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 2cxs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAALTRNPQF QKLLEWHRAN SANLKLRELF EADPERFNNF SLNLNTNHGH DATA SEQUENCE ILVDYSKNLV SKEVMQMLVE LAKSRGVEAA RDNMFSGSKI NYTEDRAVLH DATA SEQUENCE VALRNRSNTP IKVDGKDVMP EVNRVLDKMK SFCQRVRSGD WKGYTGKSIT DATA SEQUENCE DIINIGIGGS DLGPLMVTEA LKPYSKGGPR VWFVSNIDGT HIAKTLASLS DATA SEQUENCE PETSLFIIAS KTFTTQETIT NAETAKEWFL EAAKDPSAVA KHFVALSTNT DATA SEQUENCE AKVKEFGIDP QNMFEFWDWV GGRYSLWSAI GLSIALHVGF DHFEQLLSGA DATA SEQUENCE HWMDQHFLKT PLEKNAPVLL ALLGIWYINC YGCETHALLP YDQYMHRFAA DATA SEQUENCE YFQQGDMESN GKYITKSGAR VDHQTGPIVW GEPGTNGQHA FYQLIHQGTK DATA SEQUENCE MIPCDFLIPV QTQHPIRKGL HHKILLANFL AQTEALMKGK LPEEARKELQ DATA SEQUENCE AAGKSPEDLE KLLPHKVFEG NRPTNSIVFT KLTPFILGAL IAMYEHKIFV DATA SEQUENCE QGIMWDINSF DQWGVELGKQ LAKKIEPELE GSSAVTSHDS STNGLISFIK DATA SEQUENCE QQRDTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 A N -0.327 122.539 122.820 0.077 0.000 2.485 2 A HA 0.905 5.224 4.320 -0.001 0.000 0.292 2 A C 0.410 178.037 177.584 0.071 0.000 1.147 2 A CA 0.103 52.192 52.037 0.087 0.000 0.750 2 A CB 1.126 20.220 19.000 0.155 0.000 1.331 2 A HN 0.988 nan 8.150 nan 0.000 0.419 3 A N -0.192 122.663 122.820 0.059 0.000 1.892 3 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 3 A C 1.963 179.533 177.584 -0.022 0.000 1.188 3 A CA 2.236 54.286 52.037 0.022 0.000 0.631 3 A CB -0.840 18.172 19.000 0.020 0.000 0.822 3 A HN 1.476 nan 8.150 nan 0.000 0.447 4 L N 0.377 121.546 121.223 -0.090 0.000 2.017 4 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 4 L C 2.685 179.353 176.870 -0.337 0.000 1.073 4 L CA 3.051 57.699 54.840 -0.321 0.000 0.745 4 L CB -0.991 40.667 42.059 -0.669 0.000 0.894 4 L HN 0.556 nan 8.230 nan 0.000 0.432 5 T N -3.512 110.919 114.554 -0.205 0.000 2.995 5 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 5 T C 1.920 176.708 174.700 0.147 0.000 1.091 5 T CA 0.870 62.990 62.100 0.033 0.000 1.128 5 T CB -0.440 68.505 68.868 0.128 0.000 0.891 5 T HN 0.346 nan 8.240 nan 0.000 0.492 6 R N 1.250 121.799 120.500 0.081 0.000 2.297 6 R HA 0.193 4.532 4.340 -0.001 0.000 0.197 6 R C 0.812 177.163 176.300 0.085 0.000 0.943 6 R CA -0.144 56.005 56.100 0.081 0.000 1.038 6 R CB -0.031 30.300 30.300 0.053 0.000 0.957 6 R HN 0.357 nan 8.270 nan 0.000 0.484 7 N N 1.848 120.606 118.700 0.096 0.000 2.470 7 N HA 0.013 4.753 4.740 -0.001 0.000 0.268 7 N C -1.811 173.784 175.510 0.142 0.000 1.136 7 N CA -1.460 51.650 53.050 0.099 0.000 0.961 7 N CB 1.484 40.019 38.487 0.080 0.000 1.067 7 N HN -0.104 nan 8.380 nan 0.000 0.468 8 P HA -0.087 nan 4.420 nan 0.000 0.219 8 P C 0.661 178.010 177.300 0.082 0.000 1.150 8 P CA 1.177 64.326 63.100 0.082 0.000 0.814 8 P CB 0.555 32.286 31.700 0.052 0.000 0.787 9 Q N -1.175 118.675 119.800 0.084 0.000 2.119 9 Q HA -0.077 4.262 4.340 -0.001 0.000 0.201 9 Q C 1.946 178.011 176.000 0.108 0.000 0.972 9 Q CA 1.141 56.986 55.803 0.071 0.000 0.847 9 Q CB -1.206 27.562 28.738 0.051 0.000 0.903 9 Q HN 0.225 nan 8.270 nan 0.000 0.433 10 F N 0.992 120.954 119.950 0.020 0.000 2.146 10 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 10 F C 1.884 177.720 175.800 0.061 0.000 1.096 10 F CA 1.457 59.478 58.000 0.035 0.000 1.275 10 F CB -0.047 38.962 39.000 0.015 0.000 1.008 10 F HN 0.053 nan 8.300 nan 0.000 0.480 11 Q N 0.215 120.040 119.800 0.040 0.000 2.084 11 Q HA -0.251 4.089 4.340 -0.001 0.000 0.202 11 Q C 2.295 178.262 176.000 -0.055 0.000 0.978 11 Q CA 1.920 57.703 55.803 -0.033 0.000 0.844 11 Q CB -0.328 28.452 28.738 0.071 0.000 0.898 11 Q HN 0.416 nan 8.270 nan 0.000 0.426 12 K N 0.645 121.044 120.400 -0.003 0.000 2.057 12 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 12 K C 2.045 178.683 176.600 0.063 0.000 1.049 12 K CA 0.949 57.259 56.287 0.038 0.000 0.931 12 K CB -0.099 32.426 32.500 0.042 0.000 0.714 12 K HN 0.115 nan 8.250 nan 0.000 0.440 13 L N 1.140 122.357 121.223 -0.009 0.000 2.017 13 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 13 L C 2.160 179.091 176.870 0.101 0.000 1.073 13 L CA 1.247 56.118 54.840 0.051 0.000 0.745 13 L CB -0.462 41.596 42.059 -0.002 0.000 0.894 13 L HN 0.212 nan 8.230 nan 0.000 0.432 14 L N -0.436 120.668 121.223 -0.198 0.000 2.046 14 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 14 L C 2.477 179.357 176.870 0.018 0.000 1.077 14 L CA 1.841 56.564 54.840 -0.195 0.000 0.747 14 L CB -0.716 41.084 42.059 -0.431 0.000 0.896 14 L HN 0.389 nan 8.230 nan 0.000 0.432 15 E N -1.253 118.967 120.200 0.034 0.000 2.077 15 E HA -0.300 4.049 4.350 -0.001 0.000 0.193 15 E C 2.021 178.699 176.600 0.130 0.000 0.989 15 E CA 1.602 58.042 56.400 0.067 0.000 0.800 15 E CB -0.660 29.071 29.700 0.052 0.000 0.746 15 E HN 0.553 nan 8.360 nan 0.000 0.452 16 W N 0.681 122.005 121.300 0.041 0.000 2.358 16 W HA -0.211 4.447 4.660 -0.002 0.000 0.303 16 W C 2.510 179.098 176.519 0.114 0.000 1.208 16 W CA 2.191 59.582 57.345 0.075 0.000 1.274 16 W CB -0.476 29.039 29.460 0.092 0.000 1.138 16 W HN 0.282 nan 8.180 nan 0.000 0.515 17 H N 0.592 119.942 119.070 0.468 0.000 2.319 17 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 17 H C 2.250 177.543 175.328 -0.060 0.000 1.092 17 H CA 2.221 58.410 56.048 0.235 0.000 1.302 17 H CB -0.159 29.569 29.762 -0.058 0.000 1.373 17 H HN 0.157 nan 8.280 nan 0.000 0.497 18 R N -0.122 120.406 120.500 0.046 0.000 2.091 18 R HA -0.097 4.243 4.340 -0.001 0.000 0.238 18 R C 2.488 178.700 176.300 -0.147 0.000 1.136 18 R CA 1.221 57.295 56.100 -0.044 0.000 0.959 18 R CB -0.186 30.113 30.300 -0.003 0.000 0.856 18 R HN 0.329 nan 8.270 nan 0.000 0.437 19 A N 0.414 123.118 122.820 -0.193 0.000 1.975 19 A HA -0.014 4.306 4.320 -0.001 0.000 0.215 19 A C 1.425 178.783 177.584 -0.376 0.000 1.170 19 A CA 0.905 52.789 52.037 -0.254 0.000 0.656 19 A CB 0.130 18.981 19.000 -0.249 0.000 0.821 19 A HN 0.255 nan 8.150 nan 0.000 0.449 20 N N -1.063 117.291 118.700 -0.576 0.000 2.211 20 N HA -0.038 4.701 4.740 -0.001 0.000 0.216 20 N C 1.622 176.855 175.510 -0.463 0.000 1.240 20 N CA 1.031 53.641 53.050 -0.734 0.000 0.895 20 N CB 0.197 37.709 38.487 -1.625 0.000 1.102 20 N HN 0.504 nan 8.380 nan 0.000 0.498 21 S N 1.153 116.635 115.700 -0.362 0.000 2.400 21 S HA -0.052 4.418 4.470 -0.001 0.000 0.232 21 S C 2.079 176.659 174.600 -0.035 0.000 1.025 21 S CA 1.007 59.120 58.200 -0.146 0.000 0.993 21 S CB -0.242 62.514 63.200 -0.741 0.000 0.808 21 S HN 0.260 nan 8.310 nan 0.000 0.478 22 A N 2.415 125.170 122.820 -0.108 0.000 2.067 22 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 22 A C 1.876 179.462 177.584 0.004 0.000 1.158 22 A CA 1.333 53.352 52.037 -0.030 0.000 0.661 22 A CB -0.892 18.074 19.000 -0.057 0.000 0.801 22 A HN 0.781 nan 8.150 nan 0.000 0.452 23 N N -0.673 118.017 118.700 -0.017 0.000 2.463 23 N HA 0.164 4.904 4.740 -0.001 0.000 0.181 23 N C -0.344 175.216 175.510 0.083 0.000 1.078 23 N CA -0.127 52.931 53.050 0.013 0.000 0.902 23 N CB 0.007 38.476 38.487 -0.030 0.000 0.970 23 N HN 0.375 nan 8.380 nan 0.000 0.451 24 L N 1.612 122.921 121.223 0.144 0.000 2.325 24 L HA 0.235 4.574 4.340 -0.001 0.000 0.284 24 L C -0.293 176.680 176.870 0.172 0.000 1.089 24 L CA 0.086 55.051 54.840 0.208 0.000 0.836 24 L CB 0.487 42.756 42.059 0.350 0.000 1.184 24 L HN -0.062 nan 8.230 nan 0.000 0.444 25 K N 3.388 123.869 120.400 0.135 0.000 2.463 25 K HA 0.342 4.662 4.320 -0.001 0.000 0.255 25 K C 0.575 177.251 176.600 0.127 0.000 0.942 25 K CA -0.565 55.794 56.287 0.120 0.000 0.814 25 K CB 2.258 34.813 32.500 0.091 0.000 1.122 25 K HN 0.423 nan 8.250 nan 0.000 0.425 26 L N 1.689 122.999 121.223 0.146 0.000 2.012 26 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 26 L C 2.494 179.520 176.870 0.261 0.000 1.073 26 L CA 1.536 56.499 54.840 0.206 0.000 0.748 26 L CB -0.295 41.879 42.059 0.192 0.000 0.891 26 L HN 0.657 nan 8.230 nan 0.000 0.431 27 R N 0.389 120.981 120.500 0.154 0.000 2.091 27 R HA -0.213 4.126 4.340 -0.001 0.000 0.238 27 R C 2.145 178.531 176.300 0.143 0.000 1.136 27 R CA 1.896 58.071 56.100 0.124 0.000 0.959 27 R CB -0.106 30.232 30.300 0.063 0.000 0.856 27 R HN 0.441 nan 8.270 nan 0.000 0.437 28 E N 0.142 120.409 120.200 0.112 0.000 2.106 28 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 28 E C 2.098 178.742 176.600 0.073 0.000 0.984 28 E CA 1.086 57.537 56.400 0.084 0.000 0.806 28 E CB -0.024 29.716 29.700 0.067 0.000 0.750 28 E HN 0.343 nan 8.360 nan 0.000 0.458 29 L N -0.225 121.036 121.223 0.063 0.000 2.083 29 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 29 L C 2.140 178.934 176.870 -0.126 0.000 1.083 29 L CA 1.084 55.889 54.840 -0.058 0.000 0.752 29 L CB -0.281 41.689 42.059 -0.147 0.000 0.899 29 L HN 0.114 nan 8.230 nan 0.000 0.433 30 F N -0.368 119.565 119.950 -0.028 0.000 2.206 30 F HA -0.125 4.404 4.527 0.004 0.000 0.298 30 F C 2.684 178.483 175.800 -0.002 0.000 1.090 30 F CA 0.926 58.915 58.000 -0.018 0.000 1.323 30 F CB -0.118 38.870 39.000 -0.020 0.000 1.028 30 F HN -0.015 nan 8.300 nan 0.000 0.492 31 E N 0.133 120.438 120.200 0.175 0.000 2.150 31 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 31 E C 2.260 178.899 176.600 0.065 0.000 0.985 31 E CA 1.026 57.487 56.400 0.102 0.000 0.814 31 E CB -0.371 29.375 29.700 0.077 0.000 0.752 31 E HN 0.316 nan 8.360 nan 0.000 0.466 32 A N 0.533 123.380 122.820 0.046 0.000 2.167 32 A HA -0.064 4.255 4.320 -0.001 0.000 0.214 32 A C 0.421 178.017 177.584 0.020 0.000 1.151 32 A CA 0.697 52.751 52.037 0.028 0.000 0.735 32 A CB 0.224 19.237 19.000 0.021 0.000 0.802 32 A HN 0.048 nan 8.150 nan 0.000 0.467 33 D N -1.641 118.768 120.400 0.014 0.000 2.319 33 D HA 0.238 4.878 4.640 -0.001 0.000 0.237 33 D C -2.247 174.072 176.300 0.031 0.000 1.353 33 D CA -1.339 52.667 54.000 0.009 0.000 0.992 33 D CB 1.379 42.165 40.800 -0.024 0.000 1.368 33 D HN -0.055 nan 8.370 nan 0.000 0.564 34 P HA -0.053 nan 4.420 nan 0.000 0.226 34 P C 0.535 177.897 177.300 0.103 0.000 1.153 34 P CA 0.576 63.727 63.100 0.086 0.000 0.777 34 P CB 0.552 32.292 31.700 0.067 0.000 0.794 35 E N -0.383 119.866 120.200 0.081 0.000 2.476 35 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 35 E C 1.907 178.571 176.600 0.107 0.000 1.064 35 E CA -0.101 56.355 56.400 0.093 0.000 0.866 35 E CB -0.251 29.486 29.700 0.061 0.000 0.952 35 E HN 0.303 nan 8.360 nan 0.000 0.492 36 R N 0.093 120.636 120.500 0.071 0.000 2.080 36 R HA -0.181 4.159 4.340 -0.001 0.000 0.236 36 R C 2.118 178.486 176.300 0.114 0.000 1.137 36 R CA 1.436 57.531 56.100 -0.008 0.000 0.943 36 R CB -0.379 29.628 30.300 -0.488 0.000 0.846 36 R HN 0.165 nan 8.270 nan 0.000 0.431 37 F N 1.935 121.924 119.950 0.065 0.000 2.095 37 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 37 F C 1.786 177.621 175.800 0.058 0.000 1.104 37 F CA 1.869 59.930 58.000 0.102 0.000 1.232 37 F CB -0.432 38.653 39.000 0.142 0.000 0.987 37 F HN 0.102 nan 8.300 nan 0.000 0.475 38 N N 0.844 119.549 118.700 0.009 0.000 2.149 38 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 38 N C 1.270 176.668 