 2.337 122.867 120.400 0.217 0.000 2.174 41 K HA 0.537 4.863 4.320 0.011 0.000 0.275 41 K C -2.099 174.730 176.600 0.381 0.000 1.015 41 K CA -0.453 55.934 56.287 0.166 0.000 0.933 41 K CB 0.987 33.539 32.500 0.086 0.000 1.025 41 K HN 0.753 nan 8.250 nan 0.000 0.463 42 F N 2.858 122.938 119.950 0.216 0.000 2.536 42 F HA 0.320 4.853 4.527 0.009 0.000 0.322 42 F C -1.017 174.881 175.800 0.163 0.000 1.144 42 F CA -0.478 57.686 58.000 0.273 0.000 0.924 42 F CB 1.717 40.974 39.000 0.429 0.000 1.181 42 F HN 0.569 nan 8.300 nan 0.000 0.438 43 E N 4.072 124.178 120.200 -0.156 0.000 2.212 43 E HA 0.801 5.157 4.350 0.011 0.000 0.268 43 E C -1.240 175.326 176.600 -0.058 0.000 0.902 43 E CA -1.106 55.275 56.400 -0.032 0.000 0.779 43 E CB 2.139 31.804 29.700 -0.058 0.000 1.172 43 E HN 0.687 nan 8.360 nan 0.000 0.409 44 A N 3.127 126.001 122.820 0.090 0.000 2.532 44 A HA 0.666 4.992 4.320 0.011 0.000 0.290 44 A C -2.672 174.954 177.584 0.070 0.000 1.143 44 A CA -1.795 50.302 52.037 0.100 0.000 0.728 44 A CB 1.022 20.141 19.000 0.200 0.000 1.317 44 A HN 0.353 nan 8.150 nan 0.000 0.414 45 P HA 0.218 nan 4.420 nan 0.000 0.256 45 P C 1.003 178.331 177.300 0.046 0.000 1.173 45 P CA 2.397 65.524 63.100 0.045 0.000 0.768 45 P CB 0.256 31.983 31.700 0.045 0.000 0.758 46 G N 1.208 110.029 108.800 0.035 0.000 2.184 46 G HA2 -0.247 3.719 3.960 0.011 0.000 0.264 46 G HA3 -0.247 3.719 3.960 0.011 0.000 0.264 46 G C 0.374 175.294 174.900 0.034 0.000 0.975 46 G CA 0.259 45.376 45.100 0.029 0.000 0.642 46 G HN 0.904 nan 8.290 nan 0.000 0.536 47 R N -0.993 119.537 120.500 0.050 0.000 2.686 47 R HA 0.920 5.266 4.340 0.011 0.000 0.283 47 R C -0.774 175.572 176.300 0.076 0.000 0.978 47 R CA 0.098 56.235 56.100 0.061 0.000 0.897 47 R CB 2.050 32.399 30.300 0.081 0.000 1.192 47 R HN 1.221 nan 8.270 nan 0.000 0.457 48 V N 1.637 121.588 119.914 0.062 0.000 2.760 48 V HA 0.834 4.961 4.120 0.011 0.000 0.309 48 V C -0.426 175.691 176.094 0.038 0.000 1.077 48 V CA -0.610 61.730 62.300 0.066 0.000 0.910 48 V CB 2.347 34.192 31.823 0.037 0.000 1.008 48 V HN 1.082 nan 8.190 nan 0.000 0.424 49 T N 3.453 118.037 114.554 0.050 0.000 2.868 49 T HA 0.650 5.007 4.350 0.011 0.000 0.306 49 T C -0.830 173.790 174.700 -0.133 0.000 1.224 49 T CA -0.936 61.107 62.100 -0.094 0.000 1.012 49 T CB 2.160 70.893 68.868 -0.224 0.000 1.221 49 T HN 0.578 nan 8.240 nan 0.000 0.499 50 R N 0.651 120.973 120.500 -0.295 0.000 2.439 50 R HA 0.500 4.846 4.340 0.011 0.000 0.310 50 R C -1.458 174.519 176.300 -0.538 0.000 0.955 50 R CA -0.653 55.259 56.100 -0.313 0.000 0.853 50 R CB 1.162 31.324 30.300 -0.231 0.000 1.171 50 R HN 0.560 nan 8.270 nan 0.000 0.449 51 Y N 3.313 123.250 120.300 -0.604 0.000 2.350 51 Y HA 0.312 4.868 4.550 0.010 0.000 0.340 51 Y C 0.143 175.720 175.900 -0.538 0.000 1.006 51 Y CA -0.442 57.253 58.100 -0.676 0.000 1.166 51 Y CB 0.958 38.761 38.460 -1.094 0.000 1.168 51 Y HN 0.261 nan 8.280 nan 0.000 0.502 52 L N 2.543 123.606 121.223 -0.266 0.000 2.317 52 L HA 0.416 4.763 4.340 0.011 0.000 0.281 52 L C 0.449 177.248 176.870 -0.119 0.000 1.024 52 L CA -0.247 54.472 54.840 -0.201 0.000 0.810 52 L CB 1.726 43.638 42.059 -0.246 0.000 1.240 52 L HN 0.651 nan 8.230 nan 0.000 0.427 53 S N -0.439 115.231 115.700 -0.051 0.000 2.728 53 S HA 0.082 4.559 4.470 0.011 0.000 0.257 53 S C 0.229 174.848 174.600 0.032 0.000 1.060 53 S CA -0.353 57.847 58.200 0.000 0.000 1.126 53 S CB 0.745 63.977 63.200 0.053 0.000 1.099 53 S HN 0.761 nan 8.310 nan 0.000 0.617 54 S N 0.721 116.436 115.700 0.024 0.000 2.578 54 S HA 0.446 4.922 4.470 0.011 0.000 0.301 54 S C 0.676 175.309 174.600 0.055 0.000 1.091 54 S CA -0.560 57.672 58.200 0.054 0.000 1.032 54 S CB 1.605 64.836 63.200 0.051 0.000 1.064 54 S HN 0.054 nan 8.310 nan 0.000 0.508 55 Q N 1.434 121.285 119.800 0.085 0.000 2.135 55 Q HA -0.192 4.154 4.340 0.011 0.000 0.204 55 Q C 2.088 178.122 176.000 0.057 0.000 0.981 55 Q CA 1.601 57.460 55.803 0.093 0.000 0.856 55 Q CB -0.302 28.488 28.738 0.088 0.000 0.902 55 Q HN 0.895 nan 8.270 nan 0.000 0.425 56 R N -0.095 120.430 120.500 0.042 0.000 2.080 56 R HA -0.125 4.221 4.340 0.011 0.000 0.236 56 R C 2.453 178.762 176.300 0.015 0.000 1.137 56 R CA 1.500 57.620 56.100 0.032 0.000 0.943 56 R CB -0.287 30.035 30.300 0.037 0.000 0.846 56 R HN 0.318 nan 8.270 nan 0.000 0.431 57 L N 0.200 121.426 121.223 0.004 0.000 2.179 57 L HA -0.044 4.303 4.340 0.011 0.000 0.208 57 L C 2.441 179.254 176.870 -0.096 0.000 1.096 57 L CA 0.631 55.452 54.840 -0.031 0.000 0.779 57 L CB -0.179 41.861 42.059 -0.032 0.000 0.922 57 L HN 0.238 nan 8.230 nan 0.000 0.443 58 I N 0.089 120.610 120.570 -0.083 0.000 2.315 58 I HA -0.285 3.891 4.170 0.011 0.000 0.248 58 I C 2.661 178.686 176.117 -0.153 0.000 1.117 58 I CA 1.128 62.358 61.300 -0.118 0.000 1.404 58 I CB -0.216 37.752 38.000 -0.053 0.000 1.071 58 I HN 0.229 nan 8.210 nan 0.000 0.419 59 K N 1.303 121.632 120.400 -0.118 0.000 2.074 59 K HA -0.249 4.077 4.320 0.011 0.000 0.209 59 K C 1.954 178.423 176.600 -0.218 0.000 1.048 59 K CA 1.761 57.899 56.287 -0.247 0.000 0.926 59 K CB -0.038 32.446 32.500 -0.027 0.000 0.713 59 K HN 0.323 nan 8.250 nan 0.000 0.444 60 E N -0.342 119.796 120.200 -0.103 0.000 2.077 60 E HA -0.176 4.180 4.350 0.011 0.000 0.193 60 E C 1.923 178.480 176.600 -0.071 0.000 0.989 60 E CA 1.002 57.381 56.400 -0.034 0.000 0.800 60 E CB -0.106 29.605 29.700 0.018 0.000 0.746 60 E HN 0.469 nan 8.360 nan 0.000 0.452 61 A N 0.372 123.017 122.820 -0.292 0.000 2.070 61 A HA -0.150 4.176 4.320 0.011 0.000 0.220 61 A C 2.111 179.548 177.584 -0.245 0.000 1.159 61 A CA 0.801 52.467 52.037 -0.619 0.000 0.656 61 A CB -0.400 18.229 19.000 -0.618 0.000 0.800 61 A HN 0.331 nan 8.150 nan 0.000 0.453 62 C N 0.542 119.747 119.300 -0.159 0.000 2.613 62 C HA 0.106 4.573 4.460 0.011 0.000 0.273 62 C C 0.749 175.734 174.990 -0.010 0.000 1.304 62 C CA -0.450 58.514 59.018 -0.089 0.000 1.702 62 C CB -1.556 26.023 27.740 -0.268 0.000 1.792 62 C HN 0.570 nan 8.230 nan 0.000 0.588 63 D N 1.323 121.763 120.400 0.067 0.000 2.344 63 D HA 0.031 4.677 4.640 0.011 0.000 0.253 63 D C 0.975 177.339 176.300 0.108 0.000 1.255 63 D CA 0.256 54.314 54.000 0.097 0.000 0.894 63 D CB 0.421 41.288 40.800 0.111 0.000 1.067 63 D HN 0.450 nan 8.370 nan 0.000 0.492 64 E N 1.359 121.593 120.200 0.057 0.000 2.409 64 E HA -0.124 4.233 4.350 0.011 0.000 0.198 64 E C 1.661 178.245 176.600 -0.026 0.000 1.024 64 E CA 0.596 57.007 56.400 0.018 0.000 0.861 64 E CB 0.159 29.869 29.700 0.016 0.000 0.788 64 E HN 0.545 nan 8.360 nan 0.000 0.521 65 S N 0.314 115.999 115.700 -0.025 0.000 2.489 65 S HA -0.009 4.467 4.470 0.011 0.000 0.228 65 S C 1.763 176.279 174.600 -0.141 0.000 0.995 65 S CA 0.306 58.470 58.200 -0.061 0.000 0.934 65 S CB 0.154 63.332 63.200 -0.037 0.000 0.771 65 S HN 0.161 nan 8.310 nan 0.000 0.522 66 R N -1.032 119.346 120.500 -0.203 0.000 2.287 66 R HA 0.425 4.771 4.340 0.011 0.000 0.197 66 R C -0.825 174.963 176.300 -0.853 0.000 0.900 66 R CA 0.226 56.015 56.100 -0.518 0.000 1.052 66 R CB 0.452 30.391 30.300 -0.602 0.000 1.117 66 R HN 0.381 nan 8.270 nan 0.000 0.568 67 F N -0.004 119.842 119.950 -0.172 0.000 2.578 67 F HA 0.369 4.903 4.527 0.012 0.000 0.311 67 F C -0.471 175.132 175.800 -0.328 0.000 1.094 67 F CA -1.349 56.487 58.000 -0.273 0.000 0.923 67 F CB 2.002 40.893 39.000 -0.182 0.000 1.230 67 F HN -0.239 nan 8.300 nan 0.000 0.450 68 D N 0.868 121.024 120.400 -0.408 0.000 2.523 68 D HA 0.258 4.905 4.640 0.011 0.000 0.236 68 D C -1.171 175.015 176.300 -0.190 0.000 1.094 68 D CA -0.862 52.934 54.000 -0.340 0.000 0.942 68 D CB 1.926 42.493 40.800 -0.388 0.000 1.447 68 D HN 0.486 nan 8.370 nan 0.000 0.479 69 K N 1.517 121.896 120.400 -0.035 0.000 2.447 69 K HA 0.077 4.403 4.320 0.011 0.000 0.281 69 K C -0.525 176.214 176.600 0.231 0.000 1.031 69 K CA -0.112 56.195 56.287 0.033 0.000 1.019 69 K CB 0.204 32.639 32.500 -0.108 0.000 0.918 69 K HN 0.360 nan 8.250 nan 0.000 0.476 70 N N 4.070 122.887 118.700 0.194 0.000 2.443 70 N HA 0.198 4.944 4.740 0.011 0.000 0.295 70 N C -1.137 174.257 175.510 -0.194 0.000 1.076 70 N CA -0.580 52.589 53.050 0.198 0.000 0.919 70 N CB 0.797 39.429 38.487 0.241 0.000 1.176 70 N HN 0.502 nan 8.380 nan 0.000 0.487 71 L N 2.889 123.783 121.223 -0.548 0.000 2.342 71 L HA 0.235 4.581 4.340 0.011 0.000 0.285 71 L C 0.783 177.452 176.870 -0.334 0.000 1.095 71 L CA -0.596 53.858 54.840 -0.643 0.000 0.843 71 L CB 0.086 41.484 42.059 -1.100 0.000 1.201 71 L HN 0.682 nan 8.230 nan 0.000 0.445 72 S N 1.639 117.183 115.700 -0.260 0.000 2.598 72 S HA -0.059 4.417 4.470 0.011 0.000 0.256 72 S C 0.871 175.339 174.600 -0.221 0.000 1.350 72 S CA -0.348 57.742 58.200 -0.183 0.000 0.984 72 S CB 1.069 64.184 63.200 -0.143 0.000 0.930 72 S HN 0.630 nan 8.310 nan 0.000 0.577 73 Q N 1.120 120.802 119.800 -0.198 0.000 2.124 73 Q HA -0.037 4.310 4.340 0.011 0.000 0.202 73 Q C 2.228 178.031 176.000 -0.328 0.000 0.977 73 Q CA 2.261 57.871 55.803 -0.321 0.000 0.850 73 Q CB -1.223 27.369 28.738 -0.243 0.000 0.901 73 Q HN 0.899 nan 8.270 nan 0.000 0.429 74 A N 0.279 123.026 122.820 -0.123 0.000 1.883 74 A HA -0.179 4.147 4.320 0.011 0.000 0.217 74 A C 2.143 179.691 177.584 -0.060 0.000 1.186 74 A CA 1.648 53.684 52.037 -0.000 0.000 0.624 74 A CB -0.914 18.102 19.000 0.027 0.000 0.822 74 A HN 0.464 nan 8.150 nan 0.000 0.444 75 L N -0.999 120.115 121.223 -0.182 0.000 2.083 75 L HA -0.197 4.149 4.340 0.011 0.000 0.209 75 L C 2.601 179.307 176.870 -0.274 0.000 1.083 75 L CA 1.681 56.355 54.840 -0.277 0.000 0.752 75 L CB -0.490 41.306 42.059 -0.438 0.000 0.899 75 L HN 0.411 nan 8.230 nan 0.000 0.433 76 K N -0.522 119.695 120.400 -0.304 0.000 2.097 76 K HA -0.155 4.171 4.320 0.011 0.000 0.206 76 K C 2.038 178.539 176.600 -0.165 0.000 1.049 76 K CA 1.307 57.419 56.287 -0.292 0.000 0.933 76 K CB -0.127 32.155 32.500 -0.364 0.000 0.717 76 K HN 0.083 nan 8.250 nan 0.000 0.442 77 F N 0.477 120.380 119.950 -0.078 0.000 2.206 77 F HA -0.127 4.406 4.527 0.010 0.000 0.298 77 F C 2.209 177.989 175.800 -0.034 0.000 1.090 77 F CA 0.540 58.525 58.000 -0.027 0.000 1.323 77 F CB -0.776 38.208 39.000 -0.026 0.000 1.028 77 F HN -0.246 nan 8.300 nan 0.000 0.492 78 V N 0.053 119.982 119.914 0.024 0.000 2.515 78 V HA -0.238 3.888 4.120 0.011 0.000 0.250 78 V C 2.504 178.242 176.094 -0.593 0.000 1.058 78 V CA 1.606 63.678 62.300 -0.380 0.000 1.064 78 V CB -0.717 30.986 31.823 -0.200 0.000 0.675 78 V HN 0.234 nan 8.190 nan 0.000 0.461 79 R N 0.252 120.576 120.500 -0.294 0.000 2.200 79 R HA -0.192 4.154 4.340 0.011 0.000 0.234 79 R C 1.802 177.984 176.300 -0.198 0.000 1.127 79 R CA 1.591 57.529 56.100 -0.269 0.000 0.989 79 R CB -0.282 29.888 30.300 -0.216 0.000 0.869 79 R HN 0.477 nan 8.270 nan 0.000 0.459 80 D N -0.213 120.159 120.400 -0.047 0.000 2.218 80 D HA -0.172 4.474 4.640 0.011 0.000 0.204 80 D C 1.270 177.653 176.300 0.138 0.000 0.976 80 D CA 1.349 55.428 54.000 0.131 0.000 0.853 80 D CB 0.001 41.051 40.800 0.416 0.000 0.939 80 D HN 0.513 nan 8.370 nan 0.000 0.481 81 F N -2.152 117.842 119.950 0.074 0.000 2.752 81 F HA 0.556 5.089 4.527 0.010 0.000 0.310 81 F C 1.734 177.623 175.800 0.148 0.000 1.097 81 F CA -0.261 57.772 58.000 0.055 0.000 1.238 81 F CB -0.121 38.843 39.000 -0.061 0.000 1.061 81 F HN -0.122 nan 8.300 nan 0.000 0.591 82 A N 0.933 123.614 122.820 -0.232 0.000 2.238 82 A HA 0.576 4.902 4.320 0.011 0.000 0.210 82 A C 1.841 179.222 177.584 -0.339 0.000 1.179 82 A CA 0.583 52.575 52.037 -0.075 0.000 0.827 82 A CB -1.246 17.678 19.000 -0.126 0.000 0.856 82 A HN 0.791 nan 8.150 nan 0.000 0.488 83 G N 1.254 109.663 108.800 -0.652 0.000 2.594 83 G HA2 -0.365 3.602 3.960 0.011 0.000 0.297 83 G HA3 -0.365 3.602 3.960 0.011 0.000 0.297 83 G C 0.101 174.653 174.900 -0.580 0.000 1.273 83 G CA 0.480 44.925 45.100 -1.092 0.000 0.974 83 G HN 0.929 nan 8.290 nan 0.000 0.552 84 D N 1.478 121.582 120.400 -0.493 0.000 2.881 84 D HA 0.457 5.103 4.640 0.011 0.000 0.240 84 D C 1.107 177.389 176.300 -0.030 0.000 1.249 84 D CA 0.724 54.628 54.000 -0.160 0.000 0.839 84 D CB -0.463 40.308 40.800 -0.048 0.000 1.042 84 D HN 0.822 nan 8.370 nan 0.000 0.475 85 G N -0.130 108.654 108.800 -0.027 0.000 2.683 85 G HA2 0.208 4.174 3.960 0.011 0.000 0.260 85 G HA3 0.208 4.174 3.960 0.011 0.000 0.260 85 G C 1.049 176.025 174.900 0.127 0.000 1.238 85 G CA -0.706 44.452 45.100 0.096 0.000 0.934 85 G HN 0.273 nan 8.290 nan 0.000 0.534 86 L N -1.005 120.317 121.223 0.165 0.000 2.083 86 L HA -0.061 4.285 4.340 0.011 0.000 0.209 86 L C 2.490 179.541 176.870 0.303 0.000 1.083 86 L CA 0.944 55.941 54.840 0.261 0.000 0.752 86 L CB -0.325 41.840 42.059 0.178 0.000 0.899 86 L HN 0.522 nan 8.230 nan 0.000 0.433 87 F N 0.809 120.785 119.950 0.043 0.000 2.259 87 F HA -0.138 4.395 4.527 0.010 0.000 0.298 87 F C 2.214 177.957 175.800 -0.094 0.000 1.088 87 F CA 1.574 59.565 58.000 -0.015 0.000 1.358 87 F CB -0.125 38.862 39.000 -0.022 0.000 1.040 87 F HN 0.065 nan 8.300 nan 0.000 0.505 88 T N -2.063 112.420 114.554 -0.118 0.000 3.228 88 T HA 0.321 4.678 4.350 0.011 0.000 0.278 88 T C 0.250 174.746 174.700 -0.340 0.000 1.014 88 T CA 0.111 62.014 62.100 -0.329 0.000 0.904 88 T CB -0.802 67.902 68.868 -0.273 0.000 1.110 88 T HN 0.169 nan 8.240 nan 0.000 0.541 89 S N -0.104 115.453 115.700 -0.239 0.000 2.638 89 S HA 0.723 5.199 4.470 0.011 0.000 0.298 89 S C -0.611 173.766 174.600 -0.371 0.000 1.111 89 S CA -1.162 56.904 58.200 -0.223 0.000 1.027 89 S CB 0.772 63.992 63.200 0.032 0.000 1.064 89 S HN 0.495 nan 8.310 nan 0.000 0.525 90 W N 0.867 121.999 121.300 -0.279 0.000 2.184 90 W HA 0.325 4.991 4.660 0.010 0.000 0.338 90 W C 1.657 177.881 176.519 -0.492 0.000 1.257 90 W CA -0.417 56.700 57.345 -0.380 0.000 1.243 90 W CB 0.131 29.300 29.460 -0.485 0.000 1.122 90 W HN 0.723 nan 8.180 nan 0.000 0.585 91 T N 0.521 114.917 114.554 -0.264 0.000 2.803 91 T HA -0.286 4.070 4.350 0.011 0.000 0.269 91 T C 1.364 175.978 174.700 -0.143 0.000 1.052 91 T CA 2.123 63.888 62.100 -0.559 0.000 1.136 91 T CB -0.419 68.156 68.868 -0.489 0.000 0.864 91 T HN 0.575 nan 8.240 nan 0.000 0.467 92 H N 0.716 119.818 119.070 0.054 0.000 2.547 92 H HA 0.305 4.867 4.556 0.010 0.000 0.272 92 H C 0.581 175.992 175.328 0.138 0.000 0.989 92 H CA -0.010 56.090 56.048 0.086 0.000 1.214 92 H CB -0.456 29.324 29.762 0.030 0.000 1.389 92 H HN 0.306 nan 8.280 nan 0.000 0.577 93 E N 1.729 121.837 120.200 -0.154 0.000 2.376 93 E HA -0.040 4.316 4.350 0.011 0.000 0.266 93 E C 0.853 177.559 176.600 