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 3kx4_1_A 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 NIRYQIITFL IAGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACEG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 0.000 176.627 176.600 0.046 0.000 0.988 3 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 3 K CB 0.000 32.339 32.500 -0.268 0.000 1.064 4 E N 1.776 122.040 120.200 0.107 0.000 2.191 4 E HA 0.776 5.129 4.350 0.006 0.000 0.274 4 E C 0.248 176.974 176.600 0.210 0.000 0.948 4 E CA -0.216 56.272 56.400 0.146 0.000 0.802 4 E CB 1.109 30.859 29.700 0.085 0.000 1.137 4 E HN 1.497 nan 8.360 nan 0.000 0.397 5 M N 1.390 121.105 119.600 0.193 0.000 2.363 5 M HA 0.734 5.218 4.480 0.006 0.000 0.343 5 M C -2.410 173.955 176.300 0.109 0.000 1.165 5 M CA -1.607 53.782 55.300 0.148 0.000 1.046 5 M CB 1.419 34.036 32.600 0.028 0.000 1.648 5 M HN 0.225 nan 8.290 nan 0.000 0.452 6 P HA 0.190 nan 4.420 nan 0.000 0.271 6 P C -1.722 175.653 177.300 0.125 0.000 1.233 6 P CA -0.240 62.917 63.100 0.095 0.000 0.789 6 P CB 0.487 32.240 31.700 0.087 0.000 0.951 7 Q N 0.783 120.629 119.800 0.076 0.000 2.320 7 Q HA 0.380 4.724 4.340 0.006 0.000 0.272 7 Q C -2.758 173.239 176.000 -0.005 0.000 1.023 7 Q CA -1.705 54.148 55.803 0.084 0.000 0.855 7 Q CB 1.986 30.762 28.738 0.063 0.000 1.367 7 Q HN 0.251 nan 8.270 nan 0.000 0.406 8 P HA 0.135 nan 4.420 nan 0.000 0.289 8 P C -1.098 176.162 177.300 -0.066 0.000 1.299 8 P CA -0.496 62.551 63.100 -0.089 0.000 0.766 8 P CB 0.585 32.211 31.700 -0.124 0.000 1.226 9 K N 0.208 120.572 120.400 -0.060 0.000 2.484 9 K HA 0.128 4.452 4.320 0.006 0.000 0.280 9 K C 0.148 176.682 176.600 -0.111 0.000 1.013 9 K CA 0.076 56.287 56.287 -0.127 0.000 1.029 9 K CB -0.142 32.251 32.500 -0.178 0.000 0.902 9 K HN 0.585 nan 8.250 nan 0.000 0.481 10 T N 0.608 115.038 114.554 -0.206 0.000 2.944 10 T HA 0.468 4.821 4.350 0.006 0.000 0.284 10 T C -0.098 174.416 174.700 -0.309 0.000 1.010 10 T CA -0.717 61.322 62.100 -0.101 0.000 1.025 10 T CB 0.621 69.447 68.868 -0.069 0.000 1.079 10 T HN 0.433 nan 8.240 nan 0.000 0.516 11 F N 0.744 120.658 119.950 -0.060 0.000 2.619 11 F HA 0.538 5.068 4.527 0.006 0.000 0.382 11 F C 1.471 177.253 175.800 -0.030 0.000 1.466 11 F CA -0.110 57.866 58.000 -0.039 0.000 1.137 11 F CB 0.362 39.340 39.000 -0.036 0.000 1.205 11 F HN 1.248 nan 8.300 nan 0.000 0.525 12 G N 1.792 110.631 108.800 0.065 0.000 2.596 12 G HA2 -0.407 3.556 3.960 0.006 0.000 0.304 12 G HA3 -0.407 3.556 3.960 0.006 0.000 0.304 12 G C 1.372 176.303 174.900 0.051 0.000 1.189 12 G CA 0.678 45.804 45.100 0.044 0.000 0.986 12 G HN 0.541 nan 8.290 nan 0.000 0.548 13 E N 0.998 121.228 120.200 0.049 0.000 2.418 13 E HA 0.132 4.485 4.350 0.006 0.000 0.197 13 E C 2.374 179.001 176.600 0.045 0.000 1.026 13 E CA 1.109 57.533 56.400 0.040 0.000 0.862 13 E CB -0.150 29.570 29.700 0.033 0.000 0.799 13 E HN 0.584 nan 8.360 nan 0.000 0.518 14 L N 0.366 121.627 121.223 0.063 0.000 2.591 14 L HA 0.057 4.401 4.340 0.006 0.000 0.228 14 L C 0.693 177.587 176.870 0.041 0.000 1.133 14 L CA -0.168 54.700 54.840 0.046 0.000 0.880 14 L CB -0.358 41.717 42.059 0.027 0.000 1.033 14 L HN -0.017 nan 8.230 nan 0.000 0.450 15 K N 0.371 120.806 120.400 0.057 0.000 1.699 15 K HA -0.355 3.968 4.320 0.006 0.000 0.127 15 K C 0.765 177.377 176.600 0.021 0.000 1.157 15 K CA 2.329 58.627 56.287 0.018 0.000 0.341 15 K CB -1.252 31.230 32.500 -0.031 0.000 0.645 15 K HN 0.261 nan 8.250 nan 0.000 0.848 16 N N 1.260 119.841 118.700 -0.199 0.000 2.353 16 N HA 0.042 4.785 4.740 0.006 0.000 0.185 16 N C 1.435 176.758 175.510 -0.313 0.000 1.098 16 N CA 0.291 53.103 53.050 -0.396 0.000 0.872 16 N CB 0.042 37.802 38.487 -1.212 0.000 0.970 16 N HN 0.261 nan 8.380 nan 0.000 0.467 17 L N 2.100 123.247 121.223 -0.126 0.000 2.051 17 L HA -0.091 4.252 4.340 0.006 0.000 0.214 17 L C -1.056 175.791 176.870 -0.040 0.000 1.076 17 L CA 2.085 56.956 54.840 0.052 0.000 0.758 17 L CB -1.071 41.019 42.059 0.052 0.000 0.890 17 L HN 0.061 nan 8.230 nan 0.000 0.433 18 P HA -0.134 nan 4.420 nan 0.000 0.222 18 P C 2.001 179.084 177.300 -0.361 0.000 1.147 18 P CA 1.151 63.960 63.100 -0.486 0.000 0.790 18 P CB -0.086 30.937 31.700 -1.129 0.000 0.780 19 L N -1.662 119.450 121.223 -0.185 0.000 2.265 19 L HA -0.110 4.234 4.340 0.006 0.000 0.215 19 L C 1.782 178.691 176.870 0.065 0.000 1.117 19 L CA 1.111 55.964 54.840 0.022 0.000 0.782 19 L CB -0.617 41.550 42.059 0.180 0.000 0.914 19 L HN 0.025 nan 8.230 nan 0.000 0.441 20 L N -0.931 120.349 121.223 0.096 0.000 2.769 20 L HA 0.119 4.463 4.340 0.006 0.000 0.240 20 L C 0.492 177.373 176.870 0.018 0.000 1.163 20 L CA -0.207 54.672 54.840 0.066 0.000 0.962 20 L CB -0.245 41.867 42.059 0.089 0.000 1.258 20 L HN 0.112 nan 8.230 nan 0.000 0.513 21 N N 1.502 120.191 118.700 -0.019 0.000 3.050 21 N HA 0.062 4.806 4.740 0.006 0.000 0.289 21 N C -0.424 175.071 175.510 -0.026 0.000 1.209 21 N CA 0.310 53.341 53.050 -0.032 0.000 1.154 21 N CB 0.156 38.601 38.487 -0.070 0.000 1.444 21 N HN 0.068 nan 8.380 nan 0.000 0.529 22 T N -0.312 114.235 114.554 -0.011 0.000 2.885 22 T HA 0.159 4.512 4.350 0.006 0.000 0.322 22 T C 0.180 174.877 174.700 -0.005 0.000 1.387 22 T CA -0.679 61.416 62.100 -0.008 0.000 1.041 22 T CB 0.783 69.649 68.868 -0.004 0.000 1.287 22 T HN 0.069 nan 8.240 nan 0.000 0.491 23 D N 1.803 122.198 120.400 -0.007 0.000 2.182 23 D HA -0.008 4.636 4.640 0.006 0.000 0.201 23 D C 0.459 176.755 176.300 -0.006 0.000 0.986 23 D CA 1.380 55.376 54.000 -0.007 0.000 0.847 23 D CB 0.216 41.009 40.800 -0.012 0.000 0.942 23 D HN 0.496 nan 8.370 nan 0.000 0.467 24 K N 0.194 120.591 120.400 -0.005 0.000 2.877 24 K HA 0.175 4.499 4.320 0.006 0.000 0.176 24 K C -2.026 174.577 176.600 0.006 0.000 1.075 24 K CA -1.118 55.168 56.287 -0.003 0.000 0.939 24 K CB 2.207 34.700 32.500 -0.012 0.000 1.237 24 K HN -0.043 nan 8.250 nan 0.000 0.607 25 P HA -0.129 nan 4.420 nan 0.000 0.217 25 P C 1.373 178.669 177.300 -0.006 0.000 1.151 25 P CA 0.730 63.829 63.100 -0.002 0.000 0.828 25 P CB 0.285 31.981 31.700 -0.007 0.000 0.788 26 V N 0.572 120.497 119.914 0.019 0.000 2.358 26 V HA -0.239 3.885 4.120 0.006 0.000 0.246 26 V C 2.756 178.890 176.094 0.067 0.000 1.047 26 V CA 1.913 64.239 62.300 0.043 0.000 1.035 26 V CB -1.433 30.439 31.823 0.082 0.000 0.658 26 V HN 0.121 nan 8.190 nan 0.000 0.452 27 Q N -0.156 119.691 119.800 0.079 0.000 2.170 27 Q HA -0.135 4.209 4.340 0.006 0.000 0.203 27 Q C 2.378 178.409 176.000 0.052 0.000 0.976 27 Q CA 1.600 57.462 55.803 0.098 0.000 0.858 27 Q CB -0.427 28.358 28.738 0.079 0.000 0.907 27 Q HN 0.680 nan 8.270 nan 0.000 0.433 28 A N 0.843 123.677 122.820 0.022 0.000 1.902 28 A HA -0.169 4.155 4.320 0.006 0.000 0.217 28 A C 2.040 179.611 177.584 -0.021 0.000 1.181 28 A CA 1.141 53.180 52.037 0.004 0.000 0.623 28 A CB -0.627 18.377 19.000 0.007 0.000 0.818 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 L N -1.255 119.949 121.223 -0.031 0.000 2.093 29 L HA -0.189 4.154 4.340 0.006 0.000 0.208 29 L C 2.857 179.729 176.870 0.003 0.000 1.085 29 L CA 1.409 56.215 54.840 -0.056 0.000 0.755 29 L CB -0.419 41.557 42.059 -0.139 0.000 0.904 29 L HN 0.422 nan 8.230 nan 0.000 0.435 30 M N -0.653 118.967 119.600 0.033 0.000 2.117 30 M HA -0.259 4.225 4.480 0.006 0.000 0.262 30 M C 2.354 178.661 176.300 0.012 0.000 1.065 30 M CA 1.728 57.056 55.300 0.046 0.000 1.114 30 M CB -0.366 32.278 32.600 0.074 0.000 1.361 30 M HN 0.084 nan 8.290 nan 0.000 0.408 31 K N 0.944 121.344 120.400 0.000 0.000 2.063 31 K HA -0.139 4.184 4.320 0.006 0.000 0.208 31 K C 1.709 178.263 176.600 -0.077 0.000 1.048 31 K CA 1.346 57.621 56.287 -0.020 0.000 0.928 31 K CB -0.123 32.370 32.500 -0.011 0.000 0.713 31 K HN 0.287 nan 8.250 nan 0.000 0.442 32 I N 0.579 121.060 120.570 -0.147 0.000 2.202 32 I HA -0.260 3.914 4.170 0.006 0.000 0.242 32 I C 2.434 178.338 176.117 -0.355 0.000 1.091 32 I CA 1.108 62.217 61.300 -0.318 0.000 1.368 32 I CB -0.394 37.288 38.000 -0.531 0.000 1.058 32 I HN 0.224 nan 8.210 nan 0.000 0.410 33 A N 0.570 123.270 122.820 -0.200 0.000 1.917 33 A HA -0.287 4.037 4.320 0.006 0.000 0.219 33 A C 1.955 179.544 177.584 0.008 0.000 1.182 33 A CA 2.261 54.320 52.037 0.037 0.000 0.633 33 A CB -0.697 18.417 19.000 0.190 0.000 0.819 33 A HN 0.375 nan 8.150 nan 0.000 0.448 34 D N -0.655 119.737 120.400 -0.013 0.000 2.182 34 D HA -0.118 4.526 4.640 0.006 0.000 0.201 34 D C 1.907 178.198 176.300 -0.015 0.000 0.986 34 D CA 1.218 55.216 54.000 -0.004 0.000 0.847 34 D CB -0.100 40.697 40.800 -0.005 0.000 0.942 34 D HN 0.420 nan 8.370 nan 0.000 0.467 35 E N -0.154 120.016 120.200 -0.049 0.000 2.102 35 E HA 0.076 4.430 4.350 0.006 0.000 0.190 35 E C 2.313 178.887 176.600 -0.043 0.000 0.971 35 E CA 0.197 56.566 56.400 -0.051 0.000 0.821 35 E CB 0.110 29.763 29.700 -0.078 0.000 0.777 35 E HN 0.316 nan 8.360 nan 0.000 0.460 36 L N -0.890 120.293 121.223 -0.067 0.000 2.463 36 L HA 0.221 4.564 4.340 0.006 0.000 0.219 36 L C 1.311 178.215 176.870 0.057 0.000 1.088 36 L CA 0.411 55.236 54.840 -0.026 0.000 0.849 36 L CB 0.055 42.056 42.059 -0.097 0.000 1.012 36 L HN 0.163 nan 8.230 nan 0.000 0.468 37 G N 1.443 110.286 108.800 0.072 0.000 2.445 37 G HA2 -0.259 3.704 3.960 0.006 0.000 0.212 37 G HA3 -0.259 3.704 3.960 0.006 0.000 0.212 37 G C 0.460 175.431 174.900 0.117 0.000 1.217 37 G CA 0.091 45.243 45.100 0.087 0.000 1.002 37 G HN 0.381 nan 8.290 nan 0.000 0.574 38 E N -0.354 119.895 120.200 0.082 0.000 2.418 38 E HA 0.284 4.638 4.350 0.006 0.000 0.197 38 E C 1.111 177.705 176.600 -0.010 0.000 1.026 38 E CA 1.153 57.581 56.400 0.047 0.000 0.862 38 E CB 0.756 30.481 29.700 0.042 0.000 0.799 38 E HN 0.877 nan 8.360 nan 0.000 0.518 39 I N 0.424 120.987 120.570 -0.011 0.000 2.680 39 I HA 0.372 4.545 4.170 0.006 0.000 0.291 39 I C -1.835 174.297 176.117 0.025 0.000 1.244 39 I CA -1.220 59.996 61.300 -0.139 0.000 1.042 39 I CB 1.464 39.200 38.000 -0.440 0.000 1.277 39 I HN 0.071 nan 8.210 nan 0.000 0.423 40 F N 5.163 125.091 119.950 -0.037 0.000 2.613 40 F HA 0.610 5.141 4.527 0.006 0.000 0.310 40 F C -1.196 174.653 175.800 0.081 0.000 1.085 40 F CA -1.023 56.984 58.000 0.012 0.000 0.945 40 F CB 1.122 40.144 39.000 0.037 0.000 1.298 40 F HN 0.355 nan 8.300 nan 0.000 0.455 41 K N 2.026 122.570 120.400 0.240 0.000 2.218 41 K HA 0.538 4.862 4.320 0.006 0.000 0.276 41 K C -2.078 174.745 176.600 0.372 0.000 1.022 41 K CA -0.407 55.997 56.287 0.194 0.000 0.946 41 K CB 0.935 33.511 32.500 0.126 0.000 1.000 41 K HN 0.745 nan 8.250 nan 0.000 0.468 42 F N 3.243 123.306 119.950 0.188 0.000 2.579 42 F HA 0.298 4.829 4.527 0.006 0.000 0.325 42 F C -1.234 174.654 175.800 0.147 0.000 1.162 42 F CA -0.484 57.650 58.000 0.223 0.000 0.946 42 F CB 1.547 40.731 39.000 0.307 0.000 1.211 42 F HN 0.577 nan 8.300 nan 0.000 0.447 43 E N 4.532 124.686 120.200 -0.076 0.000 2.179 43 E HA 0.759 5.112 4.350 0.006 0.000 0.275 43 E C -0.981 175.599 176.600 -0.035 0.000 0.945 43 E CA -1.072 55.336 56.400 0.012 0.000 0.792 43 E CB 2.028 31.719 29.700 -0.015 0.000 1.125 43 E HN 0.648 nan 8.360 nan 0.000 0.397 44 A N 3.349 126.235 122.820 0.111 0.000 2.387 44 A HA 0.657 4.981 4.320 0.006 0.000 0.303 44 A C -2.543 175.081 177.584 0.066 0.000 1.145 44 A CA -1.934 50.164 52.037 0.102 0.000 0.801 44 A CB 0.680 19.791 19.000 0.184 0.000 1.342 44 A HN 0.355 nan 8.150 nan 0.000 0.440 45 P HA 0.220 nan 4.420 nan 0.000 0.258 45 P C 0.903 178.229 177.300 0.044 0.000 1.187 45 P CA 2.243 65.369 63.100 0.043 0.000 0.767 45 P CB 0.282 32.007 31.700 0.042 0.000 0.770 46 G N 2.687 111.508 108.800 0.036 0.000 2.168 46 G HA2 -0.284 3.680 3.960 0.006 0.000 0.263 46 G HA3 -0.284 3.680 3.960 0.006 0.000 0.263 46 G C 0.194 175.114 174.900 0.033 0.000 0.977 46 G CA -0.197 44.922 45.100 0.030 0.000 0.659 46 G HN 0.581 nan 8.290 nan 0.000 0.533 47 R N -1.272 119.258 120.500 0.049 0.000 2.725 47 R HA 0.696 5.039 4.340 0.006 0.000 0.277 47 R C -1.208 175.141 176.300 0.081 0.000 0.987 47 R CA -0.740 55.396 56.100 0.059 0.000 0.901 47 R CB 2.798 33.141 30.300 0.071 0.000 1.207 47 R HN 0.137 nan 8.270 nan 0.000 0.463 48 V N 1.014 120.973 119.914 0.075 0.000 2.733 48 V HA 0.485 4.608 4.120 0.006 0.000 0.306 48 V C -0.615 175.523 176.094 0.073 0.000 1.084 48 V CA -0.594 61.761 62.300 0.091 0.000 0.905 48 V CB 2.303 34.163 31.823 0.062 0.000 1.010 48 V HN 0.836 nan 8.190 nan 0.000 0.424 49 T N 4.547 119.163 114.554 0.104 0.000 2.906 49 T HA 0.694 5.048 4.350 0.006 0.000 0.295 49 T C -0.939 173.745 174.700 -0.027 0.000 1.061 49 T CA -0.682 61.410 62.100 -0.012 0.000 1.000 49 T CB 1.521 70.336 68.868 -0.088 0.000 1.103 49 T HN 0.649 nan 8.240 nan 0.000 0.486 50 R N 2.325 122.718 120.500 -0.178 0.000 2.393 50 R HA 0.450 4.793 4.340 0.006 0.000 0.315 50 R C -1.372 174.664 176.300 -0.439 0.000 0.952 50 R CA -0.588 55.378 56.100 -0.222 0.000 0.842 50 R CB 1.133 31.317 30.300 -0.192 0.000 1.163 50 R HN 0.531 nan 8.270 nan 0.000 0.450 51 Y N 3.132 123.053 120.300 -0.633 0.000 2.350 51 Y HA 0.248 4.802 4.550 0.006 0.000 0.340 51 Y C -0.270 175.282 175.900 -0.580 0.000 1.006 51 Y CA -0.387 57.267 58.100 -0.744 0.000 1.166 51 Y CB 0.843 38.500 38.460 -1.339 0.000 1.168 51 Y HN 0.280 nan 8.280 nan 0.000 0.502 52 L N 2.366 123.394 121.223 -0.324 0.000 2.317 52 L HA 0.417 4.761 4.340 0.006 0.000 0.281 52 L C 0.633 177.417 176.870 -0.143 0.000 1.024 52 L CA 0.348 55.046 54.840 -0.237 0.000 0.810 52 L CB 1.937 43.823 42.059 -0.288 0.000 1.240 52 L HN 0.623 nan 8.230 nan 0.000 0.427 53 S N -1.068 114.592 115.700 -0.067 0.000 2.651 53 S HA 0.112 4.586 4.470 0.006 0.000 0.259 53 S C 0.325 174.929 174.600 0.007 0.000 1.073 53 S CA -0.108 58.084 58.200 -0.014 0.000 1.090 53 S CB 0.535 63.767 63.200 0.053 0.000 1.042 53 S HN 0.696 nan 8.310 nan 0.000 0.581 54 S N 1.302 117.003 115.700 0.002 0.000 2.541 54 S HA 0.382 4.855 4.470 0.006 0.000 0.283 54 S C 0.743 175.358 174.600 0.026 0.000 1.196 54 S CA -0.541 57.677 58.200 0.030 0.000 1.062 54 S CB 1.414 64.635 63.200 0.035 0.000 1.009 54 S HN 0.156 nan 8.310 nan 0.000 0.502 55 Q N 1.707 121.541 119.800 0.057 0.000 2.197 55 Q HA -0.214 4.129 4.340 0.006 0.000 0.207 55 Q C 2.043 178.064 176.000 0.034 0.000 0.984 55 Q CA 1.501 57.340 55.803 0.061 0.000 0.869 55 Q CB -0.217 28.558 28.738 0.063 0.000 0.906 55 Q HN 0.892 nan 8.270 nan 0.000 0.426 56 R N -0.186 120.330 120.500 0.027 0.000 2.083 56 R HA -0.123 4.221 4.340 0.006 0.000 0.237 56 R C 2.454 178.761 176.300 0.011 0.000 1.137 56 R CA 1.492 57.607 56.100 0.024 0.000 0.951 56 R CB -0.187 30.134 30.300 0.035 0.000 0.851 56 R HN 0.312 nan 8.270 nan 0.000 0.434 57 L N -0.095 121.126 121.223 -0.002 0.000 2.209 57 L HA -0.035 4.309 4.340 0.006 0.000 0.207 57 L C 2.336 179.143 176.870 -0.105 0.000 1.094 57 L CA 0.614 55.432 54.840 -0.037 0.000 0.790 57 L CB -0.156 41.874 42.059 -0.048 0.000 0.932 57 L HN 0.220 nan 8.230 nan 0.000 0.447 58 I N 0.612 121.124 120.570 -0.098 0.000 2.546 58 I HA -0.256 3.918 4.170 0.006 0.000 0.255 58 I C 2.603 178.631 176.117 -0.147 0.000 1.163 58 I CA 1.034 62.249 61.300 -0.141 0.000 1.457 58 I CB -0.159 37.785 38.000 -0.093 0.000 1.092 58 I HN 0.305 nan 8.210 nan 0.000 0.434 59 K N 1.073 121.414 120.400 -0.099 0.000 2.147 59 K HA -0.183 4.140 4.320 0.006 0.000 0.205 59 K C 1.609 178.071 176.600 -0.230 0.000 1.049 59 K CA 1.474 57.642 56.287 -0.198 0.000 0.936 59 K CB -0.281 32.223 32.500 0.007 0.000 0.722 59 K HN 0.350 nan 8.250 nan 0.000 0.446 60 E N 0.864 120.996 120.200 -0.114 0.000 2.072 60 E HA -0.091 4.262 4.350 0.006 0.000 0.190 60 E C 2.200 178.762 176.600 -0.064 0.000 0.982 60 E CA 0.871 57.250 56.400 -0.034 0.000 0.803 60 E CB -0.137 29.581 29.700 0.030 0.000 0.755 60 E HN 