175.510 -0.186 0.000 1.019 38 N CA 1.483 54.464 53.050 -0.116 0.000 0.857 38 N CB -0.643 37.874 38.487 0.050 0.000 0.997 38 N HN 0.405 nan 8.380 nan 0.000 0.426 39 N N -0.472 118.160 118.700 -0.114 0.000 2.424 39 N HA 0.030 4.770 4.740 -0.001 0.000 0.178 39 N C -0.169 175.026 175.510 -0.524 0.000 1.060 39 N CA 0.330 53.235 53.050 -0.242 0.000 0.901 39 N CB 0.112 38.490 38.487 -0.182 0.000 0.979 39 N HN 0.188 nan 8.380 nan 0.000 0.451 40 F N 0.323 120.002 119.950 -0.450 0.000 2.818 40 F HA 0.312 4.839 4.527 0.001 0.000 0.369 40 F C 0.241 175.257 175.800 -1.307 0.000 1.327 40 F CA -0.669 56.796 58.000 -0.893 0.000 1.211 40 F CB 0.258 38.851 39.000 -0.679 0.000 1.036 40 F HN -0.213 nan 8.300 nan 0.000 0.510 41 S N -0.103 115.196 115.700 -0.669 0.000 2.570 41 S HA 0.848 5.317 4.470 -0.001 0.000 0.270 41 S C -1.324 173.210 174.600 -0.110 0.000 1.149 41 S CA -0.812 57.138 58.200 -0.417 0.000 0.837 41 S CB 2.070 64.849 63.200 -0.703 0.000 1.124 41 S HN 0.114 nan 8.310 nan 0.000 0.465 42 L N 2.327 123.593 121.223 0.071 0.000 2.372 42 L HA 0.542 4.881 4.340 -0.001 0.000 0.274 42 L C -0.632 176.304 176.870 0.111 0.000 0.988 42 L CA -0.726 54.181 54.840 0.111 0.000 0.833 42 L CB 1.805 43.977 42.059 0.188 0.000 1.236 42 L HN 0.734 nan 8.230 nan 0.000 0.410 43 N N 4.989 123.753 118.700 0.105 0.000 2.589 43 N HA 0.347 5.087 4.740 -0.001 0.000 0.232 43 N C -1.058 174.541 175.510 0.149 0.000 1.015 43 N CA -0.300 52.845 53.050 0.159 0.000 0.931 43 N CB 0.654 39.252 38.487 0.185 0.000 1.150 43 N HN 0.526 nan 8.380 nan 0.000 0.512 44 L N 2.473 123.762 121.223 0.110 0.000 2.281 44 L HA 0.293 4.632 4.340 -0.001 0.000 0.285 44 L C 0.596 177.355 176.870 -0.185 0.000 1.074 44 L CA -0.691 54.183 54.840 0.056 0.000 0.817 44 L CB 0.537 42.639 42.059 0.072 0.000 1.168 44 L HN 0.371 nan 8.230 nan 0.000 0.434 45 N N 1.631 120.183 118.700 -0.247 0.000 2.439 45 N HA 0.095 4.835 4.740 -0.001 0.000 0.249 45 N C 0.823 176.117 175.510 -0.360 0.000 1.003 45 N CA -0.311 52.374 53.050 -0.609 0.000 0.942 45 N CB 1.323 39.514 38.487 -0.494 0.000 1.115 45 N HN 0.652 nan 8.380 nan 0.000 0.505 46 T N 0.136 114.311 114.554 -0.632 0.000 3.129 46 T HA 0.072 4.422 4.350 -0.001 0.000 0.251 46 T C 0.856 175.289 174.700 -0.445 0.000 1.117 46 T CA 0.253 61.791 62.100 -0.937 0.000 1.034 46 T CB -0.419 67.832 68.868 -1.030 0.000 0.968 46 T HN 0.751 nan 8.240 nan 0.000 0.526 47 N N 0.556 119.036 118.700 -0.366 0.000 2.936 47 N HA -0.213 4.527 4.740 -0.001 0.000 0.236 47 N C -0.686 174.350 175.510 -0.789 0.000 0.930 47 N CA 1.219 54.007 53.050 -0.437 0.000 0.966 47 N CB -0.904 37.374 38.487 -0.348 0.000 1.090 47 N HN 0.662 nan 8.380 nan 0.000 0.592 48 H N -0.639 118.146 119.070 -0.475 0.000 2.651 48 H HA 0.428 4.983 4.556 -0.001 0.000 0.241 48 H C 0.863 176.013 175.328 -0.296 0.000 1.225 48 H CA 0.687 56.414 56.048 -0.534 0.000 0.942 48 H CB 0.685 29.721 29.762 -1.210 0.000 1.996 48 H HN 0.497 nan 8.280 nan 0.000 0.600 49 G N 0.538 109.281 108.800 -0.095 0.000 2.484 49 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.685 49 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.685 49 G C -1.341 173.579 174.900 0.032 0.000 1.294 49 G CA -1.029 44.102 45.100 0.052 0.000 0.879 49 G HN 0.394 nan 8.290 nan 0.000 0.646 50 H N -0.638 118.427 119.070 -0.009 0.000 2.479 50 H HA 0.623 5.179 4.556 -0.001 0.000 0.335 50 H C -0.120 175.247 175.328 0.064 0.000 1.142 50 H CA -0.330 55.718 56.048 -0.000 0.000 1.234 50 H CB 1.939 31.717 29.762 0.027 0.000 1.503 50 H HN 0.373 nan 8.280 nan 0.000 0.510 51 I N 3.737 124.386 120.570 0.133 0.000 2.411 51 I HA 0.044 4.213 4.170 -0.001 0.000 0.284 51 I C -0.781 175.449 176.117 0.189 0.000 1.012 51 I CA -0.677 60.734 61.300 0.184 0.000 1.119 51 I CB 1.683 39.739 38.000 0.094 0.000 1.261 51 I HN 0.144 nan 8.210 nan 0.000 0.448 52 L N 8.776 130.138 121.223 0.232 0.000 2.257 52 L HA 0.448 4.787 4.340 -0.001 0.000 0.290 52 L C -0.537 176.479 176.870 0.243 0.000 1.044 52 L CA -0.141 54.834 54.840 0.225 0.000 0.810 52 L CB 1.255 43.457 42.059 0.239 0.000 1.193 52 L HN 0.325 nan 8.230 nan 0.000 0.425 53 V N 4.929 124.977 119.914 0.222 0.000 2.288 53 V HA 0.270 4.389 4.120 -0.001 0.000 0.266 53 V C -0.384 175.883 176.094 0.289 0.000 1.048 53 V CA -0.592 61.864 62.300 0.259 0.000 0.842 53 V CB 0.816 32.775 31.823 0.225 0.000 1.064 53 V HN 0.711 nan 8.190 nan 0.000 0.472 54 D N 4.212 124.786 120.400 0.289 0.000 2.396 54 D HA 0.204 4.844 4.640 -0.001 0.000 0.225 54 D C 0.249 176.719 176.300 0.283 0.000 1.121 54 D CA -0.486 53.654 54.000 0.235 0.000 0.853 54 D CB 0.860 41.867 40.800 0.345 0.000 1.043 54 D HN 0.638 nan 8.370 nan 0.000 0.500 55 Y N 1.448 121.864 120.300 0.194 0.000 2.607 55 Y HA 0.228 4.777 4.550 -0.001 0.000 0.266 55 Y C 1.577 177.613 175.900 0.226 0.000 1.178 55 Y CA -0.208 58.020 58.100 0.213 0.000 1.226 55 Y CB -0.340 38.237 38.460 0.195 0.000 1.144 55 Y HN 0.218 nan 8.280 nan 0.000 0.528 56 S N 0.416 116.146 115.700 0.049 0.000 2.428 56 S HA -0.071 4.398 4.470 -0.001 0.000 0.230 56 S C 1.107 175.823 174.600 0.193 0.000 1.014 56 S CA 0.383 58.594 58.200 0.020 0.000 0.957 56 S CB -0.314 62.967 63.200 0.134 0.000 0.784 56 S HN 0.513 nan 8.310 nan 0.000 0.499 57 K N 1.756 122.342 120.400 0.310 0.000 2.745 57 K HA 0.258 4.577 4.320 -0.001 0.000 0.223 57 K C -0.688 176.053 176.600 0.234 0.000 1.057 57 K CA -0.110 56.357 56.287 0.300 0.000 1.217 57 K CB -0.385 32.190 32.500 0.125 0.000 0.993 57 K HN 0.456 nan 8.250 nan 0.000 0.478 58 N N 0.289 119.132 118.700 0.238 0.000 2.443 58 N HA 0.260 5.000 4.740 -0.001 0.000 0.293 58 N C -0.550 175.125 175.510 0.275 0.000 1.159 58 N CA -0.619 52.628 53.050 0.328 0.000 0.904 58 N CB 1.387 40.120 38.487 0.410 0.000 1.214 58 N HN -0.014 nan 8.380 nan 0.000 0.513 59 L N 2.199 123.682 121.223 0.433 0.000 2.511 59 L HA 0.206 4.545 4.340 -0.001 0.000 0.239 59 L C -0.657 176.480 176.870 0.444 0.000 1.400 59 L CA -0.352 54.751 54.840 0.439 0.000 1.226 59 L CB -1.018 41.360 42.059 0.532 0.000 1.475 59 L HN 0.289 nan 8.230 nan 0.000 0.428 60 V N -2.120 117.877 119.914 0.140 0.000 2.925 60 V HA 0.815 4.935 4.120 -0.001 0.000 0.311 60 V C -0.035 175.995 176.094 -0.106 0.000 1.104 60 V CA -0.621 61.644 62.300 -0.058 0.000 0.954 60 V CB 1.844 33.595 31.823 -0.121 0.000 1.022 60 V HN 0.297 nan 8.190 nan 0.000 0.427 61 S N 2.079 117.726 115.700 -0.087 0.000 2.767 61 S HA 0.503 4.972 4.470 -0.001 0.000 0.300 61 S C 0.846 175.525 174.600 0.133 0.000 1.123 61 S CA -0.165 58.038 58.200 0.004 0.000 0.992 61 S CB 1.785 65.005 63.200 0.032 0.000 1.138 61 S HN 1.013 nan 8.310 nan 0.000 0.550 62 K N 0.445 120.985 120.400 0.234 0.000 2.074 62 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 62 K C 2.035 178.587 176.600 -0.079 0.000 1.048 62 K CA 2.095 58.434 56.287 0.086 0.000 0.926 62 K CB -0.419 32.108 32.500 0.046 0.000 0.713 62 K HN 0.779 nan 8.250 nan 0.000 0.444 63 E N 0.169 120.297 120.200 -0.121 0.000 2.077 63 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 63 E C 1.740 178.075 176.600 -0.442 0.000 0.989 63 E CA 1.464 57.723 56.400 -0.235 0.000 0.800 63 E CB -0.022 29.567 29.700 -0.185 0.000 0.746 63 E HN 0.145 nan 8.360 nan 0.000 0.452 64 V N 0.614 120.172 119.914 -0.593 0.000 2.295 64 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 64 V C 2.394 178.161 176.094 -0.544 0.000 1.049 64 V CA 1.825 63.640 62.300 -0.808 0.000 1.024 64 V CB -0.499 30.707 31.823 -1.029 0.000 0.648 64 V HN 0.395 nan 8.190 nan 0.000 0.447 65 M N -0.509 118.891 119.600 -0.334 0.000 2.117 65 M HA -0.197 4.283 4.480 -0.001 0.000 0.262 65 M C 2.227 178.398 176.300 -0.215 0.000 1.065 65 M CA 1.619 56.783 55.300 -0.228 0.000 1.114 65 M CB -1.309 31.230 32.600 -0.102 0.000 1.361 65 M HN 0.430 nan 8.290 nan 0.000 0.408 66 Q N -0.569 119.107 119.800 -0.207 0.000 2.050 66 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 66 Q C 2.163 178.060 176.000 -0.171 0.000 0.980 66 Q CA 1.444 57.145 55.803 -0.170 0.000 0.840 66 Q CB -0.174 28.474 28.738 -0.149 0.000 0.898 66 Q HN 0.504 nan 8.270 nan 0.000 0.424 67 M N 0.095 119.559 119.600 -0.228 0.000 2.117 67 M HA -0.181 4.299 4.480 -0.001 0.000 0.262 67 M C 2.113 178.323 176.300 -0.151 0.000 1.065 67 M CA 1.304 56.488 55.300 -0.194 0.000 1.114 67 M CB -0.210 32.228 32.600 -0.270 0.000 1.361 67 M HN 0.239 nan 8.290 nan 0.000 0.408 68 L N -0.789 120.317 121.223 -0.196 0.000 2.056 68 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 68 L C 2.403 179.211 176.870 -0.104 0.000 1.078 68 L CA 0.852 55.609 54.840 -0.139 0.000 0.749 68 L CB -0.588 41.356 42.059 -0.192 0.000 0.901 68 L HN 0.104 nan 8.230 nan 0.000 0.433 69 V N -0.235 119.607 119.914 -0.120 0.000 2.343 69 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 69 V C 2.349 178.397 176.094 -0.077 0.000 1.051 69 V CA 1.736 63.977 62.300 -0.098 0.000 1.036 69 V CB -0.446 31.313 31.823 -0.107 0.000 0.654 69 V HN 0.451 nan 8.190 nan 0.000 0.451 70 E N -0.295 119.859 120.200 -0.076 0.000 2.110 70 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 70 E C 2.117 178.696 176.600 -0.035 0.000 0.988 70 E CA 1.373 57.740 56.400 -0.055 0.000 0.804 70 E CB -0.208 29.460 29.700 -0.054 0.000 0.745 70 E HN 0.429 nan 8.360 nan 0.000 0.458 71 L N 0.866 122.074 121.223 -0.026 0.000 2.056 71 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 71 L C 2.190 179.046 176.870 -0.022 0.000 1.078 71 L CA 1.952 56.794 54.840 0.003 0.000 0.749 71 L CB -0.616 41.472 42.059 0.048 0.000 0.901 71 L HN 0.025 nan 8.230 nan 0.000 0.433 72 A N -0.458 122.336 122.820 -0.043 0.000 1.908 72 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 72 A C 2.330 179.888 177.584 -0.044 0.000 1.181 72 A CA 2.116 54.122 52.037 -0.052 0.000 0.627 72 A CB -0.537 18.431 19.000 -0.052 0.000 0.818 72 A HN 0.528 nan 8.150 nan 0.000 0.445 73 K N 0.144 120.518 120.400 -0.044 0.000 2.026 73 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 73 K C 2.256 178.836 176.600 -0.033 0.000 1.048 73 K CA 1.691 57.953 56.287 -0.042 0.000 0.929 73 K CB -0.268 32.203 32.500 -0.048 0.000 0.713 73 K HN 0.641 nan 8.250 nan 0.000 0.439 74 S N 0.484 116.169 115.700 -0.025 0.000 2.561 74 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 74 S C 1.525 176.116 174.600 -0.015 0.000 0.977 74 S CA 0.295 58.486 58.200 -0.015 0.000 0.926 74 S CB 0.107 63.305 63.200 -0.003 0.000 0.769 74 S HN 0.118 nan 8.310 nan 0.000 0.533 75 R N 0.606 121.090 120.500 -0.027 0.000 2.334 75 R HA 0.282 4.622 4.340 -0.001 0.000 0.216 75 R C 1.429 177.708 176.300 -0.034 0.000 0.905 75 R CA 0.553 56.631 56.100 -0.036 0.000 1.064 75 R CB -0.374 29.889 30.300 -0.062 0.000 1.046 75 R HN 0.625 nan 8.270 nan 0.000 0.508 76 G N 0.583 109.367 108.800 -0.027 0.000 2.132 76 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.228 76 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.228 76 G C 0.882 175.779 174.900 -0.005 0.000 1.000 76 G CA 0.334 45.424 45.100 -0.016 0.000 0.693 76 G HN 0.162 nan 8.290 nan 0.000 0.515 77 V N 0.171 120.078 119.914 -0.013 0.000 2.332 77 