0.177 0.000 1.009 93 E CA -0.189 56.232 56.400 0.035 0.000 0.902 93 E CB 1.211 30.919 29.700 0.012 0.000 0.972 93 E HN 0.468 nan 8.360 nan 0.000 0.439 94 K N 3.423 123.918 120.400 0.159 0.000 2.113 94 K HA -0.225 4.101 4.320 0.011 0.000 0.208 94 K C 1.175 177.857 176.600 0.137 0.000 1.047 94 K CA 1.441 57.815 56.287 0.145 0.000 0.928 94 K CB 0.132 32.698 32.500 0.111 0.000 0.716 94 K HN 0.330 nan 8.250 nan 0.000 0.446 95 N N -0.346 118.433 118.700 0.132 0.000 2.459 95 N HA -0.119 4.628 4.740 0.011 0.000 0.181 95 N C 1.047 176.630 175.510 0.122 0.000 1.046 95 N CA 0.749 53.865 53.050 0.110 0.000 0.904 95 N CB -0.136 38.413 38.487 0.102 0.000 0.964 95 N HN 0.387 nan 8.380 nan 0.000 0.444 96 W N 2.229 123.550 121.300 0.036 0.000 2.413 96 W HA -0.031 4.635 4.660 0.010 0.000 0.315 96 W C 1.945 178.513 176.519 0.082 0.000 1.186 96 W CA 1.294 58.662 57.345 0.040 0.000 1.326 96 W CB -0.061 29.397 29.460 -0.005 0.000 1.153 96 W HN -0.125 nan 8.180 nan 0.000 0.489 97 K N 0.311 120.842 120.400 0.220 0.000 2.044 97 K HA -0.276 4.050 4.320 0.011 0.000 0.210 97 K C 2.041 178.584 176.600 -0.096 0.000 1.049 97 K CA 2.068 58.374 56.287 0.032 0.000 0.927 97 K CB -0.502 32.124 32.500 0.210 0.000 0.713 97 K HN 0.121 nan 8.250 nan 0.000 0.443 98 K N 0.894 121.279 120.400 -0.024 0.000 2.026 98 K HA -0.126 4.200 4.320 0.011 0.000 0.208 98 K C 2.184 178.739 176.600 -0.074 0.000 1.048 98 K CA 1.319 57.591 56.287 -0.025 0.000 0.929 98 K CB -0.150 32.360 32.500 0.017 0.000 0.713 98 K HN 0.155 nan 8.250 nan 0.000 0.439 99 A N 0.202 122.962 122.820 -0.101 0.000 1.902 99 A HA -0.214 4.112 4.320 0.011 0.000 0.217 99 A C 1.991 179.467 177.584 -0.180 0.000 1.181 99 A CA 1.964 53.940 52.037 -0.102 0.000 0.623 99 A CB -0.997 17.964 19.000 -0.065 0.000 0.818 99 A HN 0.645 nan 8.150 nan 0.000 0.443 100 H N 0.634 119.395 119.070 -0.516 0.000 2.319 100 H HA -0.138 4.424 4.556 0.010 0.000 0.299 100 H C 1.955 177.116 175.328 -0.277 0.000 1.092 100 H CA 2.290 57.997 56.048 -0.569 0.000 1.302 100 H CB -0.105 28.915 29.762 -1.237 0.000 1.373 100 H HN 0.420 nan 8.280 nan 0.000 0.497 101 N N 0.138 118.685 118.700 -0.254 0.000 2.120 101 N HA -0.111 4.635 4.740 0.011 0.000 0.188 101 N C 2.119 177.546 175.510 -0.138 0.000 1.024 101 N CA 1.546 54.486 53.050 -0.184 0.000 0.852 101 N CB -0.182 38.265 38.487 -0.067 0.000 1.003 101 N HN 0.464 nan 8.380 nan 0.000 0.424 102 I N 0.496 121.009 120.570 -0.094 0.000 2.353 102 I HA -0.125 4.051 4.170 0.011 0.000 0.248 102 I C 1.799 177.902 176.117 -0.023 0.000 1.119 102 I CA 0.700 61.972 61.300 -0.046 0.000 1.417 102 I CB 0.002 37.992 38.000 -0.016 0.000 1.078 102 I HN 0.037 nan 8.210 nan 0.000 0.421 103 L N -0.552 120.665 121.223 -0.010 0.000 2.375 103 L HA -0.075 4.271 4.340 0.011 0.000 0.215 103 L C 2.357 179.321 176.870 0.157 0.000 1.108 103 L CA 0.080 54.989 54.840 0.114 0.000 0.830 103 L CB -0.232 41.955 42.059 0.214 0.000 0.959 103 L HN 0.218 nan 8.230 nan 0.000 0.457 104 L N 1.435 122.646 121.223 -0.020 0.000 2.021 104 L HA -0.178 4.168 4.340 0.011 0.000 0.215 104 L C -0.401 176.504 176.870 0.057 0.000 1.074 104 L CA 2.429 57.257 54.840 -0.020 0.000 0.760 104 L CB -1.481 40.453 42.059 -0.208 0.000 0.889 104 L HN 0.117 nan 8.230 nan 0.000 0.433 105 P HA -0.069 nan 4.420 nan 0.000 0.222 105 P C 1.609 178.856 177.300 -0.088 0.000 1.147 105 P CA 1.237 64.303 63.100 -0.056 0.000 0.790 105 P CB -0.009 31.627 31.700 -0.106 0.000 0.780 106 S N -1.982 113.677 115.700 -0.069 0.000 2.555 106 S HA 0.047 4.523 4.470 0.011 0.000 0.230 106 S C 0.700 175.152 174.600 -0.247 0.000 0.978 106 S CA 0.769 58.877 58.200 -0.154 0.000 0.934 106 S CB -0.670 62.483 63.200 -0.077 0.000 0.766 106 S HN 0.153 nan 8.310 nan 0.000 0.533 107 F N 1.076 121.119 119.950 0.154 0.000 2.781 107 F HA 0.270 4.803 4.527 0.011 0.000 0.322 107 F C 1.126 177.008 175.800 0.138 0.000 1.108 107 F CA -0.647 57.477 58.000 0.205 0.000 1.179 107 F CB 0.062 39.144 39.000 0.136 0.000 1.072 107 F HN -0.000 nan 8.300 nan 0.000 0.545 108 S N -0.501 115.309 115.700 0.182 0.000 2.600 108 S HA 0.060 4.536 4.470 0.011 0.000 0.265 108 S C 1.336 175.998 174.600 0.103 0.000 1.325 108 S CA -0.401 57.865 58.200 0.111 0.000 1.002 108 S CB 1.162 64.383 63.200 0.035 0.000 0.921 108 S HN 0.240 nan 8.310 nan 0.000 0.554 109 Q N 0.510 120.364 119.800 0.091 0.000 2.152 109 Q HA -0.171 4.175 4.340 0.011 0.000 0.206 109 Q C 2.051 178.085 176.000 0.056 0.000 0.985 109 Q CA 1.935 57.800 55.803 0.104 0.000 0.863 109 Q CB -0.458 28.347 28.738 0.112 0.000 0.904 109 Q HN 0.758 nan 8.270 nan 0.000 0.422 110 Q N -0.750 119.045 119.800 -0.008 0.000 2.170 110 Q HA -0.037 4.309 4.340 0.011 0.000 0.203 110 Q C 1.903 177.798 176.000 -0.175 0.000 0.976 110 Q CA 1.439 57.182 55.803 -0.101 0.000 0.858 110 Q CB -0.471 28.211 28.738 -0.095 0.000 0.907 110 Q HN 0.521 nan 8.270 nan 0.000 0.433 111 A N 0.292 123.028 122.820 -0.139 0.000 2.067 111 A HA -0.103 4.224 4.320 0.011 0.000 0.219 111 A C 1.941 179.345 177.584 -0.299 0.000 1.158 111 A CA 0.862 52.748 52.037 -0.253 0.000 0.661 111 A CB -0.262 18.617 19.000 -0.202 0.000 0.801 111 A HN 0.196 nan 8.150 nan 0.000 0.452 112 M N -0.047 119.493 119.600 -0.099 0.000 2.279 112 M HA -0.101 4.386 4.480 0.011 0.000 0.264 112 M C 1.688 177.891 176.300 -0.161 0.000 1.062 112 M CA 1.282 56.551 55.300 -0.052 0.000 1.099 112 M CB -1.102 31.452 32.600 -0.075 0.000 1.394 112 M HN 0.415 nan 8.290 nan 0.000 0.426 113 K N -0.218 119.955 120.400 -0.379 0.000 2.097 113 K HA -0.085 4.241 4.320 0.011 0.000 0.206 113 K C 2.078 178.542 176.600 -0.227 0.000 1.049 113 K CA 1.353 57.333 56.287 -0.513 0.000 0.933 113 K CB -0.449 31.645 32.500 -0.678 0.000 0.717 113 K HN 0.473 nan 8.250 nan 0.000 0.442 114 G N -0.367 108.275 108.800 -0.263 0.000 2.464 114 G HA2 -0.175 3.791 3.960 0.011 0.000 0.217 114 G HA3 -0.175 3.791 3.960 0.011 0.000 0.217 114 G C 0.914 175.752 174.900 -0.103 0.000 1.138 114 G CA 0.334 45.305 45.100 -0.216 0.000 0.793 114 G HN 0.195 nan 8.290 nan 0.000 0.539 115 Y N -0.564 119.739 120.300 0.005 0.000 2.517 115 Y HA 0.127 4.683 4.550 0.010 0.000 0.281 115 Y C 2.326 178.247 175.900 0.034 0.000 1.125 115 Y CA -0.124 57.983 58.100 0.013 0.000 1.283 115 Y CB -0.691 37.749 38.460 -0.034 0.000 1.042 115 Y HN 0.409 nan 8.280 nan 0.000 0.547 116 H N 0.239 119.389 119.070 0.134 0.000 2.319 116 H HA -0.201 4.361 4.556 0.010 0.000 0.297 116 H C 2.272 177.682 175.328 0.136 0.000 1.097 116 H CA 1.952 58.108 56.048 0.181 0.000 1.285 116 H CB -0.049 29.856 29.762 0.238 0.000 1.368 116 H HN 0.226 nan 8.280 nan 0.000 0.495 117 A N 0.377 123.289 122.820 0.154 0.000 1.908 117 A HA -0.223 4.103 4.320 0.011 0.000 0.218 117 A C 2.500 180.090 177.584 0.009 0.000 1.181 117 A CA 2.046 54.126 52.037 0.072 0.000 0.627 117 A CB -0.703 18.347 19.000 0.084 0.000 0.818 117 A HN 0.560 nan 8.150 nan 0.000 0.445 118 M N -1.258 118.364 119.600 0.038 0.000 2.175 118 M HA -0.087 4.400 4.480 0.011 0.000 0.264 118 M C 2.370 178.670 176.300 -0.001 0.000 1.063 118 M CA 1.433 56.748 55.300 0.025 0.000 1.119 118 M CB -0.418 32.218 32.600 0.060 0.000 1.377 118 M HN 0.410 nan 8.290 nan 0.000 0.415 119 M N -0.546 119.039 119.600 -0.026 0.000 2.108 119 M HA -0.182 4.304 4.480 0.011 0.000 0.261 119 M C 2.157 178.399 176.300 -0.096 0.000 1.066 119 M CA 1.283 56.546 55.300 -0.061 0.000 1.107 119 M CB -0.606 31.942 32.600 -0.087 0.000 1.356 119 M HN 0.127 nan 8.290 nan 0.000 0.406 120 V N 0.565 120.376 119.914 -0.172 0.000 2.407 120 V HA -0.271 3.855 4.120 0.011 0.000 0.248 120 V C 2.202 178.255 176.094 -0.067 0.000 1.055 120 V CA 1.972 64.184 62.300 -0.146 0.000 1.049 120 V CB -0.776 30.945 31.823 -0.170 0.000 0.662 120 V HN 0.517 nan 8.190 nan 0.000 0.455 121 D N 0.430 120.806 120.400 -0.040 0.000 2.116 121 D HA -0.195 4.451 4.640 0.011 0.000 0.193 121 D C 2.025 178.326 176.300 0.001 0.000 0.998 121 D CA 1.646 55.638 54.000 -0.014 0.000 0.836 121 D CB 0.018 40.817 40.800 -0.002 0.000 0.951 121 D HN 0.316 nan 8.370 nan 0.000 0.449 122 I N 1.222 121.805 120.570 0.023 0.000 2.353 122 I HA -0.114 4.062 4.170 0.011 0.000 0.248 122 I C 2.680 178.809 176.117 0.020 0.000 1.119 122 I CA 0.689 62.036 61.300 0.079 0.000 1.417 122 I CB -1.598 36.478 38.000 0.126 0.000 1.078 122 I HN -0.032 nan 8.210 nan 0.000 0.421 123 A N 0.738 123.539 122.820 -0.032 0.000 1.933 123 A HA -0.116 4.210 4.320 0.011 0.000 0.218 123 A C 2.558 180.050 177.584 -0.152 0.000 1.175 123 A CA 1.500 53.485 52.037 -0.087 0.000 0.628 123 A CB -0.867 18.091 19.000 -0.070 0.000 0.814 123 A HN 0.232 nan 8.150 nan 0.000 0.444 124 V N 0.066 119.906 119.914 -0.123 0.000 2.343 124 V HA -0.310 3.816 4.120 0.011 0.000 0.247 124 V C 2.634 178.602 176.094 -0.210 0.000 1.051 124 V CA 2.203 64.413 62.300 -0.151 0.000 1.036 124 V CB -0.853 30.912 31.823 -0.096 0.000 0.654 124 V HN 0.643 nan 8.190 nan 0.000 0.451 125 Q N -0.732 118.949 119.800 -0.197 0.000 2.096 125 Q HA -0.247 4.099 4.340 0.011 0.000 0.204 125 Q C 2.291 177.886 176.000 -0.675 0.000 0.982 125 Q CA 1.872 57.489 55.803 -0.309 0.000 0.850 125 Q CB -0.341 28.323 28.738 -0.123 0.000 0.901 125 Q HN 0.559 nan 8.270 nan 0.000 0.422 126 L N 0.228 121.001 121.223 -0.751 0.000 2.017 126 L HA -0.162 4.185 4.340 0.011 0.000 0.208 126 L C 2.166 178.502 176.870 -0.889 0.000 1.073 126 L CA 1.409 55.620 54.840 -1.049 0.000 0.745 126 L CB -0.448 41.162 42.059 -0.749 0.000 0.894 126 L HN -0.034 nan 8.230 nan 0.000 0.432 127 V N -0.297 119.303 119.914 -0.524 0.000 2.332 127 V HA -0.294 3.833 4.120 0.011 0.000 0.248 127 V C 2.709 178.739 176.094 -0.106 0.000 1.055 127 V CA 1.779 63.948 62.300 -0.218 0.000 1.038 127 V CB -0.731 30.971 31.823 -0.202 0.000 0.651 127 V HN 0.545 nan 8.190 nan 0.000 0.450 128 Q N -0.010 119.659 119.800 -0.219 0.000 2.084 128 Q HA -0.238 4.108 4.340 0.011 0.000 0.202 128 Q C 2.305 178.230 176.000 -0.125 0.000 0.978 128 Q CA 1.886 57.600 55.803 -0.149 0.000 0.844 128 Q CB -0.399 28.236 28.738 -0.173 0.000 0.898 128 Q HN 0.683 nan 8.270 nan 0.000 0.426 129 K N -0.333 119.908 120.400 -0.265 0.000 2.032 129 K HA -0.184 4.143 4.320 0.011 0.000 0.209 129 K C 1.799 178.446 176.600 0.078 0.000 1.048 129 K CA 1.520 57.702 56.287 -0.175 0.000 0.927 129 K CB -0.128 32.162 32.500 -0.350 0.000 0.712 129 K HN 0.150 nan 8.250 nan 0.000 0.441 130 W N 1.876 123.083 121.300 -0.156 0.000 2.402 130 W HA -0.049 4.617 4.660 0.010 0.000 0.286 130 W C 1.973 178.507 176.519 0.026 0.000 1.221 130 W CA 0.399 57.644 57.345 -0.166 0.000 1.257 130 W CB -0.607 28.571 29.460 -0.469 0.000 1.120 130 W HN 0.218 nan 8.180 nan 0.000 0.551 131 E N 0.117 120.543 120.200 0.377 0.000 2.153 131 E HA -0.160 4.196 4.350 0.011 0.000 0.194 131 E C 1.791 178.461 176.600 0.118 0.000 0.988 131 E CA 1.110 57.664 56.400 0.258 0.000 0.811 131 E CB -0.327 29.446 29.700 0.122 0.000 0.746 131 E HN 0.380 nan 8.360 nan 0.000 0.466 132 R N 0.141 120.685 120.500 0.074 0.000 2.317 132 R HA 0.206 4.552 4.340 0.011 0.000 0.208 132 R C 0.629 176.937 176.300 0.013 0.000 0.914 132 R CA -0.203 55.912 56.100 0.024 0.000 1.060 132 R CB 0.179 30.475 30.300 -0.007 0.000 1.015 132 R HN 0.032 nan 8.270 nan 0.000 0.498 133 L N 1.771 123.007 121.223 0.021 0.000 2.461 133 L HA 0.030 4.377 4.340 0.011 0.000 0.272 133 L C 0.604 177.459 176.870 -0.023 0.000 1.197 133 L CA -0.068 54.760 54.840 -0.020 0.000 0.836 133 L CB 0.184 42.206 42.059 -0.062 0.000 1.105 133 L HN 0.154 nan 8.230 nan 0.000 0.477 134 N N 1.006 119.685 118.700 -0.035 0.000 2.347 134 N HA 0.110 4.856 4.740 0.011 0.000 0.253 134 N C 0.864 176.350 175.510 -0.041 0.000 1.274 134 N CA 0.265 53.297 53.050 -0.030 0.000 0.941 134 N CB 0.875 39.346 38.487 -0.027 0.000 1.200 134 N HN 0.735 nan 8.380 nan 0.000 0.514 135 A N 0.650 123.450 122.820 -0.033 0.000 1.917 135 A HA -0.241 4.086 4.320 0.011 0.000 0.219 135 A C 1.892 179.447 177.584 -0.049 0.000 1.182 135 A CA 2.668 54.683 52.037 -0.037 0.000 0.633 135 A CB -1.471 17.513 19.000 -0.027 0.000 0.819 135 A HN 0.853 nan 8.150 nan 0.000 0.448 136 D N -0.154 120.222 120.400 -0.040 0.000 2.348 136 D HA 0.125 4.771 4.640 0.011 0.000 0.216 136 D C 0.877 177.149 176.300 -0.045 0.000 0.970 136 D CA 0.978 54.957 54.000 -0.034 0.000 0.889 136 D CB -0.323 40.468 40.800 -0.015 0.000 0.912 136 D HN 0.789 nan 8.370 nan 0.000 0.524 137 E N 0.127 120.282 120.200 -0.075 0.000 2.283 137 E HA 0.447 4.803 4.350 0.011 0.000 0.271 137 E C 0.166 176.675 176.600 -0.151 0.000 1.031 137 E CA -0.631 55.707 56.400 -0.104 0.000 0.868 137 E CB 1.148 30.771 29.700 -0.129 0.000 1.094 137 E HN 0.755 nan 8.360 nan 0.000 0.401 138 H N 0.263 119.207 119.070 -0.210 0.000 2.771 138 H HA 0.584 5.147 4.556 0.011 0.000 0.344 138 H C -0.794 174.367 175.328 -0.278 0.000 1.260 138 H CA -1.070 54.799 56.048 -0.298 0.000 1.276 138 H CB 0.918 30.526 29.762 -0.257 0.000 1.881 138 H HN 0.323 nan 8.280 nan 0.000 0.615 139 I N 0.987 121.403 120.570 -0.258 0.000 2.433 139 I HA 0.133 4.309 4.170 0.011 0.000 0.292 139 I C -0.301 175.716 176.117 -0.167 0.000 1.001 139 I CA -0.554 60.525 61.300 -0.368 0.000 1.119 139 I CB 2.128 39.670 38.000 -0.764 0.000 1.289 139 I HN 0.486 nan 8.210 nan 0.000 0.438 140 E N 5.200 125.337 120.200 -0.104 0.000 2.044 140 E HA 0.148 4.505 4.350 0.011 0.000 0.282 140 E C 0.574 177.132 176.600 -0.070 0.000 1.031 140 E CA -0.284 56.081 56.400 -0.059 0.000 0.824 140 E CB 1.648 31.346 29.700 -0.004 0.000 1.076 140 E HN 0.438 nan 8.360 nan 0.000 0.395 141 V N 5.455 125.255 119.914 -0.190 0.000 2.229 141 V HA -0.170 3.957 4.120 0.011 0.000 0.243 141 V C -0.995 175.105 176.094 0.010 0.000 1.042 141 V CA 1.584 63.807 62.300 -0.128 0.000 1.000 141 V CB -1.110 30.505 31.823 -0.347 0.000 0.637 141 V HN 0.573 nan 8.190 nan 0.000 0.446 142 P HA -0.114 nan 4.420 nan 0.000 0.218 142 P C 1.386 178.703 177.300 0.028 0.000 1.149 142 P CA 1.224 64.321 63.100 -0.004 0.000 0.817 142 P CB 0.037 31.703 31.700 -0.057 0.000 0.785 143 E N -0.376 119.842 120.200 0.030 0.000 2.051 143 E HA -0.163 4.193 4.350 0.011 0.000 0.192 143 E C 1.791 178.446 176.600 0.091 0.000 0.991 143 E CA 1.254 57.683 56.400 0.047 0.000 0.799 143 E CB -0.810 28.913 29.700 0.037 0.000 0.748 143 E HN 0.206 nan 8.360 nan 0.000 0.449 144 D N -0.666 119.829 120.400 0.159 0.000 2.183 144 D HA -0.075 4.571 4.640 0.011 0.000 0.203 144 D C 1.679 178.118 176.300 0.231 0.000 0.969 144 D CA 0.730 54.895 54.000 0.275 0.000 0.842 144 D CB 0.018 41.090 40.800 0.452 0.000 0.957 144 D HN 0.113 nan 8.370 nan 0.000 0.484 145 M N 0.155 119.860 119.600 0.175 0.000 