0.505 nan 8.360 nan 0.000 0.453 61 A N 0.652 123.283 122.820 -0.315 0.000 1.978 61 A HA -0.196 4.127 4.320 0.006 0.000 0.220 61 A C 2.162 179.592 177.584 -0.257 0.000 1.170 61 A CA 1.065 52.706 52.037 -0.660 0.000 0.636 61 A CB -0.643 17.989 19.000 -0.613 0.000 0.810 61 A HN 0.354 nan 8.150 nan 0.000 0.448 62 C N 0.481 119.670 119.300 -0.186 0.000 2.573 62 C HA 0.106 4.570 4.460 0.006 0.000 0.273 62 C C 0.760 175.712 174.990 -0.062 0.000 1.346 62 C CA -0.452 58.493 59.018 -0.122 0.000 1.702 62 C CB -1.546 26.027 27.740 -0.278 0.000 1.751 62 C HN 0.546 nan 8.230 nan 0.000 0.583 63 D N 1.286 121.697 120.400 0.018 0.000 2.336 63 D HA 0.045 4.688 4.640 0.006 0.000 0.249 63 D C 0.895 177.247 176.300 0.087 0.000 1.213 63 D CA 0.223 54.258 54.000 0.060 0.000 0.870 63 D CB 0.509 41.356 40.800 0.079 0.000 1.076 63 D HN 0.445 nan 8.370 nan 0.000 0.483 64 E N 1.339 121.563 120.200 0.041 0.000 2.427 64 E HA -0.109 4.244 4.350 0.006 0.000 0.196 64 E C 1.705 178.277 176.600 -0.046 0.000 1.028 64 E CA 0.403 56.805 56.400 0.003 0.000 0.864 64 E CB 0.208 29.908 29.700 0.000 0.000 0.813 64 E HN 0.527 nan 8.360 nan 0.000 0.514 65 S N 0.466 116.141 115.700 -0.042 0.000 2.481 65 S HA -0.037 4.437 4.470 0.006 0.000 0.231 65 S C 1.811 176.314 174.600 -0.162 0.000 0.996 65 S CA 0.425 58.578 58.200 -0.079 0.000 0.942 65 S CB 0.125 63.294 63.200 -0.051 0.000 0.768 65 S HN 0.153 nan 8.310 nan 0.000 0.520 66 R N -1.056 119.314 120.500 -0.216 0.000 2.250 66 R HA 0.425 4.768 4.340 0.006 0.000 0.194 66 R C -0.802 174.937 176.300 -0.935 0.000 0.927 66 R CA 0.259 56.035 56.100 -0.539 0.000 1.052 66 R CB 0.439 30.406 30.300 -0.556 0.000 1.055 66 R HN 0.389 nan 8.270 nan 0.000 0.537 67 F N -0.295 119.546 119.950 -0.182 0.000 2.601 67 F HA 0.332 4.863 4.527 0.006 0.000 0.309 67 F C -0.505 175.091 175.800 -0.340 0.000 1.089 67 F CA -1.392 56.441 58.000 -0.278 0.000 0.940 67 F CB 1.937 40.821 39.000 -0.193 0.000 1.273 67 F HN -0.244 nan 8.300 nan 0.000 0.450 68 D N 0.872 121.024 120.400 -0.414 0.000 2.477 68 D HA 0.268 4.912 4.640 0.006 0.000 0.234 68 D C -1.100 175.058 176.300 -0.235 0.000 1.048 68 D CA -0.850 52.927 54.000 -0.371 0.000 0.959 68 D CB 1.893 42.414 40.800 -0.465 0.000 1.408 68 D HN 0.501 nan 8.370 nan 0.000 0.496 69 K N 1.558 121.915 120.400 -0.073 0.000 2.484 69 K HA 0.053 4.376 4.320 0.006 0.000 0.280 69 K C -0.489 176.230 176.600 0.199 0.000 1.013 69 K CA -0.085 56.205 56.287 0.005 0.000 1.029 69 K CB 0.210 32.649 32.500 -0.103 0.000 0.902 69 K HN 0.364 nan 8.250 nan 0.000 0.481 70 N N 3.888 122.694 118.700 0.176 0.000 2.443 70 N HA 0.213 4.957 4.740 0.006 0.000 0.295 70 N C -1.186 174.201 175.510 -0.204 0.000 1.076 70 N CA -0.619 52.568 53.050 0.227 0.000 0.919 70 N CB 0.805 39.450 38.487 0.263 0.000 1.176 70 N HN 0.507 nan 8.380 nan 0.000 0.487 71 L N 2.711 123.584 121.223 -0.583 0.000 2.312 71 L HA 0.256 4.600 4.340 0.006 0.000 0.287 71 L C 0.737 177.400 176.870 -0.346 0.000 1.091 71 L CA -0.643 53.814 54.840 -0.639 0.000 0.846 71 L CB -0.006 41.434 42.059 -1.030 0.000 1.219 71 L HN 0.643 nan 8.230 nan 0.000 0.439 72 S N 1.346 116.881 115.700 -0.276 0.000 2.587 72 S HA -0.038 4.435 4.470 0.006 0.000 0.260 72 S C 0.892 175.335 174.600 -0.262 0.000 1.353 72 S CA -0.415 57.658 58.200 -0.212 0.000 0.995 72 S CB 1.135 64.226 63.200 -0.182 0.000 0.912 72 S HN 0.629 nan 8.310 nan 0.000 0.568 73 Q N 1.124 120.775 119.800 -0.248 0.000 2.135 73 Q HA -0.078 4.265 4.340 0.006 0.000 0.204 73 Q C 2.243 177.978 176.000 -0.441 0.000 0.981 73 Q CA 2.218 57.776 55.803 -0.407 0.000 0.856 73 Q CB -1.074 27.491 28.738 -0.289 0.000 0.902 73 Q HN 0.910 nan 8.270 nan 0.000 0.425 74 A N -0.173 122.533 122.820 -0.189 0.000 1.877 74 A HA -0.140 4.184 4.320 0.006 0.000 0.216 74 A C 2.073 179.593 177.584 -0.106 0.000 1.186 74 A CA 1.408 53.417 52.037 -0.048 0.000 0.620 74 A CB -0.761 18.239 19.000 0.000 0.000 0.822 74 A HN 0.439 nan 8.150 nan 0.000 0.443 75 L N -0.810 120.279 121.223 -0.223 0.000 2.046 75 L HA -0.202 4.141 4.340 0.006 0.000 0.208 75 L C 2.573 179.264 176.870 -0.299 0.000 1.077 75 L CA 1.694 56.351 54.840 -0.306 0.000 0.747 75 L CB -0.458 41.329 42.059 -0.453 0.000 0.896 75 L HN 0.365 nan 8.230 nan 0.000 0.432 76 K N -0.491 119.704 120.400 -0.342 0.000 2.103 76 K HA -0.177 4.146 4.320 0.006 0.000 0.207 76 K C 2.005 178.494 176.600 -0.183 0.000 1.048 76 K CA 1.436 57.533 56.287 -0.317 0.000 0.930 76 K CB -0.201 32.068 32.500 -0.385 0.000 0.716 76 K HN 0.071 nan 8.250 nan 0.000 0.444 77 F N 0.461 120.347 119.950 -0.106 0.000 2.146 77 F HA -0.132 4.399 4.527 0.006 0.000 0.298 77 F C 2.245 177.989 175.800 -0.093 0.000 1.096 77 F CA 0.546 58.511 58.000 -0.059 0.000 1.275 77 F CB -0.910 38.059 39.000 -0.052 0.000 1.008 77 F HN -0.247 nan 8.300 nan 0.000 0.480 78 V N 0.183 120.080 119.914 -0.028 0.000 2.594 78 V HA -0.257 3.867 4.120 0.006 0.000 0.253 78 V C 2.480 178.189 176.094 -0.642 0.000 1.069 78 V CA 1.716 63.762 62.300 -0.423 0.000 1.082 78 V CB -0.753 30.949 31.823 -0.202 0.000 0.680 78 V HN 0.238 nan 8.190 nan 0.000 0.469 79 R N 0.288 120.590 120.500 -0.330 0.000 2.193 79 R HA -0.163 4.181 4.340 0.006 0.000 0.229 79 R C 1.751 177.898 176.300 -0.255 0.000 1.110 79 R CA 1.425 57.336 56.100 -0.315 0.000 0.988 79 R CB -0.288 29.862 30.300 -0.250 0.000 0.871 79 R HN 0.464 nan 8.270 nan 0.000 0.458 80 D N -0.112 120.223 120.400 -0.108 0.000 2.265 80 D HA -0.176 4.468 4.640 0.006 0.000 0.208 80 D C 1.116 177.448 176.300 0.053 0.000 0.977 80 D CA 1.333 55.365 54.000 0.052 0.000 0.871 80 D CB 0.027 41.022 40.800 0.326 0.000 0.925 80 D HN 0.535 nan 8.370 nan 0.000 0.485 81 F N -2.503 117.459 119.950 0.020 0.000 2.784 81 F HA 0.571 5.101 4.527 0.006 0.000 0.323 81 F C 1.652 177.510 175.800 0.096 0.000 1.085 81 F CA -0.362 57.653 58.000 0.026 0.000 1.196 81 F CB -0.045 38.923 39.000 -0.052 0.000 1.053 81 F HN -0.118 nan 8.300 nan 0.000 0.578 82 A N 0.853 123.508 122.820 -0.276 0.000 2.267 82 A HA 0.608 4.932 4.320 0.006 0.000 0.213 82 A C 1.782 179.089 177.584 -0.461 0.000 1.192 82 A CA 0.498 52.445 52.037 -0.150 0.000 0.851 82 A CB -1.162 17.750 19.000 -0.146 0.000 0.881 82 A HN 0.779 nan 8.150 nan 0.000 0.494 83 G N 1.293 109.600 108.800 -0.822 0.000 2.582 83 G HA2 -0.354 3.610 3.960 0.006 0.000 0.288 83 G HA3 -0.354 3.610 3.960 0.006 0.000 0.288 83 G C 0.061 174.573 174.900 -0.646 0.000 1.247 83 G CA 0.470 44.768 45.100 -1.336 0.000 0.972 83 G HN 0.925 nan 8.290 nan 0.000 0.557 84 D N 1.288 121.400 120.400 -0.480 0.000 2.889 84 D HA 0.469 5.113 4.640 0.006 0.000 0.243 84 D C 1.066 177.352 176.300 -0.024 0.000 1.270 84 D CA 0.676 54.589 54.000 -0.146 0.000 0.838 84 D CB -0.378 40.401 40.800 -0.035 0.000 1.040 84 D HN 0.825 nan 8.370 nan 0.000 0.480 85 G N -0.148 108.624 108.800 -0.048 0.000 2.651 85 G HA2 0.222 4.186 3.960 0.006 0.000 0.260 85 G HA3 0.222 4.186 3.960 0.006 0.000 0.260 85 G C 1.042 176.012 174.900 0.117 0.000 1.216 85 G CA -0.724 44.404 45.100 0.047 0.000 0.913 85 G HN 0.274 nan 8.290 nan 0.000 0.535 86 L N -0.727 120.597 121.223 0.170 0.000 2.083 86 L HA -0.085 4.259 4.340 0.006 0.000 0.209 86 L C 2.488 179.576 176.870 0.363 0.000 1.083 86 L CA 1.017 56.040 54.840 0.306 0.000 0.752 86 L CB -0.318 41.896 42.059 0.257 0.000 0.899 86 L HN 0.541 nan 8.230 nan 0.000 0.433 87 F N 0.844 120.842 119.950 0.081 0.000 2.259 87 F HA -0.138 4.392 4.527 0.005 0.000 0.298 87 F C 2.231 177.990 175.800 -0.068 0.000 1.088 87 F CA 1.588 59.599 58.000 0.019 0.000 1.358 87 F CB -0.158 38.845 39.000 0.004 0.000 1.040 87 F HN 0.054 nan 8.300 nan 0.000 0.505 88 T N -2.471 112.043 114.554 -0.066 0.000 3.215 88 T HA 0.349 4.702 4.350 0.006 0.000 0.271 88 T C 0.327 174.844 174.700 -0.305 0.000 1.012 88 T CA -0.258 61.672 62.100 -0.282 0.000 0.899 88 T CB -0.341 68.376 68.868 -0.252 0.000 1.089 88 T HN -0.020 nan 8.240 nan 0.000 0.552 89 S N 0.907 116.492 115.700 -0.193 0.000 2.549 89 S HA 0.571 5.045 4.470 0.006 0.000 0.297 89 S C -0.654 173.778 174.600 -0.280 0.000 1.115 89 S CA -1.006 57.103 58.200 -0.151 0.000 1.059 89 S CB 0.693 63.981 63.200 0.147 0.000 1.046 89 S HN 0.531 nan 8.310 nan 0.000 0.506 90 W N 1.179 122.405 121.300 -0.124 0.000 2.158 90 W HA 0.146 4.809 4.660 0.004 0.000 0.339 90 W C 1.708 178.098 176.519 -0.215 0.000 1.294 90 W CA -0.210 57.042 57.345 -0.155 0.000 1.231 90 W CB -0.105 29.213 29.460 -0.237 0.000 1.143 90 W HN 0.623 nan 8.180 nan 0.000 0.571 91 T N 0.823 115.377 114.554 0.002 0.000 2.849 91 T HA -0.253 4.101 4.350 0.006 0.000 0.270 91 T C 1.327 176.046 174.700 0.032 0.000 1.066 91 T CA 1.781 63.634 62.100 -0.411 0.000 1.130 91 T CB -0.342 68.296 68.868 -0.383 0.000 0.864 91 T HN 0.491 nan 8.240 nan 0.000 0.481 92 H N 0.002 119.121 119.070 0.081 0.000 2.529 92 H HA 0.401 4.961 4.556 0.006 0.000 0.277 92 H C 0.321 175.747 175.328 0.163 0.000 1.004 92 H CA -0.298 55.819 56.048 0.115 0.000 1.167 92 H CB -0.232 29.560 29.762 0.051 0.000 1.445 92 H HN 0.333 nan 8.280 nan 0.000 0.554 93 E N 2.013 122.229 120.200 0.026 0.000 2.360 93 E HA 0.007 4.360 4.350 0.006 0.000 0.269 93 E C 1.145 177.856 176.600 0.185 0.000 1.022 93 E CA -0.198 56.246 56.400 0.072 0.000 0.887 93 E CB 1.441 31.220 29.700 0.131 0.000 0.990 93 E HN 0.376 nan 8.360 nan 0.000 0.426 94 K N 3.538 124.014 120.400 0.127 0.000 2.097 94 K HA -0.179 4.145 4.320 0.006 0.000 0.206 94 K C 1.188 177.869 176.600 0.136 0.000 1.049 94 K CA 1.538 57.903 56.287 0.130 0.000 0.933 94 K CB 0.110 32.662 32.500 0.087 0.000 0.717 94 K HN 0.316 nan 8.250 nan 0.000 0.442 95 N N -0.172 118.605 118.700 0.128 0.000 2.396 95 N HA -0.126 4.618 4.740 0.006 0.000 0.180 95 N C 1.079 176.667 175.510 0.129 0.000 1.028 95 N CA 0.943 54.059 53.050 0.109 0.000 0.893 95 N CB -0.226 38.319 38.487 0.097 0.000 0.967 95 N HN 0.417 nan 8.380 nan 0.000 0.440 96 W N 2.155 123.496 121.300 0.069 0.000 2.378 96 W HA -0.051 4.614 4.660 0.009 0.000 0.313 96 W C 1.967 178.562 176.519 0.127 0.000 1.197 96 W CA 1.323 58.720 57.345 0.087 0.000 1.304 96 W CB -0.079 29.422 29.460 0.067 0.000 1.148 96 W HN -0.107 nan 8.180 nan 0.000 0.494 97 K N 0.213 120.745 120.400 0.220 0.000 2.057 97 K HA -0.240 4.084 4.320 0.006 0.000 0.207 97 K C 2.104 178.660 176.600 -0.074 0.000 1.049 97 K CA 1.854 58.169 56.287 0.045 0.000 0.931 97 K CB -0.423 32.220 32.500 0.237 0.000 0.714 97 K HN 0.144 nan 8.250 nan 0.000 0.440 98 K N 0.914 121.307 120.400 -0.013 0.000 2.001 98 K HA -0.108 4.216 4.320 0.006 0.000 0.208 98 K C 2.167 178.730 176.600 -0.061 0.000 1.048 98 K CA 1.253 57.531 56.287 -0.015 0.000 0.932 98 K CB -0.119 32.393 32.500 0.020 0.000 0.715 98 K HN 0.103 nan 8.250 nan 0.000 0.437 99 A N 0.466 123.236 122.820 -0.084 0.000 1.933 99 A HA -0.218 4.106 4.320 0.006 0.000 0.218 99 A C 1.952 179.443 177.584 -0.154 0.000 1.175 99 A CA 1.954 53.945 52.037 -0.077 0.000 0.628 99 A CB -0.952 18.025 19.000 -0.038 0.000 0.814 99 A HN 0.668 nan 8.150 nan 0.000 0.444 100 H N 0.565 119.337 119.070 -0.496 0.000 2.319 100 H HA -0.130 4.429 4.556 0.005 0.000 0.299 100 H C 1.947 177.120 175.328 -0.258 0.000 1.092 100 H CA 2.245 57.951 56.048 -0.569 0.000 1.302 100 H CB -0.143 28.835 29.762 -1.305 0.000 1.373 100 H HN 0.408 nan 8.280 nan 0.000 0.497 101 N N 0.244 118.785 118.700 -0.264 0.000 2.120 101 N HA -0.120 4.623 4.740 0.006 0.000 0.188 101 N C 2.136 177.559 175.510 -0.146 0.000 1.024 101 N CA 1.598 54.533 53.050 -0.191 0.000 0.852 101 N CB -0.235 38.219 38.487 -0.055 0.000 1.003 101 N HN 0.467 nan 8.380 nan 0.000 0.424 102 I N 0.436 120.953 120.570 -0.089 0.000 2.286 102 I HA -0.158 4.016 4.170 0.006 0.000 0.245 102 I C 1.756 177.869 176.117 -0.007 0.000 1.104 102 I CA 0.797 62.077 61.300 -0.033 0.000 1.397 102 I CB -0.064 37.939 38.000 0.004 0.000 1.072 102 I HN 0.045 nan 8.210 nan 0.000 0.417 103 L N 0.012 121.246 121.223 0.019 0.000 2.418 103 L HA -0.063 4.281 4.340 0.006 0.000 0.218 103 L C 2.340 179.295 176.870 0.141 0.000 1.125 103 L CA 0.272 55.200 54.840 0.148 0.000 0.835 103 L CB -0.118 42.128 42.059 0.312 0.000 0.953 103 L HN 0.297 nan 8.230 nan 0.000 0.454 104 L N 1.484 122.689 121.223 -0.030 0.000 1.990 104 L HA -0.164 4.179 4.340 0.006 0.000 0.213 104 L C -0.274 176.612 176.870 0.026 0.000 1.072 104 L CA 1.889 56.699 54.840 -0.050 0.000 0.755 104 L CB -0.972 40.953 42.059 -0.224 0.000 0.889 104 L HN 0.182 nan 8.230 nan 0.000 0.432 105 P HA -0.024 nan 4.420 nan 0.000 0.231 105 P C 1.397 178.662 177.300 -0.059 0.000 1.168 105 P CA 0.882 63.955 63.100 -0.044 0.000 0.779 105 P CB 0.222 31.869 31.700 -0.088 0.000 0.844 106 S N -0.927 114.749 115.700 -0.040 0.000 2.474 106 S HA 0.024 4.497 4.470 0.006 0.000 0.235 106 S C 0.859 175.363 174.600 -0.160 0.000 0.997 106 S CA 0.845 59.007 58.200 -0.064 0.000 0.949 106 S CB -0.623 62.559 63.200 -0.031 0.000 0.766 106 S HN 0.145 nan 8.310 nan 0.000 0.517 107 F N 1.249 121.272 119.950 0.122 0.000 2.724 107 F HA 0.298 4.828 4.527 0.005 0.000 0.310 107 F C 1.165 177.026 175.800 0.103 0.000 1.107 107 F CA -0.672 57.411 58.000 0.137 0.000 1.218 107 F CB 0.059 39.089 39.000 0.050 0.000 1.042 107 F HN 0.013 nan 8.300 nan 0.000 0.540 108 S N -0.829 114.979 115.700 0.180 0.000 2.634 108 S HA 0.119 4.592 4.470 0.006 0.000 0.261 108 S C 1.304 175.956 174.600 0.086 0.000 1.271 108 S CA -0.403 57.860 58.200 0.105 0.000 0.985 108 S CB 1.144 64.364 63.200 0.034 0.000 0.968 108 S HN 0.191 nan 8.310 nan 0.000 0.568 109 Q N 0.186 120.026 119.800 0.067 0.000 2.084 109 Q HA -0.109 4.235 4.340 0.006 0.000 0.202 109 Q C 2.123 178.121 176.000 -0.003 0.000 0.978 109 Q CA 1.779 57.626 55.803 0.074 0.000 0.844 109 Q CB -0.531 28.264 28.738 0.094 0.000 0.898 109 Q HN 0.727 nan 8.270 nan 0.000 0.426 110 Q N -0.467 119.298 119.800 -0.058 0.000 2.135 110 Q HA -0.098 4.246 4.340 0.006 0.000 0.204 110 Q C 1.926 177.790 176.000 -0.226 0.000 0.981 110 Q CA 1.593 57.301 55.803 -0.157 0.000 0.856 110 Q CB -0.615 28.043 28.738 -0.133 0.000 0.902 110 Q HN 0.508 nan 8.270 nan 0.000 0.425 111 A N 0.246 122.958 122.820 -0.179 0.000 2.015 111 A HA -0.135 4.189 4.320 0.006 0.000 0.219 111 A C 1.947 179.269 177.584 -0.437 0.000 1.163 111 A CA 1.121 52.971 52.037 -0.311 0.000 0.646 111 A CB -0.294 18.601 19.000 -0.176 0.000 0.806 111 A HN 0.206 nan 8.150 nan 0.000 0.448 112 M N 0.152 119.649 119.600 -0.172 0.000 2.279 112 M HA -0.117 4.367 4.480 0.006 0.000 0.264 112 M C 1.714 177.882 176.300 -0.220 0.000 1.062 112 M CA 1.308 56.547 55.300 -0.101 0.000 1.099 112 M CB -1.130 31.430 32.600 -0.066 0.000 1.394 112 M HN 0.432 nan 8.290 nan 0.000 0.426 113 K N -0.577 119.560 120.400 -0.439 0.000 2.147 113 K HA -0.061 4.263 4.320 0.006 0.000 0.205 113 K C 2.096 178.545 176.600 -0.252 0.000 1.049 113 K CA 1.327 57.304 56.287 -0.517 0.000 0.936 113 K CB -0.475 31.620 32.500 -0.676 0.000 0.722 113 K HN 0.470 nan 8.250 nan 0.000 0.446 114 G N 0.170 108.774 108.800 -0.327 0.000 2.430 114 G HA2 -0.187 3.777 3.960 0.006 0.000 0.216 114 G HA3 -0.187 3.777 3.960 0.006 0.000 0.216 114 G C 0.951 175.744 174.900 -0.178 0.000 1.146 114 G CA 0.403 45.331 45.100 -0.287 0.000 0.793 114 G HN 0.207 nan 8.290 nan 0.000 0.537 115 Y N -0.435 119.873 120.300 0.014 0.000 2.544 115 Y HA 0.129 4.682 4.550 0.005 0.000 0.286 115 Y C 2.264 178.187 175.900 0.038 0.000 1.141 115 Y CA -0.092 58.021 58.100 0.021 0.000 1.299 115 Y CB -0.826 37.636 38.460 0.005 0.000 1.030 115 Y HN 0.438 nan 8.280 nan 0.000 0.543 116 H N 0.371 119.512 119.070 0.118 0.000 2.352 116 H HA -0.170 4.389 4.556 0.006 0.000 0.299 116 H C 2.260 177.664 175.328 0.127 0.000 1.097 116 H CA 1.844 57.996 56.048 0.174 0.000 1.311 116 H CB 0.010 29.912 29.762 0.235 0.000 1.377 116 H HN 0.223 nan 8.280 nan 0.000 0.504 117 A N 0.317 123.234 122.820 0.162 0.000 1.933 117 A HA -0.168 