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 77 V C 2.661 178.784 176.094 0.048 0.000 1.055 77 V CA 2.901 65.216 62.300 0.025 0.000 1.038 77 V CB -0.405 31.431 31.823 0.022 0.000 0.651 77 V HN 0.666 nan 8.190 nan 0.000 0.450 78 E N 0.173 120.358 120.200 -0.025 0.000 2.051 78 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 78 E C 2.335 178.892 176.600 -0.073 0.000 0.991 78 E CA 1.338 57.684 56.400 -0.090 0.000 0.799 78 E CB -0.332 29.299 29.700 -0.115 0.000 0.748 78 E HN 0.608 nan 8.360 nan 0.000 0.449 79 A N 1.596 124.397 122.820 -0.031 0.000 1.898 79 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 79 A C 2.411 180.022 177.584 0.045 0.000 1.181 79 A CA 1.589 53.618 52.037 -0.014 0.000 0.620 79 A CB -0.578 18.416 19.000 -0.009 0.000 0.819 79 A HN 0.281 nan 8.150 nan 0.000 0.442 80 A N -0.166 122.721 122.820 0.111 0.000 1.902 80 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 80 A C 2.269 180.105 177.584 0.421 0.000 1.181 80 A CA 1.751 53.941 52.037 0.255 0.000 0.623 80 A CB -0.550 18.588 19.000 0.230 0.000 0.818 80 A HN 0.561 nan 8.150 nan 0.000 0.443 81 R N -0.239 120.472 120.500 0.350 0.000 2.083 81 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 81 R C 1.408 177.694 176.300 -0.025 0.000 1.137 81 R CA 2.110 58.274 56.100 0.105 0.000 0.951 81 R CB -0.505 29.629 30.300 -0.277 0.000 0.851 81 R HN 0.434 nan 8.270 nan 0.000 0.434 82 D N 0.119 120.458 120.400 -0.102 0.000 2.144 82 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 82 D C 1.562 177.854 176.300 -0.012 0.000 0.984 82 D CA 1.383 55.313 54.000 -0.116 0.000 0.834 82 D CB -0.500 40.217 40.800 -0.139 0.000 0.955 82 D HN 0.464 nan 8.370 nan 0.000 0.465 83 N N 0.005 118.723 118.700 0.030 0.000 2.120 83 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 83 N C 1.888 177.407 175.510 0.015 0.000 1.024 83 N CA 0.729 53.801 53.050 0.037 0.000 0.852 83 N CB -0.109 38.425 38.487 0.080 0.000 1.003 83 N HN 0.120 nan 8.380 nan 0.000 0.424 84 M N 0.257 119.876 119.600 0.032 0.000 2.065 84 M HA -0.169 4.310 4.480 -0.001 0.000 0.259 84 M C 1.253 177.426 176.300 -0.212 0.000 1.069 84 M CA 1.742 56.964 55.300 -0.132 0.000 1.110 84 M CB -0.100 32.326 32.600 -0.291 0.000 1.328 84 M HN 0.046 nan 8.290 nan 0.000 0.405 85 F N 0.308 120.092 119.950 -0.277 0.000 2.293 85 F HA -0.121 4.406 4.527 -0.001 0.000 0.300 85 F C 2.711 178.370 175.800 -0.236 0.000 1.086 85 F CA 1.557 59.394 58.000 -0.272 0.000 1.375 85 F CB -0.473 38.366 39.000 -0.269 0.000 1.045 85 F HN 0.388 nan 8.300 nan 0.000 0.516 86 S N -1.168 114.511 115.700 -0.035 0.000 2.575 86 S HA 0.349 4.819 4.470 -0.001 0.000 0.215 86 S C 1.674 176.189 174.600 -0.141 0.000 0.966 86 S CA 0.379 58.530 58.200 -0.082 0.000 0.911 86 S CB 0.037 63.202 63.200 -0.059 0.000 0.780 86 S HN 0.521 nan 8.310 nan 0.000 0.514 87 G N 0.795 109.481 108.800 -0.191 0.000 2.141 87 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.231 87 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.231 87 G C 0.068 174.881 174.900 -0.146 0.000 0.984 87 G CA 0.004 44.961 45.100 -0.238 0.000 0.660 87 G HN 0.627 nan 8.290 nan 0.000 0.525 88 S N 0.170 115.817 115.700 -0.088 0.000 2.568 88 S HA 0.278 4.748 4.470 -0.001 0.000 0.282 88 S C 0.874 175.470 174.600 -0.007 0.000 1.338 88 S CA 0.079 58.262 58.200 -0.029 0.000 1.045 88 S CB 0.857 64.060 63.200 0.006 0.000 0.873 88 S HN 0.393 nan 8.310 nan 0.000 0.516 89 K N 2.456 122.878 120.400 0.036 0.000 2.480 89 K HA 0.118 4.437 4.320 -0.001 0.000 0.241 89 K C 1.074 177.753 176.600 0.133 0.000 1.261 89 K CA -0.022 56.309 56.287 0.073 0.000 1.193 89 K CB -0.651 31.902 32.500 0.089 0.000 1.598 89 K HN 0.622 nan 8.250 nan 0.000 0.278 90 I N -2.342 118.303 120.570 0.125 0.000 3.111 90 I HA -0.071 4.099 4.170 -0.001 0.000 0.272 90 I C 0.726 177.006 176.117 0.273 0.000 1.268 90 I CA 0.347 61.788 61.300 0.235 0.000 1.467 90 I CB -0.116 38.030 38.000 0.243 0.000 1.087 90 I HN 0.091 nan 8.210 nan 0.000 0.467 91 N N 1.819 120.616 118.700 0.163 0.000 2.671 91 N HA -0.042 4.697 4.740 -0.001 0.000 0.274 91 N C 0.615 176.186 175.510 0.101 0.000 1.188 91 N CA -0.278 52.842 53.050 0.117 0.000 1.065 91 N CB -0.105 38.466 38.487 0.140 0.000 1.415 91 N HN 0.541 nan 8.380 nan 0.000 0.511 92 Y N 0.439 120.865 120.300 0.210 0.000 2.395 92 Y HA 0.039 4.589 4.550 -0.001 0.000 0.293 92 Y C 2.134 178.146 175.900 0.185 0.000 1.123 92 Y CA 0.962 59.163 58.100 0.169 0.000 1.227 92 Y CB -1.031 37.511 38.460 0.138 0.000 1.012 92 Y HN 0.313 nan 8.280 nan 0.000 0.552 93 T N -2.035 112.635 114.554 0.193 0.000 2.985 93 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 93 T C 1.213 176.138 174.700 0.376 0.000 1.076 93 T CA 1.314 63.614 62.100 0.333 0.000 1.135 93 T CB -0.254 68.897 68.868 0.472 0.000 0.890 93 T HN 0.571 nan 8.240 nan 0.000 0.480 94 E N 0.562 120.938 120.200 0.294 0.000 2.498 94 E HA 0.126 4.475 4.350 -0.001 0.000 0.203 94 E C -0.149 176.569 176.600 0.195 0.000 1.013 94 E CA -0.005 56.553 56.400 0.262 0.000 0.927 94 E CB 0.219 30.018 29.700 0.166 0.000 1.012 94 E HN 0.390 nan 8.360 nan 0.000 0.482 95 D N 1.657 122.171 120.400 0.191 0.000 2.737 95 D HA -0.188 4.452 4.640 -0.001 0.000 0.238 95 D C -0.910 175.478 176.300 0.147 0.000 1.157 95 D CA 0.814 54.913 54.000 0.164 0.000 0.694 95 D CB -0.688 40.199 40.800 0.145 0.000 1.021 95 D HN 0.115 nan 8.370 nan 0.000 0.420 96 R N -0.214 120.375 120.500 0.147 0.000 2.807 96 R HA 0.832 5.171 4.340 -0.001 0.000 0.276 96 R C 0.148 176.522 176.300 0.124 0.000 0.979 96 R CA -0.477 55.715 56.100 0.154 0.000 0.928 96 R CB 1.620 32.018 30.300 0.164 0.000 1.191 96 R HN 0.158 nan 8.270 nan 0.000 0.471 97 A N 1.295 124.193 122.820 0.130 0.000 2.366 97 A HA 0.391 4.711 4.320 -0.001 0.000 0.250 97 A C -0.323 177.276 177.584 0.026 0.000 1.099 97 A CA -0.209 51.843 52.037 0.024 0.000 0.794 97 A CB 0.585 19.526 19.000 -0.099 0.000 1.056 97 A HN 0.380 nan 8.150 nan 0.000 0.499 98 V N 1.475 121.291 119.914 -0.165 0.000 2.385 98 V HA 0.296 4.415 4.120 -0.001 0.000 0.277 98 V C -0.301 175.541 176.094 -0.421 0.000 1.012 98 V CA 0.133 62.244 62.300 -0.316 0.000 0.832 98 V CB 0.524 31.883 31.823 -0.772 0.000 1.028 98 V HN 0.706 nan 8.190 nan 0.000 0.436 99 L N 4.702 125.819 121.223 -0.177 0.000 3.193 99 L HA 0.298 4.638 4.340 -0.001 0.000 0.305 99 L C 1.849 178.684 176.870 -0.058 0.000 1.299 99 L CA -0.265 54.375 54.840 -0.334 0.000 0.904 99 L CB 0.174 41.813 42.059 -0.699 0.000 1.331 99 L HN 0.799 nan 8.230 nan 0.000 0.588 100 H N -0.572 118.514 119.070 0.027 0.000 2.457 100 H HA -0.115 4.441 4.556 -0.001 0.000 0.297 100 H C 1.945 177.199 175.328 -0.123 0.000 1.092 100 H CA 1.684 57.781 56.048 0.081 0.000 1.309 100 H CB -0.644 29.197 29.762 0.132 0.000 1.382 100 H HN 0.436 nan 8.280 nan 0.000 0.535 101 V N -0.382 119.242 119.914 -0.484 0.000 2.594 101 V HA -0.020 4.100 4.120 -0.001 0.000 0.253 101 V C 2.800 178.736 176.094 -0.263 0.000 1.069 101 V CA 1.311 63.349 62.300 -0.438 0.000 1.082 101 V CB -1.154 30.174 31.823 -0.824 0.000 0.680 101 V HN 0.486 nan 8.190 nan 0.000 0.469 102 A N 0.831 123.499 122.820 -0.254 0.000 1.969 102 A HA 0.034 4.353 4.320 -0.001 0.000 0.218 102 A C 2.196 179.777 177.584 -0.005 0.000 1.169 102 A CA 1.863 53.794 52.037 -0.178 0.000 0.635 102 A CB -0.632 18.153 19.000 -0.358 0.000 0.810 102 A HN 0.592 nan 8.150 nan 0.000 0.445 103 L N -0.291 121.011 121.223 0.131 0.000 2.131 103 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 103 L C 2.329 179.279 176.870 0.132 0.000 1.092 103 L CA 1.558 56.547 54.840 0.249 0.000 0.759 103 L CB -0.360 41.936 42.059 0.395 0.000 0.903 103 L HN 0.545 nan 8.230 nan 0.000 0.435 104 R N -0.633 119.868 120.500 0.003 0.000 2.586 104 R HA 0.096 4.435 4.340 -0.001 0.000 0.336 104 R C 0.149 176.376 176.300 -0.122 0.000 1.060 104 R CA -0.203 55.857 56.100 -0.065 0.000 1.079 104 R CB -0.737 29.462 30.300 -0.167 0.000 1.317 104 R HN 0.037 nan 8.270 nan 0.000 0.568 105 N N 2.320 120.947 118.700 -0.121 0.000 2.744 105 N HA 0.002 4.741 4.740 -0.001 0.000 0.290 105 N C 0.557 175.833 175.510 -0.388 0.000 1.206 105 N CA -0.157 52.758 53.050 -0.225 0.000 1.119 105 N CB 0.468 38.899 38.487 -0.094 0.000 1.449 105 N HN 0.063 nan 8.380 nan 0.000 0.514 106 R N 0.450 120.494 120.500 -0.760 0.000 2.193 106 R HA -0.084 4.256 4.340 -0.001 0.000 0.229 106 R C 1.793 177.931 176.300 -0.270 0.000 1.110 106 R CA 1.007 56.849 56.100 -0.429 0.000 0.988 106 R CB -1.048 29.053 30.300 -0.333 0.000 0.871 106 R HN 0.645 nan 8.270 nan 0.000 0.458 107 S N 0.835 116.353 115.700 -0.302 0.000 2.447 107 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 107 S C 0.710 175.287 174.600 -0.038 0.000 1.006 107 S CA 0.505 58.676 58.200 -0.049 0.000 0.957 107 S CB -0.172 63.078 63.200 0.083 0.000 0.773 107 S HN 0.278 nan 8.310 nan 0.000 0.507 108 N N 0.877 119.536 118.700 -0.069 0.000 2.753 108 N HA -0.143 4.597 4.740 -0.001 0.000 0.251 108 N C -0.081 175.411 175.510 -0.031 0.000 1.097 108 N CA 1.382 54.407 53.050 -0.042 0.000 0.786 108 N CB -2.360 36.115 38.487 -0.020 0.000 1.137 108 N HN 0.668 nan 8.380 nan 0.000 0.566 109 T N 1.672 116.213 114.554 -0.023 0.000 2.902 109 T HA 0.202 4.552 4.350 -0.001 0.000 0.301 109 T C -2.337 172.336 174.700 -0.045 0.000 1.012 109 T CA -0.776 61.311 62.100 -0.023 0.000 1.151 109 T CB 0.607 69.471 68.868 -0.007 0.000 0.946 109 T HN -0.043 nan 8.240 nan 0.000 0.542 110 P HA 0.190 nan 4.420 nan 0.000 0.262 110 P C -0.758 176.485 177.300 -0.096 0.000 1.182 110 P CA 0.332 63.389 63.100 -0.071 0.000 0.761 110 P CB 0.173 31.838 31.700 -0.059 0.000 0.795 111 I N 3.577 124.064 120.570 -0.139 0.000 2.439 111 I HA 0.281 4.451 4.170 -0.001 0.000 0.285 111 I C 0.326 176.308 176.117 -0.225 0.000 1.021 111 I CA -0.690 60.496 61.300 -0.191 0.000 1.091 111 I CB 1.623 39.469 38.000 -0.257 0.000 1.242 111 I HN 0.078 nan 8.210 nan 0.000 0.439 112 K N 5.326 125.613 120.400 -0.189 0.000 2.159 112 K HA 0.693 5.013 4.320 -0.001 0.000 0.266 112 K C -1.044 175.437 176.600 -0.199 0.000 0.975 112 K CA -0.705 55.481 56.287 -0.168 0.000 0.865 112 K CB 2.629 35.065 32.500 -0.107 0.000 1.087 112 K HN 0.257 nan 8.250 nan 0.000 0.446 113 V N 3.395 123.197 119.914 -0.188 0.000 2.444 113 V HA 0.088 4.207 4.120 -0.001 0.000 0.294 113 V C -0.471 175.592 176.094 -0.053 0.000 1.022 113 V CA -0.684 61.528 62.300 -0.146 0.000 0.850 113 V CB 1.486 33.190 31.823 -0.199 0.000 0.992 113 V HN 0.891 nan 8.190 nan 0.000 0.426 114 D N 4.213 124.597 120.400 -0.027 0.000 2.708 114 D HA -0.199 4.441 4.640 -0.001 0.000 0.236 114 D C 1.305 177.598 176.300 -0.011 0.000 1.146 114 D CA 1.544 55.543 54.000 -0.002 0.000 0.662 114 D CB -1.015 39.801 40.800 0.027 0.000 1.059 114 D HN 1.447 nan 8.370 nan 0.000 0.428 115 G N -0.447 108.335 108.800 -0.030 0.000 2.189 115 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.267 115 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.267 115 G C 0.294 175.173 174.900 -0.034 0.000 0.975 115 G CA 0.838 45.920 45.100 -0.030 0.000 0.644 115 G HN 0.482 nan 8.290 nan 0.000 0.537 116 K N 0.565 