2.229 145 M HA -0.066 4.421 4.480 0.011 0.000 0.264 145 M C 2.012 178.380 176.300 0.115 0.000 1.063 145 M CA 1.017 56.402 55.300 0.142 0.000 1.114 145 M CB -1.127 31.544 32.600 0.118 0.000 1.387 145 M HN -0.083 nan 8.290 nan 0.000 0.420 146 T N 0.074 114.681 114.554 0.089 0.000 2.857 146 T HA -0.034 4.323 4.350 0.011 0.000 0.266 146 T C 2.000 176.728 174.700 0.047 0.000 1.048 146 T CA 0.873 63.025 62.100 0.086 0.000 1.139 146 T CB -0.034 68.883 68.868 0.082 0.000 0.874 146 T HN 0.361 nan 8.240 nan 0.000 0.455 147 R N 0.530 121.014 120.500 -0.027 0.000 2.091 147 R HA -0.024 4.322 4.340 0.011 0.000 0.238 147 R C 2.463 178.642 176.300 -0.203 0.000 1.136 147 R CA 1.212 57.172 56.100 -0.233 0.000 0.959 147 R CB -0.643 29.325 30.300 -0.553 0.000 0.856 147 R HN 0.316 nan 8.270 nan 0.000 0.437 148 L N 0.878 122.107 121.223 0.010 0.000 1.994 148 L HA -0.193 4.153 4.340 0.011 0.000 0.208 148 L C 2.533 179.484 176.870 0.136 0.000 1.071 148 L CA 2.252 57.186 54.840 0.156 0.000 0.745 148 L CB -0.575 41.616 42.059 0.220 0.000 0.892 148 L HN 0.308 nan 8.230 nan 0.000 0.431 149 T N -2.250 112.390 114.554 0.143 0.000 2.821 149 T HA -0.171 4.186 4.350 0.011 0.000 0.267 149 T C 1.951 176.771 174.700 0.200 0.000 1.046 149 T CA 1.460 63.671 62.100 0.186 0.000 1.139 149 T CB -0.805 68.177 68.868 0.190 0.000 0.871 149 T HN 0.377 nan 8.240 nan 0.000 0.454 150 L N 1.037 122.361 121.223 0.167 0.000 2.012 150 L HA -0.100 4.246 4.340 0.011 0.000 0.210 150 L C 2.700 179.742 176.870 0.286 0.000 1.073 150 L CA 1.875 56.817 54.840 0.169 0.000 0.748 150 L CB -0.635 41.435 42.059 0.019 0.000 0.891 150 L HN 0.203 nan 8.230 nan 0.000 0.431 151 D N -0.960 119.568 120.400 0.214 0.000 2.144 151 D HA -0.148 4.499 4.640 0.011 0.000 0.199 151 D C 2.176 178.562 176.300 0.144 0.000 0.984 151 D CA 1.463 55.593 54.000 0.216 0.000 0.834 151 D CB -0.184 40.679 40.800 0.105 0.000 0.955 151 D HN 0.228 nan 8.370 nan 0.000 0.465 152 T N 0.461 115.112 114.554 0.161 0.000 2.737 152 T HA -0.052 4.304 4.350 0.011 0.000 0.265 152 T C 2.147 176.968 174.700 0.201 0.000 1.038 152 T CA 0.602 62.801 62.100 0.164 0.000 1.144 152 T CB -0.231 68.752 68.868 0.192 0.000 0.866 152 T HN 0.149 nan 8.240 nan 0.000 0.434 153 I N 1.275 121.983 120.570 0.229 0.000 2.361 153 I HA -0.094 4.082 4.170 0.011 0.000 0.251 153 I C 2.844 179.051 176.117 0.150 0.000 1.133 153 I CA 1.112 62.512 61.300 0.168 0.000 1.413 153 I CB -0.680 37.396 38.000 0.126 0.000 1.073 153 I HN 0.307 nan 8.210 nan 0.000 0.424 154 G N 1.047 109.939 108.800 0.153 0.000 2.418 154 G HA2 -0.190 3.777 3.960 0.011 0.000 0.217 154 G HA3 -0.190 3.777 3.960 0.011 0.000 0.217 154 G C 1.709 176.402 174.900 -0.346 0.000 1.158 154 G CA 0.532 45.551 45.100 -0.133 0.000 0.771 154 G HN 0.258 nan 8.290 nan 0.000 0.545 155 L N -0.118 120.990 121.223 -0.192 0.000 2.044 155 L HA -0.064 4.282 4.340 0.011 0.000 0.205 155 L C 2.908 179.744 176.870 -0.056 0.000 1.075 155 L CA 0.799 55.540 54.840 -0.165 0.000 0.747 155 L CB -0.359 41.650 42.059 -0.085 0.000 0.903 155 L HN 0.246 nan 8.230 nan 0.000 0.435 156 C N -0.352 118.964 119.300 0.028 0.000 2.448 156 C HA 0.021 4.487 4.460 0.011 0.000 0.280 156 C C 2.660 177.666 174.990 0.028 0.000 1.398 156 C CA 0.555 59.605 59.018 0.052 0.000 1.774 156 C CB -1.355 26.388 27.740 0.006 0.000 1.888 156 C HN 0.682 nan 8.230 nan 0.000 0.519 157 G N 0.137 108.979 108.800 0.071 0.000 2.437 157 G HA2 0.114 4.081 3.960 0.011 0.000 0.212 157 G HA3 0.114 4.081 3.960 0.011 0.000 0.212 157 G C 0.815 175.886 174.900 0.285 0.000 1.174 157 G CA 0.890 46.093 45.100 0.171 0.000 0.811 157 G HN 0.656 nan 8.290 nan 0.000 0.537 158 F N -2.291 117.600 119.950 -0.099 0.000 2.656 158 F HA 0.427 4.960 4.527 0.010 0.000 0.363 158 F C 0.108 175.862 175.800 -0.077 0.000 1.313 158 F CA -0.633 57.307 58.000 -0.100 0.000 1.089 158 F CB -0.489 38.434 39.000 -0.128 0.000 1.247 158 F HN 0.028 nan 8.300 nan 0.000 0.509 159 N N 1.858 120.420 118.700 -0.231 0.000 2.727 159 N HA -0.313 4.433 4.740 0.011 0.000 0.249 159 N C -1.337 173.940 175.510 -0.390 0.000 1.048 159 N CA 0.896 53.799 53.050 -0.246 0.000 0.714 159 N CB -1.368 37.044 38.487 -0.125 0.000 0.959 159 N HN 0.801 nan 8.380 nan 0.000 0.544 160 Y N 0.171 119.940 120.300 -0.885 0.000 2.393 160 Y HA 0.537 5.093 4.550 0.010 0.000 0.341 160 Y C 0.055 175.421 175.900 -0.889 0.000 0.988 160 Y CA -1.018 56.481 58.100 -1.001 0.000 1.078 160 Y CB 1.043 38.486 38.460 -1.695 0.000 1.203 160 Y HN 0.034 nan 8.280 nan 0.000 0.453 161 R N 5.950 125.790 120.500 -1.101 0.000 2.198 161 R HA 0.192 4.539 4.340 0.011 0.000 0.339 161 R C -0.227 175.685 176.300 -0.646 0.000 1.020 161 R CA -0.302 55.376 56.100 -0.703 0.000 0.864 161 R CB 0.391 30.422 30.300 -0.449 0.000 1.105 161 R HN 0.733 nan 8.270 nan 0.000 0.463 162 F N 1.128 120.953 119.950 -0.209 0.000 2.456 162 F HA -0.034 4.499 4.527 0.010 0.000 0.298 162 F C 0.834 176.644 175.800 0.016 0.000 1.104 162 F CA 0.041 57.994 58.000 -0.078 0.000 1.435 162 F CB -0.105 38.868 39.000 -0.044 0.000 1.078 162 F HN 0.510 nan 8.300 nan 0.000 0.546 163 N N 0.263 119.045 118.700 0.137 0.000 2.725 163 N HA -0.204 4.543 4.740 0.011 0.000 0.251 163 N C 1.069 176.725 175.510 0.243 0.000 1.031 163 N CA 0.831 54.002 53.050 0.201 0.000 0.720 163 N CB -1.344 37.173 38.487 0.050 0.000 0.930 163 N HN 0.156 nan 8.380 nan 0.000 0.543 164 S N -0.920 114.830 115.700 0.084 0.000 2.419 164 S HA -0.037 4.439 4.470 0.011 0.000 0.233 164 S C 1.194 175.710 174.600 -0.139 0.000 1.016 164 S CA 0.672 58.820 58.200 -0.086 0.000 0.974 164 S CB -0.079 62.946 63.200 -0.292 0.000 0.786 164 S HN 0.434 nan 8.310 nan 0.000 0.492 165 F N -0.240 119.769 119.950 0.099 0.000 2.804 165 F HA 0.239 4.772 4.527 0.010 0.000 0.303 165 F C 0.754 176.428 175.800 -0.211 0.000 1.154 165 F CA -0.242 57.718 58.000 -0.067 0.000 1.401 165 F CB -0.509 38.399 39.000 -0.154 0.000 1.106 165 F HN 0.231 nan 8.300 nan 0.000 0.568 166 Y N -0.629 119.755 120.300 0.140 0.000 2.467 166 Y HA 0.313 4.870 4.550 0.011 0.000 0.250 166 Y C 0.567 176.507 175.900 0.065 0.000 1.155 166 Y CA -0.317 57.839 58.100 0.092 0.000 1.249 166 Y CB 0.270 38.770 38.460 0.068 0.000 1.146 166 Y HN -0.241 nan 8.280 nan 0.000 0.524 167 R N -0.383 120.213 120.500 0.161 0.000 2.744 167 R HA 0.242 4.588 4.340 0.011 0.000 0.279 167 R C -0.234 176.106 176.300 0.066 0.000 0.977 167 R CA -0.631 55.534 56.100 0.108 0.000 0.906 167 R CB 1.659 32.020 30.300 0.101 0.000 1.197 167 R HN 0.044 nan 8.270 nan 0.000 0.463 168 D N 1.056 121.486 120.400 0.051 0.000 2.149 168 D HA -0.053 4.593 4.640 0.011 0.000 0.206 168 D C -0.198 176.117 176.300 0.026 0.000 0.967 168 D CA 1.401 55.422 54.000 0.034 0.000 0.848 168 D CB 0.520 41.336 40.800 0.026 0.000 0.998 168 D HN 0.338 nan 8.370 nan 0.000 0.474 169 Q N 1.183 120.999 119.800 0.027 0.000 2.290 169 Q HA 0.325 4.672 4.340 0.011 0.000 0.259 169 Q C -2.372 173.646 176.000 0.030 0.000 0.941 169 Q CA -1.647 54.167 55.803 0.020 0.000 0.912 169 Q CB 1.698 30.443 28.738 0.012 0.000 1.244 169 Q HN -0.032 nan 8.270 nan 0.000 0.441 170 P HA -0.086 nan 4.420 nan 0.000 0.271 170 P C -0.523 176.833 177.300 0.093 0.000 1.233 170 P CA -0.277 62.849 63.100 0.044 0.000 0.789 170 P CB 0.442 32.140 31.700 -0.002 0.000 0.951 171 H N 2.919 122.023 119.070 0.056 0.000 3.134 171 H HA -0.079 4.483 4.556 0.011 0.000 0.326 171 H C -1.379 174.005 175.328 0.093 0.000 1.017 171 H CA -0.426 55.699 56.048 0.128 0.000 1.359 171 H CB 0.143 30.069 29.762 0.275 0.000 1.300 171 H HN 0.243 nan 8.280 nan 0.000 0.596 172 P HA -0.204 nan 4.420 nan 0.000 0.216 172 P C 1.531 178.958 177.300 0.211 0.000 1.150 172 P CA 1.299 64.454 63.100 0.091 0.000 0.843 172 P CB -0.218 31.485 31.700 0.004 0.000 0.787 173 F N 0.013 120.182 119.950 0.365 0.000 2.126 173 F HA -0.183 4.351 4.527 0.010 0.000 0.299 173 F C 2.038 177.792 175.800 -0.076 0.000 1.096 173 F CA 1.475 59.553 58.000 0.131 0.000 1.255 173 F CB -0.722 38.376 39.000 0.162 0.000 0.997 173 F HN -0.217 nan 8.300 nan 0.000 0.479 174 I N -0.559 120.064 120.570 0.089 0.000 2.202 174 I HA -0.304 3.872 4.170 0.011 0.000 0.242 174 I C 2.248 178.269 176.117 -0.161 0.000 1.091 174 I CA 1.710 62.923 61.300 -0.146 0.000 1.368 174 I CB -0.929 36.937 38.000 -0.224 0.000 1.058 174 I HN 0.117 nan 8.210 nan 0.000 0.410 175 T N 0.070 114.573 114.554 -0.085 0.000 2.720 175 T HA -0.179 4.177 4.350 0.011 0.000 0.268 175 T C 2.132 176.744 174.700 -0.148 0.000 1.037 175 T CA 1.892 63.939 62.100 -0.089 0.000 1.144 175 T CB -0.161 68.680 68.868 -0.046 0.000 0.864 175 T HN 0.268 nan 8.240 nan 0.000 0.444 176 S N 0.589 116.165 115.700 -0.207 0.000 2.371 176 S HA 0.072 4.548 4.470 0.011 0.000 0.224 176 S C 2.017 176.377 174.600 -0.401 0.000 1.029 176 S CA 0.892 58.922 58.200 -0.282 0.000 0.978 176 S CB -0.315 62.699 63.200 -0.310 0.000 0.833 176 S HN 0.426 nan 8.310 nan 0.000 0.466 177 M N 1.184 120.471 119.600 -0.523 0.000 2.086 177 M HA -0.105 4.382 4.480 0.011 0.000 0.261 177 M C 1.890 177.990 176.300 -0.334 0.000 1.067 177 M CA 1.502 56.488 55.300 -0.524 0.000 1.116 177 M CB -0.284 31.999 32.600 -0.528 0.000 1.348 177 M HN 0.155 nan 8.290 nan 0.000 0.407 178 V N 0.252 120.027 119.914 -0.232 0.000 2.343 178 V HA -0.273 3.853 4.120 0.011 0.000 0.247 178 V C 2.403 178.443 176.094 -0.091 0.000 1.051 178 V CA 2.111 64.344 62.300 -0.111 0.000 1.036 178 V CB -0.907 30.875 31.823 -0.069 0.000 0.654 178 V HN 0.527 nan 8.190 nan 0.000 0.451 179 R N -0.095 120.331 120.500 -0.123 0.000 2.092 179 R HA -0.089 4.257 4.340 0.011 0.000 0.231 179 R C 2.300 178.556 176.300 -0.074 0.000 1.119 179 R CA 1.388 57.439 56.100 -0.081 0.000 0.970 179 R CB -0.380 29.875 30.300 -0.075 0.000 0.864 179 R HN 0.501 nan 8.270 nan 0.000 0.440 180 A N 0.801 123.503 122.820 -0.196 0.000 1.873 180 A HA -0.153 4.173 4.320 0.011 0.000 0.215 180 A C 1.965 179.499 177.584 -0.084 0.000 1.186 180 A CA 1.055 52.963 52.037 -0.216 0.000 0.616 180 A CB -0.562 17.891 19.000 -0.912 0.000 0.823 180 A HN 0.340 nan 8.150 nan 0.000 0.442 181 L N 0.371 121.528 121.223 -0.109 0.000 2.083 181 L HA -0.145 4.201 4.340 0.011 0.000 0.209 181 L C 1.937 178.898 176.870 0.151 0.000 1.083 181 L CA 2.663 57.636 54.840 0.222 0.000 0.752 181 L CB -0.681 41.517 42.059 0.232 0.000 0.899 181 L HN 0.539 nan 8.230 nan 0.000 0.433 182 D N -1.151 119.284 120.400 0.059 0.000 2.117 182 D HA -0.258 4.389 4.640 0.011 0.000 0.197 182 D C 2.071 178.365 176.300 -0.009 0.000 0.987 182 D CA 1.216 55.234 54.000 0.030 0.000 0.829 182 D CB 0.061 40.865 40.800 0.008 0.000 0.961 182 D HN 0.418 nan 8.370 nan 0.000 0.460 183 E N 0.324 120.503 120.200 -0.035 0.000 2.051 183 E HA -0.118 4.238 4.350 0.011 0.000 0.192 183 E C 1.937 178.386 176.600 -0.251 0.000 0.991 183 E CA 1.717 58.020 56.400 -0.162 0.000 0.799 183 E CB -0.785 28.787 29.700 -0.215 0.000 0.748 183 E HN 0.271 nan 8.360 nan 0.000 0.449 184 A N 0.611 123.362 122.820 -0.116 0.000 1.917 184 A HA -0.223 4.103 4.320 0.011 0.000 0.219 184 A C 2.208 179.775 177.584 -0.029 0.000 1.182 184 A CA 2.295 54.298 52.037 -0.057 0.000 0.633 184 A CB -0.567 18.632 19.000 0.331 0.000 0.819 184 A HN 0.344 nan 8.150 nan 0.000 0.448 185 M N -0.235 119.384 119.600 0.032 0.000 2.200 185 M HA -0.047 4.439 4.480 0.011 0.000 0.265 185 M C 1.509 177.794 176.300 -0.025 0.000 1.066 185 M CA 0.988 56.314 55.300 0.044 0.000 1.127 185 M CB -1.585 31.053 32.600 0.065 0.000 1.379 185 M HN 0.382 nan 8.290 nan 0.000 0.420 186 N N 1.048 119.696 118.700 -0.086 0.000 2.244 186 N HA -0.105 4.642 4.740 0.011 0.000 0.183 186 N C 1.542 176.934 175.510 -0.198 0.000 1.016 186 N CA 0.970 53.950 53.050 -0.117 0.000 0.866 186 N CB -0.262 38.155 38.487 -0.116 0.000 0.980 186 N HN 0.430 nan 8.380 nan 0.000 0.430 187 K N 0.298 120.494 120.400 -0.340 0.000 2.152 187 K HA -0.083 4.243 4.320 0.011 0.000 0.206 187 K C 1.547 178.026 176.600 -0.201 0.000 1.048 187 K CA 0.533 56.522 56.287 -0.495 0.000 0.933 187 K CB -0.102 31.708 32.500 -1.150 0.000 0.721 187 K HN 0.025 nan 8.250 nan 0.000 0.447 188 L N 1.078 122.291 121.223 -0.018 0.000 2.081 188 L HA -0.240 4.106 4.340 0.011 0.000 0.212 188 L C 2.505 179.407 176.870 0.053 0.000 1.080 188 L CA 2.229 57.144 54.840 0.126 0.000 0.754 188 L CB -1.130 40.996 42.059 0.112 0.000 0.893 188 L HN 0.337 nan 8.230 nan 0.000 0.433 189 Q N -0.906 118.889 119.800 -0.008 0.000 2.172 189 Q HA 0.167 4.513 4.340 0.011 0.000 0.217 189 Q C 1.018 176.997 176.000 -0.034 0.000 0.832 189 Q CA -0.156 55.644 55.803 -0.005 0.000 1.010 189 Q CB -0.547 28.192 28.738 0.001 0.000 1.133 189 Q HN 0.395 nan 8.270 nan 0.000 0.489 190 R N 0.674 121.117 120.500 -0.094 0.000 2.288 190 R HA 0.481 4.827 4.340 0.011 0.000 0.330 190 R C 1.330 177.590 176.300 -0.067 0.000 1.069 190 R CA 0.671 56.676 56.100 -0.159 0.000 0.941 190 R CB 0.517 30.583 30.300 -0.389 0.000 0.998 190 R HN 0.422 nan 8.270 nan 0.000 0.452 191 A N 3.824 126.647 122.820 0.005 0.000 1.851 191 A HA -0.208 4.118 4.320 0.011 0.000 0.216 191 A C 1.188 178.799 177.584 0.045 0.000 1.195 191 A CA 2.098 54.157 52.037 0.037 0.000 0.622 191 A CB -0.800 18.236 19.000 0.060 0.000 0.831 191 A HN 0.825 nan 8.150 nan 0.000 0.444 192 N N 0.566 119.323 118.700 0.094 0.000 2.706 192 N HA 0.476 5.222 4.740 0.011 0.000 0.240 192 N C -1.694 173.895 175.510 0.132 0.000 1.039 192 N CA -1.109 52.006 53.050 0.109 0.000 0.888 192 N CB 0.389 38.950 38.487 0.123 0.000 1.128 192 N HN 0.323 nan 8.380 nan 0.000 0.512 193 P HA -0.056 nan 4.420 nan 0.000 0.226 193 P C -0.266 177.047 177.300 0.021 0.000 1.153 193 P CA 1.053 64.084 63.100 -0.115 0.000 0.777 193 P CB 0.521 32.165 31.700 -0.093 0.000 0.794 194 D N -0.332 120.122 120.400 0.090 0.000 2.389 194 D HA 0.027 4.673 4.640 0.011 0.000 0.206 194 D C 0.735 177.111 176.300 0.127 0.000 1.055 194 D CA 0.409 54.466 54.000 0.095 0.000 0.856 194 D CB -0.275 40.561 40.800 0.060 0.000 0.957 194 D HN 0.228 nan 8.370 nan 0.000 0.509 195 D N 2.248 122.752 120.400 0.174 0.000 2.474 195 D HA -0.052 4.595 4.640 0.011 0.000 0.232 195 D C -1.361 174.967 176.300 0.047 0.000 1.177 195 D CA -0.638 53.420 54.000 0.097 0.000 0.876 195 D CB -0.083 40.760 40.800 0.071 0.000 1.208 195 D HN -0.029 nan 8.370 nan 0.000 0.464 196 P HA -0.009 nan 4.420 nan 0.000 0.228 196 P C 1.186 178.421 177.300 -0.107 0.000 1.151 196 P CA 1.295 64.373 63.100 -0.036 0.000 0.770 196 P CB 0.097 31.775 31.700 -0.036 0.000 0.786 197 A N -1.492 121.178 122.820 -0.251 0.000 2.206 197 A HA -0.049 4.277 4.320 0.011 0.000 0.211 197 A C 1.098 178.360 177.584 -0.536 0.000 1.158 