4.156 4.320 0.006 0.000 0.218 117 A C 2.434 180.024 177.584 0.011 0.000 1.175 117 A CA 1.824 53.910 52.037 0.080 0.000 0.628 117 A CB -0.598 18.457 19.000 0.092 0.000 0.814 117 A HN 0.557 nan 8.150 nan 0.000 0.444 118 M N -1.404 118.220 119.600 0.040 0.000 2.288 118 M HA -0.007 4.476 4.480 0.006 0.000 0.266 118 M C 2.291 178.589 176.300 -0.003 0.000 1.072 118 M CA 1.139 56.456 55.300 0.027 0.000 1.132 118 M CB -0.324 32.312 32.600 0.061 0.000 1.386 118 M HN 0.393 nan 8.290 nan 0.000 0.432 119 M N -0.586 118.993 119.600 -0.035 0.000 2.117 119 M HA -0.173 4.311 4.480 0.006 0.000 0.262 119 M C 2.133 178.364 176.300 -0.115 0.000 1.065 119 M CA 1.228 56.480 55.300 -0.080 0.000 1.114 119 M CB -0.426 32.099 32.600 -0.126 0.000 1.361 119 M HN 0.103 nan 8.290 nan 0.000 0.408 120 V N 0.572 120.373 119.914 -0.189 0.000 2.407 120 V HA -0.282 3.842 4.120 0.006 0.000 0.248 120 V C 2.174 178.222 176.094 -0.077 0.000 1.055 120 V CA 1.970 64.174 62.300 -0.161 0.000 1.049 120 V CB -0.752 30.966 31.823 -0.175 0.000 0.662 120 V HN 0.523 nan 8.190 nan 0.000 0.455 121 D N 0.449 120.821 120.400 -0.047 0.000 2.106 121 D HA -0.204 4.440 4.640 0.006 0.000 0.191 121 D C 1.965 178.260 176.300 -0.008 0.000 0.997 121 D CA 1.750 55.739 54.000 -0.019 0.000 0.834 121 D CB 0.010 40.807 40.800 -0.004 0.000 0.956 121 D HN 0.322 nan 8.370 nan 0.000 0.448 122 I N 1.107 121.685 120.570 0.013 0.000 2.500 122 I HA -0.065 4.108 4.170 0.006 0.000 0.252 122 I C 2.646 178.764 176.117 0.002 0.000 1.142 122 I CA 0.575 61.915 61.300 0.067 0.000 1.451 122 I CB -1.626 36.449 38.000 0.126 0.000 1.093 122 I HN -0.031 nan 8.210 nan 0.000 0.430 123 A N 0.816 123.608 122.820 -0.046 0.000 1.902 123 A HA -0.121 4.202 4.320 0.006 0.000 0.217 123 A C 2.553 180.039 177.584 -0.162 0.000 1.181 123 A CA 1.563 53.541 52.037 -0.099 0.000 0.623 123 A CB -0.930 18.019 19.000 -0.086 0.000 0.818 123 A HN 0.216 nan 8.150 nan 0.000 0.443 124 V N 0.107 119.943 119.914 -0.131 0.000 2.407 124 V HA -0.330 3.794 4.120 0.006 0.000 0.248 124 V C 2.657 178.620 176.094 -0.218 0.000 1.055 124 V CA 2.280 64.487 62.300 -0.156 0.000 1.049 124 V CB -0.854 30.907 31.823 -0.103 0.000 0.662 124 V HN 0.642 nan 8.190 nan 0.000 0.455 125 Q N -0.850 118.820 119.800 -0.217 0.000 2.084 125 Q HA -0.197 4.147 4.340 0.006 0.000 0.202 125 Q C 2.364 177.940 176.000 -0.707 0.000 0.978 125 Q CA 1.577 57.171 55.803 -0.349 0.000 0.844 125 Q CB -0.299 28.324 28.738 -0.192 0.000 0.898 125 Q HN 0.496 nan 8.270 nan 0.000 0.426 126 L N 0.692 121.443 121.223 -0.786 0.000 2.017 126 L HA -0.157 4.187 4.340 0.006 0.000 0.208 126 L C 2.212 178.570 176.870 -0.855 0.000 1.073 126 L CA 1.544 55.767 54.840 -1.027 0.000 0.745 126 L CB -0.687 40.954 42.059 -0.697 0.000 0.894 126 L HN 0.112 nan 8.230 nan 0.000 0.432 127 V N 0.451 120.058 119.914 -0.511 0.000 2.261 127 V HA -0.329 3.795 4.120 0.006 0.000 0.246 127 V C 2.706 178.740 176.094 -0.101 0.000 1.047 127 V CA 1.950 64.124 62.300 -0.209 0.000 1.015 127 V CB -0.638 31.078 31.823 -0.179 0.000 0.642 127 V HN 0.529 nan 8.190 nan 0.000 0.446 128 Q N -0.224 119.454 119.800 -0.203 0.000 2.096 128 Q HA -0.298 4.045 4.340 0.006 0.000 0.204 128 Q C 2.368 178.301 176.000 -0.112 0.000 0.982 128 Q CA 2.073 57.794 55.803 -0.137 0.000 0.850 128 Q CB -0.289 28.354 28.738 -0.159 0.000 0.901 128 Q HN 0.635 nan 8.270 nan 0.000 0.422 129 K N 0.084 120.338 120.400 -0.243 0.000 2.009 129 K HA -0.203 4.121 4.320 0.006 0.000 0.210 129 K C 1.682 178.333 176.600 0.084 0.000 1.049 129 K CA 1.606 57.798 56.287 -0.159 0.000 0.929 129 K CB -0.111 32.200 32.500 -0.316 0.000 0.714 129 K HN 0.199 nan 8.250 nan 0.000 0.440 130 W N 1.970 123.175 121.300 -0.158 0.000 2.363 130 W HA -0.091 4.573 4.660 0.007 0.000 0.296 130 W C 1.988 178.505 176.519 -0.003 0.000 1.212 130 W CA 0.580 57.794 57.345 -0.218 0.000 1.260 130 W CB -0.693 28.393 29.460 -0.623 0.000 1.131 130 W HN 0.240 nan 8.180 nan 0.000 0.530 131 E N -0.048 120.406 120.200 0.423 0.000 2.204 131 E HA -0.162 4.191 4.350 0.006 0.000 0.195 131 E C 1.771 178.451 176.600 0.133 0.000 0.990 131 E CA 1.048 57.632 56.400 0.306 0.000 0.821 131 E CB -0.316 29.470 29.700 0.142 0.000 0.750 131 E HN 0.390 nan 8.360 nan 0.000 0.477 132 R N 0.035 120.584 120.500 0.082 0.000 2.334 132 R HA 0.217 4.561 4.340 0.006 0.000 0.216 132 R C 0.632 176.938 176.300 0.010 0.000 0.905 132 R CA -0.197 55.919 56.100 0.026 0.000 1.064 132 R CB 0.288 30.585 30.300 -0.004 0.000 1.046 132 R HN 0.020 nan 8.270 nan 0.000 0.508 133 L N 1.847 123.077 121.223 0.012 0.000 2.426 133 L HA 0.061 4.405 4.340 0.006 0.000 0.271 133 L C 0.393 177.241 176.870 -0.036 0.000 1.169 133 L CA -0.115 54.703 54.840 -0.035 0.000 0.836 133 L CB 0.318 42.323 42.059 -0.090 0.000 1.112 133 L HN 0.163 nan 8.230 nan 0.000 0.465 134 N N 1.189 119.861 118.700 -0.047 0.000 2.445 134 N HA 0.135 4.879 4.740 0.006 0.000 0.264 134 N C 0.791 176.269 175.510 -0.053 0.000 1.227 134 N CA 0.136 53.163 53.050 -0.039 0.000 0.963 134 N CB 1.268 39.734 38.487 -0.035 0.000 1.188 134 N HN 0.717 nan 8.380 nan 0.000 0.491 135 A N 0.864 123.659 122.820 -0.042 0.000 1.948 135 A HA -0.232 4.092 4.320 0.006 0.000 0.220 135 A C 1.827 179.376 177.584 -0.058 0.000 1.177 135 A CA 2.538 54.546 52.037 -0.048 0.000 0.636 135 A CB -1.368 17.612 19.000 -0.033 0.000 0.815 135 A HN 0.856 nan 8.150 nan 0.000 0.449 136 D N -0.208 120.164 120.400 -0.047 0.000 2.348 136 D HA 0.136 4.780 4.640 0.006 0.000 0.216 136 D C 0.856 177.129 176.300 -0.046 0.000 0.970 136 D CA 1.010 54.987 54.000 -0.038 0.000 0.889 136 D CB -0.258 40.529 40.800 -0.022 0.000 0.912 136 D HN 0.793 nan 8.370 nan 0.000 0.524 137 E N -0.227 119.923 120.200 -0.084 0.000 2.232 137 E HA 0.501 4.854 4.350 0.006 0.000 0.265 137 E C 0.001 176.503 176.600 -0.164 0.000 1.001 137 E CA -0.750 55.575 56.400 -0.124 0.000 0.870 137 E CB 1.439 31.045 29.700 -0.156 0.000 1.175 137 E HN 0.727 nan 8.360 nan 0.000 0.407 138 H N -0.432 118.516 119.070 -0.203 0.000 2.869 138 H HA 0.561 5.121 4.556 0.006 0.000 0.342 138 H C -0.836 174.324 175.328 -0.281 0.000 1.250 138 H CA -1.059 54.815 56.048 -0.290 0.000 1.217 138 H CB 0.851 30.472 29.762 -0.234 0.000 1.917 138 H HN 0.322 nan 8.280 nan 0.000 0.586 139 I N 1.015 121.436 120.570 -0.250 0.000 2.412 139 I HA 0.123 4.297 4.170 0.006 0.000 0.296 139 I C -0.103 175.931 176.117 -0.138 0.000 0.987 139 I CA -0.495 60.587 61.300 -0.363 0.000 1.180 139 I CB 1.784 39.321 38.000 -0.772 0.000 1.340 139 I HN 0.470 nan 8.210 nan 0.000 0.455 140 E N 5.141 125.290 120.200 -0.085 0.000 2.001 140 E HA 0.139 4.493 4.350 0.006 0.000 0.279 140 E C 0.579 177.141 176.600 -0.063 0.000 1.045 140 E CA -0.270 56.104 56.400 -0.044 0.000 0.833 140 E CB 1.497 31.203 29.700 0.008 0.000 1.077 140 E HN 0.453 nan 8.360 nan 0.000 0.397 141 V N 5.417 125.212 119.914 -0.198 0.000 2.244 141 V HA -0.161 3.963 4.120 0.006 0.000 0.244 141 V C -0.973 175.139 176.094 0.031 0.000 1.042 141 V CA 1.576 63.797 62.300 -0.131 0.000 1.006 141 V CB -1.033 30.542 31.823 -0.414 0.000 0.641 141 V HN 0.565 nan 8.190 nan 0.000 0.446 142 P HA -0.133 nan 4.420 nan 0.000 0.216 142 P C 1.395 178.722 177.300 0.046 0.000 1.150 142 P CA 1.327 64.436 63.100 0.016 0.000 0.837 142 P CB 0.044 31.722 31.700 -0.037 0.000 0.786 143 E N -0.297 119.928 120.200 0.042 0.000 2.051 143 E HA -0.163 4.191 4.350 0.006 0.000 0.192 143 E C 1.822 178.478 176.600 0.093 0.000 0.991 143 E CA 1.289 57.720 56.400 0.053 0.000 0.799 143 E CB -0.846 28.879 29.700 0.041 0.000 0.748 143 E HN 0.218 nan 8.360 nan 0.000 0.449 144 D N -0.644 119.858 120.400 0.170 0.000 2.149 144 D HA -0.086 4.557 4.640 0.006 0.000 0.201 144 D C 1.733 178.176 176.300 0.237 0.000 0.972 144 D CA 0.766 54.937 54.000 0.285 0.000 0.835 144 D CB -0.021 41.062 40.800 0.473 0.000 0.966 144 D HN 0.110 nan 8.370 nan 0.000 0.476 145 M N 0.274 119.989 119.600 0.192 0.000 2.159 145 M HA -0.086 4.398 4.480 0.006 0.000 0.263 145 M C 2.114 178.492 176.300 0.131 0.000 1.063 145 M CA 1.109 56.504 55.300 0.158 0.000 1.110 145 M CB -1.305 31.379 32.600 0.140 0.000 1.374 145 M HN -0.064 nan 8.290 nan 0.000 0.411 146 T N 0.255 114.873 114.554 0.107 0.000 2.777 146 T HA -0.087 4.267 4.350 0.006 0.000 0.266 146 T C 1.994 176.724 174.700 0.050 0.000 1.040 146 T CA 1.067 63.235 62.100 0.113 0.000 1.141 146 T CB -0.133 68.801 68.868 0.110 0.000 0.868 146 T HN 0.367 nan 8.240 nan 0.000 0.444 147 R N 0.591 121.062 120.500 -0.050 0.000 2.105 147 R HA -0.031 4.312 4.340 0.006 0.000 0.239 147 R C 2.416 178.583 176.300 -0.221 0.000 1.135 147 R CA 0.978 56.906 56.100 -0.287 0.000 0.967 147 R CB -0.512 29.360 30.300 -0.712 0.000 0.861 147 R HN 0.257 nan 8.270 nan 0.000 0.442 148 L N 1.278 122.508 121.223 0.011 0.000 2.027 148 L HA -0.122 4.221 4.340 0.006 0.000 0.206 148 L C 2.160 179.122 176.870 0.153 0.000 1.074 148 L CA 2.633 57.578 54.840 0.174 0.000 0.745 148 L CB -1.367 40.830 42.059 0.231 0.000 0.898 148 L HN 0.306 nan 8.230 nan 0.000 0.433 149 T N -2.097 112.554 114.554 0.162 0.000 2.812 149 T HA -0.137 4.217 4.350 0.006 0.000 0.264 149 T C 2.238 177.079 174.700 0.235 0.000 1.042 149 T CA 1.226 63.455 62.100 0.216 0.000 1.140 149 T CB -0.678 68.328 68.868 0.230 0.000 0.870 149 T HN 0.351 nan 8.240 nan 0.000 0.445 150 L N 1.109 122.444 121.223 0.185 0.000 1.989 150 L HA -0.101 4.243 4.340 0.006 0.000 0.211 150 L C 2.714 179.758 176.870 0.289 0.000 1.071 150 L CA 1.881 56.817 54.840 0.161 0.000 0.749 150 L CB -0.664 41.367 42.059 -0.047 0.000 0.890 150 L HN 0.200 nan 8.230 nan 0.000 0.431 151 D N -0.896 119.635 120.400 0.219 0.000 2.144 151 D HA -0.157 4.487 4.640 0.006 0.000 0.199 151 D C 2.175 178.577 176.300 0.170 0.000 0.984 151 D CA 1.528 55.663 54.000 0.225 0.000 0.834 151 D CB -0.204 40.672 40.800 0.127 0.000 0.955 151 D HN 0.236 nan 8.370 nan 0.000 0.465 152 T N 0.292 114.960 114.554 0.189 0.000 2.777 152 T HA -0.032 4.322 4.350 0.006 0.000 0.266 152 T C 2.142 176.992 174.700 0.250 0.000 1.040 152 T CA 0.543 62.759 62.100 0.195 0.000 1.141 152 T CB -0.147 68.848 68.868 0.211 0.000 0.868 152 T HN 0.147 nan 8.240 nan 0.000 0.444 153 I N 1.137 121.877 120.570 0.282 0.000 2.315 153 I HA -0.047 4.127 4.170 0.006 0.000 0.248 153 I C 2.867 179.117 176.117 0.223 0.000 1.117 153 I CA 1.028 62.467 61.300 0.231 0.000 1.404 153 I CB -0.669 37.461 38.000 0.216 0.000 1.071 153 I HN 0.296 nan 8.210 nan 0.000 0.419 154 G N 1.112 110.053 108.800 0.235 0.000 2.446 154 G HA2 -0.272 3.692 3.960 0.006 0.000 0.217 154 G HA3 -0.272 3.692 3.960 0.006 0.000 0.217 154 G C 1.611 176.339 174.900 -0.287 0.000 1.168 154 G CA 0.718 45.778 45.100 -0.067 0.000 0.771 154 G HN 0.203 nan 8.290 nan 0.000 0.551 155 L N 0.404 121.535 121.223 -0.154 0.000 2.044 155 L HA 0.052 4.396 4.340 0.006 0.000 0.205 155 L C 2.857 179.694 176.870 -0.056 0.000 1.075 155 L CA 1.386 56.137 54.840 -0.148 0.000 0.747 155 L CB -0.716 41.298 42.059 -0.074 0.000 0.903 155 L HN 0.294 nan 8.230 nan 0.000 0.435 156 C N -0.672 118.640 119.300 0.020 0.000 2.446 156 C HA 0.062 4.525 4.460 0.006 0.000 0.279 156 C C 2.692 177.642 174.990 -0.066 0.000 1.366 156 C CA 0.366 59.378 59.018 -0.011 0.000 1.763 156 C CB -1.707 26.022 27.740 -0.018 0.000 1.929 156 C HN 0.718 nan 8.230 nan 0.000 0.509 157 G N 0.595 109.423 108.800 0.046 0.000 2.404 157 G HA2 -0.011 3.952 3.960 0.006 0.000 0.214 157 G HA3 -0.011 3.952 3.960 0.006 0.000 0.214 157 G C 0.807 175.910 174.900 0.340 0.000 1.189 157 G CA 1.310 46.543 45.100 0.222 0.000 0.789 157 G HN 0.614 nan 8.290 nan 0.000 0.533 158 F N -2.037 117.888 119.950 -0.040 0.000 2.790 158 F HA 0.427 4.957 4.527 0.006 0.000 0.347 158 F C -0.020 175.752 175.800 -0.046 0.000 1.252 158 F CA -1.639 56.331 58.000 -0.050 0.000 1.109 158 F CB -1.089 37.867 39.000 -0.073 0.000 1.205 158 F HN 0.068 nan 8.300 nan 0.000 0.510 159 N N 1.487 120.081 118.700 -0.177 0.000 2.727 159 N HA -0.314 4.429 4.740 0.006 0.000 0.249 159 N C -1.237 174.059 175.510 -0.357 0.000 1.048 159 N CA 0.933 53.856 53.050 -0.211 0.000 0.714 159 N CB -1.538 36.888 38.487 -0.101 0.000 0.959 159 N HN 0.771 nan 8.380 nan 0.000 0.544 160 Y N 0.295 120.094 120.300 -0.836 0.000 2.364 160 Y HA 0.525 5.079 4.550 0.006 0.000 0.340 160 Y C 0.084 175.468 175.900 -0.860 0.000 0.975 160 Y CA -0.994 56.525 58.100 -0.969 0.000 1.089 160 Y CB 0.970 38.435 38.460 -1.658 0.000 1.192 160 Y HN 0.024 nan 8.280 nan 0.000 0.454 161 R N 6.172 125.978 120.500 -1.158 0.000 2.198 161 R HA 0.177 4.520 4.340 0.006 0.000 0.339 161 R C -0.208 175.664 176.300 -0.713 0.000 1.020 161 R CA -0.315 55.342 56.100 -0.739 0.000 0.864 161 R CB 0.374 30.406 30.300 -0.447 0.000 1.105 161 R HN 0.737 nan 8.270 nan 0.000 0.463 162 F N 1.152 120.944 119.950 -0.263 0.000 2.502 162 F HA -0.049 4.482 4.527 0.006 0.000 0.298 162 F C 0.843 176.647 175.800 0.007 0.000 1.111 162 F CA 0.062 58.000 58.000 -0.104 0.000 1.445 162 F CB -0.156 38.800 39.000 -0.073 0.000 1.081 162 F HN 0.513 nan 8.300 nan 0.000 0.558 163 N N 0.387 119.168 118.700 0.135 0.000 2.705 163 N HA -0.209 4.535 4.740 0.006 0.000 0.255 163 N C 1.115 176.771 175.510 0.244 0.000 1.008 163 N CA 0.824 54.002 53.050 0.213 0.000 0.742 163 N CB -1.160 37.386 38.487 0.098 0.000 0.906 163 N HN 0.149 nan 8.380 nan 0.000 0.541 164 S N -0.926 114.821 115.700 0.079 0.000 2.419 164 S HA -0.041 4.433 4.470 0.006 0.000 0.233 164 S C 1.222 175.700 174.600 -0.204 0.000 1.016 164 S CA 0.650 58.785 58.200 -0.109 0.000 0.974 164 S CB -0.068 62.955 63.200 -0.295 0.000 0.786 164 S HN 0.444 nan 8.310 nan 0.000 0.492 165 F N -0.262 119.723 119.950 0.058 0.000 2.811 165 F HA 0.208 4.738 4.527 0.006 0.000 0.301 165 F C 0.746 176.401 175.800 -0.241 0.000 1.151 165 F CA -0.121 57.818 58.000 -0.102 0.000 1.412 165 F CB -0.484 38.397 39.000 -0.198 0.000 1.113 165 F HN 0.228 nan 8.300 nan 0.000 0.579 166 Y N 0.383 120.766 120.300 0.139 0.000 2.555 166 Y HA 0.259 4.812 4.550 0.006 0.000 0.259 166 Y C 0.760 176.698 175.900 0.063 0.000 1.179 166 Y CA -0.530 57.625 58.100 0.092 0.000 1.230 166 Y CB 0.123 38.623 38.460 0.067 0.000 1.146 166 Y HN -0.129 nan 8.280 nan 0.000 0.526 167 R N -1.744 118.849 120.500 0.154 0.000 2.739 167 R HA 0.348 4.691 4.340 0.006 0.000 0.271 167 R C -0.787 175.550 176.300 0.061 0.000 1.010 167 R CA -0.639 55.524 56.100 0.105 0.000 0.897 167 R CB 1.274 31.637 30.300 0.106 0.000 1.236 167 R HN -0.092 nan 8.270 nan 0.000 0.466 168 D N 0.503 120.931 120.400 0.047 0.000 2.197 168 D HA -0.017 4.626 4.640 0.006 0.000 0.212 168 D C -0.273 176.041 176.300 0.022 0.000 0.963 168 D CA 1.383 55.401 54.000 0.030 0.000 0.864 168 D CB 0.468 41.283 40.800 0.025 0.000 1.009 168 D HN 0.340 nan 8.370 nan 0.000 0.479 169 Q N 1.219 121.034 119.800 0.025 0.000 2.290 169 Q HA 0.344 4.688 4.340 0.006 0.000 0.259 169 Q C -2.346 173.670 176.000 0.027 0.000 0.941 169 Q CA -1.671 54.142 55.803 0.017 0.000 0.912 169 Q CB 1.556 30.301 28.738 0.012 0.000 1.244 169 Q HN -0.036 nan 8.270 nan 0.000 0.441 170 P HA -0.090 nan 4.420 nan 0.000 0.270 170 P C -0.521 176.835 177.300 0.093 0.000 1.227 170 P CA -0.204 62.917 63.100 0.035 0.000 0.788 170 P CB 0.432 32.126 31.700 -0.010 0.000 0.926 171 H N 3.107 122.202 119.070 0.042 0.000 3.038 171 H HA -0.029 4.531 4.556 0.006 0.000 0.338 171 H C -1.523 173.861 175.328 0.092 0.000 1.041 171 H CA -0.906 55.216 56.048 0.122 0.000 1.394 171 H CB 0.256 30.182 29.762 0.273 0.000 1.357 171 H HN 0.220 nan 8.280 nan 0.000 0.600 172 P HA -0.170 nan 4.420 nan 0.000 0.218 172 P C 1.608 179.031 177.300 0.206 0.000 1.148 172 P CA 1.102 64.258 63.100 0.094 0.000 0.822 172 P CB -0.247 31.455 31.700 0.003 0.000 0.784 173 F N 0.324 120.485 119.950 0.352 0.000 2.091 173 F HA -0.227 4.303 4.527 0.006 0.000 0.299 173 F C 2.042 177.809 175.800 -0.055 