120.940 120.400 -0.041 0.000 2.323 116 K HA 0.335 4.655 4.320 -0.001 0.000 0.259 116 K C -0.928 175.627 176.600 -0.075 0.000 0.947 116 K CA -0.881 55.381 56.287 -0.041 0.000 0.819 116 K CB 1.204 33.695 32.500 -0.016 0.000 1.109 116 K HN 0.114 nan 8.250 nan 0.000 0.429 117 D N 2.591 122.946 120.400 -0.074 0.000 2.434 117 D HA -0.051 4.589 4.640 -0.001 0.000 0.252 117 D C 1.049 177.278 176.300 -0.118 0.000 1.185 117 D CA -0.019 53.920 54.000 -0.101 0.000 0.886 117 D CB 1.171 41.928 40.800 -0.072 0.000 1.148 117 D HN 0.296 nan 8.370 nan 0.000 0.483 118 V N 2.235 122.035 119.914 -0.190 0.000 3.306 118 V HA -0.073 4.047 4.120 -0.001 0.000 0.264 118 V C 1.916 177.897 176.094 -0.188 0.000 1.149 118 V CA 0.267 62.430 62.300 -0.227 0.000 1.143 118 V CB -0.366 31.213 31.823 -0.406 0.000 0.767 118 V HN 0.421 nan 8.190 nan 0.000 0.476 119 M N 0.855 120.374 119.600 -0.135 0.000 2.117 119 M HA 0.055 4.535 4.480 -0.001 0.000 0.262 119 M C 0.213 176.500 176.300 -0.022 0.000 1.065 119 M CA 1.369 56.624 55.300 -0.076 0.000 1.114 119 M CB -2.587 29.975 32.600 -0.063 0.000 1.361 119 M HN 0.326 nan 8.290 nan 0.000 0.408 120 P HA -0.157 nan 4.420 nan 0.000 0.216 120 P C 1.490 178.828 177.300 0.064 0.000 1.153 120 P CA 1.221 64.337 63.100 0.027 0.000 0.858 120 P CB -0.071 31.640 31.700 0.019 0.000 0.789 121 E N -0.682 119.541 120.200 0.039 0.000 2.107 121 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 121 E C 2.142 178.884 176.600 0.237 0.000 0.982 121 E CA 0.754 57.237 56.400 0.139 0.000 0.809 121 E CB -0.942 28.823 29.700 0.109 0.000 0.756 121 E HN 0.057 nan 8.360 nan 0.000 0.459 122 V N 2.642 122.576 119.914 0.033 0.000 2.252 122 V HA -0.282 3.838 4.120 -0.001 0.000 0.249 122 V C 1.960 178.237 176.094 0.306 0.000 1.056 122 V CA 1.887 64.321 62.300 0.224 0.000 1.022 122 V CB -0.508 31.387 31.823 0.120 0.000 0.641 122 V HN 0.227 nan 8.190 nan 0.000 0.445 123 N N -0.349 118.469 118.700 0.197 0.000 2.270 123 N HA -0.125 4.615 4.740 -0.001 0.000 0.181 123 N C 1.946 177.578 175.510 0.202 0.000 1.016 123 N CA 1.069 54.235 53.050 0.193 0.000 0.870 123 N CB -0.428 38.135 38.487 0.127 0.000 0.979 123 N HN 0.453 nan 8.380 nan 0.000 0.431 124 R N 0.941 121.559 120.500 0.198 0.000 2.073 124 R HA -0.056 4.283 4.340 -0.001 0.000 0.234 124 R C 1.792 178.220 176.300 0.214 0.000 1.134 124 R CA 1.138 57.346 56.100 0.181 0.000 0.952 124 R CB -0.141 30.261 30.300 0.170 0.000 0.850 124 R HN -0.031 nan 8.270 nan 0.000 0.433 125 V N 1.376 121.474 119.914 0.306 0.000 2.358 125 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 125 V C 2.381 178.672 176.094 0.329 0.000 1.047 125 V CA 1.523 64.013 62.300 0.318 0.000 1.035 125 V CB -0.377 31.677 31.823 0.386 0.000 0.658 125 V HN 0.332 nan 8.190 nan 0.000 0.452 126 L N -0.201 121.240 121.223 0.364 0.000 2.042 126 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 126 L C 2.391 179.392 176.870 0.218 0.000 1.076 126 L CA 1.610 56.709 54.840 0.432 0.000 0.749 126 L CB -0.733 41.637 42.059 0.518 0.000 0.893 126 L HN 0.331 nan 8.230 nan 0.000 0.432 127 D N -0.053 120.435 120.400 0.146 0.000 2.117 127 D HA -0.210 4.429 4.640 -0.001 0.000 0.197 127 D C 2.114 178.418 176.300 0.006 0.000 0.987 127 D CA 1.155 55.168 54.000 0.022 0.000 0.829 127 D CB -0.047 40.792 40.800 0.066 0.000 0.961 127 D HN 0.228 nan 8.370 nan 0.000 0.460 128 K N 0.042 120.508 120.400 0.109 0.000 2.057 128 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 128 K C 2.181 178.961 176.600 0.300 0.000 1.049 128 K CA 0.805 57.193 56.287 0.169 0.000 0.931 128 K CB -0.030 32.552 32.500 0.137 0.000 0.714 128 K HN 0.065 nan 8.250 nan 0.000 0.440 129 M N 0.708 120.464 119.600 0.260 0.000 2.086 129 M HA -0.194 4.286 4.480 -0.001 0.000 0.261 129 M C 2.341 178.596 176.300 -0.076 0.000 1.067 129 M CA 1.705 57.087 55.300 0.137 0.000 1.116 129 M CB -0.251 32.447 32.600 0.164 0.000 1.348 129 M HN 0.082 nan 8.290 nan 0.000 0.407 130 K N -0.211 119.850 120.400 -0.565 0.000 2.032 130 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 130 K C 2.225 178.675 176.600 -0.250 0.000 1.048 130 K CA 1.876 57.639 56.287 -0.872 0.000 0.927 130 K CB -0.195 31.559 32.500 -1.245 0.000 0.712 130 K HN 0.197 nan 8.250 nan 0.000 0.441 131 S N -0.174 115.473 115.700 -0.088 0.000 2.368 131 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 131 S C 1.777 176.456 174.600 0.131 0.000 1.030 131 S CA 1.155 59.379 58.200 0.039 0.000 0.999 131 S CB -0.473 62.778 63.200 0.086 0.000 0.844 131 S HN 0.456 nan 8.310 nan 0.000 0.459 132 F N 1.644 121.633 119.950 0.064 0.000 2.134 132 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 132 F C 2.501 178.281 175.800 -0.033 0.000 1.097 132 F CA 1.349 59.396 58.000 0.078 0.000 1.264 132 F CB -0.839 38.258 39.000 0.162 0.000 1.001 132 F HN 0.314 nan 8.300 nan 0.000 0.479 133 C N 0.316 119.622 119.300 0.010 0.000 2.429 133 C HA -0.190 4.270 4.460 -0.001 0.000 0.277 133 C C 2.820 177.752 174.990 -0.097 0.000 1.262 133 C CA 1.285 60.258 59.018 -0.074 0.000 1.733 133 C CB -1.117 26.650 27.740 0.043 0.000 2.010 133 C HN 0.563 nan 8.230 nan 0.000 0.483 134 Q N 1.091 120.860 119.800 -0.052 0.000 2.030 134 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 134 Q C 2.476 178.449 176.000 -0.044 0.000 0.986 134 Q CA 1.653 57.437 55.803 -0.031 0.000 0.843 134 Q CB -0.406 28.327 28.738 -0.008 0.000 0.904 134 Q HN 0.585 nan 8.270 nan 0.000 0.420 135 R N -0.333 120.138 120.500 -0.048 0.000 2.091 135 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 135 R C 2.408 178.676 176.300 -0.054 0.000 1.136 135 R CA 1.459 57.562 56.100 0.005 0.000 0.959 135 R CB -0.594 29.788 30.300 0.138 0.000 0.856 135 R HN 0.210 nan 8.270 nan 0.000 0.437 136 V N 0.669 120.407 119.914 -0.294 0.000 2.283 136 V HA -0.176 3.943 4.120 -0.001 0.000 0.243 136 V C 2.386 178.382 176.094 -0.164 0.000 1.039 136 V CA 1.560 63.654 62.300 -0.343 0.000 1.016 136 V CB -0.448 30.957 31.823 -0.697 0.000 0.650 136 V HN 0.281 nan 8.190 nan 0.000 0.449 137 R N 1.030 121.448 120.500 -0.136 0.000 2.120 137 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 137 R C 2.511 178.791 176.300 -0.033 0.000 1.123 137 R CA 1.596 57.656 56.100 -0.067 0.000 0.975 137 R CB -0.487 29.787 30.300 -0.043 0.000 0.866 137 R HN 0.685 nan 8.270 nan 0.000 0.446 138 S N -0.932 114.753 115.700 -0.026 0.000 2.453 138 S HA 0.026 4.495 4.470 -0.001 0.000 0.231 138 S C 1.581 176.183 174.600 0.005 0.000 1.005 138 S CA 0.760 58.958 58.200 -0.005 0.000 0.949 138 S CB 0.301 63.502 63.200 0.002 0.000 0.774 138 S HN 0.523 nan 8.310 nan 0.000 0.510 139 G N 0.931 109.736 108.800 0.008 0.000 2.175 139 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 139 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 139 G C 0.419 175.346 174.900 0.045 0.000 0.982 139 G CA 0.363 45.479 45.100 0.026 0.000 0.641 139 G HN 0.490 nan 8.290 nan 0.000 0.527 140 D N -0.859 119.570 120.400 0.048 0.000 2.144 140 D HA -0.014 4.625 4.640 -0.001 0.000 0.200 140 D C 1.157 177.502 176.300 0.075 0.000 0.978 140 D CA 0.457 54.485 54.000 0.047 0.000 0.833 140 D CB -0.064 40.759 40.800 0.038 0.000 0.961 140 D HN 0.512 nan 8.370 nan 0.000 0.470 141 W N 3.041 124.288 121.300 -0.088 0.000 2.529 141 W HA 0.105 4.765 4.660 -0.000 0.000 0.319 141 W C -0.245 176.228 176.519 -0.077 0.000 1.362 141 W CA -0.103 57.185 57.345 -0.095 0.000 1.348 141 W CB 0.240 29.592 29.460 -0.179 0.000 1.403 141 W HN -0.265 nan 8.180 nan 0.000 0.519 142 K N 4.633 125.002 120.400 -0.052 0.000 2.123 142 K HA 0.486 4.806 4.320 -0.001 0.000 0.259 142 K C 0.570 177.188 176.600 0.030 0.000 0.960 142 K CA -0.572 55.727 56.287 0.021 0.000 0.872 142 K CB 1.385 33.869 32.500 -0.028 0.000 1.079 142 K HN 0.584 nan 8.250 nan 0.000 0.440 143 G N 0.487 109.361 108.800 0.122 0.000 2.588 143 G HA2 0.042 4.002 3.960 -0.001 0.000 0.278 143 G HA3 0.042 4.002 3.960 -0.001 0.000 0.278 143 G C 0.706 175.809 174.900 0.338 0.000 1.307 143 G CA -0.218 45.019 45.100 0.228 0.000 1.016 143 G HN 0.740 nan 8.290 nan 0.000 0.503 144 Y N -1.991 118.676 120.300 0.610 0.000 2.483 144 Y HA -0.018 4.532 4.550 -0.001 0.000 0.291 144 Y C 2.243 178.248 175.900 0.176 0.000 1.143 144 Y CA 1.439 59.754 58.100 0.358 0.000 1.289 144 Y CB -0.394 38.303 38.460 0.396 0.000 0.983 144 Y HN 0.344 nan 8.280 nan 0.000 0.556 145 T N -3.581 110.735 114.554 -0.397 0.000 3.105 145 T HA 0.478 4.827 4.350 -0.001 0.000 0.253 145 T C 1.434 176.062 174.700 -0.119 0.000 1.047 145 T CA 0.141 62.047 62.100 -0.323 0.000 0.944 145 T CB -0.097 68.492 68.868 -0.465 0.000 1.016 145 T HN 0.863 nan 8.240 nan 0.000 0.544 146 G N 1.291 110.065 108.800 -0.044 0.000 2.132 146 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.234 146 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.234 146 G C -0.158 174.740 174.900 -0.004 0.000 0.989 146 G CA -0.089 45.001 45.100 -0.017 0.000 0.676 146 G HN 0.655 nan 8.290 nan 0.000 0.522 147 K N 0.714 121.120 120.400 0.009 0.000 2.098 147 K HA 0.608 4.927 4.320 -0.001 0.000 0.258 147 K C 0.556 177.194 176.600 0.063 0.000 0.973 147 K CA -0.466 55.838 56.287 0.028 0.000 0.898 147 K CB 1.236 33.749 32.500 0.022 0.000 1.057 147 K HN 0.129 nan 8.250 nan 0.000 0.447 148 S N 1.719 117.452 115.700 0.055 0.000 2.573 148 S HA 0.114 4.583 4.470 -0.001 0.000 0.277 148 S C 0.450 175.095 174.600 0.074 0.000 1.346 148 S CA -0.517 57.723 58.200 0.066 0.000 1.034 148 S CB 0.268 63.493 63.200 0.042 0.000 0.879 148 S HN 0.304 nan 8.310 nan 0.000 0.528 149 I N 3.033 123.642 120.570 0.065 0.000 2.496 149 I HA 0.100 4.269 4.170 -0.001 0.000 0.285 149 I C 1.663 177.792 176.117 0.020 0.000 1.080 149 I CA 0.286 61.608 61.300 0.037 0.000 1.404 149 I CB 0.513 38.486 38.000 -0.045 0.000 1.403 149 I HN 0.879 nan 8.210 nan 0.000 0.539 150 T N 0.364 114.942 114.554 0.039 0.000 2.971 150 T HA 0.246 4.596 4.350 -0.001 0.000 0.252 150 T C 0.359 175.100 174.700 0.068 0.000 1.022 150 T CA -0.114 62.018 62.100 0.052 0.000 0.980 150 T CB 0.560 69.472 68.868 0.073 0.000 1.044 150 T HN 0.501 nan 8.240 nan 0.000 0.501 151 D N 1.230 121.655 120.400 0.041 0.000 2.896 151 D HA 0.427 5.066 4.640 -0.001 0.000 0.241 151 D C -1.070 175.183 176.300 -0.077 0.000 1.188 151 D CA -0.494 53.545 54.000 0.064 0.000 0.879 151 D CB 2.467 43.303 40.800 0.059 0.000 1.553 151 D HN 0.111 nan 8.370 nan 0.000 0.515 152 I N 2.563 123.096 120.570 -0.061 0.000 2.404 152 I HA 0.402 4.571 4.170 -0.001 0.000 0.293 152 I C -0.162 175.809 176.117 -0.243 0.000 0.992 152 I CA -0.680 60.498 61.300 -0.202 0.000 1.149 152 I CB 1.535 39.423 38.000 -0.186 0.000 1.315 152 I HN 0.257 nan 8.210 nan 0.000 0.446 153 I N 5.329 125.655 120.570 -0.406 0.000 2.411 153 I HA 0.256 4.425 4.170 -0.001 0.000 0.284 153 I C 0.127 176.075 176.117 -0.282 0.000 1.012 153 I CA -0.339 60.736 61.300 -0.375 0.000 1.119 153 I CB 1.063 38.747 38.000 -0.527 0.000 1.261 153 I HN 0.433 nan 8.210 nan 0.000 0.448 154 N N 6.573 125.047 118.700 -0.377 0.000 2.430 154 N HA 0.496 5.235 4.740 -0.001 0.000 0.265 154 N C -1.019 174.437 175.510 -0.091 0.000 1.100 154 