197 A CA 0.588 52.358 52.037 -0.446 0.000 0.761 197 A CB -1.127 17.489 19.000 -0.640 0.000 0.801 197 A HN 0.231 nan 8.150 nan 0.000 0.473 198 Y N -1.279 119.007 120.300 -0.024 0.000 2.641 198 Y HA 0.130 4.686 4.550 0.011 0.000 0.248 198 Y C 0.974 176.858 175.900 -0.025 0.000 1.170 198 Y CA -0.525 57.554 58.100 -0.034 0.000 1.201 198 Y CB 0.367 38.797 38.460 -0.051 0.000 1.232 198 Y HN 0.242 nan 8.280 nan 0.000 0.537 199 D N 0.631 121.076 120.400 0.075 0.000 2.178 199 D HA -0.162 4.484 4.640 0.011 0.000 0.202 199 D C 1.956 178.286 176.300 0.050 0.000 0.974 199 D CA 1.132 55.167 54.000 0.057 0.000 0.841 199 D CB 0.204 41.021 40.800 0.029 0.000 0.953 199 D HN 0.245 nan 8.370 nan 0.000 0.478 200 E N 0.385 120.608 120.200 0.038 0.000 2.072 200 E HA -0.110 4.246 4.350 0.011 0.000 0.191 200 E C 1.679 178.310 176.600 0.052 0.000 0.985 200 E CA 0.614 57.034 56.400 0.034 0.000 0.801 200 E CB -0.146 29.564 29.700 0.017 0.000 0.750 200 E HN 0.310 nan 8.360 nan 0.000 0.452 201 N N 0.799 119.540 118.700 0.068 0.000 2.036 201 N HA -0.181 4.566 4.740 0.011 0.000 0.195 201 N C 1.822 177.372 175.510 0.068 0.000 1.037 201 N CA 1.702 54.788 53.050 0.060 0.000 0.855 201 N CB -0.058 38.472 38.487 0.071 0.000 1.033 201 N HN 0.062 nan 8.380 nan 0.000 0.423 202 K N 0.458 120.900 120.400 0.070 0.000 2.063 202 K HA -0.172 4.155 4.320 0.011 0.000 0.208 202 K C 2.140 178.823 176.600 0.137 0.000 1.048 202 K CA 0.943 57.292 56.287 0.104 0.000 0.928 202 K CB -0.139 32.410 32.500 0.082 0.000 0.713 202 K HN 0.214 nan 8.250 nan 0.000 0.442 203 R N 1.294 121.848 120.500 0.090 0.000 2.073 203 R HA -0.207 4.139 4.340 0.011 0.000 0.234 203 R C 2.381 178.721 176.300 0.066 0.000 1.134 203 R CA 1.829 57.969 56.100 0.068 0.000 0.952 203 R CB -0.104 30.222 30.300 0.043 0.000 0.850 203 R HN 0.088 nan 8.270 nan 0.000 0.433 204 Q N -0.083 119.759 119.800 0.071 0.000 2.124 204 Q HA -0.176 4.170 4.340 0.011 0.000 0.202 204 Q C 1.731 177.783 176.000 0.087 0.000 0.977 204 Q CA 1.727 57.564 55.803 0.056 0.000 0.850 204 Q CB -0.475 28.291 28.738 0.047 0.000 0.901 204 Q HN 0.369 nan 8.270 nan 0.000 0.429 205 F N 0.649 120.574 119.950 -0.043 0.000 2.102 205 F HA -0.205 4.328 4.527 0.010 0.000 0.298 205 F C 2.020 177.798 175.800 -0.037 0.000 1.105 205 F CA 1.735 59.703 58.000 -0.053 0.000 1.239 205 F CB -0.295 38.687 39.000 -0.030 0.000 0.991 205 F HN 0.159 nan 8.300 nan 0.000 0.474 206 Q N 0.232 120.039 119.800 0.012 0.000 2.124 206 Q HA -0.174 4.173 4.340 0.011 0.000 0.202 206 Q C 2.408 178.351 176.000 -0.096 0.000 0.977 206 Q CA 2.013 57.772 55.803 -0.072 0.000 0.850 206 Q CB -1.083 27.664 28.738 0.015 0.000 0.901 206 Q HN 0.703 nan 8.270 nan 0.000 0.429 207 E N 1.958 122.123 120.200 -0.059 0.000 2.077 207 E HA -0.185 4.172 4.350 0.011 0.000 0.193 207 E C 1.592 178.125 176.600 -0.112 0.000 0.989 207 E CA 1.528 57.891 56.400 -0.063 0.000 0.800 207 E CB -0.501 29.178 29.700 -0.035 0.000 0.746 207 E HN 0.357 nan 8.360 nan 0.000 0.452 208 D N 0.066 120.371 120.400 -0.158 0.000 2.144 208 D HA -0.035 4.612 4.640 0.011 0.000 0.200 208 D C 2.078 178.200 176.300 -0.297 0.000 0.978 208 D CA 0.887 54.748 54.000 -0.232 0.000 0.833 208 D CB -0.213 40.432 40.800 -0.257 0.000 0.961 208 D HN 0.499 nan 8.370 nan 0.000 0.470 209 I N 0.764 121.131 120.570 -0.338 0.000 2.163 209 I HA -0.310 3.866 4.170 0.011 0.000 0.243 209 I C 2.395 178.422 176.117 -0.149 0.000 1.085 209 I CA 1.125 62.268 61.300 -0.262 0.000 1.347 209 I CB -0.123 37.719 38.000 -0.263 0.000 1.044 209 I HN -0.068 nan 8.210 nan 0.000 0.408 210 K N 0.956 121.284 120.400 -0.121 0.000 2.026 210 K HA -0.149 4.178 4.320 0.011 0.000 0.208 210 K C 1.902 178.467 176.600 -0.057 0.000 1.048 210 K CA 1.502 57.747 56.287 -0.070 0.000 0.929 210 K CB -0.408 32.061 32.500 -0.052 0.000 0.713 210 K HN 0.088 nan 8.250 nan 0.000 0.439 211 V N 1.028 120.897 119.914 -0.076 0.000 2.282 211 V HA -0.330 3.796 4.120 0.011 0.000 0.249 211 V C 2.390 178.475 176.094 -0.014 0.000 1.057 211 V CA 2.312 64.586 62.300 -0.043 0.000 1.032 211 V CB -0.438 31.339 31.823 -0.076 0.000 0.645 211 V HN 0.403 nan 8.190 nan 0.000 0.447 212 M N -0.185 119.340 119.600 -0.125 0.000 2.099 212 M HA -0.152 4.334 4.480 0.011 0.000 0.262 212 M C 2.201 178.552 176.300 0.086 0.000 1.067 212 M CA 1.833 57.087 55.300 -0.077 0.000 1.124 212 M CB -0.647 31.778 32.600 -0.292 0.000 1.353 212 M HN 0.372 nan 8.290 nan 0.000 0.410 213 N N 0.774 119.467 118.700 -0.011 0.000 2.120 213 N HA -0.157 4.589 4.740 0.011 0.000 0.188 213 N C 1.215 176.709 175.510 -0.027 0.000 1.024 213 N CA 1.391 54.415 53.050 -0.043 0.000 0.852 213 N CB -0.654 37.792 38.487 -0.068 0.000 1.003 213 N HN 0.292 nan 8.380 nan 0.000 0.424 214 D N 0.487 120.885 120.400 -0.003 0.000 2.097 214 D HA -0.114 4.533 4.640 0.011 0.000 0.195 214 D C 2.046 178.357 176.300 0.017 0.000 0.989 214 D CA 0.477 54.480 54.000 0.006 0.000 0.827 214 D CB -0.392 40.418 40.800 0.016 0.000 0.966 214 D HN 0.135 nan 8.370 nan 0.000 0.456 215 L N 0.445 121.702 121.223 0.058 0.000 2.027 215 L HA -0.120 4.226 4.340 0.011 0.000 0.206 215 L C 2.218 179.051 176.870 -0.062 0.000 1.074 215 L CA 1.323 56.183 54.840 0.032 0.000 0.745 215 L CB -0.451 41.674 42.059 0.110 0.000 0.898 215 L HN -0.118 nan 8.230 nan 0.000 0.433 216 V N -0.001 119.859 119.914 -0.091 0.000 2.358 216 V HA -0.263 3.864 4.120 0.011 0.000 0.246 216 V C 2.251 178.257 176.094 -0.147 0.000 1.047 216 V CA 1.892 64.057 62.300 -0.225 0.000 1.035 216 V CB -0.866 30.791 31.823 -0.277 0.000 0.658 216 V HN 0.452 nan 8.190 nan 0.000 0.452 217 D N -0.099 120.240 120.400 -0.102 0.000 2.144 217 D HA -0.179 4.468 4.640 0.011 0.000 0.199 217 D C 2.137 178.409 176.300 -0.047 0.000 0.984 217 D CA 1.300 55.252 54.000 -0.079 0.000 0.834 217 D CB -0.202 40.557 40.800 -0.068 0.000 0.955 217 D HN 0.419 nan 8.370 nan 0.000 0.465 218 K N 0.482 120.864 120.400 -0.030 0.000 2.025 218 K HA -0.108 4.219 4.320 0.011 0.000 0.207 218 K C 2.004 178.605 176.600 0.001 0.000 1.049 218 K CA 0.690 56.973 56.287 -0.007 0.000 0.933 218 K CB 0.041 32.547 32.500 0.010 0.000 0.714 218 K HN -0.018 nan 8.250 nan 0.000 0.438 219 I N 1.726 122.296 120.570 -0.000 0.000 2.286 219 I HA -0.263 3.914 4.170 0.011 0.000 0.248 219 I C 2.326 178.458 176.117 0.025 0.000 1.115 219 I CA 1.248 62.573 61.300 0.041 0.000 1.392 219 I CB -0.853 37.218 38.000 0.119 0.000 1.065 219 I HN 0.243 nan 8.210 nan 0.000 0.418 220 I N 0.978 121.539 120.570 -0.015 0.000 2.127 220 I HA -0.297 3.880 4.170 0.011 0.000 0.241 220 I C 2.804 178.916 176.117 -0.008 0.000 1.075 220 I CA 1.522 62.809 61.300 -0.020 0.000 1.334 220 I CB -0.483 37.487 38.000 -0.050 0.000 1.040 220 I HN 0.134 nan 8.210 nan 0.000 0.405 221 A N 0.658 123.471 122.820 -0.010 0.000 1.865 221 A HA -0.278 4.048 4.320 0.011 0.000 0.217 221 A C 1.960 179.546 177.584 0.004 0.000 1.191 221 A CA 2.290 54.325 52.037 -0.004 0.000 0.623 221 A CB -0.799 18.198 19.000 -0.004 0.000 0.826 221 A HN 0.378 nan 8.150 nan 0.000 0.444 222 D N -0.845 119.562 120.400 0.010 0.000 2.149 222 D HA -0.191 4.455 4.640 0.011 0.000 0.194 222 D C 2.068 178.376 176.300 0.013 0.000 1.001 222 D CA 1.730 55.739 54.000 0.015 0.000 0.849 222 D CB -0.269 40.547 40.800 0.027 0.000 0.939 222 D HN 0.353 nan 8.370 nan 0.000 0.449 223 R N 0.937 121.446 120.500 0.015 0.000 2.090 223 R HA 0.027 4.373 4.340 0.011 0.000 0.228 223 R C 1.953 178.257 176.300 0.007 0.000 1.110 223 R CA 1.123 57.231 56.100 0.012 0.000 0.973 223 R CB -0.021 30.290 30.300 0.017 0.000 0.869 223 R HN 0.085 nan 8.270 nan 0.000 0.440 224 K N -0.568 119.835 120.400 0.005 0.000 2.097 224 K HA -0.039 4.287 4.320 0.011 0.000 0.206 224 K C 1.986 178.587 176.600 0.003 0.000 1.049 224 K CA 1.427 57.716 56.287 0.003 0.000 0.933 224 K CB -0.151 32.350 32.500 0.001 0.000 0.717 224 K HN 0.207 nan 8.250 nan 0.000 0.442 225 A N 1.318 124.140 122.820 0.003 0.000 1.873 225 A HA -0.157 4.170 4.320 0.011 0.000 0.215 225 A C 2.220 179.805 177.584 0.002 0.000 1.186 225 A CA 1.977 54.016 52.037 0.002 0.000 0.616 225 A CB -0.607 18.395 19.000 0.003 0.000 0.823 225 A HN 0.371 nan 8.150 nan 0.000 0.442 226 S N -1.656 114.045 115.700 0.002 0.000 2.387 226 S HA 0.287 4.763 4.470 0.011 0.000 0.226 226 S C 1.662 176.262 174.600 -0.001 0.000 1.026 226 S CA 1.240 59.440 58.200 -0.000 0.000 0.972 226 S CB -0.753 62.447 63.200 -0.001 0.000 0.814 226 S HN 1.954 nan 8.310 nan 0.000 0.477 227 G N 1.549 110.349 108.800 0.000 0.000 2.153 227 G HA2 -0.277 3.689 3.960 0.011 0.000 0.252 227 G HA3 -0.277 3.689 3.960 0.011 0.000 0.252 227 G C -0.282 174.617 174.900 -0.001 0.000 0.994 227 G CA 0.276 45.377 45.100 0.000 0.000 0.698 227 G HN 0.699 nan 8.290 nan 0.000 0.521 228 E N 0.250 120.448 120.200 -0.003 0.000 2.415 228 E HA 0.366 4.723 4.350 0.011 0.000 0.262 228 E C 0.131 176.728 176.600 -0.005 0.000 1.038 228 E CA 0.197 56.593 56.400 -0.006 0.000 0.921 228 E CB 0.449 30.143 29.700 -0.010 0.000 0.950 228 E HN 0.245 nan 8.360 nan 0.000 0.438 229 Q N 1.766 121.562 119.800 -0.005 0.000 2.381 229 Q HA 0.332 4.679 4.340 0.011 0.000 0.263 229 Q C -0.910 175.085 176.000 -0.008 0.000 1.030 229 Q CA -0.309 55.493 55.803 -0.002 0.000 0.772 229 Q CB 1.826 30.566 28.738 0.003 0.000 1.232 229 Q HN 0.369 nan 8.270 nan 0.000 0.476 230 S N 0.950 116.641 115.700 -0.016 0.000 2.681 230 S HA 0.346 4.822 4.470 0.011 0.000 0.299 230 S C -0.130 174.456 174.600 -0.024 0.000 1.113 230 S CA -0.774 57.413 58.200 -0.022 0.000 1.013 230 S CB 0.917 64.097 63.200 -0.033 0.000 1.076 230 S HN 0.371 nan 8.310 nan 0.000 0.534 231 D N 2.809 123.204 120.400 -0.008 0.000 3.032 231 D HA 0.170 4.817 4.640 0.011 0.000 0.241 231 D C -0.290 176.014 176.300 0.007 0.000 1.196 231 D CA 0.063 54.066 54.000 0.004 0.000 0.927 231 D CB -0.541 40.263 40.800 0.006 0.000 1.129 231 D HN 0.498 nan 8.370 nan 0.000 0.458 232 D N -1.381 118.928 120.400 -0.152 0.000 2.477 232 D HA 0.067 4.714 4.640 0.011 0.000 0.234 232 D C 0.999 177.015 176.300 -0.474 0.000 1.048 232 D CA -0.886 53.037 54.000 -0.128 0.000 0.959 232 D CB 1.178 41.954 40.800 -0.039 0.000 1.408 232 D HN -0.141 nan 8.370 nan 0.000 0.496 233 L N 0.476 121.570 121.223 -0.215 0.000 2.079 233 L HA -0.081 4.265 4.340 0.011 0.000 0.210 233 L C 2.038 178.827 176.870 -0.134 0.000 1.081 233 L CA 1.320 56.048 54.840 -0.187 0.000 0.752 233 L CB -0.788 41.258 42.059 -0.021 0.000 0.896 233 L HN 0.583 nan 8.230 nan 0.000 0.433 234 L N -1.114 120.067 121.223 -0.071 0.000 2.012 234 L HA -0.213 4.133 4.340 0.011 0.000 0.210 234 L C 2.345 179.192 176.870 -0.038 0.000 1.073 234 L CA 2.473 57.299 54.840 -0.024 0.000 0.748 234 L CB -1.246 40.832 42.059 0.032 0.000 0.891 234 L HN 0.312 nan 8.230 nan 0.000 0.431 235 T N -1.053 113.447 114.554 -0.089 0.000 2.684 235 T HA -0.235 4.122 4.350 0.011 0.000 0.267 235 T C 1.654 176.384 174.700 0.050 0.000 1.036 235 T CA 1.968 64.045 62.100 -0.037 0.000 1.148 235 T CB -0.607 68.233 68.868 -0.048 0.000 0.863 235 T HN 0.621 nan 8.240 nan 0.000 0.436 236 H N 0.399 119.468 119.070 -0.002 0.000 2.352 236 H HA 0.021 4.583 4.556 0.010 0.000 0.299 236 H C 2.380 177.704 175.328 -0.007 0.000 1.097 236 H CA 1.142 57.180 56.048 -0.016 0.000 1.311 236 H CB -0.170 29.574 29.762 -0.030 0.000 1.377 236 H HN 0.261 nan 8.280 nan 0.000 0.504 237 M N 0.294 119.961 119.600 0.113 0.000 2.254 237 M HA -0.099 4.387 4.480 0.011 0.000 0.265 237 M C 1.991 178.317 176.300 0.043 0.000 1.066 237 M CA 0.997 56.337 55.300 0.066 0.000 1.123 237 M CB 0.090 32.718 32.600 0.047 0.000 1.388 237 M HN 0.257 nan 8.290 nan 0.000 0.425 238 L N -0.017 121.227 121.223 0.036 0.000 2.156 238 L HA -0.181 4.165 4.340 0.011 0.000 0.208 238 L C 1.670 178.556 176.870 0.026 0.000 1.095 238 L CA 0.763 55.617 54.840 0.024 0.000 0.770 238 L CB -0.539 41.530 42.059 0.017 0.000 0.914 238 L HN 0.354 nan 8.230 nan 0.000 0.439 239 N N -0.237 118.484 118.700 0.036 0.000 2.405 239 N HA 0.036 4.783 4.740 0.011 0.000 0.175 239 N C 0.891 176.412 175.510 0.019 0.000 1.051 239 N CA 0.429 53.495 53.050 0.027 0.000 0.899 239 N CB 0.030 38.535 38.487 0.031 0.000 1.000 239 N HN 0.144 nan 8.380 nan 0.000 0.451 240 G N 0.506 109.322 108.800 0.026 0.000 2.467 240 G HA2 0.351 4.318 3.960 0.011 0.000 0.257 240 G HA3 0.351 4.318 3.960 0.011 0.000 0.257 240 G C -0.323 174.582 174.900 0.008 0.000 1.227 240 G CA -0.202 44.906 45.100 0.013 0.000 0.835 240 G HN 0.005 nan 8.290 nan 0.000 0.556 241 K N 0.706 121.106 120.400 -0.000 0.000 2.378 241 K HA 0.189 4.515 4.320 0.011 0.000 0.252 241 K C -1.197 175.401 176.600 -0.003 0.000 0.931 241 K CA -0.854 55.434 56.287 0.002 0.000 0.794 241 K CB 2.345 34.846 32.500 0.002 0.000 1.181 241 K HN 0.574 nan 8.250 nan 0.000 0.425 242 D N 3.236 123.637 120.400 0.001 0.000 2.417 242 D HA 0.061 4.707 4.640 0.011 0.000 0.250 242 D C -1.763 174.539 176.300 0.003 0.000 1.166 242 D CA -1.818 52.181 54.000 -0.001 0.000 0.881 242 D CB 1.267 42.070 40.800 0.006 0.000 1.164 242 D HN 0.118 nan 8.370 nan 0.000 0.467 243 P HA -0.125 nan 4.420 nan 0.000 0.215 243 P C 0.780 178.088 177.300 0.014 0.000 1.153 243 P CA 1.204 64.307 63.100 0.005 0.000 0.853 243 P CB 0.238 31.940 31.700 0.003 0.000 0.788 244 E N -0.791 119.422 120.200 0.021 0.000 2.015 244 E HA -0.133 4.223 4.350 0.011 0.000 0.191 244 E C 1.959 178.576 176.600 0.028 0.000 0.991 244 E CA 2.001 58.419 56.400 0.029 0.000 0.802 244 E CB -0.795 28.930 29.700 0.042 0.000 0.759 244 E HN 0.353 nan 8.360 nan 0.000 0.447 245 T N -2.973 111.598 114.554 0.029 0.000 3.067 245 T HA 0.193 4.550 4.350 0.011 0.000 0.257 245 T C 1.629 176.342 174.700 0.022 0.000 1.105 245 T CA 0.588 62.705 62.100 0.028 0.000 1.104 245 T CB 0.433 69.321 68.868 0.034 0.000 0.925 245 T HN 0.366 nan 8.240 nan 0.000 0.498 246 G N 1.193 110.003 108.800 0.017 0.000 2.184 246 G HA2 -0.236 3.731 3.960 0.011 0.000 0.264 246 G HA3 -0.236 3.731 3.960 0.011 0.000 0.264 246 G C -0.236 174.672 174.900 0.014 0.000 0.975 246 G CA 0.274 45.382 45.100 0.013 0.000 0.642 246 G HN 0.677 nan 8.290 nan 0.000 0.536 247 E N 1.312 121.522 120.200 0.017 0.000 2.214 247 E HA 0.497 4.853 4.350 0.011 0.000 0.274 247 E C -2.285 174.325 176.600 0.017 0.000 0.977 247 E CA -2.029 54.382 56.400 0.018 0.000 0.827 247 E CB 2.149 31.863 29.700 0.024 0.000 1.130 247 E HN 0.218 nan 8.360 nan 0.000 0.394 248 P HA 0.134 nan 4.420 nan 0.000 0.278 248 P C -0.474 176.840 177.300 0.023 0.000 1.266 248 P CA -0.417 62.694 63.100 0.018 0.000 0.807 248 P CB 0.825 32.535 31.700 0.017 0.000 1.094 249 L N 1.153 122.391 121.223 0.025 0.000 2.426 249 L HA 0.154 