0.000 1.103 173 F CA 1.587 59.679 58.000 0.153 0.000 1.228 173 F CB -0.635 38.490 39.000 0.208 0.000 0.984 173 F HN -0.235 nan 8.300 nan 0.000 0.477 174 I N -0.555 120.094 120.570 0.132 0.000 2.252 174 I HA -0.297 3.877 4.170 0.006 0.000 0.245 174 I C 2.278 178.310 176.117 -0.142 0.000 1.102 174 I CA 1.656 62.887 61.300 -0.115 0.000 1.385 174 I CB -0.783 37.082 38.000 -0.225 0.000 1.064 174 I HN 0.153 nan 8.210 nan 0.000 0.414 175 T N -0.119 114.391 114.554 -0.074 0.000 2.746 175 T HA -0.163 4.191 4.350 0.006 0.000 0.267 175 T C 2.136 176.758 174.700 -0.130 0.000 1.039 175 T CA 1.856 63.909 62.100 -0.078 0.000 1.142 175 T CB -0.117 68.729 68.868 -0.038 0.000 0.866 175 T HN 0.266 nan 8.240 nan 0.000 0.444 176 S N 0.791 116.380 115.700 -0.183 0.000 2.383 176 S HA 0.031 4.505 4.470 0.006 0.000 0.227 176 S C 2.009 176.395 174.600 -0.356 0.000 1.026 176 S CA 0.979 59.030 58.200 -0.248 0.000 0.981 176 S CB -0.314 62.719 63.200 -0.278 0.000 0.818 176 S HN 0.467 nan 8.310 nan 0.000 0.472 177 M N 1.216 120.536 119.600 -0.466 0.000 2.086 177 M HA -0.095 4.388 4.480 0.006 0.000 0.261 177 M C 1.886 178.015 176.300 -0.284 0.000 1.067 177 M CA 1.534 56.547 55.300 -0.479 0.000 1.116 177 M CB -0.304 32.019 32.600 -0.461 0.000 1.348 177 M HN 0.139 nan 8.290 nan 0.000 0.407 178 V N 0.566 120.372 119.914 -0.180 0.000 2.343 178 V HA -0.281 3.843 4.120 0.006 0.000 0.247 178 V C 2.472 178.528 176.094 -0.063 0.000 1.051 178 V CA 2.224 64.483 62.300 -0.068 0.000 1.036 178 V CB -0.899 30.899 31.823 -0.042 0.000 0.654 178 V HN 0.541 nan 8.190 nan 0.000 0.451 179 R N -0.348 120.096 120.500 -0.093 0.000 2.148 179 R HA -0.067 4.276 4.340 0.006 0.000 0.227 179 R C 2.247 178.521 176.300 -0.044 0.000 1.103 179 R CA 1.260 57.325 56.100 -0.059 0.000 0.983 179 R CB -0.316 29.950 30.300 -0.056 0.000 0.874 179 R HN 0.527 nan 8.270 nan 0.000 0.451 180 A N 0.618 123.355 122.820 -0.139 0.000 1.897 180 A HA -0.088 4.235 4.320 0.006 0.000 0.215 180 A C 2.053 179.649 177.584 0.020 0.000 1.181 180 A CA 0.885 52.859 52.037 -0.105 0.000 0.620 180 A CB -0.416 18.121 19.000 -0.771 0.000 0.821 180 A HN 0.287 nan 8.150 nan 0.000 0.443 181 L N -0.530 120.673 121.223 -0.032 0.000 2.046 181 L HA -0.205 4.138 4.340 0.006 0.000 0.208 181 L C 2.119 179.067 176.870 0.130 0.000 1.077 181 L CA 1.503 56.467 54.840 0.207 0.000 0.747 181 L CB -0.552 41.622 42.059 0.192 0.000 0.896 181 L HN 0.283 nan 8.230 nan 0.000 0.432 182 D N -0.414 120.016 120.400 0.050 0.000 2.117 182 D HA -0.212 4.432 4.640 0.006 0.000 0.197 182 D C 2.068 178.350 176.300 -0.030 0.000 0.987 182 D CA 1.090 55.100 54.000 0.017 0.000 0.829 182 D CB 0.092 40.893 40.800 0.001 0.000 0.961 182 D HN 0.278 nan 8.370 nan 0.000 0.460 183 E N 0.561 120.722 120.200 -0.065 0.000 2.106 183 E HA -0.059 4.295 4.350 0.006 0.000 0.192 183 E C 1.831 178.241 176.600 -0.317 0.000 0.984 183 E CA 1.363 57.629 56.400 -0.224 0.000 0.806 183 E CB -0.264 29.236 29.700 -0.334 0.000 0.750 183 E HN 0.135 nan 8.360 nan 0.000 0.458 184 A N 0.556 123.287 122.820 -0.148 0.000 1.902 184 A HA -0.149 4.175 4.320 0.006 0.000 0.217 184 A C 2.149 179.716 177.584 -0.027 0.000 1.181 184 A CA 1.833 53.827 52.037 -0.071 0.000 0.623 184 A CB -0.452 18.716 19.000 0.280 0.000 0.818 184 A HN 0.305 nan 8.150 nan 0.000 0.443 185 M N 0.037 119.650 119.600 0.022 0.000 2.200 185 M HA -0.047 4.437 4.480 0.006 0.000 0.265 185 M C 1.560 177.841 176.300 -0.031 0.000 1.066 185 M CA 0.994 56.316 55.300 0.037 0.000 1.127 185 M CB -1.603 31.028 32.600 0.052 0.000 1.379 185 M HN 0.374 nan 8.290 nan 0.000 0.420 186 N N 0.910 119.553 118.700 -0.095 0.000 2.166 186 N HA -0.113 4.631 4.740 0.006 0.000 0.186 186 N C 1.524 176.910 175.510 -0.206 0.000 1.019 186 N CA 1.023 53.999 53.050 -0.122 0.000 0.856 186 N CB -0.251 38.161 38.487 -0.124 0.000 0.993 186 N HN 0.415 nan 8.380 nan 0.000 0.426 187 K N 0.698 120.878 120.400 -0.367 0.000 2.281 187 K HA -0.031 4.293 4.320 0.006 0.000 0.203 187 K C 1.905 178.362 176.600 -0.238 0.000 1.046 187 K CA 0.475 56.428 56.287 -0.556 0.000 0.938 187 K CB -0.124 31.635 32.500 -1.235 0.000 0.737 187 K HN 0.184 nan 8.250 nan 0.000 0.458 188 L N 0.699 121.911 121.223 -0.018 0.000 2.127 188 L HA -0.214 4.129 4.340 0.006 0.000 0.211 188 L C 2.278 179.191 176.870 0.071 0.000 1.089 188 L CA 1.060 55.992 54.840 0.152 0.000 0.757 188 L CB -0.233 41.903 42.059 0.128 0.000 0.899 188 L HN 0.218 nan 8.230 nan 0.000 0.434 189 Q N -0.120 119.680 119.800 -0.000 0.000 2.425 189 Q HA 0.074 4.418 4.340 0.006 0.000 0.204 189 Q C 0.367 176.355 176.000 -0.020 0.000 0.933 189 Q CA 0.302 56.105 55.803 0.000 0.000 0.939 189 Q CB 0.317 29.052 28.738 -0.007 0.000 1.044 189 Q HN 0.407 nan 8.270 nan 0.000 0.513 190 R N 0.333 120.783 120.500 -0.084 0.000 2.272 190 R HA 0.261 4.605 4.340 0.006 0.000 0.334 190 R C 0.924 177.199 176.300 -0.042 0.000 1.117 190 R CA -0.020 56.005 56.100 -0.126 0.000 0.966 190 R CB 0.668 30.721 30.300 -0.412 0.000 1.049 190 R HN 0.041 nan 8.270 nan 0.000 0.477 191 A N 3.663 126.493 122.820 0.017 0.000 2.066 191 A HA -0.067 4.256 4.320 0.006 0.000 0.218 191 A C 0.648 178.259 177.584 0.045 0.000 1.157 191 A CA 0.933 52.992 52.037 0.037 0.000 0.670 191 A CB 0.166 19.192 19.000 0.042 0.000 0.804 191 A HN 0.640 nan 8.150 nan 0.000 0.453 192 N N -0.369 118.372 118.700 0.069 0.000 2.813 192 N HA 0.189 4.932 4.740 0.006 0.000 0.282 192 N C -2.376 173.198 175.510 0.108 0.000 1.748 192 N CA -1.105 52.004 53.050 0.098 0.000 0.860 192 N CB 0.958 39.520 38.487 0.125 0.000 1.204 192 N HN 0.051 nan 8.380 nan 0.000 0.490 193 P HA -0.157 nan 4.420 nan 0.000 0.219 193 P C 0.514 177.815 177.300 0.003 0.000 1.151 193 P CA 1.582 64.607 63.100 -0.126 0.000 0.850 193 P CB 0.422 32.086 31.700 -0.060 0.000 0.784 194 D N -2.315 118.136 120.400 0.086 0.000 2.398 194 D HA 0.031 4.675 4.640 0.006 0.000 0.210 194 D C 0.078 176.456 176.300 0.130 0.000 1.094 194 D CA -0.096 53.963 54.000 0.099 0.000 0.839 194 D CB -0.575 40.264 40.800 0.064 0.000 0.963 194 D HN 0.167 nan 8.370 nan 0.000 0.506 195 D N 0.563 121.074 120.400 0.185 0.000 2.571 195 D HA -0.056 4.587 4.640 0.006 0.000 0.231 195 D C -1.465 174.871 176.300 0.059 0.000 1.133 195 D CA -0.882 53.184 54.000 0.108 0.000 0.862 195 D CB 1.363 42.216 40.800 0.088 0.000 1.179 195 D HN -0.096 nan 8.370 nan 0.000 0.474 196 P HA -0.144 nan 4.420 nan 0.000 0.222 196 P C 0.607 177.861 177.300 -0.077 0.000 1.142 196 P CA 1.143 64.233 63.100 -0.017 0.000 0.788 196 P CB 0.052 31.738 31.700 -0.024 0.000 0.767 197 A N -2.126 120.573 122.820 -0.201 0.000 2.178 197 A HA -0.157 4.167 4.320 0.006 0.000 0.218 197 A C 1.122 178.461 177.584 -0.409 0.000 1.157 197 A CA 1.219 53.038 52.037 -0.363 0.000 0.689 197 A CB -1.284 17.380 19.000 -0.560 0.000 0.787 197 A HN 0.207 nan 8.150 nan 0.000 0.465 198 Y N -0.980 119.304 120.300 -0.026 0.000 2.481 198 Y HA 0.131 4.685 4.550 0.006 0.000 0.247 198 Y C 1.252 177.137 175.900 -0.025 0.000 1.151 198 Y CA -0.676 57.401 58.100 -0.038 0.000 1.238 198 Y CB 0.090 38.516 38.460 -0.056 0.000 1.179 198 Y HN 0.211 nan 8.280 nan 0.000 0.524 199 D N 0.628 121.081 120.400 0.088 0.000 2.182 199 D HA -0.193 4.451 4.640 0.006 0.000 0.201 199 D C 2.042 178.377 176.300 0.058 0.000 0.986 199 D CA 1.461 55.500 54.000 0.065 0.000 0.847 199 D CB 0.149 40.970 40.800 0.034 0.000 0.942 199 D HN 0.304 nan 8.370 nan 0.000 0.467 200 E N 0.724 120.951 120.200 0.044 0.000 2.112 200 E HA -0.068 4.286 4.350 0.006 0.000 0.190 200 E C 1.446 178.078 176.600 0.054 0.000 0.979 200 E CA 0.999 57.421 56.400 0.037 0.000 0.814 200 E CB -0.328 29.382 29.700 0.017 0.000 0.762 200 E HN 0.276 nan 8.360 nan 0.000 0.460 201 N N 0.120 118.862 118.700 0.070 0.000 2.149 201 N HA -0.145 4.599 4.740 0.006 0.000 0.188 201 N C 1.581 177.137 175.510 0.076 0.000 1.019 201 N CA 1.554 54.640 53.050 0.061 0.000 0.857 201 N CB -0.025 38.501 38.487 0.065 0.000 0.997 201 N HN 0.107 nan 8.380 nan 0.000 0.426 202 K N 0.537 120.990 120.400 0.089 0.000 2.025 202 K HA -0.066 4.258 4.320 0.006 0.000 0.207 202 K C 2.095 178.780 176.600 0.142 0.000 1.049 202 K CA 0.689 57.055 56.287 0.131 0.000 0.933 202 K CB -0.077 32.484 32.500 0.103 0.000 0.714 202 K HN 0.144 nan 8.250 nan 0.000 0.438 203 R N 1.254 121.807 120.500 0.089 0.000 2.083 203 R HA -0.219 4.125 4.340 0.006 0.000 0.237 203 R C 2.390 178.728 176.300 0.064 0.000 1.137 203 R CA 1.881 58.019 56.100 0.063 0.000 0.951 203 R CB -0.077 30.247 30.300 0.041 0.000 0.851 203 R HN 0.106 nan 8.270 nan 0.000 0.434 204 Q N -0.163 119.680 119.800 0.073 0.000 2.119 204 Q HA -0.167 4.176 4.340 0.006 0.000 0.201 204 Q C 1.737 177.798 176.000 0.102 0.000 0.972 204 Q CA 1.631 57.471 55.803 0.062 0.000 0.847 204 Q CB -0.497 28.272 28.738 0.052 0.000 0.903 204 Q HN 0.325 nan 8.270 nan 0.000 0.433 205 F N 0.621 120.551 119.950 -0.034 0.000 2.095 205 F HA -0.190 4.341 4.527 0.006 0.000 0.298 205 F C 1.985 177.768 175.800 -0.029 0.000 1.104 205 F CA 1.661 59.638 58.000 -0.040 0.000 1.232 205 F CB -0.289 38.699 39.000 -0.020 0.000 0.987 205 F HN 0.159 nan 8.300 nan 0.000 0.475 206 Q N 0.351 120.150 119.800 -0.002 0.000 2.167 206 Q HA -0.206 4.137 4.340 0.006 0.000 0.202 206 Q C 2.174 178.114 176.000 -0.100 0.000 0.970 206 Q CA 1.781 57.528 55.803 -0.094 0.000 0.855 206 Q CB -0.551 28.182 28.738 -0.009 0.000 0.911 206 Q HN 0.771 nan 8.270 nan 0.000 0.438 207 E N 0.345 120.509 120.200 -0.060 0.000 2.112 207 E HA -0.149 4.205 4.350 0.006 0.000 0.190 207 E C 1.057 177.598 176.600 -0.099 0.000 0.979 207 E CA 1.023 57.388 56.400 -0.060 0.000 0.814 207 E CB -0.038 29.644 29.700 -0.030 0.000 0.762 207 E HN 0.075 nan 8.360 nan 0.000 0.460 208 D N 1.170 121.494 120.400 -0.127 0.000 2.117 208 D HA -0.133 4.511 4.640 0.006 0.000 0.197 208 D C 2.080 178.216 176.300 -0.273 0.000 0.987 208 D CA 1.125 55.007 54.000 -0.197 0.000 0.829 208 D CB -0.129 40.553 40.800 -0.197 0.000 0.961 208 D HN 0.333 nan 8.370 nan 0.000 0.460 209 I N 0.634 121.021 120.570 -0.304 0.000 2.226 209 I HA -0.213 3.960 4.170 0.006 0.000 0.245 209 I C 2.497 178.522 176.117 -0.155 0.000 1.100 209 I CA 0.849 61.992 61.300 -0.262 0.000 1.374 209 I CB -0.094 37.733 38.000 -0.287 0.000 1.057 209 I HN -0.085 nan 8.210 nan 0.000 0.413 210 K N 0.851 121.175 120.400 -0.127 0.000 2.057 210 K HA -0.137 4.186 4.320 0.006 0.000 0.207 210 K C 2.128 178.690 176.600 -0.063 0.000 1.049 210 K CA 1.289 57.530 56.287 -0.077 0.000 0.931 210 K CB -0.234 32.231 32.500 -0.058 0.000 0.714 210 K HN 0.145 nan 8.250 nan 0.000 0.440 211 V N 1.626 121.491 119.914 -0.081 0.000 2.287 211 V HA -0.303 3.820 4.120 0.006 0.000 0.248 211 V C 2.524 178.604 176.094 -0.022 0.000 1.053 211 V CA 1.882 64.154 62.300 -0.047 0.000 1.027 211 V CB -0.340 31.436 31.823 -0.078 0.000 0.646 211 V HN 0.355 nan 8.190 nan 0.000 0.447 212 M N -0.223 119.288 119.600 -0.149 0.000 2.067 212 M HA -0.161 4.322 4.480 0.006 0.000 0.260 212 M C 2.178 178.528 176.300 0.084 0.000 1.069 212 M CA 1.835 57.065 55.300 -0.116 0.000 1.117 212 M CB -0.701 31.687 32.600 -0.353 0.000 1.334 212 M HN 0.372 nan 8.290 nan 0.000 0.407 213 N N 0.747 119.439 118.700 -0.013 0.000 2.120 213 N HA -0.152 4.592 4.740 0.006 0.000 0.188 213 N C 1.241 176.736 175.510 -0.026 0.000 1.024 213 N CA 1.347 54.372 53.050 -0.040 0.000 0.852 213 N CB -0.628 37.817 38.487 -0.070 0.000 1.003 213 N HN 0.306 nan 8.380 nan 0.000 0.424 214 D N 0.723 121.121 120.400 -0.003 0.000 2.084 214 D HA -0.119 4.524 4.640 0.006 0.000 0.194 214 D C 2.088 178.400 176.300 0.019 0.000 0.990 214 D CA 0.484 54.487 54.000 0.005 0.000 0.826 214 D CB -0.445 40.363 40.800 0.015 0.000 0.971 214 D HN 0.114 nan 8.370 nan 0.000 0.453 215 L N 0.637 121.901 121.223 0.067 0.000 1.989 215 L HA -0.165 4.179 4.340 0.006 0.000 0.211 215 L C 2.254 179.101 176.870 -0.038 0.000 1.071 215 L CA 1.489 56.356 54.840 0.045 0.000 0.749 215 L CB -0.478 41.663 42.059 0.136 0.000 0.890 215 L HN -0.102 nan 8.230 nan 0.000 0.431 216 V N -0.381 119.498 119.914 -0.059 0.000 2.379 216 V HA -0.217 3.906 4.120 0.006 0.000 0.245 216 V C 2.245 178.258 176.094 -0.133 0.000 1.044 216 V CA 1.712 63.896 62.300 -0.193 0.000 1.036 216 V CB -0.839 30.819 31.823 -0.275 0.000 0.664 216 V HN 0.415 nan 8.190 nan 0.000 0.453 217 D N 0.160 120.500 120.400 -0.100 0.000 2.149 217 D HA -0.198 4.446 4.640 0.006 0.000 0.198 217 D C 2.127 178.396 176.300 -0.050 0.000 0.990 217 D CA 1.539 55.489 54.000 -0.085 0.000 0.839 217 D CB -0.146 40.607 40.800 -0.078 0.000 0.948 217 D HN 0.415 nan 8.370 nan 0.000 0.460 218 K N 0.597 120.977 120.400 -0.032 0.000 2.025 218 K HA -0.037 4.287 4.320 0.006 0.000 0.207 218 K C 2.101 178.701 176.600 -0.000 0.000 1.049 218 K CA 0.813 57.094 56.287 -0.011 0.000 0.933 218 K CB -0.309 32.192 32.500 0.003 0.000 0.714 218 K HN 0.065 nan 8.250 nan 0.000 0.438 219 I N 0.653 121.225 120.570 0.004 0.000 2.208 219 I HA -0.281 3.892 4.170 0.006 0.000 0.245 219 I C 2.180 178.314 176.117 0.029 0.000 1.097 219 I CA 1.279 62.604 61.300 0.041 0.000 1.363 219 I CB -0.269 37.799 38.000 0.114 0.000 1.051 219 I HN 0.177 nan 8.210 nan 0.000 0.413 220 I N 0.817 121.384 120.570 -0.004 0.000 2.127 220 I HA -0.327 3.847 4.170 0.006 0.000 0.241 220 I C 2.806 178.920 176.117 -0.006 0.000 1.075 220 I CA 1.579 62.871 61.300 -0.012 0.000 1.334 220 I CB -0.526 37.445 38.000 -0.048 0.000 1.040 220 I HN 0.198 nan 8.210 nan 0.000 0.405 221 A N 0.224 123.037 122.820 -0.012 0.000 1.933 221 A HA -0.243 4.081 4.320 0.006 0.000 0.218 221 A C 1.936 179.521 177.584 0.002 0.000 1.175 221 A CA 2.160 54.192 52.037 -0.007 0.000 0.628 221 A CB -0.567 18.426 19.000 -0.011 0.000 0.814 221 A HN 0.364 nan 8.150 nan 0.000 0.444 222 D N -1.126 119.279 120.400 0.008 0.000 2.183 222 D HA -0.071 4.573 4.640 0.006 0.000 0.203 222 D C 2.109 178.418 176.300 0.014 0.000 0.969 222 D CA 1.065 55.072 54.000 0.013 0.000 0.842 222 D CB -0.200 40.612 40.800 0.019 0.000 0.957 222 D HN 0.340 nan 8.370 nan 0.000 0.484 223 R N 1.314 121.825 120.500 0.018 0.000 2.075 223 R HA -0.002 4.342 4.340 0.006 0.000 0.232 223 R C 1.885 178.193 176.300 0.014 0.000 1.126 223 R CA 1.285 57.397 56.100 0.019 0.000 0.963 223 R CB -0.003 30.314 30.300 0.028 0.000 0.858 223 R HN 0.032 nan 8.270 nan 0.000 0.435 224 K N -0.452 119.954 120.400 0.010 0.000 2.025 224 K HA -0.040 4.283 4.320 0.006 0.000 0.207 224 K C 2.081 178.685 176.600 0.007 0.000 1.049 224 K CA 1.387 57.678 56.287 0.008 0.000 0.933 224 K CB -0.237 32.265 32.500 0.004 0.000 0.714 224 K HN 0.232 nan 8.250 nan 0.000 0.438 225 A N 1.548 124.372 122.820 0.006 0.000 1.883 225 A HA -0.211 4.113 4.320 0.006 0.000 0.217 225 A C 2.241 179.828 177.584 0.005 0.000 1.186 225 A CA 2.376 54.416 52.037 0.005 0.000 0.624 225 A CB -0.776 18.227 19.000 0.004 0.000 0.822 225 A HN 0.416 nan 8.150 nan 0.000 0.444 226 S N -1.682 114.022 115.700 0.006 0.000 2.428 226 S HA 0.280 4.753 4.470 0.006 0.000 0.230 226 S C 1.661 176.264 174.600 0.006 0.000 1.014 226 S CA 1.417 59.621 58.200 0.006 0.000 0.957 226 S CB -0.570 62.634 63.200 0.006 0.000 0.784 226 S HN 2.063 nan 8.310 nan 0.000 0.499 227 G N 1.050 109.855 108.800 0.008 0.000 2.162 227 G HA2 -0.316 3.648 3.960 0.006 0.000 0.260 227 G HA3 -0.316 3.648 3.960 0.006 0.000 0.260 227 G C -0.135 174.770 174.900 0.009 0.000 0.976 227 G CA 0.439 45.543 45.100 0.008 0.000 0.655 227 G HN 0.803 nan 8.290 nan 0.000 0.533 228 E N 0.301 120.507 120.200 0.009 0.000 2.415 228 E HA 0.289 4.643 4.350 0.006 0.000 0.262 228 E C -0.029 176.578 176.600 0.012 0.000 1.038 228 E CA 0.204 56.608 56.400 0.008 0.000 0.921 228 E CB 0.249 29.953 29.700 0.006 0.000 0.950 228 E HN 0.314 nan 8.360 nan 0.000 0.438 229 Q N 1.600 121.406 119.800 0.011 0.000 2.377 229 Q HA 0.445 4.789 4.340 0.006 0.000 0.271 229 Q