N CA -0.086 52.819 53.050 -0.241 0.000 0.961 154 N CB 0.697 38.993 38.487 -0.318 0.000 1.075 154 N HN 0.473 nan 8.380 nan 0.000 0.478 155 I N 2.844 123.399 120.570 -0.025 0.000 2.355 155 I HA 0.623 4.792 4.170 -0.001 0.000 0.288 155 I C 0.617 176.718 176.117 -0.027 0.000 0.999 155 I CA -0.527 60.763 61.300 -0.017 0.000 1.163 155 I CB 1.433 39.428 38.000 -0.008 0.000 1.316 155 I HN 0.622 nan 8.210 nan 0.000 0.454 156 G N 6.027 114.821 108.800 -0.010 0.000 2.368 156 G HA2 0.547 4.506 3.960 -0.001 0.000 0.293 156 G HA3 0.547 4.506 3.960 -0.001 0.000 0.293 156 G C -2.126 172.777 174.900 0.006 0.000 1.467 156 G CA -0.484 44.608 45.100 -0.015 0.000 0.804 156 G HN 0.498 nan 8.290 nan 0.000 0.535 157 I N -0.156 120.408 120.570 -0.010 0.000 2.969 157 I HA 0.665 4.835 4.170 -0.001 0.000 0.307 157 I C 1.083 177.183 176.117 -0.028 0.000 1.149 157 I CA 0.786 62.082 61.300 -0.008 0.000 1.008 157 I CB 2.030 40.024 38.000 -0.010 0.000 1.232 157 I HN 1.952 nan 8.210 nan 0.000 0.435 158 G N 3.736 112.509 108.800 -0.044 0.000 2.596 158 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.304 158 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.304 158 G C 0.912 175.753 174.900 -0.098 0.000 1.189 158 G CA 0.469 45.522 45.100 -0.079 0.000 0.986 158 G HN 1.303 nan 8.290 nan 0.000 0.548 159 G N -0.566 108.175 108.800 -0.099 0.000 2.498 159 G HA2 0.154 4.114 3.960 -0.001 0.000 0.219 159 G HA3 0.154 4.114 3.960 -0.001 0.000 0.219 159 G C 1.717 176.574 174.900 -0.071 0.000 1.119 159 G CA 1.888 46.924 45.100 -0.107 0.000 0.766 159 G HN 1.176 nan 8.290 nan 0.000 0.552 160 S N -0.576 115.100 115.700 -0.039 0.000 2.605 160 S HA 0.159 4.629 4.470 -0.001 0.000 0.217 160 S C 1.135 175.733 174.600 -0.004 0.000 0.958 160 S CA 0.694 58.881 58.200 -0.021 0.000 0.919 160 S CB 0.268 63.476 63.200 0.012 0.000 0.780 160 S HN 0.647 nan 8.310 nan 0.000 0.507 161 D N 0.372 120.757 120.400 -0.025 0.000 2.760 161 D HA 0.174 4.814 4.640 -0.001 0.000 0.285 161 D C 1.547 177.767 176.300 -0.133 0.000 1.178 161 D CA -0.089 53.904 54.000 -0.012 0.000 1.031 161 D CB -0.363 40.445 40.800 0.013 0.000 1.544 161 D HN 0.147 nan 8.370 nan 0.000 0.468 162 L N 0.687 121.840 121.223 -0.118 0.000 2.046 162 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 162 L C 2.508 179.319 176.870 -0.099 0.000 1.077 162 L CA 1.604 56.373 54.840 -0.119 0.000 0.747 162 L CB -0.688 41.310 42.059 -0.101 0.000 0.896 162 L HN 0.255 nan 8.230 nan 0.000 0.432 163 G N 0.466 109.243 108.800 -0.039 0.000 2.453 163 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.215 163 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.215 163 G C -0.708 173.979 174.900 -0.355 0.000 1.201 163 G CA 0.693 45.651 45.100 -0.236 0.000 0.784 163 G HN 0.294 nan 8.290 nan 0.000 0.545 164 P HA -0.087 nan 4.420 nan 0.000 0.216 164 P C 2.026 179.030 177.300 -0.493 0.000 1.153 164 P CA 0.636 63.622 63.100 -0.190 0.000 0.858 164 P CB -0.086 31.666 31.700 0.088 0.000 0.789 165 L N -1.256 119.386 121.223 -0.968 0.000 1.994 165 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 165 L C 2.254 178.774 176.870 -0.583 0.000 1.071 165 L CA 2.009 56.080 54.840 -1.281 0.000 0.745 165 L CB -1.391 40.004 42.059 -1.107 0.000 0.892 165 L HN -0.086 nan 8.230 nan 0.000 0.431 166 M N -1.123 118.213 119.600 -0.439 0.000 2.108 166 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 166 M C 2.116 178.267 176.300 -0.249 0.000 1.066 166 M CA 2.132 57.237 55.300 -0.325 0.000 1.107 166 M CB -0.460 31.929 32.600 -0.353 0.000 1.356 166 M HN 0.213 nan 8.290 nan 0.000 0.406 167 V N 0.651 120.393 119.914 -0.287 0.000 2.379 167 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 167 V C 2.598 178.642 176.094 -0.082 0.000 1.044 167 V CA 2.154 64.338 62.300 -0.193 0.000 1.036 167 V CB -1.409 30.270 31.823 -0.239 0.000 0.664 167 V HN 0.675 nan 8.190 nan 0.000 0.453 168 T N -2.235 112.283 114.554 -0.061 0.000 2.833 168 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 168 T C 1.716 176.457 174.700 0.068 0.000 1.054 168 T CA 1.266 63.407 62.100 0.070 0.000 1.135 168 T CB -0.268 68.652 68.868 0.086 0.000 0.869 168 T HN 0.396 nan 8.240 nan 0.000 0.466 169 E N 1.845 122.046 120.200 0.001 0.000 2.047 169 E HA 0.025 4.375 4.350 -0.001 0.000 0.191 169 E C 2.648 179.325 176.600 0.128 0.000 0.987 169 E CA 1.386 57.846 56.400 0.099 0.000 0.799 169 E CB -0.732 29.006 29.700 0.062 0.000 0.752 169 E HN 0.686 nan 8.360 nan 0.000 0.449 170 A N 0.688 123.542 122.820 0.057 0.000 2.015 170 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 170 A C 1.993 179.531 177.584 -0.077 0.000 1.163 170 A CA 0.821 52.895 52.037 0.062 0.000 0.646 170 A CB -0.251 18.777 19.000 0.046 0.000 0.806 170 A HN 0.169 nan 8.150 nan 0.000 0.448 171 L N -1.134 120.053 121.223 -0.061 0.000 2.872 171 L HA 0.148 4.488 4.340 -0.001 0.000 0.245 171 L C 1.667 178.508 176.870 -0.048 0.000 1.211 171 L CA -0.221 54.617 54.840 -0.004 0.000 1.013 171 L CB 0.171 42.232 42.059 0.003 0.000 1.326 171 L HN 0.154 nan 8.230 nan 0.000 0.525 172 K N 1.978 122.245 120.400 -0.221 0.000 2.089 172 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 172 K C -0.745 175.711 176.600 -0.240 0.000 1.048 172 K CA 1.911 58.103 56.287 -0.158 0.000 0.926 172 K CB -0.999 31.459 32.500 -0.070 0.000 0.714 172 K HN 0.133 nan 8.250 nan 0.000 0.448 173 P HA -0.109 nan 4.420 nan 0.000 0.225 173 P C 0.089 177.044 177.300 -0.575 0.000 1.148 173 P CA 1.122 63.929 63.100 -0.487 0.000 0.779 173 P CB -0.018 31.256 31.700 -0.710 0.000 0.780 174 Y N -1.231 118.916 120.300 -0.255 0.000 2.493 174 Y HA 0.118 4.667 4.550 -0.001 0.000 0.275 174 Y C 1.796 177.599 175.900 -0.162 0.000 1.183 174 Y CA 0.130 58.066 58.100 -0.273 0.000 1.258 174 Y CB -0.342 37.776 38.460 -0.570 0.000 1.108 174 Y HN 0.022 nan 8.280 nan 0.000 0.521 175 S N -1.060 114.553 115.700 -0.146 0.000 2.557 175 S HA 0.099 4.568 4.470 -0.001 0.000 0.223 175 S C 0.442 174.925 174.600 -0.195 0.000 0.969 175 S CA -0.656 57.357 58.200 -0.312 0.000 0.927 175 S CB -0.178 62.546 63.200 -0.794 0.000 0.806 175 S HN 0.176 nan 8.310 nan 0.000 0.489 176 K N 1.641 121.987 120.400 -0.091 0.000 2.484 176 K HA 0.400 4.720 4.320 -0.001 0.000 0.280 176 K C 1.342 177.925 176.600 -0.028 0.000 1.013 176 K CA 1.263 57.520 56.287 -0.050 0.000 1.029 176 K CB -0.382 32.101 32.500 -0.029 0.000 0.902 176 K HN 0.404 nan 8.250 nan 0.000 0.481 177 G N 2.162 110.947 108.800 -0.025 0.000 2.199 177 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.254 177 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.254 177 G C 0.360 175.249 174.900 -0.018 0.000 0.982 177 G CA -0.081 45.012 45.100 -0.012 0.000 0.632 177 G HN 0.980 nan 8.290 nan 0.000 0.529 178 G N 0.508 109.281 108.800 -0.044 0.000 2.437 178 G HA2 0.726 4.685 3.960 -0.001 0.000 0.319 178 G HA3 0.726 4.685 3.960 -0.001 0.000 0.319 178 G C -1.718 173.192 174.900 0.016 0.000 1.158 178 G CA -0.634 44.446 45.100 -0.034 0.000 0.899 178 G HN 0.259 nan 8.290 nan 0.000 0.502 179 P HA 0.187 nan 4.420 nan 0.000 0.272 179 P C -0.096 177.296 177.300 0.154 0.000 1.223 179 P CA -0.380 62.761 63.100 0.069 0.000 0.784 179 P CB 1.069 32.778 31.700 0.015 0.000 0.923 180 R N 0.210 120.777 120.500 0.113 0.000 2.623 180 R HA 0.300 4.639 4.340 -0.001 0.000 0.271 180 R C -0.040 176.223 176.300 -0.062 0.000 1.043 180 R CA -0.181 55.947 56.100 0.046 0.000 1.083 180 R CB 0.228 30.564 30.300 0.060 0.000 0.974 180 R HN 0.290 nan 8.270 nan 0.000 0.436 181 V N 3.961 123.664 119.914 -0.351 0.000 2.604 181 V HA 0.503 4.623 4.120 -0.001 0.000 0.305 181 V C -1.540 174.224 176.094 -0.550 0.000 1.043 181 V CA -0.635 61.402 62.300 -0.438 0.000 0.888 181 V CB 1.226 32.683 31.823 -0.610 0.000 0.995 181 V HN 0.669 nan 8.190 nan 0.000 0.429 182 W N 4.944 125.923 121.300 -0.534 0.000 2.844 182 W HA 0.725 5.385 4.660 0.000 0.000 0.340 182 W C -1.151 174.967 176.519 -0.667 0.000 1.093 182 W CA -0.721 56.393 57.345 -0.386 0.000 1.212 182 W CB 1.748 31.042 29.460 -0.276 0.000 1.422 182 W HN 0.384 nan 8.180 nan 0.000 0.515 183 F N 2.025 122.019 119.950 0.073 0.000 2.499 183 F HA 0.573 5.100 4.527 -0.000 0.000 0.333 183 F C -0.282 175.418 175.800 -0.166 0.000 1.138 183 F CA -1.172 56.810 58.000 -0.029 0.000 0.945 183 F CB 1.252 40.236 39.000 -0.026 0.000 1.181 183 F HN -0.174 nan 8.300 nan 0.000 0.435 184 V N 2.988 122.830 119.914 -0.120 0.000 2.417 184 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 184 V C 0.097 176.101 176.094 -0.150 0.000 1.024 184 V CA -0.008 62.042 62.300 -0.417 0.000 0.861 184 V CB 1.453 33.114 31.823 -0.269 0.000 0.985 184 V HN 0.951 nan 8.190 nan 0.000 0.436 185 S N 2.857 118.536 115.700 -0.034 0.000 3.448 185 S HA 0.153 4.622 4.470 -0.001 0.000 0.254 185 S C 0.657 175.363 174.600 0.177 0.000 1.102 185 S CA -0.218 58.061 58.200 0.132 0.000 0.797 185 S CB -0.146 63.159 63.200 0.175 0.000 0.891 185 S HN 0.537 nan 8.310 nan 0.000 0.474 186 N N 1.687 120.607 118.700 0.367 0.000 2.454 186 N HA 0.156 4.895 4.740 -0.001 0.000 0.254 186 N C 0.743 176.327 175.510 0.124 0.000 1.228 186 N CA -0.050 53.107 53.050 0.178 0.000 0.900 186 N CB 0.866 39.409 38.487 0.093 0.000 1.089 186 N HN 0.323 nan 8.380 nan 0.000 0.449 187 I N 1.931 122.535 120.570 0.058 0.000 2.493 187 I HA -0.126 4.044 4.170 -0.001 0.000 0.254 187 I C 0.346 176.488 176.117 0.042 0.000 1.160 187 I CA 0.645 61.966 61.300 0.036 0.000 1.445 187 I CB -0.614 37.395 38.000 0.015 0.000 1.086 187 I HN 0.566 nan 8.210 nan 0.000 0.433 188 D N 0.601 121.026 120.400 0.042 0.000 2.662 188 D HA -0.064 4.576 4.640 -0.001 0.000 0.237 188 D C 1.569 177.903 176.300 0.056 0.000 1.154 188 D CA 0.924 54.945 54.000 0.035 0.000 0.861 188 D CB 0.752 41.560 40.800 0.015 0.000 1.146 188 D HN 0.354 nan 8.370 nan 0.000 0.518 189 G N 3.224 112.047 108.800 0.039 0.000 2.479 189 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 189 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 189 G C 1.506 176.434 174.900 0.047 0.000 1.115 189 G CA 1.056 46.179 45.100 0.037 0.000 0.757 189 G HN 0.589 nan 8.290 nan 0.000 0.560 190 T N -0.408 114.177 114.554 0.051 0.000 2.685 190 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 190 T C 1.876 176.645 174.700 0.115 0.000 1.034 190 T CA 1.598 63.733 62.100 0.058 0.000 1.149 190 T CB -0.385 68.504 68.868 0.036 0.000 0.860 190 T HN 0.607 nan 8.240 nan 0.000 0.449 191 H N -0.355 118.720 119.070 0.009 0.000 2.270 191 H HA 0.016 4.571 4.556 -0.000 0.000 0.299 191 H C 2.457 177.784 175.328 -0.002 0.000 1.077 191 H CA 1.386 57.445 56.048 0.019 0.000 1.294 191 H CB -0.137 29.640 29.762 0.026 0.000 1.371 191 H HN 0.259 nan 8.280 nan 0.000 0.491 192 I N 0.351 120.949 120.570 0.046 0.000 2.315 192 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 192 I C 2.508 178.559 176.117 -0.111 0.000 1.117 192 I CA 1.071 62.322 61.300 -0.081 0.000 1.404 192 I CB -0.190 37.760 38.000 -0.084 0.000 1.071 192 I HN 0.344 nan 8.210 nan 0.000 0.419 193 A N 1.712 124.503 122.820 -0.049 0.000 1.877 193 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 