4.500 4.340 0.011 0.000 0.271 249 L C 1.174 178.062 176.870 0.029 0.000 1.169 249 L CA -0.298 54.561 54.840 0.032 0.000 0.836 249 L CB -0.211 41.869 42.059 0.036 0.000 1.112 249 L HN 0.463 nan 8.230 nan 0.000 0.465 250 D N 0.026 120.447 120.400 0.035 0.000 2.411 250 D HA 0.036 4.683 4.640 0.011 0.000 0.251 250 D C 0.362 176.673 176.300 0.017 0.000 1.201 250 D CA -0.546 53.470 54.000 0.026 0.000 0.996 250 D CB 0.634 41.453 40.800 0.032 0.000 1.101 250 D HN 0.360 nan 8.370 nan 0.000 0.504 251 D N -0.661 119.741 120.400 0.003 0.000 2.149 251 D HA -0.177 4.470 4.640 0.011 0.000 0.198 251 D C 1.486 177.760 176.300 -0.044 0.000 0.990 251 D CA 1.098 55.087 54.000 -0.020 0.000 0.839 251 D CB -0.086 40.700 40.800 -0.023 0.000 0.948 251 D HN 0.707 nan 8.370 nan 0.000 0.460 252 E N 0.197 120.379 120.200 -0.030 0.000 2.106 252 E HA -0.152 4.204 4.350 0.011 0.000 0.192 252 E C 1.886 178.462 176.600 -0.040 0.000 0.984 252 E CA 0.572 56.929 56.400 -0.072 0.000 0.806 252 E CB 0.068 29.769 29.700 0.002 0.000 0.750 252 E HN 0.165 nan 8.360 nan 0.000 0.458 253 N N 0.624 119.370 118.700 0.077 0.000 2.216 253 N HA -0.108 4.638 4.740 0.011 0.000 0.183 253 N C 2.094 177.659 175.510 0.092 0.000 1.017 253 N CA 0.625 53.770 53.050 0.159 0.000 0.861 253 N CB -0.002 38.567 38.487 0.136 0.000 0.986 253 N HN 0.204 nan 8.380 nan 0.000 0.428 254 I N 1.347 121.933 120.570 0.027 0.000 2.151 254 I HA -0.311 3.866 4.170 0.011 0.000 0.243 254 I C 2.793 178.883 176.117 -0.045 0.000 1.080 254 I CA 1.071 62.370 61.300 -0.001 0.000 1.339 254 I CB -0.368 37.623 38.000 -0.017 0.000 1.039 254 I HN 0.230 nan 8.210 nan 0.000 0.409 255 R N 0.482 120.915 120.500 -0.112 0.000 2.083 255 R HA -0.241 4.105 4.340 0.011 0.000 0.237 255 R C 2.455 178.671 176.300 -0.139 0.000 1.137 255 R CA 2.001 57.982 56.100 -0.199 0.000 0.951 255 R CB -0.460 29.653 30.300 -0.312 0.000 0.851 255 R HN 0.225 nan 8.270 nan 0.000 0.434 256 Y N 1.064 121.362 120.300 -0.003 0.000 2.274 256 Y HA -0.157 4.400 4.550 0.011 0.000 0.290 256 Y C 2.600 178.514 175.900 0.024 0.000 1.145 256 Y CA 1.049 59.161 58.100 0.020 0.000 1.203 256 Y CB -0.210 38.267 38.460 0.029 0.000 0.984 256 Y HN 0.168 nan 8.280 nan 0.000 0.533 257 Q N -0.221 119.672 119.800 0.155 0.000 2.119 257 Q HA -0.101 4.245 4.340 0.011 0.000 0.201 257 Q C 2.466 178.506 176.000 0.067 0.000 0.972 257 Q CA 1.177 57.046 55.803 0.111 0.000 0.847 257 Q CB -0.433 28.362 28.738 0.095 0.000 0.903 257 Q HN 0.541 nan 8.270 nan 0.000 0.433 258 I N 0.348 120.913 120.570 -0.009 0.000 2.202 258 I HA -0.250 3.927 4.170 0.011 0.000 0.242 258 I C 2.236 178.332 176.117 -0.035 0.000 1.091 258 I CA 0.901 62.139 61.300 -0.104 0.000 1.368 258 I CB -0.245 37.541 38.000 -0.357 0.000 1.058 258 I HN 0.103 nan 8.210 nan 0.000 0.410 259 I N 0.266 120.860 120.570 0.040 0.000 2.208 259 I HA -0.297 3.880 4.170 0.011 0.000 0.245 259 I C 2.524 178.746 176.117 0.175 0.000 1.097 259 I CA 1.538 62.946 61.300 0.179 0.000 1.363 259 I CB -0.581 37.569 38.000 0.250 0.000 1.051 259 I HN 0.253 nan 8.210 nan 0.000 0.413 260 T N -0.156 114.486 114.554 0.147 0.000 2.708 260 T HA -0.243 4.113 4.350 0.011 0.000 0.266 260 T C 1.828 176.554 174.700 0.043 0.000 1.037 260 T CA 1.567 63.735 62.100 0.113 0.000 1.146 260 T CB -0.235 68.708 68.868 0.125 0.000 0.865 260 T HN 0.420 nan 8.240 nan 0.000 0.435 261 E N 0.428 120.654 120.200 0.043 0.000 2.085 261 E HA -0.127 4.229 4.350 0.011 0.000 0.194 261 E C 2.133 178.742 176.600 0.014 0.000 0.994 261 E CA 0.914 57.315 56.400 0.002 0.000 0.801 261 E CB -0.180 29.543 29.700 0.037 0.000 0.743 261 E HN 0.432 nan 8.360 nan 0.000 0.453 262 L N 0.398 121.670 121.223 0.082 0.000 2.017 262 L HA -0.195 4.152 4.340 0.011 0.000 0.208 262 L C 2.528 179.488 176.870 0.150 0.000 1.073 262 L CA 1.041 55.954 54.840 0.122 0.000 0.745 262 L CB -0.312 41.851 42.059 0.174 0.000 0.894 262 L HN 0.211 nan 8.230 nan 0.000 0.432 263 I N -0.284 120.370 120.570 0.140 0.000 2.179 263 I HA -0.291 3.885 4.170 0.011 0.000 0.242 263 I C 2.668 178.842 176.117 0.096 0.000 1.088 263 I CA 1.364 62.785 61.300 0.202 0.000 1.357 263 I CB -0.399 37.722 38.000 0.202 0.000 1.051 263 I HN 0.205 nan 8.210 nan 0.000 0.409 264 A N 0.089 122.811 122.820 -0.162 0.000 2.014 264 A HA 0.028 4.354 4.320 0.011 0.000 0.218 264 A C 2.265 179.719 177.584 -0.216 0.000 1.163 264 A CA 1.587 53.339 52.037 -0.476 0.000 0.652 264 A CB -0.830 17.732 19.000 -0.729 0.000 0.808 264 A HN 0.479 nan 8.150 nan 0.000 0.449 265 G N -1.377 107.389 108.800 -0.057 0.000 2.709 265 G HA2 0.049 4.015 3.960 0.011 0.000 0.208 265 G HA3 0.049 4.015 3.960 0.011 0.000 0.208 265 G C 1.416 176.365 174.900 0.083 0.000 1.129 265 G CA 0.789 45.887 45.100 -0.002 0.000 0.793 265 G HN 0.743 nan 8.290 nan 0.000 0.524 266 H N 0.508 119.591 119.070 0.022 0.000 2.299 266 H HA 0.108 4.671 4.556 0.011 0.000 0.302 266 H C 1.644 177.009 175.328 0.062 0.000 1.078 266 H CA 1.602 57.684 56.048 0.057 0.000 1.323 266 H CB -0.252 29.544 29.762 0.056 0.000 1.381 266 H HN 0.399 nan 8.280 nan 0.000 0.498 267 E N 0.304 120.077 120.200 -0.712 0.000 2.364 267 E HA -0.021 4.335 4.350 0.011 0.000 0.196 267 E C 2.214 178.725 176.600 -0.149 0.000 0.990 267 E CA 0.742 56.873 56.400 -0.449 0.000 0.886 267 E CB 0.381 29.741 29.700 -0.567 0.000 0.866 267 E HN 0.720 nan 8.360 nan 0.000 0.493 268 T N -1.184 113.310 114.554 -0.100 0.000 2.708 268 T HA -0.151 4.206 4.350 0.011 0.000 0.266 268 T C 2.037 176.780 174.700 0.073 0.000 1.037 268 T CA 1.743 63.848 62.100 0.009 0.000 1.146 268 T CB -0.685 68.192 68.868 0.016 0.000 0.865 268 T HN -0.052 nan 8.240 nan 0.000 0.435 269 T N 1.766 116.374 114.554 0.089 0.000 2.812 269 T HA -0.048 4.308 4.350 0.011 0.000 0.264 269 T C 2.351 177.130 174.700 0.131 0.000 1.042 269 T CA 1.355 63.544 62.100 0.149 0.000 1.140 269 T CB -0.644 68.340 68.868 0.194 0.000 0.870 269 T HN 0.532 nan 8.240 nan 0.000 0.445 270 S N 0.975 116.728 115.700 0.089 0.000 2.370 270 S HA -0.083 4.393 4.470 0.011 0.000 0.226 270 S C 2.389 177.028 174.600 0.065 0.000 1.033 270 S CA 1.800 60.045 58.200 0.075 0.000 1.011 270 S CB -0.932 62.292 63.200 0.040 0.000 0.852 270 S HN 0.575 nan 8.310 nan 0.000 0.457 271 G N 1.537 110.374 108.800 0.062 0.000 2.418 271 G HA2 -0.139 3.827 3.960 0.011 0.000 0.217 271 G HA3 -0.139 3.827 3.960 0.011 0.000 0.217 271 G C 1.390 176.431 174.900 0.236 0.000 1.158 271 G CA 1.083 46.235 45.100 0.087 0.000 0.771 271 G HN 0.529 nan 8.290 nan 0.000 0.545 272 L N 0.527 121.902 121.223 0.254 0.000 2.017 272 L HA 0.076 4.422 4.340 0.011 0.000 0.208 272 L C 2.689 179.717 176.870 0.263 0.000 1.073 272 L CA 1.456 56.474 54.840 0.296 0.000 0.745 272 L CB -0.678 41.517 42.059 0.226 0.000 0.894 272 L HN 0.211 nan 8.230 nan 0.000 0.432 273 L N -0.954 120.384 121.223 0.191 0.000 2.042 273 L HA -0.235 4.111 4.340 0.011 0.000 0.210 273 L C 2.482 179.446 176.870 0.158 0.000 1.076 273 L CA 1.565 56.505 54.840 0.166 0.000 0.749 273 L CB -0.602 41.541 42.059 0.139 0.000 0.893 273 L HN 0.289 nan 8.230 nan 0.000 0.432 274 S N -0.649 115.115 115.700 0.106 0.000 2.355 274 S HA -0.115 4.361 4.470 0.011 0.000 0.222 274 S C 1.754 176.347 174.600 -0.012 0.000 1.031 274 S CA 1.169 59.398 58.200 0.049 0.000 0.993 274 S CB -0.354 62.785 63.200 -0.102 0.000 0.859 274 S HN 0.212 nan 8.310 nan 0.000 0.453 275 F N 2.063 122.048 119.950 0.058 0.000 2.171 275 F HA -0.024 4.511 4.527 0.013 0.000 0.300 275 F C 2.555 178.461 175.800 0.177 0.000 1.090 275 F CA 0.576 58.597 58.000 0.034 0.000 1.293 275 F CB -0.959 38.148 39.000 0.177 0.000 1.013 275 F HN 0.169 nan 8.300 nan 0.000 0.486 276 A N -0.187 122.873 122.820 0.400 0.000 1.877 276 A HA -0.182 4.144 4.320 0.011 0.000 0.216 276 A C 2.136 179.838 177.584 0.197 0.000 1.186 276 A CA 1.651 53.889 52.037 0.334 0.000 0.620 276 A CB -1.130 18.031 19.000 0.269 0.000 0.822 276 A HN 0.329 nan 8.150 nan 0.000 0.443 277 L N -1.535 119.781 121.223 0.155 0.000 2.093 277 L HA -0.123 4.223 4.340 0.011 0.000 0.208 277 L C 2.294 179.219 176.870 0.091 0.000 1.085 277 L CA 2.310 57.207 54.840 0.095 0.000 0.755 277 L CB -0.947 41.163 42.059 0.084 0.000 0.904 277 L HN 0.556 nan 8.230 nan 0.000 0.435 278 Y N -0.669 119.512 120.300 -0.198 0.000 2.097 278 Y HA -0.329 4.227 4.550 0.009 0.000 0.282 278 Y C 2.144 177.801 175.900 -0.404 0.000 1.152 278 Y CA 2.122 59.825 58.100 -0.663 0.000 1.136 278 Y CB -0.624 37.193 38.460 -1.071 0.000 0.975 278 Y HN 0.186 nan 8.280 nan 0.000 0.498 279 F N -0.017 119.771 119.950 -0.270 0.000 2.234 279 F HA -0.176 4.359 4.527 0.013 0.000 0.299 279 F C 2.184 177.650 175.800 -0.558 0.000 1.087 279 F CA 1.221 58.831 58.000 -0.649 0.000 1.340 279 F CB -0.724 37.527 39.000 -1.250 0.000 1.031 279 F HN 0.097 nan 8.300 nan 0.000 0.500 280 L N -0.326 120.822 121.223 -0.125 0.000 2.056 280 L HA -0.157 4.190 4.340 0.011 0.000 0.207 280 L C 2.539 179.401 176.870 -0.013 0.000 1.078 280 L CA 1.250 56.090 54.840 0.000 0.000 0.749 280 L CB -0.876 41.230 42.059 0.079 0.000 0.901 280 L HN 0.132 nan 8.230 nan 0.000 0.433 281 V N -3.243 116.638 119.914 -0.054 0.000 2.759 281 V HA -0.124 4.003 4.120 0.011 0.000 0.256 281 V C 2.126 178.165 176.094 -0.092 0.000 1.080 281 V CA 1.254 63.542 62.300 -0.020 0.000 1.101 281 V CB -0.587 31.273 31.823 0.063 0.000 0.698 281 V HN 0.311 nan 8.190 nan 0.000 0.477 282 K N 1.064 121.329 120.400 -0.227 0.000 2.400 282 K HA 0.211 4.537 4.320 0.011 0.000 0.194 282 K C 0.286 176.852 176.600 -0.058 0.000 1.033 282 K CA 0.260 56.423 56.287 -0.206 0.000 1.021 282 K CB -0.143 32.106 32.500 -0.419 0.000 0.808 282 K HN 0.590 nan 8.250 nan 0.000 0.505 283 N N 1.232 119.924 118.700 -0.013 0.000 2.790 283 N HA 0.144 4.891 4.740 0.011 0.000 0.256 283 N C -2.426 173.135 175.510 0.086 0.000 1.409 283 N CA -1.130 51.974 53.050 0.090 0.000 0.799 283 N CB 1.768 40.377 38.487 0.204 0.000 1.170 283 N HN -0.194 nan 8.380 nan 0.000 0.507 284 P HA -0.154 nan 4.420 nan 0.000 0.216 284 P C 0.880 178.144 177.300 -0.059 0.000 1.150 284 P CA 1.565 64.625 63.100 -0.067 0.000 0.843 284 P CB 0.254 31.839 31.700 -0.191 0.000 0.787 285 H N -1.762 117.372 119.070 0.107 0.000 2.389 285 H HA -0.055 4.508 4.556 0.011 0.000 0.299 285 H C 1.806 177.216 175.328 0.137 0.000 1.081 285 H CA 0.820 56.929 56.048 0.102 0.000 1.345 285 H CB -0.665 29.150 29.762 0.088 0.000 1.393 285 H HN -0.080 nan 8.280 nan 0.000 0.520 286 V N 0.601 120.701 119.914 0.309 0.000 2.379 286 V HA -0.189 3.937 4.120 0.011 0.000 0.245 286 V C 2.297 178.595 176.094 0.340 0.000 1.044 286 V CA 1.238 63.763 62.300 0.376 0.000 1.036 286 V CB -0.466 31.639 31.823 0.470 0.000 0.664 286 V HN 0.280 nan 8.190 nan 0.000 0.453 287 L N 0.348 121.718 121.223 0.245 0.000 2.046 287 L HA -0.218 4.129 4.340 0.011 0.000 0.208 287 L C 2.472 179.454 176.870 0.186 0.000 1.077 287 L CA 2.301 57.269 54.840 0.212 0.000 0.747 287 L CB -0.955 41.200 42.059 0.161 0.000 0.896 287 L HN 0.426 nan 8.230 nan 0.000 0.432 288 Q N -0.509 119.377 119.800 0.143 0.000 2.096 288 Q HA -0.301 4.046 4.340 0.011 0.000 0.204 288 Q C 2.373 178.419 176.000 0.078 0.000 0.982 288 Q CA 2.255 58.120 55.803 0.104 0.000 0.850 288 Q CB -0.161 28.631 28.738 0.090 0.000 0.901 288 Q HN 0.572 nan 8.270 nan 0.000 0.422 289 K N -0.601 119.831 120.400 0.054 0.000 2.097 289 K HA -0.113 4.213 4.320 0.011 0.000 0.205 289 K C 1.895 178.467 176.600 -0.048 0.000 1.050 289 K CA 1.079 57.295 56.287 -0.119 0.000 0.938 289 K CB -0.161 32.102 32.500 -0.395 0.000 0.718 289 K HN 0.280 nan 8.250 nan 0.000 0.442 290 A N 0.898 123.844 122.820 0.209 0.000 1.898 290 A HA -0.030 4.296 4.320 0.011 0.000 0.216 290 A C 2.301 180.008 177.584 0.204 0.000 1.181 290 A CA 1.616 53.860 52.037 0.346 0.000 0.620 290 A CB -0.744 18.498 19.000 0.403 0.000 0.819 290 A HN 0.437 nan 8.150 nan 0.000 0.442 291 A N -0.065 122.858 122.820 0.171 0.000 1.933 291 A HA -0.171 4.156 4.320 0.011 0.000 0.218 291 A C 1.881 179.515 177.584 0.084 0.000 1.175 291 A CA 1.693 53.813 52.037 0.137 0.000 0.628 291 A CB -0.538 18.545 19.000 0.138 0.000 0.814 291 A HN 0.632 nan 8.150 nan 0.000 0.444 292 E N -0.628 119.607 120.200 0.058 0.000 2.077 292 E HA -0.231 4.126 4.350 0.011 0.000 0.193 292 E C 2.070 178.685 176.600 0.026 0.000 0.989 292 E CA 1.329 57.745 56.400 0.026 0.000 0.800 292 E CB -0.133 29.567 29.700 -0.001 0.000 0.746 292 E HN 0.831 nan 8.360 nan 0.000 0.452 293 E N 0.635 120.860 120.200 0.042 0.000 2.047 293 E HA -0.199 4.157 4.350 0.011 0.000 0.191 293 E C 2.085 178.722 176.600 0.061 0.000 0.987 293 E CA 0.940 57.373 56.400 0.055 0.000 0.799 293 E CB -0.079 29.681 29.700 0.099 0.000 0.752 293 E HN 0.216 nan 8.360 nan 0.000 0.449 294 A N 1.359 124.227 122.820 0.079 0.000 1.883 294 A HA -0.179 4.147 4.320 0.011 0.000 0.217 294 A C 2.418 180.020 177.584 0.029 0.000 1.186 294 A CA 2.147 54.224 52.037 0.068 0.000 0.624 294 A CB -0.895 18.162 19.000 0.094 0.000 0.822 294 A HN 0.441 nan 8.150 nan 0.000 0.444 295 A N -0.437 122.393 122.820 0.017 0.000 1.898 295 A HA -0.128 4.198 4.320 0.011 0.000 0.216 295 A C 2.249 179.829 177.584 -0.006 0.000 1.181 295 A CA 1.716 53.746 52.037 -0.012 0.000 0.620 295 A CB -0.472 18.519 19.000 -0.015 0.000 0.819 295 A HN 0.600 nan 8.150 nan 0.000 0.442 296 R N -0.500 120.003 120.500 0.006 0.000 2.075 296 R HA -0.069 4.278 4.340 0.011 0.000 0.232 296 R C 1.680 177.985 176.300 0.009 0.000 1.126 296 R CA 1.895 57.998 56.100 0.006 0.000 0.963 296 R CB -0.269 30.036 30.300 0.009 0.000 0.858 296 R HN 0.283 nan 8.270 nan 0.000 0.435 297 V N 0.975 120.899 119.914 0.017 0.000 2.500 297 V HA -0.013 4.113 4.120 0.011 0.000 0.243 297 V C 1.353 177.458 176.094 0.018 0.000 1.039 297 V CA 0.828 63.139 62.300 0.020 0.000 1.053 297 V CB -0.022 31.818 31.823 0.028 0.000 0.695 297 V HN 0.232 nan 8.190 nan 0.000 0.463 298 L N 1.027 122.259 121.223 0.017 0.000 2.480 298 L HA 0.185 4.531 4.340 0.011 0.000 0.243 298 L C 1.180 178.052 176.870 0.005 0.000 1.315 298 L CA 0.069 54.920 54.840 0.019 0.000 1.231 298 L CB 0.653 42.727 42.059 0.024 0.000 1.444 298 L HN 0.112 nan 8.230 nan 0.000 0.409 299 V N -0.449 119.470 119.914 0.009 0.000 3.573 299 V HA 0.033 4.159 4.120 0.011 0.000 0.270 299 V C 0.608 176.707 176.094 0.008 0.000 1.221 299 V CA 0.808 63.109 62.300 0.002 0.000 1.163 299 V CB -0.086 31.740 31.823 0.004 0.000 0.847 299 V HN 0.540 nan 8.190 nan 0.000 0.468 300 D N -0.190 120.223 120.400 0.022 0.000 2.326 300 D HA 0.353 4.999 4.640 0.011 0.000 0.248 300 D C -1.720 174.606 176.300 0.043 0.000 1.001 300 D CA -1.757 52.262 54.000 0.031 0.000 0.961 300 D