C -0.977 175.031 176.000 0.014 0.000 1.077 229 Q CA -0.622 55.192 55.803 0.018 0.000 0.820 229 Q CB 2.136 30.885 28.738 0.019 0.000 1.347 229 Q HN 0.486 nan 8.270 nan 0.000 0.444 230 S N 0.018 115.729 115.700 0.019 0.000 2.705 230 S HA 0.334 4.808 4.470 0.006 0.000 0.280 230 S C -0.960 173.652 174.600 0.021 0.000 1.174 230 S CA -0.496 57.711 58.200 0.011 0.000 0.823 230 S CB 0.954 64.154 63.200 -0.001 0.000 1.162 230 S HN 0.461 nan 8.310 nan 0.000 0.487 231 D N 1.880 122.291 120.400 0.020 0.000 2.352 231 D HA 0.180 4.824 4.640 0.006 0.000 0.236 231 D C -0.168 176.146 176.300 0.022 0.000 1.148 231 D CA 0.140 54.164 54.000 0.040 0.000 0.844 231 D CB -0.273 40.554 40.800 0.045 0.000 0.933 231 D HN 0.569 nan 8.370 nan 0.000 0.507 232 D N -1.105 119.261 120.400 -0.058 0.000 2.385 232 D HA 0.112 4.756 4.640 0.006 0.000 0.254 232 D C 1.408 177.482 176.300 -0.377 0.000 1.053 232 D CA -0.781 53.159 54.000 -0.100 0.000 0.992 232 D CB 1.056 41.840 40.800 -0.026 0.000 1.145 232 D HN -0.121 nan 8.370 nan 0.000 0.523 233 L N -0.406 120.652 121.223 -0.275 0.000 2.131 233 L HA -0.131 4.213 4.340 0.006 0.000 0.210 233 L C 2.265 179.092 176.870 -0.071 0.000 1.092 233 L CA 0.669 55.340 54.840 -0.282 0.000 0.759 233 L CB -0.440 41.541 42.059 -0.130 0.000 0.903 233 L HN 0.383 nan 8.230 nan 0.000 0.435 234 L N -0.692 120.540 121.223 0.015 0.000 2.042 234 L HA -0.212 4.131 4.340 0.006 0.000 0.210 234 L C 2.409 179.303 176.870 0.040 0.000 1.076 234 L CA 2.152 57.027 54.840 0.058 0.000 0.749 234 L CB -0.884 41.231 42.059 0.093 0.000 0.893 234 L HN 0.161 nan 8.230 nan 0.000 0.432 235 T N -1.167 113.392 114.554 0.009 0.000 2.746 235 T HA -0.206 4.147 4.350 0.006 0.000 0.267 235 T C 1.630 176.415 174.700 0.141 0.000 1.039 235 T CA 1.808 63.943 62.100 0.057 0.000 1.142 235 T CB -0.586 68.317 68.868 0.059 0.000 0.866 235 T HN 0.611 nan 8.240 nan 0.000 0.444 236 H N 0.640 119.732 119.070 0.036 0.000 2.289 236 H HA -0.034 4.526 4.556 0.006 0.000 0.296 236 H C 2.402 177.747 175.328 0.029 0.000 1.091 236 H CA 1.301 57.361 56.048 0.020 0.000 1.274 236 H CB -0.191 29.577 29.762 0.010 0.000 1.364 236 H HN 0.273 nan 8.280 nan 0.000 0.490 237 M N 0.344 120.048 119.600 0.174 0.000 2.229 237 M HA -0.111 4.372 4.480 0.006 0.000 0.264 237 M C 2.123 178.467 176.300 0.074 0.000 1.063 237 M CA 1.014 56.382 55.300 0.114 0.000 1.114 237 M CB 0.035 32.700 32.600 0.108 0.000 1.387 237 M HN 0.234 nan 8.290 nan 0.000 0.420 238 L N 0.001 121.264 121.223 0.068 0.000 2.217 238 L HA -0.168 4.175 4.340 0.006 0.000 0.211 238 L C 1.589 178.484 176.870 0.041 0.000 1.107 238 L CA 0.736 55.603 54.840 0.045 0.000 0.783 238 L CB -0.440 41.642 42.059 0.038 0.000 0.919 238 L HN 0.354 nan 8.230 nan 0.000 0.442 239 N N -0.478 118.254 118.700 0.052 0.000 2.282 239 N HA 0.060 4.804 4.740 0.006 0.000 0.185 239 N C 0.765 176.291 175.510 0.026 0.000 1.099 239 N CA 0.307 53.379 53.050 0.036 0.000 0.878 239 N CB 0.325 38.835 38.487 0.039 0.000 0.993 239 N HN 0.112 nan 8.380 nan 0.000 0.481 240 G N 1.084 109.904 108.800 0.034 0.000 2.370 240 G HA2 0.297 4.261 3.960 0.006 0.000 0.272 240 G HA3 0.297 4.261 3.960 0.006 0.000 0.272 240 G C -0.113 174.795 174.900 0.013 0.000 1.208 240 G CA -0.261 44.850 45.100 0.018 0.000 0.856 240 G HN -0.135 nan 8.290 nan 0.000 0.500 241 K N 2.143 122.545 120.400 0.003 0.000 2.182 241 K HA 0.223 4.547 4.320 0.006 0.000 0.262 241 K C -0.509 176.091 176.600 0.001 0.000 0.957 241 K CA -0.945 55.345 56.287 0.004 0.000 0.842 241 K CB 2.274 34.776 32.500 0.002 0.000 1.099 241 K HN 0.614 nan 8.250 nan 0.000 0.438 242 D N 3.462 123.865 120.400 0.005 0.000 2.450 242 D HA 0.021 4.665 4.640 0.006 0.000 0.247 242 D C -1.515 174.787 176.300 0.004 0.000 1.162 242 D CA -1.504 52.498 54.000 0.003 0.000 0.879 242 D CB 0.978 41.784 40.800 0.011 0.000 1.163 242 D HN 0.117 nan 8.370 nan 0.000 0.472 243 P HA -0.123 nan 4.420 nan 0.000 0.220 243 P C 0.874 178.182 177.300 0.014 0.000 1.148 243 P CA 0.892 63.994 63.100 0.004 0.000 0.803 243 P CB 0.361 32.061 31.700 -0.000 0.000 0.782 244 E N 0.032 120.245 120.200 0.021 0.000 2.011 244 E HA -0.107 4.247 4.350 0.006 0.000 0.191 244 E C 1.839 178.456 176.600 0.027 0.000 0.980 244 E CA 2.164 58.582 56.400 0.031 0.000 0.814 244 E CB -1.252 28.474 29.700 0.044 0.000 0.775 244 E HN 0.172 nan 8.360 nan 0.000 0.454 245 T N -3.120 111.450 114.554 0.027 0.000 3.081 245 T HA 0.235 4.588 4.350 0.006 0.000 0.255 245 T C 1.555 176.267 174.700 0.020 0.000 1.113 245 T CA 0.682 62.797 62.100 0.026 0.000 1.082 245 T CB -0.182 68.704 68.868 0.030 0.000 0.939 245 T HN 0.469 nan 8.240 nan 0.000 0.506 246 G N 1.449 110.258 108.800 0.016 0.000 2.175 246 G HA2 -0.265 3.699 3.960 0.006 0.000 0.265 246 G HA3 -0.265 3.699 3.960 0.006 0.000 0.265 246 G C -0.268 174.640 174.900 0.013 0.000 0.979 246 G CA 0.441 45.549 45.100 0.012 0.000 0.663 246 G HN 0.717 nan 8.290 nan 0.000 0.533 247 E N 0.911 121.121 120.200 0.016 0.000 2.248 247 E HA 0.559 4.913 4.350 0.006 0.000 0.272 247 E C -2.470 174.140 176.600 0.017 0.000 1.008 247 E CA -2.210 54.200 56.400 0.017 0.000 0.856 247 E CB 1.568 31.280 29.700 0.020 0.000 1.120 247 E HN 0.221 nan 8.360 nan 0.000 0.397 248 P HA 0.108 nan 4.420 nan 0.000 0.278 248 P C -0.486 176.828 177.300 0.023 0.000 1.258 248 P CA -0.548 62.565 63.100 0.020 0.000 0.811 248 P CB 0.556 32.268 31.700 0.020 0.000 1.063 249 L N 1.152 122.392 121.223 0.027 0.000 2.525 249 L HA 0.040 4.384 4.340 0.006 0.000 0.278 249 L C 1.046 177.930 176.870 0.022 0.000 1.218 249 L CA 0.105 54.963 54.840 0.029 0.000 0.878 249 L CB -0.531 41.549 42.059 0.035 0.000 1.127 249 L HN 0.504 nan 8.230 nan 0.000 0.492 250 D N 0.330 120.744 120.400 0.023 0.000 2.398 250 D HA 0.034 4.677 4.640 0.006 0.000 0.247 250 D C 0.346 176.644 176.300 -0.003 0.000 1.227 250 D CA -0.563 53.444 54.000 0.012 0.000 0.980 250 D CB 0.731 41.541 40.800 0.017 0.000 1.106 250 D HN 0.370 nan 8.370 nan 0.000 0.493 251 D N -0.805 119.584 120.400 -0.018 0.000 2.144 251 D HA -0.158 4.486 4.640 0.006 0.000 0.200 251 D C 1.549 177.798 176.300 -0.084 0.000 0.978 251 D CA 1.013 54.987 54.000 -0.043 0.000 0.833 251 D CB -0.167 40.608 40.800 -0.041 0.000 0.961 251 D HN 0.743 nan 8.370 nan 0.000 0.470 252 E N 0.546 120.698 120.200 -0.082 0.000 2.047 252 E HA -0.177 4.177 4.350 0.006 0.000 0.191 252 E C 1.934 178.438 176.600 -0.160 0.000 0.987 252 E CA 0.726 57.029 56.400 -0.161 0.000 0.799 252 E CB 0.003 29.653 29.700 -0.083 0.000 0.752 252 E HN 0.113 nan 8.360 nan 0.000 0.449 253 N N 0.671 119.378 118.700 0.012 0.000 2.166 253 N HA -0.161 4.583 4.740 0.006 0.000 0.186 253 N C 2.096 177.617 175.510 0.019 0.000 1.019 253 N CA 1.184 54.297 53.050 0.105 0.000 0.856 253 N CB -0.110 38.437 38.487 0.100 0.000 0.993 253 N HN 0.251 nan 8.380 nan 0.000 0.426 254 I N 1.288 121.839 120.570 -0.032 0.000 2.194 254 I HA -0.290 3.884 4.170 0.006 0.000 0.246 254 I C 2.817 178.852 176.117 -0.138 0.000 1.093 254 I CA 0.975 62.239 61.300 -0.061 0.000 1.355 254 I CB -0.395 37.580 38.000 -0.042 0.000 1.046 254 I HN 0.218 nan 8.210 nan 0.000 0.413 255 R N 0.742 121.127 120.500 -0.192 0.000 2.083 255 R HA -0.228 4.116 4.340 0.006 0.000 0.237 255 R C 2.397 178.561 176.300 -0.227 0.000 1.137 255 R CA 1.975 57.914 56.100 -0.268 0.000 0.951 255 R CB -0.525 29.565 30.300 -0.349 0.000 0.851 255 R HN 0.260 nan 8.270 nan 0.000 0.434 256 Y N 1.407 121.640 120.300 -0.112 0.000 2.224 256 Y HA -0.150 4.403 4.550 0.005 0.000 0.289 256 Y C 2.718 178.497 175.900 -0.201 0.000 1.146 256 Y CA 1.092 59.129 58.100 -0.106 0.000 1.182 256 Y CB -0.403 38.021 38.460 -0.061 0.000 0.983 256 Y HN 0.135 nan 8.280 nan 0.000 0.524 257 Q N -0.045 119.677 119.800 -0.130 0.000 2.084 257 Q HA -0.143 4.201 4.340 0.006 0.000 0.202 257 Q C 2.488 177.884 176.000 -1.007 0.000 0.978 257 Q CA 1.371 56.892 55.803 -0.470 0.000 0.844 257 Q CB -0.614 27.906 28.738 -0.362 0.000 0.898 257 Q HN 0.540 nan 8.270 nan 0.000 0.426 258 I N 0.522 120.709 120.570 -0.638 0.000 2.142 258 I HA -0.280 3.893 4.170 0.006 0.000 0.240 258 I C 2.341 178.278 176.117 -0.300 0.000 1.078 258 I CA 1.009 61.995 61.300 -0.523 0.000 1.343 258 I CB -0.340 37.377 38.000 -0.471 0.000 1.046 258 I HN 0.114 nan 8.210 nan 0.000 0.405 259 I N 0.355 120.836 120.570 -0.147 0.000 2.151 259 I HA -0.334 3.840 4.170 0.006 0.000 0.243 259 I C 2.563 178.727 176.117 0.078 0.000 1.080 259 I CA 1.737 63.087 61.300 0.082 0.000 1.339 259 I CB -0.699 37.411 38.000 0.184 0.000 1.039 259 I HN 0.285 nan 8.210 nan 0.000 0.409 260 T N 1.135 115.661 114.554 -0.046 0.000 2.684 260 T HA -0.168 4.186 4.350 0.006 0.000 0.267 260 T C 1.638 176.349 174.700 0.018 0.000 1.036 260 T CA 1.519 63.600 62.100 -0.032 0.000 1.148 260 T CB -0.360 68.465 68.868 -0.071 0.000 0.863 260 T HN 0.104 nan 8.240 nan 0.000 0.436 261 F N 1.296 121.261 119.950 0.025 0.000 2.120 261 F HA -0.035 4.495 4.527 0.004 0.000 0.300 261 F C 2.173 177.988 175.800 0.026 0.000 1.095 261 F CA 0.328 58.319 58.000 -0.015 0.000 1.249 261 F CB -1.432 37.572 39.000 0.008 0.000 0.995 261 F HN 0.135 nan 8.300 nan 0.000 0.480 262 L N 0.113 121.501 121.223 0.274 0.000 2.027 262 L HA -0.185 4.159 4.340 0.006 0.000 0.206 262 L C 2.556 179.620 176.870 0.324 0.000 1.074 262 L CA 1.337 56.343 54.840 0.277 0.000 0.745 262 L CB -0.744 41.490 42.059 0.293 0.000 0.898 262 L HN 0.167 nan 8.230 nan 0.000 0.433 263 I N -2.624 118.103 120.570 0.263 0.000 2.439 263 I HA -0.092 4.082 4.170 0.006 0.000 0.251 263 I C 2.420 178.586 176.117 0.082 0.000 1.139 263 I CA 1.414 62.885 61.300 0.284 0.000 1.438 263 I CB -0.711 37.479 38.000 0.315 0.000 1.085 263 I HN 0.090 nan 8.210 nan 0.000 0.427 264 A N 1.412 124.157 122.820 -0.124 0.000 2.016 264 A HA 0.239 4.563 4.320 0.006 0.000 0.217 264 A C 2.277 179.766 177.584 -0.159 0.000 1.162 264 A CA 1.195 52.989 52.037 -0.405 0.000 0.662 264 A CB -0.833 17.743 19.000 -0.706 0.000 0.812 264 A HN 0.543 nan 8.150 nan 0.000 0.450 265 G N -1.420 107.377 108.800 -0.006 0.000 2.743 265 G HA2 0.044 4.008 3.960 0.006 0.000 0.206 265 G HA3 0.044 4.008 3.960 0.006 0.000 0.206 265 G C 1.441 176.411 174.900 0.117 0.000 1.115 265 G CA 0.791 45.922 45.100 0.052 0.000 0.782 265 G HN 0.742 nan 8.290 nan 0.000 0.524 266 H N 0.281 119.403 119.070 0.088 0.000 2.372 266 H HA 0.152 4.711 4.556 0.006 0.000 0.301 266 H C 1.879 177.267 175.328 0.099 0.000 1.065 266 H CA 1.455 57.569 56.048 0.109 0.000 1.364 266 H CB -0.127 29.698 29.762 0.104 0.000 1.406 266 H HN 0.421 nan 8.280 nan 0.000 0.521 267 E N 0.838 120.575 120.200 -0.772 0.000 2.086 267 E HA -0.087 4.267 4.350 0.006 0.000 0.190 267 E C 2.368 178.883 176.600 -0.142 0.000 0.975 267 E CA 1.459 57.534 56.400 -0.540 0.000 0.813 267 E CB 0.220 29.552 29.700 -0.614 0.000 0.768 267 E HN 0.664 nan 8.360 nan 0.000 0.457 268 T N -1.325 113.183 114.554 -0.076 0.000 2.684 268 T HA -0.177 4.176 4.350 0.006 0.000 0.267 268 T C 2.001 176.759 174.700 0.096 0.000 1.036 268 T CA 1.907 64.027 62.100 0.034 0.000 1.148 268 T CB -0.911 67.984 68.868 0.045 0.000 0.863 268 T HN 0.020 nan 8.240 nan 0.000 0.436 269 T N 2.272 116.893 114.554 0.111 0.000 2.857 269 T HA -0.066 4.287 4.350 0.006 0.000 0.266 269 T C 2.546 177.338 174.700 0.153 0.000 1.048 269 T CA 1.545 63.747 62.100 0.170 0.000 1.139 269 T CB -0.552 68.444 68.868 0.213 0.000 0.874 269 T HN 0.729 nan 8.240 nan 0.000 0.455 270 S N 1.453 117.223 115.700 0.115 0.000 2.387 270 S HA 0.027 4.501 4.470 0.006 0.000 0.226 270 S C 2.454 177.108 174.600 0.090 0.000 1.026 270 S CA 1.181 59.447 58.200 0.108 0.000 0.972 270 S CB -1.113 62.145 63.200 0.097 0.000 0.814 270 S HN 0.478 nan 8.310 nan 0.000 0.477 271 G N 2.122 110.967 108.800 0.076 0.000 2.469 271 G HA2 -0.182 3.781 3.960 0.006 0.000 0.219 271 G HA3 -0.182 3.781 3.960 0.006 0.000 0.219 271 G C 1.399 176.446 174.900 0.246 0.000 1.150 271 G CA 1.197 46.351 45.100 0.090 0.000 0.763 271 G HN 0.523 nan 8.290 nan 0.000 0.561 272 L N 0.359 121.744 121.223 0.270 0.000 2.027 272 L HA 0.125 4.469 4.340 0.006 0.000 0.206 272 L C 2.672 179.714 176.870 0.287 0.000 1.074 272 L CA 1.414 56.446 54.840 0.320 0.000 0.745 272 L CB -0.613 41.590 42.059 0.240 0.000 0.898 272 L HN 0.214 nan 8.230 nan 0.000 0.433 273 L N -0.939 120.411 121.223 0.211 0.000 2.079 273 L HA -0.209 4.135 4.340 0.006 0.000 0.210 273 L C 2.488 179.470 176.870 0.186 0.000 1.081 273 L CA 1.442 56.394 54.840 0.187 0.000 0.752 273 L CB -0.603 41.551 42.059 0.158 0.000 0.896 273 L HN 0.274 nan 8.230 nan 0.000 0.433 274 S N -0.646 115.136 115.700 0.138 0.000 2.345 274 S HA -0.109 4.365 4.470 0.006 0.000 0.220 274 S C 1.770 176.383 174.600 0.022 0.000 1.031 274 S CA 1.148 59.398 58.200 0.084 0.000 0.996 274 S CB -0.346 62.807 63.200 -0.077 0.000 0.882 274 S HN 0.206 nan 8.310 nan 0.000 0.445 275 F N 2.085 122.073 119.950 0.064 0.000 2.126 275 F HA -0.098 4.433 4.527 0.006 0.000 0.299 275 F C 2.556 178.459 175.800 0.172 0.000 1.096 275 F CA 0.731 58.753 58.000 0.036 0.000 1.255 275 F CB -0.961 38.168 39.000 0.215 0.000 0.997 275 F HN 0.178 nan 8.300 nan 0.000 0.479 276 A N -0.273 122.800 122.820 0.422 0.000 1.902 276 A HA -0.162 4.161 4.320 0.006 0.000 0.217 276 A C 2.124 179.822 177.584 0.190 0.000 1.181 276 A CA 1.579 53.825 52.037 0.348 0.000 0.623 276 A CB -1.095 18.079 19.000 0.290 0.000 0.818 276 A HN 0.335 nan 8.150 nan 0.000 0.443 277 L N -1.449 119.874 121.223 0.167 0.000 2.093 277 L HA -0.125 4.218 4.340 0.006 0.000 0.208 277 L C 2.281 179.215 176.870 0.108 0.000 1.085 277 L CA 2.358 57.264 54.840 0.111 0.000 0.755 277 L CB -1.005 41.136 42.059 0.136 0.000 0.904 277 L HN 0.548 nan 8.230 nan 0.000 0.435 278 Y N -0.574 119.610 120.300 -0.193 0.000 2.097 278 Y HA -0.314 4.240 4.550 0.006 0.000 0.282 278 Y C 2.134 177.773 175.900 -0.434 0.000 1.152 278 Y CA 2.118 59.823 58.100 -0.660 0.000 1.136 278 Y CB -0.646 37.154 38.460 -1.100 0.000 0.975 278 Y HN 0.190 nan 8.280 nan 0.000 0.498 279 F N 0.000 119.735 119.950 -0.359 0.000 2.234 279 F HA -0.169 4.362 4.527 0.006 0.000 0.299 279 F C 2.191 177.633 175.800 -0.597 0.000 1.087 279 F CA 1.217 58.756 58.000 -0.769 0.000 1.340 279 F CB -0.758 37.281 39.000 -1.603 0.000 1.031 279 F HN 0.090 nan 8.300 nan 0.000 0.500 280 L N -0.275 120.852 121.223 -0.160 0.000 2.056 280 L HA -0.158 4.186 4.340 0.006 0.000 0.207 280 L C 2.460 179.331 176.870 0.002 0.000 1.078 280 L CA 1.221 56.061 54.840 -0.001 0.000 0.749 280 L CB -0.776 41.327 42.059 0.073 0.000 0.901 280 L HN 0.145 nan 8.230 nan 0.000 0.433 281 V N -3.930 115.955 119.914 -0.048 0.000 3.041 281 V HA -0.046 4.077 4.120 0.006 0.000 0.260 281 V C 2.088 178.140 176.094 -0.071 0.000 1.105 281 V CA 0.986 63.289 62.300 0.004 0.000 1.125 281 V CB -0.507 31.370 31.823 0.091 0.000 0.730 281 V HN 0.263 nan 8.190 nan 0.000 0.479 282 K N 1.310 121.570 120.400 -0.232 0.000 2.426 282 K HA 0.211 4.535 4.320 0.006 0.000 0.193 282 K C 0.275 176.848 176.600 -0.045 0.000 1.028 282 K CA 0.283 56.443 56.287 -0.212 0.000 1.047 282 K CB -0.181 32.040 32.500 -0.464 0.000 0.821 282 K HN 0.599 nan 8.250 nan 0.000 0.513 283 N N 0.969 119.678 118.700 0.015 0.000 2.750 283 N HA 0.141 4.885 4.740 0.006 0.000 0.253 283 N C -2.458 173.164 175.510 0.186 0.000 1.408 283 N CA -1.058 52.066 53.050 0.123 0.000 0.780 283 N CB 1.807 40.410 38.487 0.193 0.000 1.191 283 N HN -0.193 nan 8.380 nan 0.000 0.511 284 P HA -0.161 nan 4.420 nan 0.000 0.216 284 P C 1.265 178.694 177.300 0.214 0.000 1.150 284 P CA 1.289 64.498 63.100 0.183 0.000 0.843 284 P CB 0.175 31.963 31.700 0.147 0.000 0.787 285 H N -1.066 118.066 119.070 0.103 0.000 2.319 285 H HA -0.106 4.454 4.556 0.006 0.000 0.297 285 H C 1.805 177.212 175.328 0.131 0.000 1.097 285 H CA 1.319 57.426 56.048 0.099 0.000 1.285 285 H CB -0.633 29.187 29.762 