193 A C 2.304 179.852 177.584 -0.061 0.000 1.186 193 A CA 2.162 54.164 52.037 -0.058 0.000 0.620 193 A CB -0.695 18.301 19.000 -0.007 0.000 0.822 193 A HN 0.610 nan 8.150 nan 0.000 0.443 194 K N -1.230 119.167 120.400 -0.006 0.000 2.217 194 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 194 K C 1.663 178.244 176.600 -0.033 0.000 1.051 194 K CA 1.722 58.018 56.287 0.016 0.000 0.952 194 K CB -0.631 31.916 32.500 0.079 0.000 0.736 194 K HN 0.282 nan 8.250 nan 0.000 0.453 195 T N 2.205 116.705 114.554 -0.090 0.000 2.701 195 T HA 0.002 4.351 4.350 -0.001 0.000 0.263 195 T C 1.836 176.236 174.700 -0.500 0.000 1.040 195 T CA 1.180 63.120 62.100 -0.268 0.000 1.147 195 T CB -0.177 68.555 68.868 -0.226 0.000 0.865 195 T HN 0.124 nan 8.240 nan 0.000 0.426 196 L N 0.932 121.874 121.223 -0.468 0.000 2.201 196 L HA -0.013 4.326 4.340 -0.001 0.000 0.212 196 L C 2.984 179.660 176.870 -0.323 0.000 1.105 196 L CA 0.834 55.269 54.840 -0.676 0.000 0.775 196 L CB -0.667 40.766 42.059 -1.045 0.000 0.913 196 L HN 0.240 nan 8.230 nan 0.000 0.440 197 A N -0.357 122.359 122.820 -0.174 0.000 2.024 197 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 197 A C 2.197 179.771 177.584 -0.016 0.000 1.164 197 A CA 1.912 53.934 52.037 -0.026 0.000 0.643 197 A CB -0.348 18.649 19.000 -0.004 0.000 0.806 197 A HN 0.447 nan 8.150 nan 0.000 0.451 198 S N -1.041 114.585 115.700 -0.123 0.000 2.572 198 S HA 0.507 4.977 4.470 -0.001 0.000 0.228 198 S C 0.115 174.638 174.600 -0.128 0.000 0.963 198 S CA -0.272 57.874 58.200 -0.090 0.000 0.939 198 S CB -0.174 62.989 63.200 -0.062 0.000 0.804 198 S HN 0.373 nan 8.310 nan 0.000 0.480 199 L N 0.512 121.671 121.223 -0.106 0.000 2.333 199 L HA 0.620 4.959 4.340 -0.001 0.000 0.263 199 L C -0.115 176.913 176.870 0.264 0.000 1.014 199 L CA -0.665 54.160 54.840 -0.027 0.000 0.820 199 L CB 1.993 43.910 42.059 -0.237 0.000 1.352 199 L HN 0.006 nan 8.230 nan 0.000 0.421 200 S N 0.516 116.361 115.700 0.242 0.000 2.451 200 S HA 0.446 4.915 4.470 -0.001 0.000 0.301 200 S C -1.988 172.809 174.600 0.328 0.000 1.116 200 S CA -1.539 56.808 58.200 0.246 0.000 1.093 200 S CB 1.505 64.789 63.200 0.141 0.000 1.017 200 S HN 0.337 nan 8.310 nan 0.000 0.482 201 P HA -0.055 nan 4.420 nan 0.000 0.221 201 P C 0.696 178.222 177.300 0.377 0.000 1.145 201 P CA 1.004 64.201 63.100 0.160 0.000 0.795 201 P CB 0.124 31.621 31.700 -0.338 0.000 0.775 202 E N -1.024 119.360 120.200 0.306 0.000 2.204 202 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 202 E C 0.978 177.797 176.600 0.366 0.000 0.989 202 E CA 1.630 58.181 56.400 0.251 0.000 0.824 202 E CB -0.377 29.318 29.700 -0.008 0.000 0.756 202 E HN 0.380 nan 8.360 nan 0.000 0.477 203 T N -2.672 112.062 114.554 0.299 0.000 3.170 203 T HA 0.248 4.598 4.350 -0.001 0.000 0.288 203 T C 0.247 175.053 174.700 0.178 0.000 0.992 203 T CA -0.524 61.710 62.100 0.225 0.000 0.909 203 T CB 0.715 69.662 68.868 0.131 0.000 1.133 203 T HN -0.206 nan 8.240 nan 0.000 0.530 204 S N 1.593 117.434 115.700 0.236 0.000 2.451 204 S HA 0.717 5.186 4.470 -0.001 0.000 0.301 204 S C -0.904 173.678 174.600 -0.030 0.000 1.116 204 S CA -0.744 57.454 58.200 -0.004 0.000 1.093 204 S CB 1.674 64.816 63.200 -0.097 0.000 1.017 204 S HN 0.516 nan 8.310 nan 0.000 0.482 205 L N 3.772 124.827 121.223 -0.281 0.000 2.333 205 L HA 0.649 4.988 4.340 -0.001 0.000 0.280 205 L C -1.690 174.864 176.870 -0.527 0.000 1.004 205 L CA -0.635 54.032 54.840 -0.288 0.000 0.820 205 L CB 0.646 42.570 42.059 -0.225 0.000 1.247 205 L HN 0.533 nan 8.230 nan 0.000 0.416 206 F N 5.428 125.130 119.950 -0.412 0.000 2.408 206 F HA 0.480 5.006 4.527 -0.001 0.000 0.344 206 F C 0.148 175.805 175.800 -0.238 0.000 1.112 206 F CA -0.387 57.358 58.000 -0.426 0.000 1.096 206 F CB 1.274 39.800 39.000 -0.789 0.000 1.129 206 F HN 0.206 nan 8.300 nan 0.000 0.486 207 I N 5.269 125.831 120.570 -0.014 0.000 2.354 207 I HA 0.260 4.430 4.170 -0.001 0.000 0.286 207 I C -0.743 175.401 176.117 0.044 0.000 1.007 207 I CA -0.611 60.684 61.300 -0.009 0.000 1.167 207 I CB 0.974 38.909 38.000 -0.109 0.000 1.320 207 I HN 0.310 nan 8.210 nan 0.000 0.458 208 I N 6.055 126.692 120.570 0.112 0.000 2.291 208 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 208 I C 0.615 176.801 176.117 0.114 0.000 1.064 208 I CA -0.304 61.035 61.300 0.065 0.000 1.269 208 I CB 0.712 38.723 38.000 0.019 0.000 1.418 208 I HN 0.515 nan 8.210 nan 0.000 0.485 209 A N 4.967 127.808 122.820 0.036 0.000 2.256 209 A HA 0.664 4.983 4.320 -0.001 0.000 0.317 209 A C 0.082 177.704 177.584 0.063 0.000 1.318 209 A CA -0.390 51.695 52.037 0.080 0.000 0.894 209 A CB 0.816 19.834 19.000 0.031 0.000 1.165 209 A HN 0.639 nan 8.150 nan 0.000 0.525 210 S N 2.075 117.882 115.700 0.179 0.000 2.616 210 S HA 0.251 4.720 4.470 -0.001 0.000 0.276 210 S C 0.570 175.317 174.600 0.245 0.000 1.159 210 S CA -0.470 57.809 58.200 0.131 0.000 1.000 210 S CB 1.054 64.199 63.200 -0.092 0.000 1.117 210 S HN 0.802 nan 8.310 nan 0.000 0.464 211 K N 2.216 122.762 120.400 0.244 0.000 2.020 211 K HA -0.133 4.187 4.320 -0.001 0.000 0.212 211 K C 1.824 178.391 176.600 -0.056 0.000 1.050 211 K CA 2.596 58.939 56.287 0.092 0.000 0.929 211 K CB -0.462 32.141 32.500 0.172 0.000 0.714 211 K HN 0.786 nan 8.250 nan 0.000 0.443 212 T N -2.594 111.971 114.554 0.018 0.000 3.014 212 T HA -0.056 4.293 4.350 -0.001 0.000 0.263 212 T C 0.976 175.746 174.700 0.116 0.000 1.078 212 T CA 0.619 62.730 62.100 0.018 0.000 1.135 212 T CB -0.371 68.502 68.868 0.009 0.000 0.895 212 T HN 0.372 nan 8.240 nan 0.000 0.480 213 F N 2.197 122.103 119.950 -0.074 0.000 3.084 213 F HA -0.292 4.235 4.527 -0.001 0.000 0.286 213 F C 1.027 176.793 175.800 -0.057 0.000 0.855 213 F CA 1.051 59.005 58.000 -0.077 0.000 1.091 213 F CB -1.618 37.329 39.000 -0.088 0.000 1.177 213 F HN 0.527 nan 8.300 nan 0.000 0.542 214 T N -5.144 109.401 114.554 -0.015 0.000 3.087 214 T HA 0.172 4.521 4.350 -0.001 0.000 0.283 214 T C 0.538 175.205 174.700 -0.054 0.000 0.956 214 T CA 0.510 62.597 62.100 -0.020 0.000 0.894 214 T CB 0.163 69.044 68.868 0.022 0.000 1.160 214 T HN 0.094 nan 8.240 nan 0.000 0.532 215 T N 3.238 117.742 114.554 -0.083 0.000 2.829 215 T HA 0.074 4.424 4.350 -0.001 0.000 0.293 215 T C 1.269 175.919 174.700 -0.084 0.000 0.970 215 T CA 0.061 62.118 62.100 -0.072 0.000 1.168 215 T CB 1.365 70.188 68.868 -0.074 0.000 0.911 215 T HN 0.413 nan 8.240 nan 0.000 0.535 216 Q N 2.679 122.449 119.800 -0.049 0.000 2.061 216 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 216 Q C 1.745 177.716 176.000 -0.049 0.000 0.984 216 Q CA 1.895 57.674 55.803 -0.040 0.000 0.846 216 Q CB 0.056 28.784 28.738 -0.017 0.000 0.902 216 Q HN 0.742 nan 8.270 nan 0.000 0.421 217 E N -0.444 119.730 120.200 -0.044 0.000 2.058 217 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 217 E C 2.027 178.589 176.600 -0.064 0.000 0.997 217 E CA 2.021 58.399 56.400 -0.037 0.000 0.801 217 E CB -0.220 29.468 29.700 -0.020 0.000 0.746 217 E HN 0.335 nan 8.360 nan 0.000 0.450 218 T N 0.990 115.481 114.554 -0.105 0.000 2.737 218 T HA -0.084 4.266 4.350 -0.001 0.000 0.265 218 T C 1.747 176.307 174.700 -0.233 0.000 1.038 218 T CA 0.878 62.880 62.100 -0.164 0.000 1.144 218 T CB -0.094 68.650 68.868 -0.207 0.000 0.866 218 T HN 0.035 nan 8.240 nan 0.000 0.434 219 I N 1.822 122.238 120.570 -0.257 0.000 2.226 219 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 219 I C 2.605 178.667 176.117 -0.092 0.000 1.100 219 I CA 1.425 62.568 61.300 -0.261 0.000 1.374 219 I CB -1.921 35.958 38.000 -0.202 0.000 1.057 219 I HN 0.263 nan 8.210 nan 0.000 0.413 220 T N 1.452 115.972 114.554 -0.056 0.000 2.708 220 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 220 T C 1.805 176.500 174.700 -0.008 0.000 1.037 220 T CA 1.422 63.515 62.100 -0.011 0.000 1.146 220 T CB -0.273 68.589 68.868 -0.010 0.000 0.865 220 T HN 0.259 nan 8.240 nan 0.000 0.435 221 N N 1.362 120.041 118.700 -0.034 0.000 2.104 221 N HA -0.054 4.686 4.740 -0.001 0.000 0.190 221 N C 2.140 177.634 175.510 -0.025 0.000 1.024 221 N CA 1.435 54.465 53.050 -0.033 0.000 0.853 221 N CB -0.580 37.879 38.487 -0.046 0.000 1.008 221 N HN 0.434 nan 8.380 nan 0.000 0.424 222 A N 1.204 123.998 122.820 -0.044 0.000 1.902 222 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 222 A C 2.110 179.819 177.584 0.208 0.000 1.181 222 A CA 1.475 53.523 52.037 0.020 0.000 0.623 222 A CB -0.519 18.314 19.000 -0.278 0.000 0.818 222 A HN 0.363 nan 8.150 nan 0.000 0.443 223 E N -1.034 119.289 120.200 0.206 0.000 2.106 223 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 223 E C 2.039 178.684 176.600 0.075 0.000 0.984 223 E CA 1.452 57.958 56.400 0.176 0.000 0.806 223 E CB -0.225 29.560 29.700 0.142 0.000 0.750 223 E HN 0.596 nan 8.360 nan 0.000 0.458 224 T N 0.746 115.333 114.554 0.054 0.000 2.746 224 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 224 T C 1.970 176.707 174.700 0.063 0.000 1.039 224 T CA 1.165 63.291 62.100 0.044 0.000 1.142 224 T CB -0.186 68.691 68.868 0.014 0.000 0.866 224 T HN 0.240 nan 8.240 nan 0.000 0.444 225 A N 1.508 124.327 122.820 -0.001 0.000 1.902 225 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 225 A C 2.216 179.908 177.584 0.180 0.000 1.181 225 A CA 1.957 53.931 52.037 -0.105 0.000 0.623 225 A CB -0.517 18.151 19.000 -0.553 0.000 0.818 225 A HN 0.470 nan 8.150 nan 0.000 0.443 226 K N -0.298 120.178 120.400 0.127 0.000 2.097 226 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 226 K C 2.090 178.747 176.600 0.095 0.000 1.049 226 K CA 1.587 57.858 56.287 -0.026 0.000 0.933 226 K CB -0.154 32.122 32.500 -0.373 0.000 0.717 226 K HN 0.643 nan 8.250 nan 0.000 0.442 227 E N -0.428 119.821 120.200 0.082 0.000 2.051 227 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 227 E C 1.781 178.461 176.600 0.133 0.000 0.991 227 E CA 1.442 57.884 56.400 0.071 0.000 0.799 227 E CB -0.274 29.461 29.700 0.059 0.000 0.748 227 E HN 0.508 nan 8.360 nan 0.000 0.449 228 W N 0.493 121.805 121.300 0.019 0.000 2.338 228 W HA -0.256 4.404 4.660 -0.000 0.000 0.304 228 W C 1.947 178.505 176.519 0.064 0.000 1.212 228 W CA 1.943 59.310 57.345 0.037 0.000 1.264 228 W CB -0.613 28.880 29.460 0.055 0.000 1.142 228 W HN 0.196 nan 8.180 nan 0.000 0.512 229 F N 0.759 120.777 119.950 0.112 0.000 2.102 229 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 229 F C 2.020 177.661 175.800 -0.265 0.000 1.105 229 F CA 2.144 60.075 58.000 -0.115 0.000 1.239 229 F CB -0.794 38.362 39.000 0.259 0.000 0.991 229 F HN -0.165 nan 8.300 nan 0.000 0.474 230 L N 0.004 121.076 121.223 -0.252 0.000 2.291 230 L HA -0.138 4.201 4.340 -0.001 0.000 0.214 230 L C 2.247 178.898 176.870 -0.366 0.000 1.120 230 L CA 1.037 55.655 54.840 -0.371 0.000 0.799 230 L CB -0.650 41.323 42.059 -0.143 0.000 0.925 230 L HN 0.205 nan 8.230 nan 0.000 0.446 231 E N 0.107 120.125 120.200 -0.303 0.000 2.110 231 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 231 E C 2.206 178.610 176.600 -0.327 0.000 0.988 231 E CA 1.290 57.534 56.400 -0.260 