CB 1.366 42.191 40.800 0.041 0.000 1.183 300 D HN -0.035 nan 8.370 nan 0.000 0.502 301 P HA -0.080 nan 4.420 nan 0.000 0.218 301 P C 0.161 177.509 177.300 0.080 0.000 1.149 301 P CA 0.972 64.108 63.100 0.059 0.000 0.817 301 P CB 0.294 32.018 31.700 0.041 0.000 0.785 302 V N -6.659 113.300 119.914 0.075 0.000 2.876 302 V HA 0.661 4.787 4.120 0.011 0.000 0.312 302 V C -3.057 173.105 176.094 0.113 0.000 1.085 302 V CA -3.193 59.161 62.300 0.090 0.000 0.945 302 V CB 1.647 33.513 31.823 0.071 0.000 1.017 302 V HN -0.315 nan 8.190 nan 0.000 0.428 303 P HA 0.326 nan 4.420 nan 0.000 0.271 303 P C -0.128 177.340 177.300 0.280 0.000 1.216 303 P CA 0.189 63.390 63.100 0.168 0.000 0.776 303 P CB 0.765 32.562 31.700 0.161 0.000 0.881 304 S N 2.231 118.022 115.700 0.151 0.000 2.672 304 S HA 0.176 4.652 4.470 0.011 0.000 0.276 304 S C 0.957 175.456 174.600 -0.169 0.000 1.207 304 S CA -0.387 57.842 58.200 0.048 0.000 1.002 304 S CB 0.277 63.495 63.200 0.029 0.000 0.998 304 S HN 0.491 nan 8.310 nan 0.000 0.542 305 Y N 2.015 121.915 120.300 -0.667 0.000 2.114 305 Y HA -0.183 4.373 4.550 0.011 0.000 0.282 305 Y C 2.082 177.916 175.900 -0.109 0.000 1.165 305 Y CA 2.144 59.937 58.100 -0.512 0.000 1.148 305 Y CB -0.266 37.949 38.460 -0.408 0.000 0.972 305 Y HN 0.584 nan 8.280 nan 0.000 0.504 306 K N 0.493 120.906 120.400 0.022 0.000 2.103 306 K HA -0.228 4.099 4.320 0.011 0.000 0.207 306 K C 2.041 178.599 176.600 -0.070 0.000 1.048 306 K CA 1.963 58.246 56.287 -0.006 0.000 0.930 306 K CB -0.586 31.953 32.500 0.066 0.000 0.716 306 K HN 0.593 nan 8.250 nan 0.000 0.444 307 Q N 0.205 119.979 119.800 -0.043 0.000 2.119 307 Q HA -0.062 4.285 4.340 0.011 0.000 0.201 307 Q C 2.134 178.110 176.000 -0.041 0.000 0.972 307 Q CA 0.907 56.698 55.803 -0.020 0.000 0.847 307 Q CB -0.013 28.734 28.738 0.015 0.000 0.903 307 Q HN 0.008 nan 8.270 nan 0.000 0.433 308 V N 1.504 121.373 119.914 -0.075 0.000 2.392 308 V HA -0.265 3.861 4.120 0.011 0.000 0.249 308 V C 2.040 178.062 176.094 -0.121 0.000 1.059 308 V CA 1.584 63.819 62.300 -0.109 0.000 1.051 308 V CB -0.440 31.259 31.823 -0.207 0.000 0.658 308 V HN 0.294 nan 8.190 nan 0.000 0.455 309 K N 0.038 120.332 120.400 -0.176 0.000 2.209 309 K HA -0.168 4.159 4.320 0.011 0.000 0.204 309 K C 1.956 178.529 176.600 -0.046 0.000 1.048 309 K CA 1.197 57.407 56.287 -0.129 0.000 0.940 309 K CB -0.214 32.177 32.500 -0.181 0.000 0.729 309 K HN 0.589 nan 8.250 nan 0.000 0.451 310 Q N 0.296 120.077 119.800 -0.032 0.000 2.403 310 Q HA 0.107 4.453 4.340 0.011 0.000 0.203 310 Q C 0.399 176.413 176.000 0.024 0.000 0.932 310 Q CA 0.037 55.842 55.803 0.003 0.000 0.945 310 Q CB 0.149 28.891 28.738 0.007 0.000 1.045 310 Q HN 0.179 nan 8.270 nan 0.000 0.511 311 L N 1.877 123.112 121.223 0.019 0.000 2.437 311 L HA 0.073 4.419 4.340 0.011 0.000 0.243 311 L C 1.525 178.435 176.870 0.066 0.000 1.346 311 L CA -0.048 54.822 54.840 0.049 0.000 1.233 311 L CB -0.142 41.941 42.059 0.040 0.000 1.436 311 L HN 0.137 nan 8.230 nan 0.000 0.416 312 K N 0.854 121.304 120.400 0.083 0.000 2.025 312 K HA -0.239 4.087 4.320 0.011 0.000 0.207 312 K C 1.930 178.601 176.600 0.119 0.000 1.049 312 K CA 1.595 57.936 56.287 0.090 0.000 0.933 312 K CB -0.058 32.498 32.500 0.095 0.000 0.714 312 K HN 0.387 nan 8.250 nan 0.000 0.438 313 Y N 1.069 121.395 120.300 0.043 0.000 2.242 313 Y HA -0.165 4.391 4.550 0.009 0.000 0.291 313 Y C 1.870 177.809 175.900 0.065 0.000 1.137 313 Y CA 1.114 59.245 58.100 0.053 0.000 1.181 313 Y CB -0.046 38.449 38.460 0.058 0.000 0.989 313 Y HN -0.140 nan 8.280 nan 0.000 0.527 314 V N -0.289 119.699 119.914 0.122 0.000 2.332 314 V HA -0.308 3.818 4.120 0.011 0.000 0.248 314 V C 2.582 178.673 176.094 -0.006 0.000 1.055 314 V CA 1.964 64.303 62.300 0.065 0.000 1.038 314 V CB -1.547 30.336 31.823 0.101 0.000 0.651 314 V HN 0.606 nan 8.190 nan 0.000 0.450 315 G N -0.683 108.114 108.800 -0.005 0.000 2.422 315 G HA2 -0.269 3.697 3.960 0.011 0.000 0.218 315 G HA3 -0.269 3.697 3.960 0.011 0.000 0.218 315 G C 1.604 176.440 174.900 -0.107 0.000 1.146 315 G CA 1.125 46.211 45.100 -0.023 0.000 0.769 315 G HN 0.465 nan 8.290 nan 0.000 0.547 316 M N -0.054 119.446 119.600 -0.167 0.000 2.175 316 M HA 0.005 4.491 4.480 0.011 0.000 0.264 316 M C 2.637 178.735 176.300 -0.336 0.000 1.063 316 M CA 0.644 55.790 55.300 -0.257 0.000 1.119 316 M CB -0.241 32.209 32.600 -0.250 0.000 1.377 316 M HN 0.075 nan 8.290 nan 0.000 0.415 317 V N 0.864 120.584 119.914 -0.324 0.000 2.287 317 V HA -0.273 3.854 4.120 0.011 0.000 0.248 317 V C 2.289 178.401 176.094 0.030 0.000 1.053 317 V CA 1.775 64.008 62.300 -0.111 0.000 1.027 317 V CB -0.620 31.220 31.823 0.027 0.000 0.646 317 V HN 0.459 nan 8.190 nan 0.000 0.447 318 L N -0.079 121.146 121.223 0.003 0.000 2.056 318 L HA -0.154 4.193 4.340 0.011 0.000 0.207 318 L C 2.467 179.327 176.870 -0.017 0.000 1.078 318 L CA 1.428 56.307 54.840 0.064 0.000 0.749 318 L CB -0.721 41.387 42.059 0.082 0.000 0.901 318 L HN 0.369 nan 8.230 nan 0.000 0.433 319 N N -0.026 118.536 118.700 -0.230 0.000 2.166 319 N HA -0.223 4.524 4.740 0.011 0.000 0.186 319 N C 1.834 176.970 175.510 -0.624 0.000 1.019 319 N CA 1.265 53.992 53.050 -0.539 0.000 0.856 319 N CB -0.079 37.639 38.487 -1.280 0.000 0.993 319 N HN 0.319 nan 8.380 nan 0.000 0.426 320 E N 0.774 120.678 120.200 -0.492 0.000 2.152 320 E HA 0.081 4.437 4.350 0.011 0.000 0.192 320 E C 1.721 178.258 176.600 -0.105 0.000 0.983 320 E CA 0.888 57.090 56.400 -0.331 0.000 0.818 320 E CB -0.161 29.160 29.700 -0.632 0.000 0.758 320 E HN 0.283 nan 8.360 nan 0.000 0.467 321 A N 0.512 123.427 122.820 0.158 0.000 1.898 321 A HA -0.096 4.230 4.320 0.011 0.000 0.216 321 A C 2.188 179.881 177.584 0.182 0.000 1.181 321 A CA 1.203 53.436 52.037 0.327 0.000 0.620 321 A CB -0.650 18.643 19.000 0.488 0.000 0.819 321 A HN 0.350 nan 8.150 nan 0.000 0.442 322 L N -1.135 120.160 121.223 0.122 0.000 2.201 322 L HA -0.131 4.216 4.340 0.011 0.000 0.212 322 L C 2.741 179.698 176.870 0.145 0.000 1.105 322 L CA 1.286 56.185 54.840 0.098 0.000 0.775 322 L CB -0.397 41.702 42.059 0.067 0.000 0.913 322 L HN 0.468 nan 8.230 nan 0.000 0.440 323 R N 0.571 121.142 120.500 0.119 0.000 2.062 323 R HA -0.145 4.201 4.340 0.011 0.000 0.231 323 R C 2.307 178.555 176.300 -0.086 0.000 1.136 323 R CA 1.417 57.502 56.100 -0.025 0.000 0.948 323 R CB -0.147 29.982 30.300 -0.285 0.000 0.845 323 R HN 0.279 nan 8.270 nan 0.000 0.430 324 L N -1.274 119.804 121.223 -0.241 0.000 2.072 324 L HA -0.071 4.275 4.340 0.011 0.000 0.205 324 L C 0.471 176.808 176.870 -0.888 0.000 1.079 324 L CA 0.979 55.499 54.840 -0.533 0.000 0.752 324 L CB -0.032 41.763 42.059 -0.441 0.000 0.906 324 L HN 0.259 nan 8.230 nan 0.000 0.436 325 W N 0.272 121.488 121.300 -0.140 0.000 2.104 325 W HA 0.286 4.957 4.660 0.017 0.000 0.291 325 W C -2.257 174.090 176.519 -0.286 0.000 0.936 325 W CA -1.903 55.210 57.345 -0.387 0.000 1.856 325 W CB 0.467 29.255 29.460 -1.120 0.000 2.036 325 W HN -0.193 nan 8.180 nan 0.000 0.393 326 P HA -0.006 nan 4.420 nan 0.000 0.267 326 P C 1.012 178.331 177.300 0.033 0.000 1.209 326 P CA 0.660 63.755 63.100 -0.008 0.000 0.763 326 P CB 1.240 32.893 31.700 -0.079 0.000 0.816 327 T N -0.263 114.317 114.554 0.044 0.000 3.113 327 T HA 0.193 4.549 4.350 0.011 0.000 0.256 327 T C 0.935 175.684 174.700 0.081 0.000 1.131 327 T CA 0.186 62.356 62.100 0.118 0.000 1.074 327 T CB -0.012 68.958 68.868 0.170 0.000 0.944 327 T HN 0.444 nan 8.240 nan 0.000 0.516 328 A N 2.953 125.798 122.820 0.042 0.000 2.786 328 A HA 0.594 4.920 4.320 0.011 0.000 0.346 328 A C -1.463 176.166 177.584 0.074 0.000 1.265 328 A CA -1.477 50.603 52.037 0.072 0.000 0.858 328 A CB 0.901 19.949 19.000 0.081 0.000 1.118 328 A HN 0.194 nan 8.150 nan 0.000 0.482 329 P HA 0.128 nan 4.420 nan 0.000 0.231 329 P C 0.379 177.695 177.300 0.027 0.000 1.168 329 P CA 1.106 64.232 63.100 0.044 0.000 0.779 329 P CB 0.407 32.151 31.700 0.073 0.000 0.844 330 A N 0.020 122.876 122.820 0.060 0.000 2.486 330 A HA 0.663 4.990 4.320 0.011 0.000 0.300 330 A C -1.124 176.514 177.584 0.089 0.000 1.048 330 A CA -0.643 51.395 52.037 0.002 0.000 0.696 330 A CB 0.972 19.964 19.000 -0.013 0.000 1.278 330 A HN 0.071 nan 8.150 nan 0.000 0.405 331 F N 0.118 120.027 119.950 -0.068 0.000 2.588 331 F HA 0.874 5.407 4.527 0.010 0.000 0.314 331 F C -0.099 175.629 175.800 -0.120 0.000 1.069 331 F CA -0.996 56.953 58.000 -0.085 0.000 0.931 331 F CB 1.730 40.691 39.000 -0.064 0.000 1.260 331 F HN 0.463 nan 8.300 nan 0.000 0.465 332 S N 2.427 118.151 115.700 0.040 0.000 2.501 332 S HA 0.856 5.332 4.470 0.011 0.000 0.301 332 S C -1.102 173.511 174.600 0.022 0.000 1.096 332 S CA -0.536 57.623 58.200 -0.068 0.000 1.063 332 S CB 0.789 63.941 63.200 -0.080 0.000 1.042 332 S HN 0.695 nan 8.310 nan 0.000 0.494 333 L N 3.898 125.110 121.223 -0.019 0.000 2.350 333 L HA 0.656 5.002 4.340 0.011 0.000 0.260 333 L C -1.242 175.708 176.870 0.133 0.000 1.015 333 L CA -1.172 53.693 54.840 0.040 0.000 0.821 333 L CB 1.966 43.992 42.059 -0.055 0.000 1.370 333 L HN 0.813 nan 8.230 nan 0.000 0.416 334 Y N 0.132 120.507 120.300 0.125 0.000 2.524 334 Y HA 0.852 5.409 4.550 0.011 0.000 0.344 334 Y C -0.247 175.792 175.900 0.231 0.000 1.012 334 Y CA -1.450 56.733 58.100 0.139 0.000 1.068 334 Y CB 1.396 39.914 38.460 0.097 0.000 1.249 334 Y HN 0.558 nan 8.280 nan 0.000 0.468 335 A N 3.711 126.692 122.820 0.269 0.000 2.451 335 A HA 0.261 4.587 4.320 0.011 0.000 0.266 335 A C 0.692 178.265 177.584 -0.019 0.000 1.119 335 A CA -0.588 51.464 52.037 0.025 0.000 0.786 335 A CB 0.166 19.210 19.000 0.072 0.000 1.061 335 A HN 0.994 nan 8.150 nan 0.000 0.503 336 K N 0.839 121.091 120.400 -0.246 0.000 2.148 336 K HA -0.039 4.287 4.320 0.011 0.000 0.204 336 K C 0.212 176.781 176.600 -0.052 0.000 1.050 336 K CA 1.138 57.369 56.287 -0.092 0.000 0.942 336 K CB 0.106 32.492 32.500 -0.189 0.000 0.724 336 K HN 0.770 nan 8.250 nan 0.000 0.446 337 E N 0.120 120.244 120.200 -0.127 0.000 2.449 337 E HA 0.147 4.503 4.350 0.011 0.000 0.278 337 E C -1.404 175.141 176.600 -0.091 0.000 0.992 337 E CA -0.725 55.622 56.400 -0.089 0.000 0.807 337 E CB 1.032 30.675 29.700 -0.096 0.000 1.350 337 E HN -0.069 nan 8.360 nan 0.000 0.462 338 D N 0.961 121.329 120.400 -0.054 0.000 2.506 338 D HA 0.262 4.909 4.640 0.011 0.000 0.234 338 D C 0.015 176.280 176.300 -0.057 0.000 1.143 338 D CA 1.056 55.034 54.000 -0.037 0.000 0.871 338 D CB 0.662 41.448 40.800 -0.022 0.000 1.190 338 D HN 0.255 nan 8.370 nan 0.000 0.459 339 T N -0.294 114.241 114.554 -0.031 0.000 2.733 339 T HA 0.368 4.724 4.350 0.011 0.000 0.312 339 T C -1.773 172.948 174.700 0.035 0.000 1.590 339 T CA -0.684 61.398 62.100 -0.030 0.000 1.005 339 T CB 0.889 69.688 68.868 -0.115 0.000 1.528 339 T HN -0.009 nan 8.240 nan 0.000 0.496 340 V N 3.321 123.262 119.914 0.045 0.000 2.384 340 V HA 0.599 4.725 4.120 0.011 0.000 0.287 340 V C -0.203 175.959 176.094 0.113 0.000 1.020 340 V CA -0.754 61.588 62.300 0.071 0.000 0.850 340 V CB 1.216 33.057 31.823 0.030 0.000 0.987 340 V HN 0.785 nan 8.190 nan 0.000 0.436 341 L N 4.960 126.284 121.223 0.168 0.000 2.276 341 L HA 0.725 5.071 4.340 0.011 0.000 0.286 341 L C 1.105 178.075 176.870 0.168 0.000 1.061 341 L CA 1.379 56.334 54.840 0.193 0.000 0.807 341 L CB 0.943 43.125 42.059 0.205 0.000 1.177 341 L HN 0.935 nan 8.230 nan 0.000 0.429 342 G N 3.142 112.010 108.800 0.114 0.000 2.168 342 G HA2 -0.149 3.817 3.960 0.011 0.000 0.257 342 G HA3 -0.149 3.817 3.960 0.011 0.000 0.257 342 G C 1.030 175.933 174.900 0.006 0.000 0.997 342 G CA 0.584 45.732 45.100 0.080 0.000 0.708 342 G HN 1.957 nan 8.290 nan 0.000 0.520 343 G N -0.615 108.183 108.800 -0.003 0.000 2.184 343 G HA2 -0.214 3.752 3.960 0.011 0.000 0.264 343 G HA3 -0.214 3.752 3.960 0.011 0.000 0.264 343 G C 0.765 175.598 174.900 -0.111 0.000 0.975 343 G CA 1.536 46.611 45.100 -0.043 0.000 0.642 343 G HN 1.802 nan 8.290 nan 0.000 0.536 344 E N -1.801 118.272 120.200 -0.211 0.000 2.633 344 E HA 0.271 4.627 4.350 0.011 0.000 0.222 344 E C -0.422 175.888 176.600 -0.484 0.000 0.899 344 E CA -0.420 55.740 56.400 -0.400 0.000 1.292 344 E CB 0.473 29.826 29.700 -0.578 0.000 1.257 344 E HN 0.399 nan 8.360 nan 0.000 0.626 345 Y N 2.378 122.691 120.300 0.021 0.000 2.575 345 Y HA 0.425 4.980 4.550 0.008 0.000 0.326 345 Y C -2.521 173.397 175.900 0.030 0.000 0.979 345 Y CA -3.235 54.879 58.100 0.023 0.000 1.286 345 Y CB 1.051 39.522 38.460 0.019 0.000 1.093 345 Y HN -0.086 nan 8.280 nan 0.000 0.501 346 P HA 0.108 nan 4.420 nan 0.000 0.267 346 P C -0.644 176.717 177.300 0.103 0.000 1.209 346 P CA 0.410 63.565 63.100 0.091 0.000 0.763 346 P CB 0.663 32.398 31.700 0.057 0.000 0.816 347 L N 2.684 123.963 121.223 0.093 0.000 2.354 347 L HA 0.470 4.816 4.340 0.011 0.000 0.269 347 L C 0.643 177.546 176.870 0.055 0.000 1.005 347 L CA -0.853 54.040 54.840 0.088 0.000 0.819 347 L CB 1.972 44.114 42.059 0.138 0.000 1.311 347 L HN 0.251 nan 8.230 nan 0.000 0.423 348 E N 1.209 121.437 120.200 0.046 0.000 2.248 348 E HA 0.219 4.575 4.350 0.011 0.000 0.272 348 E C -0.706 175.912 176.600 0.031 0.000 1.008 348 E CA -0.917 55.499 56.400 0.027 0.000 0.856 348 E CB 1.760 31.472 29.700 0.020 0.000 1.120 348 E HN 0.315 nan 8.360 nan 0.000 0.397 349 K N 0.575 120.983 120.400 0.013 0.000 2.530 349 K HA -0.115 4.212 4.320 0.011 0.000 0.280 349 K C 0.751 177.379 176.600 0.046 0.000 1.004 349 K CA 1.348 57.648 56.287 0.023 0.000 1.071 349 K CB -0.147 32.353 32.500 -0.001 0.000 0.876 349 K HN 0.756 nan 8.250 nan 0.000 0.487 350 G N 2.999 111.866 108.800 0.112 0.000 2.217 350 G HA2 -0.230 3.737 3.960 0.011 0.000 0.246 350 G HA3 -0.230 3.737 3.960 0.011 0.000 0.246 350 G C -0.313 174.656 174.900 0.115 0.000 0.990 350 G CA 0.173 45.334 45.100 0.101 0.000 0.627 350 G HN 0.741 nan 8.290 nan 0.000 0.522 351 D N 1.802 122.266 120.400 0.108 0.000 2.472 351 D HA 0.408 5.054 4.640 0.011 0.000 0.237 351 D C 0.776 177.141 176.300 0.109 0.000 1.141 351 D CA 0.574 54.625 54.000 0.085 0.000 0.875 351 D CB 0.550 41.397 40.800 0.077 0.000 1.192 351 D HN 0.586 nan 8.370 nan 0.000 0.450 352 E N 1.036 121.262 120.200 0.043 0.000 2.214 352 E HA 0.520 4.876 4.350 0.011 0.000 0.274 352 E C -0.413 176.125 176.600 -0.104 0.000 0.977 352 E CA -0.683 55.720 56.400 0.005 0.000 0.827 352 E CB 1.526 31.210 29.700 -0.027 0.000 1.130 352 E HN 0.246 nan 8.360 nan 0.000 0.394 353 L N 2.584 123.711 121.223 -0.161 0.000 2.362 353 L HA 0.510 4.856 4.340 0.011 0.000 0.271 353 L C -0.565 176.074 176.870 -0.386 