0.096 0.000 1.368 285 H HN -0.006 nan 8.280 nan 0.000 0.495 286 V N 1.216 121.337 119.914 0.346 0.000 2.379 286 V HA -0.209 3.915 4.120 0.006 0.000 0.245 286 V C 2.694 178.997 176.094 0.349 0.000 1.044 286 V CA 1.172 63.705 62.300 0.388 0.000 1.036 286 V CB -0.588 31.511 31.823 0.460 0.000 0.664 286 V HN 0.276 nan 8.190 nan 0.000 0.453 287 L N -0.007 121.377 121.223 0.268 0.000 2.042 287 L HA -0.288 4.055 4.340 0.006 0.000 0.210 287 L C 2.685 179.673 176.870 0.197 0.000 1.076 287 L CA 2.290 57.268 54.840 0.231 0.000 0.749 287 L CB -0.240 41.937 42.059 0.196 0.000 0.893 287 L HN 0.460 nan 8.230 nan 0.000 0.432 288 Q N -0.286 119.604 119.800 0.150 0.000 2.119 288 Q HA -0.253 4.091 4.340 0.006 0.000 0.201 288 Q C 2.175 178.209 176.000 0.056 0.000 0.972 288 Q CA 1.607 57.464 55.803 0.089 0.000 0.847 288 Q CB -0.003 28.758 28.738 0.039 0.000 0.903 288 Q HN 0.409 nan 8.270 nan 0.000 0.433 289 K N -0.203 120.218 120.400 0.036 0.000 2.057 289 K HA -0.079 4.245 4.320 0.006 0.000 0.206 289 K C 2.094 178.660 176.600 -0.057 0.000 1.050 289 K CA 1.053 57.263 56.287 -0.128 0.000 0.935 289 K CB -0.159 32.102 32.500 -0.397 0.000 0.715 289 K HN 0.314 nan 8.250 nan 0.000 0.439 290 A N 1.222 124.164 122.820 0.203 0.000 1.902 290 A HA -0.122 4.201 4.320 0.006 0.000 0.217 290 A C 2.291 179.990 177.584 0.191 0.000 1.181 290 A CA 1.879 54.114 52.037 0.330 0.000 0.623 290 A CB -0.612 18.625 19.000 0.394 0.000 0.818 290 A HN 0.361 nan 8.150 nan 0.000 0.443 291 A N -0.269 122.647 122.820 0.160 0.000 1.930 291 A HA -0.132 4.191 4.320 0.006 0.000 0.217 291 A C 1.899 179.528 177.584 0.074 0.000 1.175 291 A CA 1.581 53.697 52.037 0.131 0.000 0.627 291 A CB -0.456 18.627 19.000 0.137 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 E N -0.590 119.637 120.200 0.046 0.000 2.072 292 E HA -0.204 4.150 4.350 0.006 0.000 0.191 292 E C 2.054 178.663 176.600 0.015 0.000 0.985 292 E CA 1.181 57.589 56.400 0.013 0.000 0.801 292 E CB -0.131 29.559 29.700 -0.016 0.000 0.750 292 E HN 0.810 nan 8.360 nan 0.000 0.452 293 E N 0.720 120.937 120.200 0.029 0.000 2.051 293 E HA -0.218 4.135 4.350 0.006 0.000 0.192 293 E C 2.063 178.694 176.600 0.051 0.000 0.991 293 E CA 1.022 57.449 56.400 0.045 0.000 0.799 293 E CB -0.069 29.685 29.700 0.090 0.000 0.748 293 E HN 0.215 nan 8.360 nan 0.000 0.449 294 A N 1.249 124.110 122.820 0.069 0.000 1.908 294 A HA -0.137 4.187 4.320 0.006 0.000 0.218 294 A C 2.408 180.003 177.584 0.017 0.000 1.181 294 A CA 1.987 54.058 52.037 0.057 0.000 0.627 294 A CB -0.839 18.211 19.000 0.083 0.000 0.818 294 A HN 0.429 nan 8.150 nan 0.000 0.445 295 A N -0.642 122.181 122.820 0.005 0.000 1.930 295 A HA -0.130 4.194 4.320 0.006 0.000 0.217 295 A C 2.224 179.798 177.584 -0.016 0.000 1.175 295 A CA 1.715 53.737 52.037 -0.024 0.000 0.627 295 A CB -0.427 18.557 19.000 -0.026 0.000 0.815 295 A HN 0.548 nan 8.150 nan 0.000 0.443 296 R N -0.865 119.634 120.500 -0.002 0.000 2.092 296 R HA -0.035 4.309 4.340 0.006 0.000 0.231 296 R C 1.677 177.980 176.300 0.004 0.000 1.119 296 R CA 1.680 57.780 56.100 -0.000 0.000 0.970 296 R CB -0.118 30.185 30.300 0.004 0.000 0.864 296 R HN 0.324 nan 8.270 nan 0.000 0.440 297 V N 0.405 120.325 119.914 0.010 0.000 2.672 297 V HA 0.042 4.166 4.120 0.006 0.000 0.242 297 V C 0.955 177.056 176.094 0.012 0.000 1.059 297 V CA 0.578 62.886 62.300 0.014 0.000 1.081 297 V CB 0.126 31.962 31.823 0.022 0.000 0.752 297 V HN 0.181 nan 8.190 nan 0.000 0.472 298 L N 2.339 123.568 121.223 0.010 0.000 2.399 298 L HA 0.144 4.488 4.340 0.006 0.000 0.257 298 L C 1.138 178.007 176.870 -0.002 0.000 1.236 298 L CA -0.070 54.777 54.840 0.012 0.000 1.144 298 L CB 0.346 42.414 42.059 0.015 0.000 1.379 298 L HN 0.280 nan 8.230 nan 0.000 0.414 299 V N -3.736 116.181 119.914 0.004 0.000 3.608 299 V HA 0.185 4.309 4.120 0.006 0.000 0.269 299 V C 0.515 176.611 176.094 0.004 0.000 1.245 299 V CA 0.242 62.541 62.300 -0.003 0.000 1.138 299 V CB -0.245 31.578 31.823 -0.001 0.000 0.841 299 V HN 0.405 nan 8.190 nan 0.000 0.451 300 D N 1.067 121.478 120.400 0.019 0.000 2.228 300 D HA 0.406 5.050 4.640 0.006 0.000 0.247 300 D C -1.940 174.384 176.300 0.041 0.000 0.995 300 D CA -1.967 52.049 54.000 0.027 0.000 0.903 300 D CB 1.859 42.679 40.800 0.033 0.000 1.205 300 D HN -0.018 nan 8.370 nan 0.000 0.459 301 P HA -0.084 nan 4.420 nan 0.000 0.220 301 P C -0.023 177.321 177.300 0.072 0.000 1.144 301 P CA 0.835 63.969 63.100 0.056 0.000 0.800 301 P CB 0.490 32.212 31.700 0.036 0.000 0.772 302 V N -0.484 119.471 119.914 0.068 0.000 2.668 302 V HA 0.311 4.435 4.120 0.006 0.000 0.304 302 V C -2.545 173.613 176.094 0.107 0.000 1.071 302 V CA -2.008 60.340 62.300 0.081 0.000 0.894 302 V CB 2.490 34.350 31.823 0.061 0.000 1.008 302 V HN -0.189 nan 8.190 nan 0.000 0.425 303 P HA 0.244 nan 4.420 nan 0.000 0.271 303 P C -0.417 177.047 177.300 0.274 0.000 1.216 303 P CA 0.149 63.345 63.100 0.160 0.000 0.771 303 P CB 0.586 32.375 31.700 0.149 0.000 0.864 304 S N 2.357 118.139 115.700 0.137 0.000 2.693 304 S HA 0.195 4.669 4.470 0.006 0.000 0.276 304 S C 0.930 175.380 174.600 -0.250 0.000 1.192 304 S CA -0.408 57.793 58.200 0.002 0.000 0.994 304 S CB 0.311 63.513 63.200 0.003 0.000 1.012 304 S HN 0.502 nan 8.310 nan 0.000 0.550 305 Y N 1.741 121.609 120.300 -0.720 0.000 2.145 305 Y HA -0.109 4.445 4.550 0.007 0.000 0.286 305 Y C 2.057 177.894 175.900 -0.104 0.000 1.145 305 Y CA 1.934 59.730 58.100 -0.506 0.000 1.148 305 Y CB -0.278 37.934 38.460 -0.413 0.000 0.981 305 Y HN 0.548 nan 8.280 nan 0.000 0.507 306 K N 0.676 121.110 120.400 0.056 0.000 2.113 306 K HA -0.241 4.083 4.320 0.006 0.000 0.208 306 K C 1.995 178.553 176.600 -0.070 0.000 1.047 306 K CA 1.996 58.289 56.287 0.010 0.000 0.928 306 K CB -0.624 31.918 32.500 0.070 0.000 0.716 306 K HN 0.597 nan 8.250 nan 0.000 0.446 307 Q N 0.111 119.883 119.800 -0.046 0.000 2.083 307 Q HA -0.050 4.294 4.340 0.006 0.000 0.198 307 Q C 2.166 178.139 176.000 -0.044 0.000 0.969 307 Q CA 0.936 56.724 55.803 -0.024 0.000 0.838 307 Q CB -0.051 28.693 28.738 0.009 0.000 0.900 307 Q HN -0.002 nan 8.270 nan 0.000 0.436 308 V N 1.441 121.313 119.914 -0.070 0.000 2.332 308 V HA -0.272 3.852 4.120 0.006 0.000 0.248 308 V C 2.006 178.032 176.094 -0.115 0.000 1.055 308 V CA 1.563 63.803 62.300 -0.100 0.000 1.038 308 V CB -0.424 31.290 31.823 -0.182 0.000 0.651 308 V HN 0.262 nan 8.190 nan 0.000 0.450 309 K N 0.016 120.307 120.400 -0.181 0.000 2.360 309 K HA -0.135 4.189 4.320 0.006 0.000 0.201 309 K C 1.957 178.527 176.600 -0.050 0.000 1.046 309 K CA 1.091 57.295 56.287 -0.138 0.000 0.945 309 K CB -0.310 32.064 32.500 -0.210 0.000 0.750 309 K HN 0.616 nan 8.250 nan 0.000 0.464 310 Q N -0.001 119.778 119.800 -0.035 0.000 2.403 310 Q HA 0.130 4.474 4.340 0.006 0.000 0.203 310 Q C 0.305 176.319 176.000 0.023 0.000 0.932 310 Q CA 0.006 55.810 55.803 0.002 0.000 0.945 310 Q CB 0.237 28.978 28.738 0.005 0.000 1.045 310 Q HN 0.158 nan 8.270 nan 0.000 0.511 311 L N 1.620 122.854 121.223 0.020 0.000 2.437 311 L HA 0.076 4.420 4.340 0.006 0.000 0.243 311 L C 0.857 177.769 176.870 0.070 0.000 1.346 311 L CA -0.441 54.429 54.840 0.051 0.000 1.233 311 L CB -0.003 42.080 42.059 0.039 0.000 1.436 311 L HN -0.060 nan 8.230 nan 0.000 0.416 312 K N 0.390 120.842 120.400 0.086 0.000 2.026 312 K HA -0.207 4.117 4.320 0.006 0.000 0.208 312 K C 1.713 178.385 176.600 0.121 0.000 1.048 312 K CA 1.544 57.886 56.287 0.093 0.000 0.929 312 K CB -0.390 32.170 32.500 0.100 0.000 0.713 312 K HN 0.389 nan 8.250 nan 0.000 0.439 313 Y N 0.669 120.995 120.300 0.044 0.000 2.314 313 Y HA -0.129 4.425 4.550 0.006 0.000 0.293 313 Y C 1.894 177.834 175.900 0.066 0.000 1.129 313 Y CA 0.748 58.881 58.100 0.055 0.000 1.201 313 Y CB 0.014 38.509 38.460 0.059 0.000 0.999 313 Y HN -0.214 nan 8.280 nan 0.000 0.541 314 V N -0.162 119.832 119.914 0.134 0.000 2.332 314 V HA -0.300 3.824 4.120 0.006 0.000 0.248 314 V C 2.601 178.694 176.094 -0.001 0.000 1.055 314 V CA 1.972 64.316 62.300 0.074 0.000 1.038 314 V CB -1.534 30.351 31.823 0.103 0.000 0.651 314 V HN 0.612 nan 8.190 nan 0.000 0.450 315 G N -0.600 108.200 108.800 0.000 0.000 2.440 315 G HA2 -0.309 3.655 3.960 0.006 0.000 0.218 315 G HA3 -0.309 3.655 3.960 0.006 0.000 0.218 315 G C 1.615 176.454 174.900 -0.103 0.000 1.154 315 G CA 1.287 46.376 45.100 -0.019 0.000 0.767 315 G HN 0.462 nan 8.290 nan 0.000 0.552 316 M N -0.130 119.373 119.600 -0.163 0.000 2.229 316 M HA -0.004 4.480 4.480 0.006 0.000 0.264 316 M C 2.620 178.724 176.300 -0.328 0.000 1.063 316 M CA 0.641 55.786 55.300 -0.257 0.000 1.114 316 M CB -0.149 32.297 32.600 -0.256 0.000 1.387 316 M HN 0.095 nan 8.290 nan 0.000 0.420 317 V N 0.611 120.349 119.914 -0.294 0.000 2.343 317 V HA -0.244 3.880 4.120 0.006 0.000 0.247 317 V C 2.225 178.344 176.094 0.041 0.000 1.051 317 V CA 1.600 63.843 62.300 -0.095 0.000 1.036 317 V CB -0.539 31.309 31.823 0.040 0.000 0.654 317 V HN 0.454 nan 8.190 nan 0.000 0.451 318 L N -0.047 121.180 121.223 0.008 0.000 2.056 318 L HA -0.138 4.206 4.340 0.006 0.000 0.207 318 L C 2.443 179.305 176.870 -0.013 0.000 1.078 318 L CA 1.389 56.270 54.840 0.070 0.000 0.749 318 L CB -0.702 41.410 42.059 0.088 0.000 0.901 318 L HN 0.360 nan 8.230 nan 0.000 0.433 319 N N -0.062 118.501 118.700 -0.228 0.000 2.188 319 N HA -0.212 4.532 4.740 0.006 0.000 0.184 319 N C 1.833 176.989 175.510 -0.591 0.000 1.018 319 N CA 1.180 53.930 53.050 -0.499 0.000 0.858 319 N CB -0.053 37.680 38.487 -1.257 0.000 0.989 319 N HN 0.310 nan 8.380 nan 0.000 0.426 320 E N 0.928 120.836 120.200 -0.488 0.000 2.208 320 E HA 0.072 4.426 4.350 0.006 0.000 0.193 320 E C 1.702 178.211 176.600 -0.151 0.000 0.988 320 E CA 0.866 57.053 56.400 -0.356 0.000 0.828 320 E CB -0.135 29.164 29.700 -0.669 0.000 0.763 320 E HN 0.280 nan 8.360 nan 0.000 0.478 321 A N 0.436 123.342 122.820 0.142 0.000 1.897 321 A HA -0.061 4.263 4.320 0.006 0.000 0.215 321 A C 2.194 179.881 177.584 0.171 0.000 1.181 321 A CA 1.100 53.339 52.037 0.337 0.000 0.620 321 A CB -0.636 18.668 19.000 0.507 0.000 0.821 321 A HN 0.339 nan 8.150 nan 0.000 0.443 322 L N -0.949 120.342 121.223 0.113 0.000 2.191 322 L HA -0.157 4.187 4.340 0.006 0.000 0.212 322 L C 2.750 179.688 176.870 0.115 0.000 1.103 322 L CA 1.447 56.337 54.840 0.084 0.000 0.769 322 L CB -0.400 41.684 42.059 0.041 0.000 0.908 322 L HN 0.479 nan 8.230 nan 0.000 0.438 323 R N 0.553 121.088 120.500 0.059 0.000 2.066 323 R HA -0.146 4.198 4.340 0.006 0.000 0.232 323 R C 2.297 178.509 176.300 -0.146 0.000 1.131 323 R CA 1.388 57.392 56.100 -0.160 0.000 0.955 323 R CB -0.133 29.915 30.300 -0.420 0.000 0.851 323 R HN 0.291 nan 8.270 nan 0.000 0.432 324 L N -1.272 119.788 121.223 -0.271 0.000 2.072 324 L HA -0.060 4.283 4.340 0.006 0.000 0.205 324 L C 0.467 176.836 176.870 -0.835 0.000 1.079 324 L CA 0.920 55.448 54.840 -0.520 0.000 0.752 324 L CB -0.029 41.756 42.059 -0.456 0.000 0.906 324 L HN 0.260 nan 8.230 nan 0.000 0.436 325 W N 0.258 121.459 121.300 -0.165 0.000 2.104 325 W HA 0.287 4.950 4.660 0.006 0.000 0.291 325 W C -2.315 174.046 176.519 -0.263 0.000 0.936 325 W CA -1.900 55.197 57.345 -0.413 0.000 1.856 325 W CB 0.558 29.238 29.460 -1.300 0.000 2.036 325 W HN -0.196 nan 8.180 nan 0.000 0.393 326 P HA 0.017 nan 4.420 nan 0.000 0.271 326 P C 1.056 178.398 177.300 0.071 0.000 1.226 326 P CA 0.569 63.688 63.100 0.031 0.000 0.765 326 P CB 1.138 32.831 31.700 -0.012 0.000 0.835 327 T N -0.129 114.471 114.554 0.076 0.000 3.067 327 T HA 0.141 4.495 4.350 0.006 0.000 0.261 327 T C 0.939 175.703 174.700 0.106 0.000 1.110 327 T CA 0.249 62.438 62.100 0.150 0.000 1.113 327 T CB -0.046 68.940 68.868 0.195 0.000 0.917 327 T HN 0.413 nan 8.240 nan 0.000 0.499 328 A N 3.237 126.095 122.820 0.063 0.000 2.690 328 A HA 0.581 4.904 4.320 0.006 0.000 0.342 328 A C -1.510 176.128 177.584 0.090 0.000 1.410 328 A CA -1.579 50.512 52.037 0.091 0.000 0.958 328 A CB 0.792 19.857 19.000 0.107 0.000 1.153 328 A HN 0.241 nan 8.150 nan 0.000 0.497 329 P HA 0.213 nan 4.420 nan 0.000 0.249 329 P C 0.194 177.512 177.300 0.031 0.000 1.229 329 P CA 0.807 63.942 63.100 0.059 0.000 0.788 329 P CB 0.448 32.205 31.700 0.096 0.000 1.072 330 A N 0.257 123.113 122.820 0.059 0.000 2.488 330 A HA 0.672 4.995 4.320 0.006 0.000 0.298 330 A C -1.147 176.475 177.584 0.063 0.000 1.044 330 A CA -0.613 51.413 52.037 -0.019 0.000 0.693 330 A CB 0.990 19.973 19.000 -0.028 0.000 1.272 330 A HN 0.076 nan 8.150 nan 0.000 0.402 331 F N 0.115 120.001 119.950 -0.107 0.000 2.603 331 F HA 0.886 5.417 4.527 0.007 0.000 0.317 331 F C -0.124 175.572 175.800 -0.173 0.000 1.066 331 F CA -0.997 56.928 58.000 -0.124 0.000 0.941 331 F CB 1.673 40.620 39.000 -0.089 0.000 1.291 331 F HN 0.486 nan 8.300 nan 0.000 0.472 332 S N 2.044 117.758 115.700 0.025 0.000 2.501 332 S HA 0.873 5.347 4.470 0.006 0.000 0.301 332 S C -1.174 173.426 174.600 -0.000 0.000 1.096 332 S CA -0.532 57.608 58.200 -0.100 0.000 1.063 332 S CB 0.849 63.976 63.200 -0.122 0.000 1.042 332 S HN 0.695 nan 8.310 nan 0.000 0.494 333 L N 3.875 125.072 121.223 -0.042 0.000 2.393 333 L HA 0.646 4.990 4.340 0.006 0.000 0.260 333 L C -1.337 175.607 176.870 0.122 0.000 1.002 333 L CA -1.148 53.704 54.840 0.019 0.000 0.818 333 L CB 2.031 44.039 42.059 -0.085 0.000 1.369 333 L HN 0.820 nan 8.230 nan 0.000 0.412 334 Y N 0.221 120.604 120.300 0.139 0.000 2.499 334 Y HA 0.865 5.418 4.550 0.005 0.000 0.347 334 Y C -0.261 175.785 175.900 0.242 0.000 0.987 334 Y CA -1.389 56.804 58.100 0.155 0.000 1.044 334 Y CB 1.435 39.962 38.460 0.112 0.000 1.245 334 Y HN 0.587 nan 8.280 nan 0.000 0.461 335 A N 3.798 126.799 122.820 0.301 0.000 2.454 335 A HA 0.266 4.590 4.320 0.006 0.000 0.260 335 A C 0.596 178.159 177.584 -0.035 0.000 1.106 335 A CA -0.570 51.465 52.037 -0.002 0.000 0.780 335 A CB 0.266 19.291 19.000 0.043 0.000 1.044 335 A HN 1.001 nan 8.150 nan 0.000 0.498 336 K N 0.759 120.995 120.400 -0.273 0.000 2.217 336 K HA -0.001 4.323 4.320 0.006 0.000 0.202 336 K C 0.192 176.735 176.600 -0.094 0.000 1.051 336 K CA 1.102 57.311 56.287 -0.131 0.000 0.952 336 K CB 0.135 32.499 32.500 -0.226 0.000 0.736 336 K HN 0.761 nan 8.250 nan 0.000 0.453 337 E N 0.232 120.337 120.200 -0.159 0.000 2.433 337 E HA 0.134 4.488 4.350 0.006 0.000 0.278 337 E C -1.410 175.127 176.600 -0.106 0.000 0.976 337 E CA -0.760 55.574 56.400 -0.110 0.000 0.793 337 E CB 1.124 30.755 29.700 -0.115 0.000 1.311 337 E HN -0.062 nan 8.360 nan 0.000 0.460 338 D N 1.112 121.475 120.400 -0.062 0.000 2.601 338 D HA 0.165 4.808 4.640 0.006 0.000 0.229 338 D C 0.057 176.320 176.300 -0.062 0.000 1.140 338 D CA 1.216 55.191 54.000 -0.042 0.000 0.862 338 D CB 0.519 41.303 40.800 -0.026 0.000 1.192 338 D HN 0.277 nan 8.370 nan 0.000 0.480 339 T N -0.204 114.329 114.554 -0.034 0.000 2.733 339 T HA 0.407 4.761 4.350 0.006 0.000 0.312 339 T C -1.788 172.933 174.700 0.035 0.000 1.590 339 T CA -0.706 61.376 62.100 -0.030 0.000 1.005 339 T CB 0.940 69.745 68.868 -0.105 0.000 1.528 339 T HN -0.005 nan 8.240 nan 0.000 0.496 340 V N 3.278 123.220 119.914 0.046 0.000 2.409 340 V HA 0.593 4.716 4.120 0.006 0.000 0.291 340 V C -0.308 175.852 176.094 0.110 0.000 1.020 340 V CA -0.782 61.560 62.300 0.071 0.000 0.848 340 V CB 1.262 33.103 31.823 0.030 0.000 0.990 340 V HN 0.800 nan 8.190 nan 0.000 0.430 341 L N 4.822 126.144 121.223 0.166 0.000 2.290 341 L HA 0.702 5.046 4.340 0.006 0.000 0.284 341 L C 1.148 178.125 176.870 0.178 0.000 1.078 341 L CA 1.395 56.348 54.840 0.188 0.000 0.815 341 L CB 0.896 43.071 42.059 0.193 0.000 1.162 341 L HN 0.954 nan 8.230 nan 0.000 0.435 342 G N 3.289 112.161 108.800 0.121 0.000 2.225 342 G HA2 -0.169 3.795 3.960 0.006 0.000 0.267 342 G HA3 -0.169 3.795 3.960 0.006 0.000 0.267 342 G C 1.024 175.934 174.900 0.018 0.000 1.024 342 G CA 0.611 45.766 45.100 0.092 0.000 0.784 342 G HN 1.900 nan 8.290 nan 0.000 0.507 343 G N -1.182 107.621 108.800 0.004 0.000 2.196 343 G HA2 -0.311 3.652 3.960 0.006 0.000 0.268 343 G HA3 -0.311 3.652 3.960 0.006 0.000 0.268 343 G C 0.687 175.521 174.900 -0.109 0.000 0.975 343 G CA 1.545 46.622 45.100 -0.038 0.000 0.648 343 G HN 0.998 nan 8.290 nan 0.000 0.538 344 E N -2.063 118.015 120.200 -0.202 0.000 2.535 344 E HA 0.227 4.581 4.350 0.006 0.000 0.216 344 E C -0.594 175.680 176.600 -0.544 0.000 0.845 344 E CA -0.058 56.062 56.400 -0.466 0.000 1.306 344 E CB 0.824 30.037 29.700 -0.810 0.000 1.291 344 E HN 0.480 nan 8.360 nan 0.000 0.635 345 Y N 1.376 121.688 120.300 0.021 0.000 2.526 345 Y HA 0.348 4.902 4.550 0.006 0.000 0.328 345 Y C -2.612 173.306 175.900 0.030 0.000 0.995 345 Y CA -3.188 54.926 58.100 0.023 0.000 1.304 345 Y CB 1.001 39.472 38.460 0.019 0.000 1.096 345 Y HN -0.122 nan 8.280 nan 0.000 0.499 346 P HA 0.178 nan 4.420 nan 0.000 0.271 346 P C -0.651 176.712 177.300 0.105 0.000 1.216 346 P CA 0.210 63.365 63.100 0.091 0.000 0.771 346 P CB 0.848 32.581 31.700 0.056 0.000 0.864 347 L N 2.657 123.937 121.223 0.094 0.000 2.362 347 L HA 0.448 4.792 4.340 0.006 0.000 0.271 347 L C 0.579 177.484 176.870 0.058 0.000 1.002 347 L CA -0.815 54.081 54.840 0.094 0.000 0.818 347 L CB 1.980 44.127 42.059 0.147 0.000 1.298 347 L HN 0.285 nan 8.230 nan 0.000 0.420 348 E N 1.488 121.718 120.200 0.051 0.000 2.283 348 E HA 0.212 4.565 4.350 0.006 0.000 0.271 348 E C -0.660 175.958 176.600 0.032 0.000 1.031 348 E CA -0.940 55.478 56.400 0.029 0.000 0.868 348 E CB 1.624 31.338 29.700 0.023 0.000 1.094 348 E HN 0.313 nan 8.360 nan 0.000 0.401 349 K N 0.732 121.138 120.400 0.009 0.000 2.511 349 K HA -0.129 4.194 4.320 0.006 0.000 0.277 349 K C 0.694 177.318 176.600 0.040 0.000 1.025 349 K CA 1.308 57.603 56.287 0.014 0.000 1.112 349 K CB -0.280 32.213 32.500 -0.012 0.000 0.859 349 K HN 0.784 nan 8.250 nan 0.000 0.485 350 G N 3.083 111.946 108.800 0.105 0.000 2.194 350 G HA2 -0.215 3.749 3.960 0.006 0.000 0.236 350 G HA3 -0.215 3.749 3.960 0.006 0.000 0.236 350 G C -0.346 174.625 174.900 0.118 0.000 0.987 350 G CA 0.122 45.279 45.100 0.095 0.000 0.635 350 G HN 0.733 nan 8.290 nan 0.000 0.520 351 D N 1.091 121.562 120.400 0.119 0.000 2.443 351 D HA 0.410 5.054 4.640 0.006 0.000 0.239 351 D C 0.570 176.947 176.300 0.128 0.000 1.136 351 D CA 0.300 54.360 54.000 0.100 0.000 0.879 351 D CB 0.917 41.772 40.800 0.092 0.000 1.195 351 D HN 0.551 nan 8.370 nan 0.000 0.443 352 E N 1.937 122.176 120.200 0.064 0.000 2.216 352 E HA 0.404 4.758 4.350 0.006 0.000 0.279 352 E C -0.932 175.616 176.600 -0.086 0.000 0.997 352 E CA -0.574 55.839 56.400 0.022 0.000 0.817 352 E CB 0.671 30.363 29.700 -0.013 0.000 1.096 352 E HN 0.329 nan 8.360 nan 0.000 0.393 353 L N 3.851 124.982 121.223 -0.154 0.000 2.354 353 L HA 0.524 4.867 4.340 0.006 0.000 0.269 353 L C -0.329 176.290 176.870 -0.419 0.000 1.005 353 L CA -1.085 53.568 54.840 -0.312 0.000 0.819 353 L CB 1.923 43.761 42.059 -0.369 0.000 1.311 353 L HN 0.537 nan 8.230 nan 0.000 0.423 354 M N 2.628 121.857 119.600 -0.619 0.000 2.190 354 M HA 0.364 4.848 4.480 0.006 0.000 0.312 354 M C -0.937 174.955 176.300 -0.679 0.000 0.990 354 M CA -0.622 54.236 55.300 -0.737 0.000 0.927 354 M CB 2.101 33.953 32.600 -1.246 0.000 1.571 354 M HN 0.168 nan 8.290 nan 0.000 0.427 355 V N 5.205 124.682 119.914 -0.727 0.000 2.385 355 V HA 0.207 4.331 4.120 0.006 0.000 0.269 355 V C -0.125 175.668 176.094 -0.502 0.000 1.043 355 V CA -0.641 61.231 62.300 -0.712 0.000 0.906 355 V CB 1.310 32.389 31.823 -1.240 0.000 0.995 355 V HN 0.605 nan 8.190 nan 0.000 0.467 356 L N 7.063 128.122 121.223 -0.274 0.000 2.352 356 L HA 0.434 4.777 4.340 0.006 0.000 0.272 356 L C 0.921 177.695 176.870 -0.160 0.000 1.109 356 L CA 0.535 55.303 54.840 -0.120 0.000 0.952 356 L CB 0.174 42.252 42.059 0.032 0.000 1.314 356 L HN 0.589 nan 8.230 nan 0.000 0.427 357 I N 4.733 125.180 120.570 -0.206 0.000 2.208 357 I HA -0.165 4.008 4.170 0.006 0.000 0.245 357 I C -0.573 175.287 176.117 -0.427 0.000 1.097 357 I CA 1.086 62.183 61.300 -0.338 0.000 1.363 357 I CB -1.092 36.723 38.000 -0.308 0.000 1.051 357 I HN 0.500 nan 8.210 nan 0.000 0.413 358 P HA -0.168 nan 4.420 nan 0.000 0.218 358 P C 1.529 178.725 177.300 -0.173 0.000 1.148 358 P CA 1.216 64.174 63.100 -0.236 0.000 0.822 358 P CB -0.019 31.573 31.700 -0.180 0.000 0.784 359 Q N -0.928 118.809 119.800 -0.104 0.000 2.096 359 Q HA -0.069 4.275 4.340 0.006 0.000 0.197 359 Q C 2.165 178.170 176.000 0.009 0.000 0.964 359 Q CA 0.888 56.670 55.803 -0.035 0.000 0.838 359 Q CB -1.383 27.360 28.738 0.007 0.000 0.906 359 Q HN 0.226 nan 8.270 nan 0.000 0.444 360 L N 0.742 121.957 121.223 -0.013 0.000 2.043 360 L HA -0.219 4.125 4.340 0.006 0.000 0.212 360 L C 1.878 178.930 176.870 0.303 0.000 1.075 360 L CA 1.967 56.863 54.840 0.094 0.000 0.752 360 L CB -0.625 41.451 42.059 0.029 0.000 0.891 360 L HN 0.324 nan 8.230 nan 0.000 0.432 361 H N -1.404 117.726 119.070 0.100 0.000 2.559 361 H HA 0.063 4.623 4.556 0.006 0.000 0.273 361 H C 1.157 176.338 175.328 -0.244 0.000 1.000 361 H CA 0.155 56.199 56.048 -0.007 0.000 1.195 361 H CB 0.200 29.877 29.762 -0.143 0.000 1.368 361 H HN 0.342 nan 8.280 nan 0.000 0.592 362 R N 0.604 121.131 120.500 0.045 0.000 2.509 362 R HA 0.010 4.354 4.340 0.006 0.000 0.300 362 R C -0.313 176.066 176.300 0.132 0.000 0.985 362 R CA -0.207 55.890 56.100 -0.006 0.000 1.092 362 R CB 0.572 30.835 30.300 -0.061 0.000 1.237 362 R HN 0.113 nan 8.270 nan 0.000 0.546 363 D N 1.498 122.066 120.400 0.281 0.000 2.346 363 D HA 0.001 4.645 4.640 0.006 0.000 0.260 363 D C 0.519 176.961 176.300 0.237 0.000 1.252 363 D CA 0.400 54.537 54.000 0.228 0.000 0.895 363 D CB 0.964 41.892 40.800 0.214 0.000 1.097 363 D HN -0.025 nan 8.370 nan 0.000 0.489 364 K N 1.302 121.784 120.400 0.137 0.000 2.147 364 K HA -0.117 4.206 4.320 0.006 0.000 0.205 364 K C 1.892 178.532 176.600 0.066 0.000 1.049 364 K CA 1.394 57.746 56.287 0.108 0.000 0.936 364 K CB 0.023 32.562 32.500 0.065 0.000 0.722 364 K HN 0.540 nan 8.250 nan 0.000 0.446 365 T N -0.716 113.864 114.554 0.043 0.000 3.051 365 T HA -0.047 4.306 4.350 0.006 0.000 0.269 365 T C 1.616 176.285 174.700 -0.051 0.000 1.127 365 T CA 0.680 62.781 62.100 0.002 0.000 1.107 365 T CB -0.006 68.865 68.868 0.005 0.000 0.898 365 T HN -0.052 nan 8.240 nan 0.000 0.517 366 I N -1.433 119.088 120.570 -0.081 0.000 2.947 366 I HA 0.291 4.465 4.170 0.006 0.000 0.263 366 I C 1.693 177.576 176.117 -0.390 0.000 1.130 366 I CA 0.282 61.399 61.300 -0.305 0.000 1.448 366 I CB -0.880 36.817 38.000 -0.506 0.000 1.222 366 I HN 0.331 nan 8.210 nan 0.000 0.453 367 W N 1.269 122.533 121.300 -0.061 0.000 2.762 367 W HA 0.429 5.093 4.660 0.006 0.000 0.265 367 W C 1.350 177.814 176.519 -0.092 0.000 1.263 367 W CA 1.031 58.315 57.345 -0.102 0.000 1.411 367 W CB 0.201 29.597 29.460 -0.107 0.000 1.065 367 W HN 0.262 nan 8.180 nan 0.000 0.609 368 G N 0.580 109.458 108.800 0.131 0.000 2.396 368 G HA2 -0.235 3.728 3.960 0.006 0.000 0.254 368 G HA3 -0.235 3.728 3.960 0.006 0.000 0.254 368 G C -0.100 174.834 174.900 0.057 0.000 1.248 368 G CA -0.121 45.015 45.100 0.059 0.000 1.033 368 G HN -0.046 nan 8.290 nan 0.000 0.502 369 D N 0.822 121.241 120.400 0.030 0.000 2.312 369 D HA 0.063 4.706 4.640 0.006 0.000 0.211 369 D C 1.292 177.603 176.300 0.018 0.000 0.964 369 D CA 1.593 55.607 54.000 0.022 0.000 0.877 369 D CB 0.031 40.839 40.800 0.013 0.000 0.924 369 D HN 0.580 nan 8.370 nan 0.000 0.515 370 D N 0.089 120.498 120.400 0.015 0.000 2.892 370 D HA -0.036 4.608 4.640 0.006 0.000 0.291 370 D C 1.606 177.889 176.300 -0.028 0.000 1.341 370 D CA -0.275 53.723 54.000 -0.003 0.000 0.844 370 D CB -0.205 40.589 40.800 -0.010 0.000 1.093 370 D HN 0.069 nan 8.370 nan 0.000 0.480 371 V N -2.013 117.887 119.914 -0.024 0.000 2.720 371 V HA -0.122 4.002 4.120 0.006 0.000 0.256 371 V C 1.546 177.562 176.094 -0.130 0.000 1.082 371 V CA 1.215 63.463 62.300 -0.087 0.000 1.101 371 V CB -0.357 31.431 31.823 -0.058 0.000 0.693 371 V HN 0.041 nan 8.190 nan 0.000 0.479 372 E N 0.408 120.568 120.200 -0.066 0.000 2.435 372 E HA 0.078 4.432 4.350 0.006 0.000 0.195 372 E C 0.671 177.267 176.600 -0.007 0.000 1.029 372 E CA 0.104 56.480 56.400 -0.039 0.000 0.865 372 E CB -0.029 29.680 29.700 0.014 0.000 0.833 372 E HN 0.745 nan 8.360 nan 0.000 0.510 373 E N 0.518 120.703 120.200 -0.025 0.000 2.354 373 E HA 0.048 4.402 4.350 0.006 0.000 0.269 373 E C -0.437 176.137 176.600 -0.044 0.000 1.036 373 E CA -0.302 56.100 56.400 0.004 0.000 0.876 373 E CB 0.615 30.307 29.700 -0.013 0.000 1.009 373 E HN -0.045 nan 8.360 nan 0.000 0.416 374 F N 3.154 123.021 119.950 -0.138 0.000 2.405 374 F HA 0.171 4.701 4.527 0.006 0.000 0.358 374 F C 0.450 176.179 175.800 -0.119 0.000 1.151 374 F CA -0.221 57.639 58.000 -0.233 0.000 1.161 374 F CB 0.279 39.129 39.000 -0.250 0.000 1.245 374 F HN 0.201 nan 8.300 nan 0.000 0.545 375 R N 7.836 128.025 120.500 -0.519 0.000 2.576 375 R HA 0.342 4.686 4.340 0.006 0.000 0.283 375 R C -2.367 173.698 176.300 -0.391 0.000 1.493 375 R CA -1.628 54.280 56.100 -0.319 0.000 1.170 375 R CB 1.041 31.242 30.300 -0.166 0.000 1.189 375 R HN 0.282 nan 8.270 nan 0.000 0.542 376 P HA -0.139 nan 4.420 nan 0.000 0.221 376 P C 0.156 177.385 177.300 -0.118 0.000 1.145 376 P CA 1.015 63.899 63.100 -0.360 0.000 0.795 376 P CB 0.402 31.799 31.700 -0.505 0.000 0.775 377 E N -0.724 119.448 120.200 -0.047 0.000 2.265 377 E HA -0.130 4.224 4.350 0.006 0.000 0.196 377 E C 1.861 178.434 176.600 -0.046 0.000 0.996 377 E CA 0.646 57.057 56.400 0.018 0.000 0.832 377 E CB -0.607 29.122 29.700 0.047 0.000 0.756 377 E HN 0.256 nan 8.360 nan 0.000 0.491 378 R N -0.562 119.858 120.500 -0.132 0.000 2.139 378 R HA -0.141 4.203 4.340 0.006 0.000 0.243 378 R C 0.828 176.905 176.300 -0.372 0.000 1.145 378 R CA 1.111 57.050 56.100 -0.268 0.000 0.976 378 R CB -0.262 29.776 30.300 -0.436 0.000 0.866 378 R HN 0.208 nan 8.270 nan 0.000 0.449 379 F N -0.179 119.696 119.950 -0.125 0.000 2.641 379 F HA 0.125 4.656 4.527 0.006 0.000 0.302 379 F C 1.794 177.552 175.800 -0.070 0.000 1.098 379 F CA -0.239 57.685 58.000 -0.126 0.000 1.318 379 F CB 0.297 39.175 39.000 -0.203 0.000 1.035 379 F HN -0.066 nan 8.300 nan 0.000 0.551 380 E N 1.082 121.322 120.200 0.068 0.000 2.118 380 E HA -0.228 4.126 4.350 0.006 0.000 0.195 380 E C 0.589 177.222 176.600 0.056 0.000 0.992 380 E CA 1.064 57.506 56.400 0.071 0.000 0.804 380 E CB 0.007 29.739 29.700 0.053 0.000 0.741 380 E HN 0.162 nan 8.360 nan 0.000 0.458 381 N N -0.341 118.373 118.700 0.024 0.000 2.746 381 N HA 0.159 4.903 4.740 0.006 0.000 0.250 381 N C -2.270 173.246 175.510 0.009 0.000 1.146 381 N CA -1.949 51.110 53.050 0.016 0.000 0.828 381 N CB 1.435 39.918 38.487 -0.006 0.000 1.158 381 N HN -0.116 nan 8.380 nan 0.000 0.519 382 P HA -0.087 nan 4.420 nan 0.000 0.226 382 P C 0.293 177.611 177.300 0.031 0.000 1.146 382 P CA 0.811 63.955 63.100 0.074 0.000 0.773 382 P CB 0.280 32.048 31.700 0.113 0.000 0.772 383 S N -0.289 115.417 115.700 0.011 0.000 2.561 383 S HA 0.127 4.600 4.470 0.006 0.000 0.225 383 S C 1.972 176.550 174.600 -0.036 0.000 0.977 383 S CA 0.755 58.952 58.200 -0.005 0.000 0.926 383 S CB -0.350 62.849 63.200 -0.002 0.000 0.769 383 S HN 0.237 nan 8.310 nan 0.000 0.533 384 A N 1.187 123.971 122.820 -0.061 0.000 2.095 384 A HA 0.319 4.643 4.320 0.006 0.000 0.212 384 A C 0.782 178.269 177.584 -0.162 0.000 1.162 384 A CA 0.005 51.980 52.037 -0.103 0.000 0.753 384 A CB -0.031 18.901 19.000 -0.112 0.000 0.840 384 A HN 0.382 nan 8.150 nan 0.000 0.468 385 I N 1.942 122.413 120.570 -0.167 0.000 2.452 385 I HA 0.178 4.352 4.170 0.006 0.000 0.287 385 I C -2.391 173.616 176.117 -0.184 0.000 1.079 385 I CA -1.777 59.371 61.300 -0.253 0.000 1.387 385 I CB -0.252 37.651 38.000 -0.162 0.000 1.404 385 I HN 0.024 nan 8.210 nan 0.000 0.522 386 P HA 0.025 nan 4.420 nan 0.000 0.267 386 P C -0.028 177.220 177.300 -0.087 0.000 1.200 386 P CA -0.225 62.784 63.100 -0.152 0.000 0.772 386 P CB 0.475 32.066 31.700 -0.182 0.000 0.855 387 Q N 1.910 121.669 119.800 -0.068 0.000 2.315 387 Q HA -0.096 4.248 4.340 0.006 0.000 0.289 387 Q C 0.226 176.197 176.000 -0.047 0.000 1.044 387 Q CA 0.488 56.212 55.803 -0.133 0.000 0.920 387 Q CB 0.006 28.652 28.738 -0.153 0.000 1.214 387 Q HN 0.570 nan 8.270 nan 0.000 0.392 388 H N 0.201 119.334 119.070 0.104 0.000 3.211 388 H HA -0.248 4.312 4.556 0.006 0.000 0.240 388 H C 0.586 176.010 175.328 0.161 0.000 1.148 388 H CA 0.876 57.002 56.048 0.130 0.000 1.160 388 H CB -1.615 28.202 29.762 0.093 0.000 1.232 388 H HN 0.675 nan 8.280 nan 0.000 0.321 389 A N 0.012 122.965 122.820 0.223 0.000 2.021 389 A HA 0.157 4.480 4.320 0.006 0.000 0.216 389 A C 0.694 178.633 177.584 0.593 0.000 1.163 389 A CA 0.775 52.959 52.037 0.245 0.000 0.676 389 A CB 0.241 19.187 19.000 -0.090 0.000 0.818 389 A HN 0.175 nan 8.150 nan 0.000 0.453 390 F N 0.468 120.657 119.950 0.398 0.000 2.610 390 F HA 0.492 5.023 4.527 0.006 0.000 0.355 390 F C -0.217 175.859 175.800 0.459 0.000 1.140 390 F CA -1.106 57.197 58.000 0.505 0.000 1.037 390 F CB 1.247 40.529 39.000 0.469 0.000 1.287 390 F HN -0.104 nan 8.300 nan 0.000 0.457 391 K N 7.213 127.786 120.400 0.289 0.000 3.239 391 K HA 0.211 4.534 4.320 0.006 0.000 0.204 391 K C -2.157 174.413 176.600 -0.050 0.000 1.126 391 K CA -1.176 55.174 56.287 0.104 0.000 0.948 391 K CB 0.845 33.509 32.500 0.275 0.000 0.818 391 K HN 0.330 nan 8.250 nan 0.000 0.480 392 P HA -0.095 nan 4.420 nan 0.000 0.226 392 P C 0.330 177.301 177.300 -0.549 0.000 1.153 392 P CA 0.881 63.720 63.100 -0.434 0.000 0.777 392 P CB 0.061 31.325 31.700 -0.726 0.000 0.794 393 F N -0.255 119.630 119.950 -0.108 0.000 2.708 393 F HA 0.447 4.978 4.527 0.007 0.000 0.300 393 F C 1.741 177.444 175.800 -0.162 0.000 1.118 393 F CA 0.372 58.322 58.000 -0.084 0.000 1.307 393 F CB -0.117 38.852 39.000 -0.051 0.000 0.986 393 F HN 0.035 nan 8.300 nan 0.000 0.522 394 G N 1.496 110.193 108.800 -0.171 0.000 2.593 394 G HA2 -0.287 3.677 3.960 0.006 0.000 0.237 394 G HA3 -0.287 3.677 3.960 0.006 0.000 0.237 394 G C -0.878 173.792 174.900 -0.384 0.000 1.312 394 G CA -0.355 44.331 45.100 -0.690 0.000 0.896 394 G HN 0.463 nan 8.290 nan 0.000 0.574 395 N N 0.049 118.493 118.700 -0.428 0.000 2.260 395 N HA 0.671 5.414 4.740 0.006 0.000 0.293 395 N C 0.719 176.204 175.510 -0.040 0.000 1.058 395 N CA 1.682 54.661 53.050 -0.119 0.000 0.824 395 N CB 1.498 39.964 38.487 -0.035 0.000 1.551 395 N HN 2.392 nan 8.380 nan 0.000 0.475 396 G N 2.373 111.202 108.800 0.047 0.000 2.574 396 G HA2 -0.392 3.572 3.960 0.006 0.000 0.286 396 G HA3 -0.392 3.572 3.960 0.006 0.000 0.286 396 G C 0.665 175.605 174.900 0.067 0.000 1.212 396 G CA 0.751 45.890 45.100 0.065 0.000 0.979 396 G HN 0.836 nan 8.290 nan 0.000 0.557 397 Q N -0.027 119.808 119.800 0.058 0.000 2.369 397 Q HA 0.066 4.409 4.340 0.006 0.000 0.206 397 Q C 1.759 177.834 176.000 0.126 0.000 0.963 397 Q CA 1.343 57.210 55.803 0.106 0.000 0.894 397 Q CB 0.080 28.860 28.738 0.071 0.000 0.965 397 Q HN 0.458 nan 8.270 nan 0.000 0.475 398 R N 0.670 121.176 120.500 0.010 0.000 2.466 398 R HA 0.409 4.752 4.340 0.006 0.000 0.279 398 R C 0.020 176.321 176.300 0.001 0.000 0.976 398 R CA 0.351 56.451 56.100 0.000 0.000 1.081 398 R CB 0.228 30.440 30.300 -0.146 0.000 1.215 398 R HN 0.287 nan 8.270 nan 0.000 0.546 399 A N 0.540 123.374 122.820 0.024 0.000 2.346 399 A HA 0.070 4.393 4.320 0.006 0.000 0.252 399 A C 0.390 178.019 177.584 0.074 0.000 1.089 399 A CA -0.407 51.636 52.037 0.009 0.000 0.797 399 A CB 0.335 19.357 19.000 