0.000 1.002 353 L CA -0.985 53.673 54.840 -0.304 0.000 0.818 353 L CB 1.425 43.277 42.059 -0.344 0.000 1.298 353 L HN 0.382 nan 8.230 nan 0.000 0.420 354 M N 2.882 122.148 119.600 -0.557 0.000 2.294 354 M HA 0.398 4.884 4.480 0.011 0.000 0.335 354 M C -0.647 175.337 176.300 -0.526 0.000 1.079 354 M CA -0.696 54.259 55.300 -0.576 0.000 0.982 354 M CB 2.105 34.205 32.600 -0.833 0.000 1.651 354 M HN 0.170 nan 8.290 nan 0.000 0.437 355 V N 4.806 124.341 119.914 -0.631 0.000 2.364 355 V HA 0.218 4.344 4.120 0.011 0.000 0.272 355 V C -0.170 175.664 176.094 -0.433 0.000 1.036 355 V CA -0.677 61.232 62.300 -0.652 0.000 0.880 355 V CB 1.327 32.414 31.823 -1.226 0.000 0.991 355 V HN 0.618 nan 8.190 nan 0.000 0.460 356 L N 6.998 128.085 121.223 -0.227 0.000 2.358 356 L HA 0.406 4.753 4.340 0.011 0.000 0.274 356 L C 1.003 177.782 176.870 -0.153 0.000 1.136 356 L CA 0.634 55.407 54.840 -0.111 0.000 0.970 356 L CB 0.070 42.123 42.059 -0.010 0.000 1.314 356 L HN 0.585 nan 8.230 nan 0.000 0.427 357 I N 4.705 125.159 120.570 -0.193 0.000 2.208 357 I HA -0.159 4.017 4.170 0.011 0.000 0.245 357 I C -0.552 175.310 176.117 -0.424 0.000 1.097 357 I CA 1.021 62.129 61.300 -0.320 0.000 1.363 357 I CB -1.143 36.676 38.000 -0.302 0.000 1.051 357 I HN 0.501 nan 8.210 nan 0.000 0.413 358 P HA -0.177 nan 4.420 nan 0.000 0.220 358 P C 1.540 178.728 177.300 -0.186 0.000 1.148 358 P CA 1.239 64.184 63.100 -0.257 0.000 0.803 358 P CB 0.055 31.640 31.700 -0.192 0.000 0.782 359 Q N -0.629 119.103 119.800 -0.114 0.000 2.137 359 Q HA -0.071 4.276 4.340 0.011 0.000 0.198 359 Q C 1.932 177.939 176.000 0.010 0.000 0.960 359 Q CA 0.819 56.596 55.803 -0.044 0.000 0.847 359 Q CB -1.244 27.493 28.738 -0.002 0.000 0.915 359 Q HN 0.063 nan 8.270 nan 0.000 0.448 360 L N 0.050 121.273 121.223 -0.000 0.000 2.043 360 L HA -0.219 4.127 4.340 0.011 0.000 0.212 360 L C 1.556 178.616 176.870 0.316 0.000 1.075 360 L CA 2.087 57.001 54.840 0.123 0.000 0.752 360 L CB -0.596 41.513 42.059 0.083 0.000 0.891 360 L HN 0.423 nan 8.230 nan 0.000 0.432 361 H N -1.206 117.899 119.070 0.059 0.000 2.563 361 H HA 0.063 4.624 4.556 0.009 0.000 0.272 361 H C 1.019 176.139 175.328 -0.347 0.000 1.005 361 H CA 0.147 56.137 56.048 -0.097 0.000 1.171 361 H CB 0.188 29.840 29.762 -0.184 0.000 1.351 361 H HN 0.369 nan 8.280 nan 0.000 0.602 362 R N 0.514 121.017 120.500 0.006 0.000 2.543 362 R HA 0.015 4.362 4.340 0.011 0.000 0.323 362 R C -0.340 176.046 176.300 0.143 0.000 1.002 362 R CA -0.220 55.867 56.100 -0.020 0.000 1.106 362 R CB 0.655 30.914 30.300 -0.069 0.000 1.280 362 R HN 0.093 nan 8.270 nan 0.000 0.549 363 D N 1.814 122.396 120.400 0.303 0.000 2.349 363 D HA -0.015 4.632 4.640 0.011 0.000 0.266 363 D C 0.542 177.003 176.300 0.268 0.000 1.293 363 D CA 0.460 54.614 54.000 0.257 0.000 0.926 363 D CB 0.884 41.835 40.800 0.252 0.000 1.090 363 D HN 0.012 nan 8.370 nan 0.000 0.502 364 K N 1.492 121.986 120.400 0.158 0.000 2.280 364 K HA -0.115 4.211 4.320 0.011 0.000 0.202 364 K C 1.902 178.546 176.600 0.073 0.000 1.047 364 K CA 1.347 57.709 56.287 0.124 0.000 0.942 364 K CB -0.013 32.533 32.500 0.077 0.000 0.739 364 K HN 0.553 nan 8.250 nan 0.000 0.457 365 T N -0.594 113.990 114.554 0.050 0.000 2.962 365 T HA -0.056 4.300 4.350 0.011 0.000 0.270 365 T C 1.740 176.405 174.700 -0.058 0.000 1.088 365 T CA 0.706 62.808 62.100 0.003 0.000 1.127 365 T CB -0.015 68.858 68.868 0.008 0.000 0.883 365 T HN -0.035 nan 8.240 nan 0.000 0.493 366 I N -1.179 119.330 120.570 -0.102 0.000 2.729 366 I HA 0.230 4.407 4.170 0.011 0.000 0.256 366 I C 1.632 177.495 176.117 -0.422 0.000 1.115 366 I CA 0.469 61.560 61.300 -0.349 0.000 1.446 366 I CB -0.897 36.737 38.000 -0.610 0.000 1.176 366 I HN 0.343 nan 8.210 nan 0.000 0.446 367 W N 1.570 122.838 121.300 -0.054 0.000 3.211 367 W HA 0.441 5.098 4.660 -0.004 0.000 0.292 367 W C 1.351 177.822 176.519 -0.080 0.000 1.268 367 W CA 0.797 58.088 57.345 -0.090 0.000 1.702 367 W CB 0.026 29.433 29.460 -0.088 0.000 1.092 367 W HN 0.257 nan 8.180 nan 0.000 0.643 368 G N 1.010 109.873 108.800 0.106 0.000 2.660 368 G HA2 -0.274 3.692 3.960 0.011 0.000 0.215 368 G HA3 -0.274 3.692 3.960 0.011 0.000 0.215 368 G C 0.103 175.045 174.900 0.070 0.000 1.345 368 G CA -0.030 45.106 45.100 0.060 0.000 0.877 368 G HN 0.055 nan 8.290 nan 0.000 0.549 369 D N 0.575 121.000 120.400 0.042 0.000 2.333 369 D HA 0.073 4.720 4.640 0.011 0.000 0.208 369 D C 1.416 177.735 176.300 0.031 0.000 0.984 369 D CA 1.255 55.276 54.000 0.036 0.000 0.873 369 D CB 0.013 40.828 40.800 0.025 0.000 0.935 369 D HN 0.565 nan 8.370 nan 0.000 0.521 370 D N 0.685 121.103 120.400 0.029 0.000 3.060 370 D HA -0.041 4.605 4.640 0.011 0.000 0.245 370 D C 1.335 177.635 176.300 0.000 0.000 1.274 370 D CA -0.300 53.710 54.000 0.017 0.000 0.864 370 D CB 0.291 41.098 40.800 0.013 0.000 1.073 370 D HN -0.105 nan 8.370 nan 0.000 0.473 371 V N 0.324 120.237 119.914 -0.002 0.000 2.970 371 V HA -0.132 3.994 4.120 0.011 0.000 0.260 371 V C 1.563 177.600 176.094 -0.095 0.000 1.100 371 V CA 1.372 63.642 62.300 -0.050 0.000 1.122 371 V CB -0.100 31.706 31.823 -0.029 0.000 0.721 371 V HN 0.159 nan 8.190 nan 0.000 0.483 372 E N 0.732 120.907 120.200 -0.041 0.000 2.442 372 E HA 0.131 4.488 4.350 0.011 0.000 0.195 372 E C 1.004 177.615 176.600 0.018 0.000 1.030 372 E CA 0.703 57.091 56.400 -0.019 0.000 0.869 372 E CB -0.246 29.472 29.700 0.030 0.000 0.857 372 E HN 0.848 nan 8.360 nan 0.000 0.505 373 E N 0.985 121.188 120.200 0.006 0.000 2.360 373 E HA 0.104 4.460 4.350 0.011 0.000 0.269 373 E C -0.788 175.814 176.600 0.004 0.000 1.022 373 E CA -0.435 55.989 56.400 0.040 0.000 0.887 373 E CB 0.009 29.726 29.700 0.028 0.000 0.990 373 E HN 0.101 nan 8.360 nan 0.000 0.426 374 F N 2.961 122.852 119.950 -0.098 0.000 2.405 374 F HA 0.417 4.951 4.527 0.011 0.000 0.358 374 F C 0.658 176.407 175.800 -0.085 0.000 1.151 374 F CA -0.397 57.482 58.000 -0.201 0.000 1.161 374 F CB 0.622 39.468 39.000 -0.258 0.000 1.245 374 F HN 0.476 nan 8.300 nan 0.000 0.545 375 R N 7.955 128.155 120.500 -0.499 0.000 2.576 375 R HA 0.352 4.698 4.340 0.011 0.000 0.283 375 R C -2.394 173.683 176.300 -0.371 0.000 1.493 375 R CA -1.628 54.284 56.100 -0.312 0.000 1.170 375 R CB 1.071 31.290 30.300 -0.136 0.000 1.189 375 R HN 0.284 nan 8.270 nan 0.000 0.542 376 P HA -0.130 nan 4.420 nan 0.000 0.219 376 P C 0.121 177.366 177.300 -0.092 0.000 1.146 376 P CA 1.008 63.907 63.100 -0.336 0.000 0.808 376 P CB 0.388 31.790 31.700 -0.498 0.000 0.779 377 E N -0.764 119.422 120.200 -0.023 0.000 2.401 377 E HA -0.115 4.241 4.350 0.011 0.000 0.199 377 E C 1.810 178.386 176.600 -0.041 0.000 1.023 377 E CA 0.518 56.935 56.400 0.029 0.000 0.859 377 E CB -0.623 29.111 29.700 0.057 0.000 0.780 377 E HN 0.257 nan 8.360 nan 0.000 0.523 378 R N -0.603 119.829 120.500 -0.112 0.000 2.159 378 R HA -0.112 4.234 4.340 0.011 0.000 0.237 378 R C 0.621 176.670 176.300 -0.418 0.000 1.131 378 R CA 0.960 56.905 56.100 -0.259 0.000 0.982 378 R CB -0.155 29.921 30.300 -0.373 0.000 0.868 378 R HN 0.209 nan 8.270 nan 0.000 0.453 379 F N -0.335 119.543 119.950 -0.120 0.000 2.647 379 F HA 0.149 4.686 4.527 0.016 0.000 0.300 379 F C 1.624 177.378 175.800 -0.078 0.000 1.106 379 F CA -0.371 57.551 58.000 -0.129 0.000 1.313 379 F CB 0.437 39.314 39.000 -0.205 0.000 1.007 379 F HN -0.143 nan 8.300 nan 0.000 0.536 380 E N 1.356 121.587 120.200 0.053 0.000 2.070 380 E HA -0.252 4.104 4.350 0.011 0.000 0.197 380 E C 0.730 177.357 176.600 0.045 0.000 1.004 380 E CA 1.325 57.759 56.400 0.055 0.000 0.805 380 E CB -0.096 29.622 29.700 0.030 0.000 0.744 380 E HN 0.158 nan 8.360 nan 0.000 0.451 381 N N -0.740 117.967 118.700 0.012 0.000 2.851 381 N HA 0.207 4.954 4.740 0.011 0.000 0.248 381 N C -2.410 173.104 175.510 0.008 0.000 1.221 381 N CA -1.946 51.110 53.050 0.010 0.000 0.847 381 N CB 1.140 39.620 38.487 -0.012 0.000 1.150 381 N HN -0.140 nan 8.380 nan 0.000 0.507 382 P HA -0.062 nan 4.420 nan 0.000 0.219 382 P C 0.875 178.205 177.300 0.050 0.000 1.146 382 P CA 0.997 64.153 63.100 0.094 0.000 0.808 382 P CB 0.384 32.169 31.700 0.141 0.000 0.779 383 S N -0.501 115.218 115.700 0.032 0.000 2.447 383 S HA -0.066 4.410 4.470 0.011 0.000 0.233 383 S C 1.935 176.525 174.600 -0.016 0.000 1.006 383 S CA 1.075 59.285 58.200 0.018 0.000 0.957 383 S CB -0.761 62.450 63.200 0.017 0.000 0.773 383 S HN 0.182 nan 8.310 nan 0.000 0.507 384 A N 0.876 123.670 122.820 -0.042 0.000 2.119 384 A HA 0.212 4.539 4.320 0.011 0.000 0.217 384 A C 0.822 178.329 177.584 -0.129 0.000 1.153 384 A CA 0.261 52.250 52.037 -0.079 0.000 0.692 384 A CB -0.409 18.538 19.000 -0.088 0.000 0.799 384 A HN 0.454 nan 8.150 nan 0.000 0.458 385 I N 1.633 122.121 120.570 -0.136 0.000 2.471 385 I HA 0.145 4.321 4.170 0.011 0.000 0.286 385 I C -2.165 173.875 176.117 -0.128 0.000 1.079 385 I CA -1.851 59.325 61.300 -0.208 0.000 1.398 385 I CB 0.802 38.689 38.000 -0.189 0.000 1.403 385 I HN 0.052 nan 8.210 nan 0.000 0.530 386 P HA -0.041 nan 4.420 nan 0.000 0.266 386 P C -0.462 176.814 177.300 -0.039 0.000 1.195 386 P CA -0.245 62.799 63.100 -0.093 0.000 0.768 386 P CB 0.388 32.021 31.700 -0.111 0.000 0.838 387 Q N 2.650 122.422 119.800 -0.046 0.000 2.304 387 Q HA -0.139 4.207 4.340 0.011 0.000 0.301 387 Q C 0.147 176.101 176.000 -0.076 0.000 1.063 387 Q CA 0.465 56.184 55.803 -0.140 0.000 0.947 387 Q CB 0.009 28.611 28.738 -0.226 0.000 1.201 387 Q HN 0.588 nan 8.270 nan 0.000 0.389 388 H N 0.195 119.348 119.070 0.138 0.000 3.641 388 H HA -0.248 4.314 4.556 0.009 0.000 0.193 388 H C 0.635 176.078 175.328 0.193 0.000 1.013 388 H CA 1.048 57.189 56.048 0.155 0.000 1.212 388 H CB -1.714 28.114 29.762 0.111 0.000 1.089 388 H HN 0.660 nan 8.280 nan 0.000 0.339 389 A N 0.254 123.233 122.820 0.264 0.000 2.021 389 A HA 0.179 4.505 4.320 0.011 0.000 0.216 389 A C 0.700 178.653 177.584 0.614 0.000 1.163 389 A CA 0.875 53.091 52.037 0.298 0.000 0.676 389 A CB 0.178 19.178 19.000 -0.000 0.000 0.818 389 A HN 0.171 nan 8.150 nan 0.000 0.453 390 F N 0.366 120.549 119.950 0.388 0.000 2.500 390 F HA 0.527 5.060 4.527 0.010 0.000 0.349 390 F C -0.207 175.851 175.800 0.431 0.000 1.127 390 F CA -0.992 57.264 58.000 0.428 0.000 0.998 390 F CB 1.346 40.594 39.000 0.414 0.000 1.237 390 F HN -0.085 nan 8.300 nan 0.000 0.439 391 K N 7.221 127.776 120.400 0.259 0.000 3.278 391 K HA 0.196 4.523 4.320 0.011 0.000 0.200 391 K C -2.199 174.369 176.600 -0.054 0.000 1.107 391 K CA -1.124 55.230 56.287 0.111 0.000 0.923 391 K CB 0.822 33.482 32.500 0.267 0.000 0.787 391 K HN 0.323 nan 8.250 nan 0.000 0.481 392 P HA -0.100 nan 4.420 nan 0.000 0.225 392 P C 0.308 177.296 177.300 -0.519 0.000 1.148 392 P CA 0.875 63.712 63.100 -0.439 0.000 0.779 392 P CB 0.053 31.328 31.700 -0.709 0.000 0.780 393 F N -0.156 119.738 119.950 -0.092 0.000 2.647 393 F HA 0.439 4.973 4.527 0.011 0.000 0.300 393 F C 1.771 177.491 175.800 -0.134 0.000 1.106 393 F CA 0.456 58.415 58.000 -0.068 0.000 1.313 393 F CB -0.213 38.768 39.000 -0.031 0.000 1.007 393 F HN 0.043 nan 8.300 nan 0.000 0.536 394 G N 1.409 110.130 108.800 -0.131 0.000 2.584 394 G HA2 -0.268 3.698 3.960 0.011 0.000 0.229 394 G HA3 -0.268 3.698 3.960 0.011 0.000 0.229 394 G C -0.982 173.713 174.900 -0.341 0.000 1.320 394 G CA -0.412 44.348 45.100 -0.566 0.000 0.891 394 G HN 0.459 nan 8.290 nan 0.000 0.573 395 N N -0.076 118.392 118.700 -0.386 0.000 2.260 395 N HA 0.677 5.423 4.740 0.011 0.000 0.293 395 N C 0.687 176.183 175.510 -0.023 0.000 1.058 395 N CA 1.675 54.667 53.050 -0.097 0.000 0.824 395 N CB 1.523 39.998 38.487 -0.020 0.000 1.551 395 N HN 2.420 nan 8.380 nan 0.000 0.475 396 G N 2.292 111.131 108.800 0.065 0.000 2.566 396 G HA2 -0.389 3.578 3.960 0.011 0.000 0.280 396 G HA3 -0.389 3.578 3.960 0.011 0.000 0.280 396 G C 0.657 175.609 174.900 0.087 0.000 1.225 396 G CA 0.767 45.915 45.100 0.081 0.000 0.966 396 G HN 0.840 nan 8.290 nan 0.000 0.560 397 Q N -0.207 119.641 119.800 0.080 0.000 2.369 397 Q HA 0.086 4.433 4.340 0.011 0.000 0.206 397 Q C 1.819 177.910 176.000 0.151 0.000 0.963 397 Q CA 1.305 57.182 55.803 0.125 0.000 0.894 397 Q CB 0.074 28.878 28.738 0.110 0.000 0.965 397 Q HN 0.429 nan 8.270 nan 0.000 0.475 398 R N 0.792 121.311 120.500 0.032 0.000 2.426 398 R HA 0.399 4.745 4.340 0.011 0.000 0.263 398 R C 0.069 176.372 176.300 0.006 0.000 0.961 398 R CA 0.325 56.432 56.100 0.011 0.000 1.086 398 R CB -0.044 30.169 30.300 -0.144 0.000 1.186 398 R HN 0.316 nan 8.270 nan 0.000 0.537 399 A N 0.436 123.279 122.820 0.038 0.000 2.346 399 A HA 0.081 4.407 4.320 0.011 0.000 0.252 399 A C 0.303 177.929 177.584 0.070 0.000 1.089 399 A CA -0.437 51.611 52.037 0.018 0.000 0.797 399 A CB 0.364 19.393 19.000 0.048 0.000 1.047 399 A HN 0.473 nan 8.150 nan 0.000 0.494 400 C N 2.262 121.613 119.300 0.085 0.000 2.519 400 C HA 0.022 4.488 4.460 0.011 0.000 0.402 400 C C 1.703 176.681 174.990 -0.019 0.000 1.475 400 C CA 0.336 59.403 59.018 0.083 0.000 1.504 400 C CB -2.179 25.704 27.740 0.239 0.000 2.454 400 C HN 0.748 nan 8.230 nan 0.000 0.615 401 I N 4.610 125.119 120.570 -0.102 0.000 2.830 401 I HA 0.056 4.233 4.170 0.011 0.000 0.263 401 I C 1.997 177.861 176.117 -0.422 0.000 1.230 401 I CA 1.513 62.661 61.300 -0.253 0.000 1.480 401 I CB -0.050 37.718 38.000 -0.387 0.000 1.095 401 I HN 0.925 nan 8.210 nan 0.000 0.455 402 G N -0.188 108.408 108.800 -0.340 0.000 3.233 402 G HA2 -0.084 3.883 3.960 0.011 0.000 0.227 402 G HA3 -0.084 3.883 3.960 0.011 0.000 0.227 402 G C 1.202 176.113 174.900 0.017 0.000 1.175 402 G CA -0.123 44.866 45.100 -0.184 0.000 0.781 402 G HN 0.423 nan 8.290 nan 0.000 0.542 403 Q N -0.016 119.689 119.800 -0.159 0.000 2.045 403 Q HA -0.246 4.100 4.340 0.011 0.000 0.206 403 Q C 2.364 178.239 176.000 -0.208 0.000 0.991 403 Q CA 1.918 57.406 55.803 -0.525 0.000 0.851 403 Q CB 0.009 28.230 28.738 -0.861 0.000 0.911 403 Q HN 0.410 nan 8.270 nan 0.000 0.418 404 Q N -0.406 119.396 119.800 0.002 0.000 2.119 404 Q HA -0.103 4.243 4.340 0.011 0.000 0.201 404 Q C 1.609 177.760 176.000 0.252 0.000 0.972 404 Q CA 1.404 57.280 55.803 0.122 0.000 0.847 404 Q CB -0.383 28.451 28.738 0.161 0.000 0.903 404 Q HN 0.420 nan 8.270 nan 0.000 0.433 405 F N 0.745 120.813 119.950 0.196 0.000 2.075 405 F HA -0.192 4.341 4.527 0.010 0.000 0.297 405 F C 2.038 177.958 175.800 0.200 0.000 1.113 405 F CA 1.438 59.576 58.000 0.230 0.000 1.218 405 F CB -0.574 38.585 39.000 0.266 0.000 0.984 405 F HN 0.073 nan 8.300 nan 0.000 0.472 406 A N 0.375 123.487 122.820 0.487 0.000 1.902 406 A HA -0.146 4.181 4.320 0.011 0.000 0.217 406 A C 2.303 180.053 177.584 0.278 0.000 1.181 406 A CA 1.881 54.153 52.037 0.392 0.000 0.623 406 A CB -1.166 18.069 19.000 0.391 0.000 0.818 406 A HN 0.491 nan 8.150 nan 0.000 0.443 407 L N -1.992 119.369 121.223 0.229 0.000 2.109 407 L HA -0.126 4.220 4.340 0.011 0.000 0.207 407 L C 2.600 179.558 176.870 0.147 0.000 1.086 407 L CA 1.552 56.504 54.840 0.187 0.000 0.760 407 L CB -0.607 41.541 42.059 0.149 0.000 0.910 407 L HN 0.604 nan 8.230 nan 0.000 0.437 408 H N 0.255 119.365 119.070 0.066 0.000 2.326 408 H HA -0.223 4.340 4.556 0.010 0.000 0.301 408 H C 2.177 177.512 175.328 0.012 0.000 1.081 408 H CA 2.042 58.108 56.048 0.031 0.000 1.334 408 H CB 0.242 30.022 29.762 0.030 0.000 1.385 408 H HN 0.264 nan 8.280 nan 0.000 0.504 409 E N 0.376 120.602 120.200 0.044 0.000 2.038 409 E HA -0.175 4.182 4.350 0.011 0.000 0.195 409 E C 2.236 178.848 176.600 0.021 0.000 1.000 409 E CA 1.707 58.106 56.400 -0.002 0.000 0.803 409 E CB -0.620 29.114 29.700 0.057 0.000 0.750 409 E HN 0.520 nan 8.360 nan 0.000 0.448 410 A N -0.454 122.415 122.820 0.080 0.000 1.969 410 A HA -0.114 4.212 4.320 0.011 0.000 0.218 410 A C 2.426 180.043 177.584 0.056 0.000 1.169 410 A CA 1.901 53.994 52.037 0.094 0.000 0.635 410 A CB -0.887 18.200 19.000 0.145 0.000 0.810 410 A HN 0.394 nan 8.150 nan 0.000 0.445 411 T N 0.136 114.698 114.554 0.012 0.000 2.770 411 T HA -0.100 4.257 4.350 0.011 0.000 0.263 411 T C 1.866 176.542 174.700 -0.040 0.000 1.039 411 T CA 1.391 63.484 62.100 -0.011 0.000 1.142 411 T CB -0.403 68.440 68.868 -0.042 0.000 0.868 411 T HN 0.358 nan 8.240 nan 0.000 0.435 412 L N 1.555 122.702 121.223 -0.128 0.000 1.990 412 L HA -0.093 4.253 4.340 0.011 0.000 0.213 412 L C 2.395 179.258 176.870 -0.012 0.000 1.072 412 L CA 1.767 56.546 54.840 -0.102 0.000 0.755 412 L CB -0.834 41.114 42.059 -0.186 0.000 0.889 412 L HN 0.078 nan 8.230 nan 0.000 0.432 413 V N -0.662 119.253 119.914 0.000 0.000 2.307 413 V HA -0.232 3.895 4.120 0.011 0.000 0.245 413 V C 2.477 178.623 176.094 0.086 0.000 1.045 413 V CA 1.634 63.954 62.300 0.033 0.000 1.024 413 V CB -0.675 31.166 31.823 0.030 0.000 0.651 413 V HN 0.508 nan 8.190 nan 0.000 0.449 414 L N 1.360 122.641 121.223 0.096 0.000 2.083 414 L HA 0.003 4.350 4.340 0.011 0.000 0.209 414 L C 2.350 179.316 176.870 0.160 0.000 1.083 414 L CA 2.296 57.216 54.840 0.134 0.000 0.752 414 L CB -1.348 40.786 42.059 0.125 0.000 0.899 414 L HN 0.281 nan 8.230 nan 0.000 0.433 415 G N -0.691 108.183 108.800 0.123 0.000 2.446 415 G HA2 -0.324 3.642 3.960 0.011 0.000 0.217 415 G HA3 -0.324 3.642 3.960 0.011 0.000 0.217 415 G C 1.567 176.565 174.900 0.162 0.000 1.168 415 G CA 1.192 46.367 45.100 0.126 0.000 0.771 415 G HN 0.410 nan 8.290 nan 0.000 0.551 416 M N -0.306 119.396 119.600 0.170 0.000 2.175 416 M HA 0.059 4.546 4.480 0.011 0.000 0.264 416 M C 2.747 179.276 176.300 0.381 0.000 1.063 416 M CA 1.235 56.687 55.300 0.253 0.000 1.119 416 M CB -0.288 32.419 32.600 0.179 0.000 1.377 416 M HN 0.217 nan 8.290 nan 0.000 0.415 417 M N -0.003 119.825 119.600 0.379 0.000 2.117 417 M HA -0.205 4.281 4.480 0.011 0.000 0.262 417 M C 2.026 178.743 176.300 0.697 0.000 1.065 417 M CA 1.605 57.285 55.300 0.634 0.000 1.114 417 M CB -0.433 32.490 32.600 0.538 0.000 1.361 417 M HN 0.268 nan 8.290 nan 0.000 0.408 418 L N -0.341 121.158 121.223 0.460 0.000 2.156 418 L HA -0.169 4.177 4.340 0.011 0.000 0.208 418 L C 2.522 179.526 176.870 0.223 0.000 1.095 418 L CA 1.017 56.084 54.840 0.379 0.000 0.770 418 L CB -0.663 41.560 42.059 0.275 0.000 0.914 418 L HN 0.315 nan 8.230 nan 0.000 0.439 419 K N -0.554 119.933 120.400 0.144 0.000 2.057 419 K HA -0.177 4.149 4.320 0.011 0.000 0.207 419 K C 1.956 178.427 176.600 -0.214 0.000 1.049 419 K CA 1.310 57.558 56.287 -0.065 0.000 0.931 419 K CB 0.035 32.440 32.500 -0.159 0.000 0.714 419 K HN 0.408 nan 8.250 nan 0.000 0.440 420 H N -1.848 117.197 119.070 -0.042 0.000 2.595 420 H HA 0.150 4.712 4.556 0.010 0.000 0.265 420 H C -0.335 174.543 175.328 -0.750 0.000 0.953 420 H CA 0.361 56.168 56.048 -0.402 0.000 1.197 420 H CB 0.507 29.943 29.762 -0.544 0.000 1.438 420 H HN 0.010 nan 8.280 nan 0.000 0.531 421 F N 0.429 120.396 119.950 0.029 0.000 2.613 421 F HA 0.272 4.806 4.527 0.010 0.000 0.310 421 F C -0.112 175.473 175.800 -0.357 0.000 1.085 421 F CA -1.145 56.701 58.000 -0.256 0.000 0.945 421 F CB 1.810 40.451 39.000 -0.598 0.000 1.298 421 F HN -0.227 nan 8.300 nan 0.000 0.455 422 D N 1.376 121.676 120.400 -0.167 0.000 2.175 422 D HA 0.386 5.032 4.640 0.011 0.000 0.248 422 D C -1.088 174.994 176.300 -0.364 0.000 1.047 422 D CA 0.047 53.960 54.000 -0.145 0.000 0.883 422 D CB 1.724 42.500 40.800 -0.040 0.000 1.180 422 D HN 0.176 nan 8.370 nan 0.000 0.438 423 F N 0.747 120.739 119.950 0.071 0.000 2.469 423 F HA 0.246 4.779 4.527 0.011 0.000 0.332 423 F C 0.770 176.573 175.800 0.004 0.000 1.103 423 F CA -0.791 57.213 58.000 0.007 0.000 0.979 423 F CB 1.885 40.892 39.000 0.013 0.000 1.137 423 F HN 0.122 nan 8.300 nan 0.000 0.463 424 E N 1.885 122.172 120.200 0.146 0.000 2.176 424 E HA 0.125 4.481 4.350 0.011 0.000 0.267 424 E C -1.456 175.242 176.600 0.163 0.000 0.893 424 E CA -0.732 55.737 56.400 0.114 0.000 0.761 424 E CB 1.351 31.084 29.700 0.054 0.000 1.133 424 E HN 0.559 nan 8.360 nan 0.000 0.409 425 D N 3.829 124.320 120.400 0.152 0.000 2.608 425 D HA -0.044 4.603 4.640 0.011 0.000 0.224 425 D C 1.037 177.410 176.300 0.122 0.000 1.123 425 D CA -0.037 54.058 54.000 0.158 0.000 1.030 425 D CB -0.015 40.863 40.800 0.130 0.000 1.093 425 D HN 0.563 nan 8.370 nan 0.000 0.497 426 H N 0.761 119.834 119.070 0.005 0.000 2.524 426 H HA -0.061 4.501 4.556 0.011 0.000 0.282 426 H C 1.033 176.357 175.328 -0.007 0.000 1.016 426 H CA 1.400 57.441 56.048 -0.011 0.000 1.270 426 H CB -0.586 29.152 29.762 -0.040 0.000 1.394 426 H HN 0.314 nan 8.280 nan 0.000 0.568 427 T N -1.897 112.388 114.554 -0.447 0.000 3.092 427 T HA 0.065 4.421 4.350 0.011 0.000 0.258 427 T C 0.173 174.823 174.700 -0.082 0.000 1.031 427 T CA -0.267 61.658 62.100 -0.292 0.000 0.925 427 T CB -0.335 68.317 68.868 -0.360 0.000 1.036 427 T HN 0.268 nan 8.240 nan 0.000 0.544 428 N N 1.373 120.062 118.700 -0.018 0.000 2.696 428 N HA -0.203 4.543 4.740 0.011 0.000 0.256 428 N C -0.503 175.042 175.510 0.059 0.000 1.031 428 N CA 0.456 53.521 53.050 0.026 0.000 0.730 428 N CB -2.093 36.393 38.487 -0.002 0.000 0.894 428 N HN 0.756 nan 8.380 nan 0.000 0.544 429 Y N 1.178 121.485 120.300 0.012 0.000 2.721 429 Y HA -0.010 4.546 4.550 0.010 0.000 0.329 429 Y C 0.636 176.570 175.900 0.058 0.000 1.211 429 Y CA 0.374 58.505 58.100 0.052 0.000 1.512 429 Y CB 0.557 39.138 38.460 0.202 0.000 1.249 429 Y HN 0.071 nan 8.280 nan 0.000 0.549 430 E N 7.097 126.900 120.200 -0.662 0.000 2.167 430 E HA 0.093 4.450 4.350 0.011 0.000 0.284 430 E C -0.795 175.169 176.600 -1.060 0.000 1.016 430 E CA -0.909 55.127 56.400 -0.606 0.000 0.817 430 E CB 1.458 30.955 29.700 -0.338 0.000 1.080 430 E HN 0.676 nan 8.360 nan 0.000 0.397 431 L N 3.895 124.707 121.223 -0.685 0.000 2.559 431 L HA -0.039 4.308 4.340 0.011 0.000 0.274 431 L C -0.231 176.375 176.870 -0.440 0.000 1.205 431 L CA 0.867 55.332 54.840 -0.625 0.000 0.907 431 L CB 0.086 41.847 42.059 -0.496 0.000 1.153 431 L HN 0.328 nan 8.230 nan 0.000 0.490 432 D N 5.637 125.843 120.400 -0.322 0.000 2.402 432 D HA 0.268 4.914 4.640 0.011 0.000 0.252 432 D C -0.773 175.421 176.300 -0.176 0.000 1.294 432 D CA -0.238 53.639 54.000 -0.205 0.000 0.948 432 D CB 0.500 41.218 40.800 -0.137 0.000 1.202 432 D HN 0.448 nan 8.370 nan 0.000 0.561 433 I N 3.375 123.806 120.570 -0.233 0.000 2.301 433 I HA 0.179 4.356 4.170 0.011 0.000 0.292 433 I C 0.751 176.783 176.117 -0.142 0.000 1.046 433 I CA -0.561 60.600 61.300 -0.231 0.000 1.282 433 I CB 0.819 38.565 38.000 -0.423 0.000 1.409 433 I HN 0.099 nan 8.210 nan 0.000 0.484 434 K N 7.103 127.445 120.400 -0.098 0.000 2.234 434 K HA 0.290 4.617 4.320 0.011 0.000 0.282 434 K C -0.514 176.067 176.600 -0.032 0.000 1.039 434 K CA -0.381 55.871 56.287 -0.058 0.000 0.928 434 K CB 0.803 33.276 32.500 -0.046 0.000 1.039 434 K HN 0.520 nan 8.250 nan 0.000 0.470 435 E N 3.134 123.323 120.200 -0.018 0.000 2.145 435 E HA 0.140 4.496 4.350 0.011 0.000 0.270 435 E C -0.246 176.365 176.600 0.018 0.000 0.906 435 E CA -0.525 55.879 56.400 0.005 0.000 0.761 435 E CB 1.825 31.527 29.700 0.004 0.000 1.116 435 E HN 0.836 nan 8.360 nan 0.000 0.408 436 T N -0.473 114.102 114.554 0.034 0.000 2.101 436 T HA 0.126 4.482 4.350 0.011 0.000 0.186 436 T C 0.925 175.667 174.700 0.069 0.000 0.743 436 T CA -0.593 61.536 62.100 0.048 0.000 1.232 436 T CB -0.177 68.721 68.868 0.050 0.000 2.686 436 T HN 0.238 nan 8.240 nan 0.000 0.449 437 L N 2.398 123.676 121.223 0.091 0.000 2.291 437 L HA 0.290 4.636 4.340 0.011 0.000 0.214 437 L C 0.894 177.824 176.870 0.099 0.000 1.120 437 L CA 1.505 56.414 54.840 0.116 0.000 0.799 437 L CB -0.890 41.267 42.059 0.163 0.000 0.925 437 L HN 1.020 nan 8.230 nan 0.000 0.446 438 T N -3.767 110.829 114.554 0.070 0.000 2.831 438 T HA 0.566 4.923 4.350 0.011 0.000 0.287 438 T C -0.475 174.269 174.700 0.073 0.000 1.070 438 T CA -0.883 61.256 62.100 0.065 0.000 1.010 438 T CB 1.404 70.288 68.868 0.026 0.000 1.264 438 T HN -0.072 nan 8.240 nan 0.000 0.532 439 L N 0.988 122.283 121.223 0.120 0.000 2.334 439 L HA 0.767 5.113 4.340 0.011 0.000 0.273 439 L C -0.249 176.742 176.870 0.202 0.000 1.013 439 L CA -1.025 53.915 54.840 0.166 0.000 0.816 439 L CB 1.757 43.958 42.059 0.236 0.000 1.278 439 L HN 0.910 nan 8.230 nan 0.000 0.431 440 K N 1.396 121.822 120.400 0.043 0.000 2.551 440 K HA 0.523 4.849 4.320 0.011 0.000 0.269 440 K C -2.999 173.328 176.600 -0.455 0.000 0.949 440 K CA -1.799 54.322 56.287 -0.277 0.000 0.849 440 K CB 2.286 34.677 32.500 -0.181 0.000 1.411 440 K HN 0.096 nan 8.250 nan 0.000 0.432 441 P HA 0.070 nan 4.420 nan 0.000 0.266 441 P C -0.877 176.293 177.300 -0.218 0.000 1.586 441 P CA 0.032 62.802 63.100 -0.551 0.000 1.088 441 P CB 0.477 31.674 31.700 -0.839 0.000 1.584 442 E N 2.627 122.768 120.200 -0.099 0.000 2.465 442 E HA 0.202 4.559 4.350 0.011 0.000 0.260 442 E C 1.181 177.826 176.600 0.076 0.000 0.980 442 E CA 0.617 57.002 56.400 -0.025 0.000 0.927 442 E CB -0.334 29.354 29.700 -0.021 0.000 0.934 442 E HN 0.685 nan 8.360 nan 0.000 0.459 443 G N 4.042 112.856 108.800 0.024 0.000 2.162 443 G HA2 -0.322 3.644 3.960 0.011 0.000 0.260 443 G HA3 -0.322 3.644 3.960 0.011 0.000 0.260 443 G C -0.061 174.790 174.900 -0.082 0.000 0.976 443 G CA 0.134 45.263 45.100 0.048 0.000 0.655 443 G HN 0.560 nan 8.290 nan 0.000 0.533 444 F N 2.149 121.759 119.950 -0.568 0.000 2.541 444 F HA 0.491 5.025 4.527 0.013 0.000 0.378 444 F C 0.618 176.144 175.800 -0.458 0.000 1.068 444 F CA -0.693 56.691 58.000 -1.028 0.000 1.199 444 F CB 0.721 39.144 39.000 -0.963 0.000 1.091 444 F HN 0.606 nan 8.300 nan 0.000 0.555 445 V N 5.855 125.390 119.914 -0.631 0.000 2.962 445 V HA 0.921 5.047 4.120 0.011 0.000 0.313 445 V C -0.873 174.975 176.094 -0.410 0.000 1.099 445 V CA -0.533 61.501 62.300 -0.443 0.000 0.971 445 V CB 1.094 32.843 31.823 -0.124 0.000 1.028 445 V HN 0.939 nan 8.190 nan 0.000 0.430 446 V N -0.032 119.734 119.914 -0.246 0.000 3.206 446 V HA 0.733 4.859 4.120 0.011 0.000 0.305 446 V C -0.875 175.105 176.094 -0.191 0.000 1.257 446 V CA -1.050 61.194 62.300 -0.094 0.000 1.057 446 V CB 2.152 33.834 31.823 -0.236 0.000 1.075 446 V HN 1.023 nan 8.190 nan 0.000 0.443 447 K N 1.129 121.393 120.400 -0.227 0.000 2.221 447 K HA 0.854 5.180 4.320 0.011 0.000 0.258 447 K C -0.614 175.833 176.600 -0.254 0.000 0.944 447 K CA -0.323 55.760 56.287 -0.341 0.000 0.823 447 K CB 2.099 34.358 32.500 -0.402 0.000 1.113 447 K HN 1.158 nan 8.250 nan 0.000 0.431 448 A N 3.096 125.691 122.820 -0.374 0.000 2.287 448 A HA 0.436 4.762 4.320 0.011 0.000 0.317 448 A C -1.058 176.400 177.584 -0.210 0.000 1.220 448 A CA -0.787 50.966 52.037 -0.474 0.000 0.835 448 A CB 0.520 18.995 19.000 -0.875 0.000 1.180 448 A HN 0.535 nan 8.150 nan 0.000 0.500 449 K N 1.634 121.957 120.400 -0.128 0.000 2.263 449 K HA 0.401 4.727 4.320 0.011 0.000 0.272 449 K C 0.270 176.912 176.600 0.070 0.000 1.033 449 K CA -0.040 56.237 56.287 -0.017 0.000 0.884 449 K CB 1.550 34.019 32.500 -0.051 0.000 1.107 449 K HN 0.589 nan 8.250 nan 0.000 0.460 450 S N 2.207 117.976 115.700 0.115 0.000 2.549 450 S HA 0.023 4.499 4.470 0.011 0.000 0.286 450 S C 0.524 175.055 174.600 -0.114 0.000 1.314 450 S CA -0.125 58.044 58.200 -0.051 0.000 1.062 450 S CB 0.365 63.539 63.200 -0.044 0.000 0.865 450 S HN 0.560 nan 8.310 nan 0.000 0.498 451 K N 2.513 122.794 120.400 -0.198 0.000 2.444 451 K HA 0.120 4.447 4.320 0.011 0.000 0.193 451 K C 0.020 176.552 176.600 -0.113 0.000 1.024 451 K CA 0.043 56.249 56.287 -0.135 0.000 1.077 451 K CB -0.071 32.341 32.500 -0.147 0.000 0.833 451 K HN 0.684 nan 8.250 nan 0.000 0.517 452 K N 0.956 121.286 120.400 -0.117 0.000 3.096 452 K HA -0.179 4.147 4.320 0.011 0.000 0.266 452 K C -0.685 175.883 176.600 -0.053 0.000 1.043 452 K CA 0.576 56.820 56.287 -0.071 0.000 0.758 452 K CB -1.814 30.656 32.500 -0.049 0.000 1.260 452 K HN 0.276 nan 8.250 nan 0.000 0.481 453 I N 1.620 122.162 120.570 -0.046 0.000 2.304 453 I HA 0.191 4.368 4.170 0.011 0.000 0.291 453 I C -1.824 174.342 176.117 0.081 0.000 1.018 453 I CA -2.380 58.903 61.300 -0.028 0.000 1.260 453 I CB 0.824 38.722 38.000 -0.171 0.000 1.390 453 I HN -0.126 nan 8.210 nan 0.000 0.475 454 P HA 0.219 nan 4.420 nan 0.000 0.269 454 P C -0.773 176.582 177.300 0.091 0.000 1.215 454 P CA -0.099 63.025 63.100 0.041 0.000 0.780 454 P CB 0.617 32.326 31.700 0.015 0.000 0.898 455 L N -1.381 119.864 121.223 0.037 0.000 2.510 455 L HA 0.897 5.243 4.340 0.011 0.000 0.252 455 L C 0.268 177.132 176.870 -0.009 0.000 1.091 455 L CA -0.591 54.268 54.840 0.032 0.000 0.888 455 L CB 1.279 43.305 42.059 -0.055 0.000 1.507 455 L HN 0.692 nan 8.230 nan 0.000 0.407 456 G N -0.423 108.374 108.800 -0.006 0.000 2.641 456 G HA2 0.305 4.271 3.960 0.011 0.000 0.254 456 G HA3 0.305 4.271 3.960 0.011 0.000 0.254 456 G C 0.494 175.395 174.900 0.002 0.000 1.315 456 G CA 0.191 45.285 45.100 -0.010 0.000 0.907 456 G HN 2.953 nan 8.290 nan 0.000 0.572 457 G N 0.000 108.800 108.800 -0.001 0.000 5.446 457 G HA2 0.000 3.966 3.960 0.011 0.000 0.244 457 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 457 G CA 0.000 45.102 45.100 0.003 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925