0.037 0.000 1.047 399 A HN 0.482 nan 8.150 nan 0.000 0.494 400 C N 1.006 120.364 119.300 0.098 0.000 2.298 400 C HA 0.036 4.499 4.460 0.006 0.000 0.395 400 C C 1.630 176.618 174.990 -0.004 0.000 1.526 400 C CA 0.512 59.591 59.018 0.102 0.000 1.458 400 C CB -1.388 26.504 27.740 0.254 0.000 2.506 400 C HN 1.008 nan 8.230 nan 0.000 0.604 401 E N 2.832 122.994 120.200 -0.065 0.000 2.285 401 E HA 0.081 4.435 4.350 0.006 0.000 0.194 401 E C 2.038 178.376 176.600 -0.437 0.000 0.997 401 E CA 1.346 57.621 56.400 -0.208 0.000 0.845 401 E CB -0.149 29.389 29.700 -0.270 0.000 0.782 401 E HN 0.934 nan 8.360 nan 0.000 0.491 402 G N 0.120 108.688 108.800 -0.387 0.000 3.088 402 G HA2 -0.163 3.800 3.960 0.006 0.000 0.212 402 G HA3 -0.163 3.800 3.960 0.006 0.000 0.212 402 G C 1.215 176.091 174.900 -0.039 0.000 1.173 402 G CA 0.272 45.197 45.100 -0.291 0.000 0.779 402 G HN 0.296 nan 8.290 nan 0.000 0.540 403 Q N -0.027 119.669 119.800 -0.173 0.000 2.061 403 Q HA -0.196 4.147 4.340 0.006 0.000 0.204 403 Q C 2.348 178.217 176.000 -0.218 0.000 0.984 403 Q CA 1.476 56.980 55.803 -0.498 0.000 0.846 403 Q CB -0.047 28.173 28.738 -0.865 0.000 0.902 403 Q HN 0.328 nan 8.270 nan 0.000 0.421 404 Q N -0.227 119.558 119.800 -0.026 0.000 2.124 404 Q HA -0.154 4.189 4.340 0.006 0.000 0.202 404 Q C 1.824 177.970 176.000 0.244 0.000 0.977 404 Q CA 1.209 57.075 55.803 0.105 0.000 0.850 404 Q CB -0.627 28.201 28.738 0.151 0.000 0.901 404 Q HN 0.426 nan 8.270 nan 0.000 0.429 405 F N 1.345 121.397 119.950 0.170 0.000 2.075 405 F HA -0.180 4.350 4.527 0.006 0.000 0.297 405 F C 2.192 178.106 175.800 0.191 0.000 1.113 405 F CA 1.507 59.637 58.000 0.216 0.000 1.218 405 F CB -0.416 38.717 39.000 0.222 0.000 0.984 405 F HN 0.071 nan 8.300 nan 0.000 0.472 406 A N 0.451 123.550 122.820 0.466 0.000 1.877 406 A HA -0.156 4.168 4.320 0.006 0.000 0.216 406 A C 2.313 180.054 177.584 0.263 0.000 1.186 406 A CA 1.894 54.157 52.037 0.378 0.000 0.620 406 A CB -1.208 18.018 19.000 0.377 0.000 0.822 406 A HN 0.496 nan 8.150 nan 0.000 0.443 407 L N -1.915 119.436 121.223 0.214 0.000 2.109 407 L HA -0.151 4.193 4.340 0.006 0.000 0.207 407 L C 2.623 179.575 176.870 0.137 0.000 1.086 407 L CA 1.630 56.575 54.840 0.176 0.000 0.760 407 L CB -0.548 41.590 42.059 0.131 0.000 0.910 407 L HN 0.626 nan 8.230 nan 0.000 0.437 408 H N 0.027 119.131 119.070 0.057 0.000 2.326 408 H HA -0.182 4.378 4.556 0.007 0.000 0.301 408 H C 2.245 177.569 175.328 -0.008 0.000 1.081 408 H CA 1.922 57.983 56.048 0.021 0.000 1.334 408 H CB 0.231 30.011 29.762 0.030 0.000 1.385 408 H HN 0.221 nan 8.280 nan 0.000 0.504 409 E N -0.248 119.947 120.200 -0.007 0.000 2.058 409 E HA -0.209 4.145 4.350 0.006 0.000 0.194 409 E C 2.244 178.836 176.600 -0.013 0.000 0.997 409 E CA 1.008 57.373 56.400 -0.059 0.000 0.801 409 E CB -0.234 29.458 29.700 -0.015 0.000 0.746 409 E HN 0.587 nan 8.360 nan 0.000 0.450 410 A N 0.023 122.879 122.820 0.060 0.000 1.969 410 A HA -0.136 4.188 4.320 0.006 0.000 0.218 410 A C 2.302 179.915 177.584 0.047 0.000 1.169 410 A CA 1.871 53.959 52.037 0.086 0.000 0.635 410 A CB -0.627 18.460 19.000 0.145 0.000 0.810 410 A HN 0.292 nan 8.150 nan 0.000 0.445 411 T N -0.021 114.533 114.554 0.000 0.000 2.812 411 T HA -0.065 4.288 4.350 0.006 0.000 0.264 411 T C 1.836 176.502 174.700 -0.055 0.000 1.042 411 T CA 1.282 63.370 62.100 -0.019 0.000 1.140 411 T CB -0.316 68.526 68.868 -0.043 0.000 0.870 411 T HN 0.345 nan 8.240 nan 0.000 0.445 412 L N 1.524 122.659 121.223 -0.147 0.000 1.994 412 L HA -0.037 4.307 4.340 0.006 0.000 0.208 412 L C 2.374 179.225 176.870 -0.032 0.000 1.071 412 L CA 1.703 56.466 54.840 -0.129 0.000 0.745 412 L CB -0.840 41.085 42.059 -0.223 0.000 0.892 412 L HN 0.058 nan 8.230 nan 0.000 0.431 413 V N -0.578 119.324 119.914 -0.020 0.000 2.270 413 V HA -0.230 3.893 4.120 0.006 0.000 0.245 413 V C 2.498 178.636 176.094 0.073 0.000 1.043 413 V CA 1.654 63.963 62.300 0.015 0.000 1.014 413 V CB -0.683 31.149 31.823 0.015 0.000 0.645 413 V HN 0.511 nan 8.190 nan 0.000 0.447 414 L N 1.360 122.635 121.223 0.087 0.000 2.083 414 L HA -0.045 4.299 4.340 0.006 0.000 0.209 414 L C 2.321 179.282 176.870 0.152 0.000 1.083 414 L CA 2.389 57.306 54.840 0.128 0.000 0.752 414 L CB -1.328 40.805 42.059 0.122 0.000 0.899 414 L HN 0.287 nan 8.230 nan 0.000 0.433 415 G N -0.798 108.069 108.800 0.112 0.000 2.446 415 G HA2 -0.312 3.652 3.960 0.006 0.000 0.217 415 G HA3 -0.312 3.652 3.960 0.006 0.000 0.217 415 G C 1.565 176.552 174.900 0.144 0.000 1.168 415 G CA 1.150 46.318 45.100 0.114 0.000 0.771 415 G HN 0.416 nan 8.290 nan 0.000 0.551 416 M N -0.301 119.390 119.600 0.152 0.000 2.132 416 M HA 0.068 4.552 4.480 0.006 0.000 0.263 416 M C 2.749 179.263 176.300 0.357 0.000 1.065 416 M CA 1.229 56.667 55.300 0.231 0.000 1.122 416 M CB -0.291 32.412 32.600 0.172 0.000 1.365 416 M HN 0.203 nan 8.290 nan 0.000 0.411 417 M N 0.025 119.851 119.600 0.377 0.000 2.108 417 M HA -0.232 4.251 4.480 0.006 0.000 0.261 417 M C 1.952 178.690 176.300 0.730 0.000 1.066 417 M CA 1.682 57.380 55.300 0.663 0.000 1.107 417 M CB -0.480 32.477 32.600 0.594 0.000 1.356 417 M HN 0.270 nan 8.290 nan 0.000 0.406 418 L N -0.621 120.887 121.223 0.475 0.000 2.313 418 L HA -0.111 4.233 4.340 0.006 0.000 0.214 418 L C 2.474 179.473 176.870 0.215 0.000 1.119 418 L CA 0.747 55.828 54.840 0.402 0.000 0.809 418 L CB -0.595 41.634 42.059 0.284 0.000 0.933 418 L HN 0.299 nan 8.230 nan 0.000 0.449 419 K N -0.495 119.974 120.400 0.115 0.000 2.062 419 K HA -0.152 4.171 4.320 0.006 0.000 0.205 419 K C 1.965 178.402 176.600 -0.272 0.000 1.051 419 K CA 1.171 57.393 56.287 -0.108 0.000 0.941 419 K CB 0.074 32.443 32.500 -0.217 0.000 0.719 419 K HN 0.382 nan 8.250 nan 0.000 0.440 420 H N -1.609 117.417 119.070 -0.072 0.000 2.582 420 H HA 0.139 4.698 4.556 0.006 0.000 0.269 420 H C -0.237 174.640 175.328 -0.752 0.000 0.962 420 H CA 0.445 56.224 56.048 -0.448 0.000 1.230 420 H CB 0.448 29.834 29.762 -0.626 0.000 1.445 420 H HN 0.006 nan 8.280 nan 0.000 0.528 421 F N 0.557 120.529 119.950 0.038 0.000 2.576 421 F HA 0.275 4.805 4.527 0.006 0.000 0.313 421 F C 0.026 175.630 175.800 -0.325 0.000 1.078 421 F CA -1.188 56.664 58.000 -0.246 0.000 0.921 421 F CB 1.673 40.313 39.000 -0.599 0.000 1.232 421 F HN -0.236 nan 8.300 nan 0.000 0.459 422 D N 1.512 121.834 120.400 -0.130 0.000 2.210 422 D HA 0.342 4.986 4.640 0.006 0.000 0.249 422 D C -1.010 175.088 176.300 -0.336 0.000 1.062 422 D CA 0.188 54.123 54.000 -0.109 0.000 0.891 422 D CB 1.417 42.202 40.800 -0.026 0.000 1.186 422 D HN 0.156 nan 8.370 nan 0.000 0.432 423 F N 0.781 120.781 119.950 0.084 0.000 2.495 423 F HA 0.248 4.779 4.527 0.006 0.000 0.327 423 F C 0.743 176.557 175.800 0.023 0.000 1.103 423 F CA -0.826 57.186 58.000 0.021 0.000 0.949 423 F CB 1.820 40.839 39.000 0.032 0.000 1.142 423 F HN 0.139 nan 8.300 nan 0.000 0.457 424 E N 1.819 122.115 120.200 0.160 0.000 2.210 424 E HA 0.156 4.509 4.350 0.006 0.000 0.266 424 E C -1.470 175.239 176.600 0.182 0.000 0.883 424 E CA -0.734 55.746 56.400 0.134 0.000 0.761 424 E CB 1.405 31.148 29.700 0.071 0.000 1.156 424 E HN 0.562 nan 8.360 nan 0.000 0.412 425 D N 3.846 124.349 120.400 0.172 0.000 2.619 425 D HA -0.033 4.611 4.640 0.006 0.000 0.224 425 D C 0.956 177.336 176.300 0.133 0.000 1.133 425 D CA -0.074 54.030 54.000 0.173 0.000 1.017 425 D CB 0.007 40.895 40.800 0.147 0.000 1.077 425 D HN 0.576 nan 8.370 nan 0.000 0.503 426 H N 0.751 119.833 119.070 0.020 0.000 2.495 426 H HA -0.060 4.500 4.556 0.006 0.000 0.287 426 H C 1.173 176.504 175.328 0.004 0.000 1.033 426 H CA 1.395 57.444 56.048 0.002 0.000 1.307 426 H CB -0.698 29.048 29.762 -0.027 0.000 1.401 426 H HN 0.327 nan 8.280 nan 0.000 0.555 427 T N -2.155 112.118 114.554 -0.468 0.000 3.086 427 T HA 0.017 4.371 4.350 0.006 0.000 0.250 427 T C 0.666 175.318 174.700 -0.081 0.000 1.074 427 T CA -0.045 61.874 62.100 -0.301 0.000 0.988 427 T CB -0.536 68.109 68.868 -0.371 0.000 0.988 427 T HN 0.317 nan 8.240 nan 0.000 0.530 428 N N 1.575 120.266 118.700 -0.014 0.000 2.669 428 N HA -0.220 4.524 4.740 0.006 0.000 0.266 428 N C -0.574 174.976 175.510 0.067 0.000 1.024 428 N CA 0.226 53.298 53.050 0.037 0.000 0.766 428 N CB -1.754 36.739 38.487 0.011 0.000 0.898 428 N HN 0.802 nan 8.380 nan 0.000 0.548 429 Y N 0.824 121.133 120.300 0.015 0.000 2.712 429 Y HA 0.106 4.659 4.550 0.006 0.000 0.333 429 Y C 0.681 176.616 175.900 0.057 0.000 1.225 429 Y CA 0.129 58.258 58.100 0.048 0.000 1.499 429 Y CB 0.495 39.065 38.460 0.184 0.000 1.288 429 Y HN 0.298 nan 8.280 nan 0.000 0.575 430 E N 6.597 126.406 120.200 -0.652 0.000 2.115 430 E HA 0.253 4.607 4.350 0.006 0.000 0.282 430 E C -1.234 174.718 176.600 -1.080 0.000 0.987 430 E CA -1.077 54.959 56.400 -0.605 0.000 0.797 430 E CB 0.629 30.135 29.700 -0.324 0.000 1.086 430 E HN 0.750 nan 8.360 nan 0.000 0.397 431 L N 4.844 125.614 121.223 -0.755 0.000 2.601 431 L HA 0.058 4.402 4.340 0.006 0.000 0.277 431 L C -0.768 175.816 176.870 -0.476 0.000 1.219 431 L CA 1.112 55.524 54.840 -0.712 0.000 0.915 431 L CB 0.503 42.235 42.059 -0.546 0.000 1.160 431 L HN 0.528 nan 8.230 nan 0.000 0.494 432 D N 5.379 125.575 120.400 -0.341 0.000 2.686 432 D HA 0.315 4.959 4.640 0.006 0.000 0.249 432 D C -0.942 175.248 176.300 -0.185 0.000 1.260 432 D CA -0.228 53.650 54.000 -0.204 0.000 0.910 432 D CB 0.778 41.506 40.800 -0.119 0.000 1.323 432 D HN 0.453 nan 8.370 nan 0.000 0.561 433 I N 3.631 124.066 120.570 -0.226 0.000 2.306 433 I HA 0.218 4.391 4.170 0.006 0.000 0.288 433 I C 0.677 176.708 176.117 -0.143 0.000 1.036 433 I CA -0.754 60.402 61.300 -0.240 0.000 1.221 433 I CB 1.059 38.824 38.000 -0.392 0.000 1.385 433 I HN 0.125 nan 8.210 nan 0.000 0.472 434 K N 6.935 127.268 120.400 -0.112 0.000 2.270 434 K HA 0.297 4.621 4.320 0.006 0.000 0.276 434 K C -0.517 176.061 176.600 -0.037 0.000 1.023 434 K CA -0.289 55.960 56.287 -0.064 0.000 0.955 434 K CB 0.859 33.326 32.500 -0.054 0.000 0.975 434 K HN 0.537 nan 8.250 nan 0.000 0.471 435 E N 2.714 122.905 120.200 -0.015 0.000 2.199 435 E HA 0.151 4.505 4.350 0.006 0.000 0.265 435 E C -0.300 176.311 176.600 0.018 0.000 0.882 435 E CA -0.637 55.769 56.400 0.010 0.000 0.759 435 E CB 2.021 31.730 29.700 0.016 0.000 1.148 435 E HN 0.833 nan 8.360 nan 0.000 0.412 436 T N -0.522 114.051 114.554 0.032 0.000 2.121 436 T HA 0.133 4.486 4.350 0.006 0.000 0.197 436 T C 1.179 175.917 174.700 0.062 0.000 0.822 436 T CA -0.568 61.558 62.100 0.043 0.000 1.195 436 T CB -0.234 68.661 68.868 0.045 0.000 3.009 436 T HN 0.312 nan 8.240 nan 0.000 0.449 437 L N 2.128 123.401 121.223 0.083 0.000 2.291 437 L HA 0.233 4.576 4.340 0.006 0.000 0.214 437 L C 0.905 177.832 176.870 0.095 0.000 1.120 437 L CA 1.425 56.328 54.840 0.105 0.000 0.799 437 L CB -0.662 41.485 42.059 0.147 0.000 0.925 437 L HN 0.967 nan 8.230 nan 0.000 0.446 438 T N -3.108 111.491 114.554 0.074 0.000 2.807 438 T HA 0.576 4.930 4.350 0.006 0.000 0.277 438 T C -0.428 174.323 174.700 0.085 0.000 1.006 438 T CA -0.890 61.257 62.100 0.079 0.000 1.006 438 T CB 1.222 70.118 68.868 0.046 0.000 1.274 438 T HN 0.002 nan 8.240 nan 0.000 0.569 439 L N 0.798 122.101 121.223 0.133 0.000 2.342 439 L HA 0.781 5.124 4.340 0.006 0.000 0.271 439 L C -0.440 176.553 176.870 0.206 0.000 1.008 439 L CA -1.063 53.879 54.840 0.170 0.000 0.818 439 L CB 1.961 44.170 42.059 0.250 0.000 1.296 439 L HN 0.948 nan 8.230 nan 0.000 0.427 440 K N 1.277 121.683 120.400 0.010 0.000 2.575 440 K HA 0.621 4.945 4.320 0.006 0.000 0.279 440 K C -3.135 173.129 176.600 -0.560 0.000 0.969 440 K CA -1.869 54.206 56.287 -0.353 0.000 0.868 440 K CB 2.031 34.405 32.500 -0.210 0.000 1.457 440 K HN 0.069 nan 8.250 nan 0.000 0.426 441 P HA 0.066 nan 4.420 nan 0.000 0.276 441 P C -1.218 175.937 177.300 -0.243 0.000 1.230 441 P CA 0.038 62.799 63.100 -0.564 0.000 0.776 441 P CB 0.854 32.133 31.700 -0.703 0.000 0.888 442 E N 1.600 121.747 120.200 -0.088 0.000 2.195 442 E HA 0.450 4.803 4.350 0.006 0.000 0.271 442 E C 0.704 177.342 176.600 0.064 0.000 0.923 442 E CA -0.708 55.675 56.400 -0.029 0.000 0.790 442 E CB 0.364 30.049 29.700 -0.025 0.000 1.155 442 E HN 0.674 nan 8.360 nan 0.000 0.402 443 G N 3.704 112.513 108.800 0.015 0.000 2.166 443 G HA2 -0.317 3.646 3.960 0.006 0.000 0.260 443 G HA3 -0.317 3.646 3.960 0.006 0.000 0.260 443 G C -0.136 174.678 174.900 -0.143 0.000 0.986 443 G CA 0.387 45.504 45.100 0.027 0.000 0.683 443 G HN 0.501 nan 8.290 nan 0.000 0.527 444 F N 2.199 121.789 119.950 -0.600 0.000 2.533 444 F HA 0.503 5.033 4.527 0.006 0.000 0.378 444 F C 0.580 176.078 175.800 -0.503 0.000 1.070 444 F CA -0.874 56.468 58.000 -1.097 0.000 1.172 444 F CB 0.654 39.082 39.000 -0.954 0.000 1.085 444 F HN 0.536 nan 8.300 nan 0.000 0.552 445 V N 5.914 125.449 119.914 -0.631 0.000 2.914 445 V HA 0.925 5.049 4.120 0.006 0.000 0.314 445 V C -0.717 175.124 176.094 -0.422 0.000 1.084 445 V CA -0.535 61.495 62.300 -0.450 0.000 0.963 445 V CB 1.019 32.711 31.823 -0.219 0.000 1.025 445 V HN 0.908 nan 8.190 nan 0.000 0.432 446 V N 0.012 119.767 119.914 -0.265 0.000 3.202 446 V HA 0.734 4.858 4.120 0.006 0.000 0.306 446 V C -0.918 175.079 176.094 -0.162 0.000 1.283 446 V CA -1.093 61.162 62.300 -0.074 0.000 1.065 446 V CB 2.153 33.858 31.823 -0.197 0.000 1.079 446 V HN 0.998 nan 8.190 nan 0.000 0.448 447 K N 0.948 121.234 120.400 -0.190 0.000 2.221 447 K HA 0.859 5.183 4.320 0.006 0.000 0.258 447 K C -0.678 175.756 176.600 -0.276 0.000 0.944 447 K CA -0.316 55.772 56.287 -0.331 0.000 0.823 447 K CB 2.140 34.405 32.500 -0.392 0.000 1.113 447 K HN 1.160 nan 8.250 nan 0.000 0.431 448 A N 3.521 126.093 122.820 -0.414 0.000 2.287 448 A HA 0.361 4.684 4.320 0.006 0.000 0.317 448 A C -0.876 176.565 177.584 -0.239 0.000 1.220 448 A CA -0.930 50.784 52.037 -0.538 0.000 0.835 448 A CB 0.510 18.921 19.000 -0.983 0.000 1.180 448 A HN 0.495 nan 8.150 nan 0.000 0.500 449 K N 2.020 122.339 120.400 -0.135 0.000 2.211 449 K HA 0.362 4.686 4.320 0.006 0.000 0.275 449 K C 0.095 176.754 176.600 0.098 0.000 1.024 449 K CA -0.269 56.011 56.287 -0.011 0.000 0.887 449 K CB 1.422 33.899 32.500 -0.039 0.000 1.084 449 K HN 0.517 nan 8.250 nan 0.000 0.463 450 S N 1.924 117.702 115.700 0.131 0.000 2.549 450 S HA 0.084 4.557 4.470 0.006 0.000 0.279 450 S C 0.623 175.177 174.600 -0.077 0.000 1.321 450 S CA -0.320 57.881 58.200 0.003 0.000 1.054 450 S CB 0.419 63.619 63.200 0.000 0.000 0.899 450 S HN 0.520 nan 8.310 nan 0.000 0.497 451 K N 2.183 122.490 120.400 -0.156 0.000 2.487 451 K HA 0.136 4.459 4.320 0.006 0.000 0.192 451 K C -0.111 176.433 176.600 -0.093 0.000 1.027 451 K CA -0.071 56.149 56.287 -0.111 0.000 1.054 451 K CB 0.046 32.468 32.500 -0.131 0.000 0.824 451 K HN 0.512 nan 8.250 nan 0.000 0.510 452 K N 0.593 120.934 120.400 -0.099 0.000 3.125 452 K HA -0.179 4.145 4.320 0.006 0.000 0.268 452 K C -0.719 175.856 176.600 -0.042 0.000 1.078 452 K CA 0.727 56.979 56.287 -0.058 0.000 0.775 452 K CB -2.248 30.228 32.500 -0.040 0.000 1.253 452 K HN 0.289 nan 8.250 nan 0.000 0.486 453 I N 1.893 122.445 120.570 -0.030 0.000 2.331 453 I HA 0.169 4.342 4.170 0.006 0.000 0.292 453 I C -1.616 174.553 176.117 0.087 0.000 0.998 453 I CA -2.271 59.023 61.300 -0.010 0.000 1.267 453 I CB 1.018 38.938 38.000 -0.133 0.000 1.386 453 I HN -0.113 nan 8.210 nan 0.000 0.476 454 P HA 0.129 nan 4.420 nan 0.000 0.267 454 P C -0.658 176.694 177.300 0.087 0.000 1.200 454 P CA 0.007 63.131 63.100 0.041 0.000 0.772 454 P CB 0.874 32.585 31.700 0.018 0.000 0.855 455 L N 0.000 121.233 121.223 0.017 0.000 2.949 455 L HA 0.000 4.344 4.340 0.006 0.000 0.249 455 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 455 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502