0.000 0.804 231 E CB -0.034 29.544 29.700 -0.204 0.000 0.745 231 E HN 0.535 nan 8.360 nan 0.000 0.458 232 A N 0.627 123.155 122.820 -0.487 0.000 1.911 232 A HA 0.214 4.534 4.320 -0.001 0.000 0.212 232 A C 2.204 179.491 177.584 -0.495 0.000 1.189 232 A CA 0.964 52.736 52.037 -0.441 0.000 0.639 232 A CB -0.157 18.556 19.000 -0.479 0.000 0.839 232 A HN 0.255 nan 8.150 nan 0.000 0.449 233 A N -0.944 121.315 122.820 -0.935 0.000 1.975 233 A HA 0.157 4.476 4.320 -0.001 0.000 0.215 233 A C 1.261 178.527 177.584 -0.530 0.000 1.170 233 A CA 1.232 52.589 52.037 -1.134 0.000 0.656 233 A CB -0.328 17.491 19.000 -1.969 0.000 0.821 233 A HN 0.440 nan 8.150 nan 0.000 0.449 234 K N -0.681 119.465 120.400 -0.424 0.000 3.016 234 K HA -0.207 4.112 4.320 -0.001 0.000 0.262 234 K C -0.894 175.605 176.600 -0.169 0.000 1.043 234 K CA 1.024 57.170 56.287 -0.236 0.000 0.761 234 K CB -1.146 31.256 32.500 -0.163 0.000 1.230 234 K HN 0.582 nan 8.250 nan 0.000 0.485 235 D N -1.387 118.901 120.400 -0.187 0.000 2.375 235 D HA 0.216 4.856 4.640 -0.001 0.000 0.241 235 D C -2.159 174.120 176.300 -0.036 0.000 1.361 235 D CA -2.083 51.865 54.000 -0.087 0.000 0.995 235 D CB 1.572 42.342 40.800 -0.050 0.000 1.312 235 D HN -0.286 nan 8.370 nan 0.000 0.576 236 P HA -0.133 nan 4.420 nan 0.000 0.219 236 P C 1.301 178.626 177.300 0.042 0.000 1.146 236 P CA 1.043 64.140 63.100 -0.005 0.000 0.808 236 P CB 0.243 31.922 31.700 -0.036 0.000 0.779 237 S N -0.902 114.828 115.700 0.050 0.000 2.481 237 S HA 0.002 4.472 4.470 -0.001 0.000 0.231 237 S C 1.940 176.628 174.600 0.146 0.000 0.996 237 S CA 0.804 59.049 58.200 0.075 0.000 0.942 237 S CB -1.058 62.174 63.200 0.053 0.000 0.768 237 S HN 0.112 nan 8.310 nan 0.000 0.520 238 A N 1.188 124.134 122.820 0.209 0.000 2.119 238 A HA 0.256 4.576 4.320 -0.001 0.000 0.216 238 A C 2.173 180.063 177.584 0.511 0.000 1.152 238 A CA 0.865 53.130 52.037 0.381 0.000 0.708 238 A CB -0.768 18.451 19.000 0.364 0.000 0.805 238 A HN 0.434 nan 8.150 nan 0.000 0.460 239 V N 0.032 120.177 119.914 0.385 0.000 2.392 239 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 239 V C 2.970 179.254 176.094 0.316 0.000 1.059 239 V CA 1.893 64.341 62.300 0.248 0.000 1.051 239 V CB -1.123 30.712 31.823 0.021 0.000 0.658 239 V HN 0.604 nan 8.190 nan 0.000 0.455 240 A N -0.523 122.454 122.820 0.261 0.000 2.125 240 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 240 A C 2.192 179.987 177.584 0.352 0.000 1.156 240 A CA 1.587 53.785 52.037 0.268 0.000 0.671 240 A CB -0.359 18.739 19.000 0.164 0.000 0.794 240 A HN 0.602 nan 8.150 nan 0.000 0.459 241 K N -1.553 119.053 120.400 0.343 0.000 2.400 241 K HA 0.079 4.398 4.320 -0.001 0.000 0.194 241 K C 0.616 177.369 176.600 0.255 0.000 1.033 241 K CA 0.636 57.099 56.287 0.293 0.000 1.021 241 K CB 0.106 32.703 32.500 0.161 0.000 0.808 241 K HN 0.613 nan 8.250 nan 0.000 0.505 242 H N -1.637 117.647 119.070 0.356 0.000 3.398 242 H HA 0.197 4.752 4.556 -0.001 0.000 0.260 242 H C -0.717 174.581 175.328 -0.051 0.000 1.189 242 H CA -0.027 56.084 56.048 0.104 0.000 1.145 242 H CB 0.737 30.325 29.762 -0.289 0.000 1.599 242 H HN -0.052 nan 8.280 nan 0.000 0.615 243 F N 1.800 121.904 119.950 0.257 0.000 2.539 243 F HA 0.368 4.894 4.527 -0.001 0.000 0.318 243 F C 0.089 176.029 175.800 0.235 0.000 1.135 243 F CA -1.167 56.986 58.000 0.256 0.000 0.915 243 F CB 2.102 41.249 39.000 0.245 0.000 1.176 243 F HN -0.229 nan 8.300 nan 0.000 0.440 244 V N 0.270 120.364 119.914 0.301 0.000 3.074 244 V HA 1.027 5.146 4.120 -0.001 0.000 0.314 244 V C -0.960 175.264 176.094 0.215 0.000 1.117 244 V CA -1.069 61.359 62.300 0.214 0.000 1.014 244 V CB 1.606 33.465 31.823 0.059 0.000 1.057 244 V HN 0.925 nan 8.190 nan 0.000 0.438 245 A N 2.735 125.669 122.820 0.190 0.000 2.386 245 A HA 0.912 5.231 4.320 -0.001 0.000 0.311 245 A C -0.971 176.723 177.584 0.184 0.000 1.068 245 A CA -0.787 51.363 52.037 0.189 0.000 0.743 245 A CB 1.471 20.487 19.000 0.026 0.000 1.258 245 A HN 1.103 nan 8.150 nan 0.000 0.429 246 L N 1.688 123.039 121.223 0.212 0.000 2.319 246 L HA 0.783 5.122 4.340 -0.001 0.000 0.281 246 L C 0.071 177.140 176.870 0.332 0.000 1.005 246 L CA -0.308 54.675 54.840 0.238 0.000 0.828 246 L CB 1.369 43.517 42.059 0.149 0.000 1.227 246 L HN 0.658 nan 8.230 nan 0.000 0.415 247 S N -0.080 115.720 115.700 0.167 0.000 2.636 247 S HA 0.428 4.898 4.470 -0.001 0.000 0.268 247 S C 0.426 174.632 174.600 -0.656 0.000 1.159 247 S CA 0.210 58.323 58.200 -0.146 0.000 0.815 247 S CB 1.819 64.929 63.200 -0.150 0.000 1.130 247 S HN 0.738 nan 8.310 nan 0.000 0.471 248 T N -0.605 113.483 114.554 -0.775 0.000 3.022 248 T HA 0.280 4.630 4.350 -0.001 0.000 0.250 248 T C 0.353 174.823 174.700 -0.384 0.000 1.060 248 T CA 0.107 61.794 62.100 -0.688 0.000 1.013 248 T CB -0.257 68.195 68.868 -0.694 0.000 0.982 248 T HN 0.317 nan 8.240 nan 0.000 0.508 249 N N 1.997 120.517 118.700 -0.299 0.000 2.949 249 N HA 0.247 4.987 4.740 -0.001 0.000 0.243 249 N C 0.799 176.163 175.510 -0.244 0.000 1.113 249 N CA -0.010 52.920 53.050 -0.201 0.000 0.980 249 N CB 0.782 39.214 38.487 -0.091 0.000 1.256 249 N HN 0.216 nan 8.380 nan 0.000 0.508 250 T N 0.647 115.073 114.554 -0.214 0.000 2.665 250 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 250 T C 1.814 176.418 174.700 -0.161 0.000 1.035 250 T CA 1.872 63.855 62.100 -0.196 0.000 1.151 250 T CB -0.020 68.764 68.868 -0.140 0.000 0.862 250 T HN 0.563 nan 8.240 nan 0.000 0.438 251 A N 1.635 124.390 122.820 -0.107 0.000 1.902 251 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 251 A C 2.329 179.886 177.584 -0.046 0.000 1.181 251 A CA 1.262 53.262 52.037 -0.062 0.000 0.623 251 A CB -0.307 18.673 19.000 -0.033 0.000 0.818 251 A HN 0.242 nan 8.150 nan 0.000 0.443 252 K N -0.296 120.076 120.400 -0.046 0.000 2.155 252 K HA 0.007 4.327 4.320 -0.001 0.000 0.203 252 K C 1.958 178.558 176.600 0.000 0.000 1.052 252 K CA 1.047 57.364 56.287 0.050 0.000 0.948 252 K CB -0.500 32.093 32.500 0.155 0.000 0.728 252 K HN 0.357 nan 8.250 nan 0.000 0.448 253 V N 1.472 121.158 119.914 -0.381 0.000 2.343 253 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 253 V C 2.467 178.490 176.094 -0.118 0.000 1.051 253 V CA 1.631 63.570 62.300 -0.603 0.000 1.036 253 V CB -0.326 31.051 31.823 -0.744 0.000 0.654 253 V HN 0.310 nan 8.190 nan 0.000 0.451 254 K N -0.198 120.151 120.400 -0.086 0.000 2.057 254 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 254 K C 2.279 178.898 176.600 0.032 0.000 1.049 254 K CA 1.642 57.917 56.287 -0.020 0.000 0.931 254 K CB -0.147 32.331 32.500 -0.036 0.000 0.714 254 K HN 0.485 nan 8.250 nan 0.000 0.440 255 E N -0.345 119.890 120.200 0.058 0.000 2.118 255 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 255 E C 1.745 178.422 176.600 0.129 0.000 0.992 255 E CA 1.120 57.569 56.400 0.082 0.000 0.804 255 E CB -0.108 29.649 29.700 0.096 0.000 0.741 255 E HN 0.351 nan 8.360 nan 0.000 0.458 256 F N -0.055 119.939 119.950 0.073 0.000 2.293 256 F HA -0.011 4.516 4.527 -0.001 0.000 0.300 256 F C 1.227 177.040 175.800 0.023 0.000 1.086 256 F CA 1.555 59.612 58.000 0.095 0.000 1.375 256 F CB 0.340 39.506 39.000 0.278 0.000 1.045 256 F HN 0.144 nan 8.300 nan 0.000 0.516 257 G N 1.435 110.238 108.800 0.006 0.000 2.173 257 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.174 257 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.174 257 G C -0.159 174.741 174.900 -0.000 0.000 1.025 257 G CA -0.082 44.962 45.100 -0.094 0.000 0.706 257 G HN 0.332 nan 8.290 nan 0.000 0.499 258 I N 0.754 121.406 120.570 0.138 0.000 2.359 258 I HA 0.264 4.434 4.170 -0.001 0.000 0.294 258 I C 0.549 176.710 176.117 0.073 0.000 0.987 258 I CA -0.694 60.703 61.300 0.162 0.000 1.225 258 I CB 1.158 39.316 38.000 0.263 0.000 1.366 258 I HN 0.134 nan 8.210 nan 0.000 0.466 259 D N 8.475 128.924 120.400 0.082 0.000 2.571 259 D HA -0.041 4.598 4.640 -0.001 0.000 0.231 259 D C -1.305 174.995 176.300 -0.001 0.000 1.133 259 D CA -0.510 53.518 54.000 0.047 0.000 0.862 259 D CB 0.951 41.800 40.800 0.081 0.000 1.179 259 D HN 0.276 nan 8.370 nan 0.000 0.474 260 P HA -0.178 nan 4.420 nan 0.000 0.218 260 P C 0.900 178.141 177.300 -0.099 0.000 1.149 260 P CA 1.154 64.214 63.100 -0.067 0.000 0.817 260 P CB 0.283 31.951 31.700 -0.052 0.000 0.785 261 Q N -0.707 119.052 119.800 -0.069 0.000 2.436 261 Q HA -0.006 4.334 4.340 -0.001 0.000 0.209 261 Q C 1.179 177.083 176.000 -0.159 0.000 0.965 261 Q CA 0.776 56.522 55.803 -0.094 0.000 0.910 261 Q CB -0.667 28.057 28.738 -0.023 0.000 0.980 261 Q HN 0.182 nan 8.270 nan 0.000 0.491 262 N N -0.698 117.942 118.700 -0.100 0.000 2.314 262 N HA 0.107 4.847 4.740 -0.001 0.000 0.200 262 N C -0.669 174.711 175.510 -0.216 0.000 1.135 262 N CA 0.164 53.161 53.050 -0.089 0.000 0.835 262 N CB 0.324 38.890 38.487 0.130 0.000 0.989 262 N HN 0.250 nan 8.380 nan 0.000 0.478 263 M N 0.636 120.026 119.600 -0.349 0.000 2.149 263 M HA 0.354 4.833 4.480 -0.001 0.000 0.342 263 M C -1.409 174.617 176.300 -0.457 0.000 1.068 263 M CA -0.626 54.504 55.300 -0.283 0.000 0.991 263 M CB 0.661 33.130 32.600 -0.218 0.000 1.596 263 M HN -0.171 nan 8.290 nan 0.000 0.439 264 F N 3.358 123.224 119.950 -0.139 0.000 2.361 264 F HA 0.385 4.912 4.527 -0.000 0.000 0.364 264 F C 0.141 175.877 175.800 -0.107 0.000 1.117 264 F CA -0.590 57.340 58.000 -0.116 0.000 1.071 264 F CB 0.909 39.830 39.000 -0.130 0.000 1.188 264 F HN 0.523 nan 8.300 nan 0.000 0.464 265 E N 3.837 123.996 120.200 -0.069 0.000 2.313 265 E HA 0.514 4.863 4.350 -0.001 0.000 0.272 265 E C -0.656 175.611 176.600 -0.555 0.000 1.038 265 E CA -0.453 55.755 56.400 -0.319 0.000 0.863 265 E CB 1.325 30.793 29.700 -0.388 0.000 1.060 265 E HN 0.537 nan 8.360 nan 0.000 0.402 266 F N -0.893 118.475 119.950 -0.970 0.000 2.849 266 F HA 0.713 5.239 4.527 -0.000 0.000 0.341 266 F C -0.968 173.994 175.800 -1.397 0.000 1.185 266 F CA -1.119 56.010 58.000 -1.451 0.000 1.007 266 F CB 1.230 39.889 39.000 -0.568 0.000 1.454 266 F HN 0.298 nan 8.300 nan 0.000 0.518 267 W N 0.893 121.948 121.300 -0.407 0.000 2.902 267 W HA 0.202 4.861 4.660 -0.001 0.000 0.346 267 W C 0.016 176.158 176.519 -0.628 0.000 1.139 267 W CA -0.328 56.573 57.345 -0.740 0.000 1.139 267 W CB 1.364 29.984 29.460 -1.400 0.000 1.439 267 W HN 0.714 nan 8.180 nan 0.000 0.558 268 D N -0.725 119.511 120.400 -0.273 0.000 2.263 268 D HA -0.199 4.440 4.640 -0.001 0.000 0.208 268 D C 1.484 177.816 176.300 0.055 0.000 0.971 268 D CA 1.168 55.116 54.000 -0.087 0.000 0.867 268 D CB -0.561 40.239 40.800 -0.000 0.000 0.929 268 D HN 0.524 nan 8.370 nan 0.000 0.492 269 W N 0.623 122.046 121.300 0.206 0.000 3.292 269 W HA 0.345 5.005 4.660 -0.001 0.000 0.263 269 W C -0.608 176.031 176.519 0.200 0.000 1.318 269 W CA -0.627 56.803 57.345 0.141 0.000 1.663 269 W CB -0.428 29.069 29.460 0.061 0.000 1.114 269 W HN -0.254 nan 8.180 nan 0.000 0.706 270 V N 2.642 122.747 119.914 0.319 0.000 2.304 270 V HA 0.437 4.556 4.120 -0.001 0.000 0.269 270 V C 1.005 177.331 176.094 0.386 0.000 1.036 270 V CA -0.632 61.922 62.300 0.423 0.000 0.840 270 V CB 0.271 32.357 31.823 0.439 0.000 1.036 270 V HN 0.133 nan 8.190 nan 0.000 0.466 271 G N 3.271 112.326 108.800 0.424 0.000 2.441 271 G HA2 0.383 4.343 3.960 -0.001 0.000 0.243 271 G HA3 0.383 4.343 3.960 -0.001 0.000 0.243 271 G C 1.127 176.220 174.900 0.322 0.000 1.281 271 G CA 0.197 45.541 45.100 0.407 0.000 0.854 271 G HN 0.874 nan 8.290 nan 0.000 0.560 272 G N 1.860 110.781 108.800 0.201 0.000 2.476 272 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 272 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 272 G C 1.667 176.559 174.900 -0.013 0.000 1.164 272 G CA 0.932 46.090 45.100 0.097 0.000 0.768 272 G HN 0.788 nan 8.290 nan 0.000 0.560 273 R N -0.783 119.655 120.500 -0.104 0.000 2.323 273 R HA 0.134 4.473 4.340 -0.001 0.000 0.198 273 R C 0.300 176.277 176.300 -0.538 0.000 0.988 273 R CA 0.496 56.363 56.100 -0.389 0.000 1.041 273 R CB -0.293 29.691 30.300 -0.526 0.000 0.926 273 R HN 0.473 nan 8.270 nan 0.000 0.476 274 Y N 0.495 120.817 120.300 0.035 0.000 2.715 274 Y HA 0.198 4.748 4.550 -0.000 0.000 0.255 274 Y C 1.238 177.287 175.900 0.248 0.000 1.139 274 Y CA -0.385 57.779 58.100 0.106 0.000 1.151 274 Y CB 1.234 39.620 38.460 -0.124 0.000 1.201 274 Y HN 0.192 nan 8.280 nan 0.000 0.556 275 S N -0.768 115.030 115.700 0.164 0.000 2.524 275 S HA -0.022 4.447 4.470 -0.001 0.000 0.215 275 S C 1.612 176.146 174.600 -0.109 0.000 0.986 275 S CA 0.043 58.265 58.200 0.037 0.000 0.911 275 S CB -0.490 62.627 63.200 -0.138 0.000 0.805 275 S HN 0.444 nan 8.310 nan 0.000 0.501 276 L N -1.308 119.754 121.223 -0.269 0.000 2.265 276 L HA 0.281 4.620 4.340 -0.001 0.000 0.215 276 L C 1.775 178.487 176.870 -0.263 0.000 1.117 276 L CA 0.937 55.545 54.840 -0.387 0.000 0.782 276 L CB -1.539 40.164 42.059 -0.593 0.000 0.914 276 L HN 0.373 nan 8.230 nan 0.000 0.441 277 W N 0.760 122.124 121.300 0.108 0.000 2.800 277 W HA 0.225 4.885 4.660 -0.001 0.000 0.249 277 W C 1.796 178.459 176.519 0.239 0.000 1.294 277 W CA 0.333 57.754 57.345 0.127 0.000 1.402 277 W CB -0.727 28.788 29.460 0.091 0.000 1.126 277 W HN 0.360 nan 8.180 nan 0.000 0.652 278 S N 0.299 116.188 115.700 0.314 0.000 2.590 278 S HA 0.657 5.127 4.470 -0.001 0.000 0.282 278 S C 1.681 176.345 174.600 0.108 0.000 1.136 278 S CA -0.109 58.226 58.200 0.226 0.000 1.030 278 S CB 0.522 63.724 63.200 0.002 0.000 1.195 278 S HN 0.033 nan 8.310 nan 0.000 0.506 279 A N 0.387 123.214 122.820 0.010 0.000 1.997 279 A HA -0.085 4.235 4.320 -0.001 0.000 0.221 279 A C 2.074 179.538 177.584 -0.199 0.000 1.172 279 A CA 1.619 53.626 52.037 -0.051 0.000 0.645 279 A CB -1.233 17.812 19.000 0.075 0.000 0.813 279 A HN 0.730 nan 8.150 nan 0.000 0.454 280 I N -0.149 120.217 120.570 -0.341 0.000 2.423 280 I HA -0.202 3.968 4.170 -0.001 0.000 0.254 280 I C 2.294 178.291 176.117 -0.200 0.000 1.151 280 I CA 1.485 62.606 61.300 -0.299 0.000 1.421 280 I CB -1.630 36.122 38.000 -0.414 0.000 1.079 280 I HN 0.387 nan 8.210 nan 0.000 0.431 281 G N 0.243 108.942 108.800 -0.168 0.000 3.124 281 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.212 281 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.212 281 G C 1.547 176.192 174.900 -0.425 0.000 1.181 281 G CA -0.181 44.807 45.100 -0.187 0.000 0.803 281 G HN 0.264 nan 8.290 nan 0.000 0.529 282 L N 1.912 122.907 121.223 -0.380 0.000 2.042 282 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 282 L C 3.021 179.713 176.870 -0.296 0.000 1.076 282 L CA 2.560 57.144 54.840 -0.427 0.000 0.749 282 L CB -0.534 41.201 42.059 -0.540 0.000 0.893 282 L HN 0.304 nan 8.230 nan 0.000 0.432 283 S N -1.057 114.519 115.700 -0.206 0.000 2.399 283 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 283 S C 2.029 176.597 174.600 -0.053 0.000 1.022 283 S CA 1.422 59.543 58.200 -0.132 0.000 0.983 283 S CB -0.977 62.143 63.200 -0.133 0.000 0.803 283 S HN 0.524 nan 8.310 nan 0.000 0.480 284 I N 2.408 122.937 120.570 -0.069 0.000 2.142 284 I HA -0.133 4.037 4.170 -0.001 0.000 0.240 284 I C 3.108 179.215 176.117 -0.017 0.000 1.078 284 I CA 1.230 62.533 61.300 0.005 0.000 1.343 284 I CB -0.733 37.289 38.000 0.038 0.000 1.046 284 I HN 0.409 nan 8.210 nan 0.000 0.405 285 A N 0.811 123.478 122.820 -0.254 0.000 1.933 285 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 285 A C 2.309 179.890 177.584 -0.004 0.000 1.175 285 A CA 1.443 53.377 52.037 -0.172 0.000 0.628 285 A CB -0.849 17.928 19.000 -0.371 0.000 0.814 285 A HN 0.382 nan 8.150 nan 0.000 0.444 286 L N -1.855 119.347 121.223 -0.035 0.000 2.056 286 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 286 L C 2.657 179.563 176.870 0.059 0.000 1.078 286 L CA 1.691 56.526 54.840 -0.008 0.000 0.749 286 L CB -0.500 41.528 42.059 -0.051 0.000 0.901 286 L HN 0.566 nan 8.230 nan 0.000 0.433 287 H N -0.358 118.695 119.070 -0.028 0.000 2.333 287 H HA -0.087 4.469 4.556 -0.001 0.000 0.302 287 H C 1.798 177.154 175.328 0.047 0.000 1.075 287 H CA 1.900 57.947 56.048 -0.002 0.000 1.348 287 H CB 0.178 29.942 29.762 0.004 0.000 1.393 287 H HN 0.168 nan 8.280 nan 0.000 0.509 288 V N -2.860 117.102 119.914 0.079 0.000 3.621 288 V HA 0.490 4.609 4.120 -0.001 0.000 0.285 288 V C 0.851 177.078 176.094 0.223 0.000 1.346 288 V CA 0.424 62.792 62.300 0.113 0.000 1.104 288 V CB -0.316 31.592 31.823 0.141 0.000 0.913 288 V HN 0.682 nan 8.190 nan 0.000 0.432 289 G N -0.091 108.792 108.800 0.139 0.000 2.692 289 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 289 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 289 G C -0.406 174.599 174.900 0.176 0.000 1.243 289 G CA -0.026 45.150 45.100 0.127 0.000 0.782 289 G HN 0.370 nan 8.290 nan 0.000 0.625 290 F N 0.814 120.798 119.950 0.056 0.000 2.234 290 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 290 F C 2.325 178.211 175.800 0.144 0.000 1.087 290 F CA 2.298 60.373 58.000 0.124 0.000 1.340 290 F CB 0.098 39.156 39.000 0.096 0.000 1.031 290 F HN 0.532 nan 8.300 nan 0.000 0.500 291 D N -0.659 119.805 120.400 0.107 0.000 2.104 291 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 291 D C 2.069 178.327 176.300 -0.071 0.000 0.994 291 D CA 1.918 55.903 54.000 -0.024 0.000 0.830 291 D CB -0.666 40.064 40.800 -0.116 0.000 0.959 291 D HN 0.474 nan 8.370 nan 0.000 0.452 292 H N -1.332 117.739 119.070 0.001 0.000 2.423 292 H HA -0.063 4.493 4.556 -0.000 0.000 0.297 292 H C 1.797 177.089 175.328 -0.060 0.000 1.075 292 H CA 0.593 56.608 56.048 -0.055 0.000 1.342 292 H CB -0.027 29.704 29.762 -0.051 0.000 1.395 292 H HN 0.060 nan 8.280 nan 0.000 0.530 293 F N 1.937 121.827 119.950 -0.101 0.000 2.134 293 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 293 F C 2.052 177.701 175.800 -0.252 0.000 1.097 293 F CA 1.430 59.303 58.000 -0.212 0.000 1.264 293 F CB -0.074 38.725 39.000 -0.333 0.000 1.001 293 F HN 0.105 nan 8.300 nan 0.000 0.479 294 E N -0.387 119.599 120.200 -0.357 0.000 2.110 294 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 294 E C 2.140 178.638 176.600 -0.170 0.000 0.988 294 E CA 1.406 57.622 56.400 -0.307 0.000 0.804 294 E CB -0.238 29.353 29.700 -0.182 0.000 0.745 294 E HN 0.604 nan 8.360 nan 0.000 0.458 295 Q N 0.404 120.149 119.800 -0.092 0.000 2.084 295 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 295 Q C 2.323 178.292 176.000 -0.051 0.000 0.978 295 Q CA 0.933 56.734 55.803 -0.004 0.000 0.844 295 Q CB -0.134 28.622 28.738 0.030 0.000 0.898 295 Q HN 0.191 nan 8.270 nan 0.000 0.426 296 L N 0.639 121.783 121.223 -0.130 0.000 2.012 296 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 296 L C 1.948 178.772 176.870 -0.076 0.000 1.073 296 L CA 1.654 56.418 54.840 -0.127 0.000 0.748 296 L CB -0.362 41.594 42.059 -0.172 0.000 0.891 296 L HN 0.208 nan 8.230 nan 0.000 0.431 297 L N -1.163 119.942 121.223 -0.197 0.000 2.042 297 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 297 L C 2.496 179.300 176.870 -0.110 0.000 1.076 297 L CA 1.484 56.246 54.840 -0.130 0.000 0.749 297 L CB -0.757 41.162 42.059 -0.232 0.000 0.893 297 L HN 0.263 nan 8.230 nan 0.000 0.432 298 S N -0.002 115.644 115.700 -0.089 0.000 2.382 298 S HA -0.109 4.360 4.470 -0.001 0.000 0.228 298 S C 2.030 176.497 174.600 -0.222 0.000 1.027 298 S CA 1.136 59.346 58.200 0.015 0.000 0.991 298 S CB -0.529 62.776 63.200 0.174 0.000 0.823 298 S HN 0.615 nan 8.310 nan 0.000 0.469 299 G N 1.459 109.810 108.800 -0.748 0.000 2.418 299 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.217 299 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.217 299 G C 1.577 176.204 174.900 -0.455 0.000 1.158 299 G CA 0.856 45.138 45.100 -1.363 0.000 0.771 299 G HN 0.568 nan 8.290 nan 0.000 0.545 300 A N 0.415 123.076 122.820 -0.265 0.000 1.908 300 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 300 A C 2.125 179.649 177.584 -0.101 0.000 1.181 300 A CA 2.171 54.054 52.037 -0.257 0.000 0.627 300 A CB -0.815 17.749 19.000 -0.726 0.000 0.818 300 A HN 0.517 nan 8.150 nan 0.000 0.445 301 H N -2.285 116.703 119.070 -0.137 0.000 2.353 301 H HA -0.200 4.356 4.556 -0.001 0.000 0.300 301 H C 1.738 177.112 175.328 0.076 0.000 1.090 301 H CA 2.068 58.101 56.048 -0.025 0.000 1.327 301 H CB -0.448 29.311 29.762 -0.004 0.000 1.383 301 H HN 0.689 nan 8.280 nan 0.000 0.508 302 W N 0.148 121.400 121.300 -0.080 0.000 2.335 302 W HA -0.273 4.386 4.660 -0.001 0.000 0.311 302 W C 2.349 178.862 176.519 -0.010 0.000 1.213 302 W CA 1.991 59.321 57.345 -0.025 0.000 1.274 302 W CB -0.307 29.221 29.460 0.113 0.000 1.148 302 W HN 0.295 nan 8.180 nan 0.000 0.498 303 M N 0.898 120.698 119.600 0.334 0.000 2.229 303 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 303 M C 1.367 177.796 176.300 0.216 0.000 1.063 303 M CA 1.982 57.465 55.300 0.305 0.000 1.114 303 M CB -0.814 31.960 32.600 0.289 0.000 1.387 303 M HN -0.130 nan 8.290 nan 0.000 0.420 304 D N -0.287 120.215 120.400 0.170 0.000 2.097 304 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 304 D C 2.004 178.322 176.300 0.029 0.000 0.989 304 D CA 1.178 55.349 54.000 0.284 0.000 0.827 304 D CB -0.298 40.648 40.800 0.243 0.000 0.966 304 D HN 0.419 nan 8.370 nan 0.000 0.456 305 Q N -0.178 119.474 119.800 -0.246 0.000 2.079 305 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 305 Q C 2.109 177.864 176.000 -0.409 0.000 0.974 305 Q CA 1.069 56.635 55.803 -0.396 0.000 0.840 305 Q CB -0.647 27.785 28.738 -0.509 0.000 0.898 305 Q HN 0.564 nan 8.270 nan 0.000 0.430 306 H N 0.157 118.897 119.070 -0.549 0.000 2.319 306 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 306 H C 1.744 176.959 175.328 -0.189 0.000 1.092 306 H CA 1.893 57.666 56.048 -0.459 0.000 1.302 306 H CB -0.360 29.096 29.762 -0.509 0.000 1.373 306 H HN 0.180 nan 8.280 nan 0.000 0.497 307 F N 0.282 120.080 119.950 -0.253 0.000 2.134 307 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 307 F C 2.149 177.677 175.800 -0.454 0.000 1.097 307 F CA 1.279 59.102 58.000 -0.295 0.000 1.264 307 F CB -0.822 38.031 39.000 -0.246 0.000 1.001 307 F HN 0.330 nan 8.300 nan 0.000 0.479 308 L N 0.460 121.267 121.223 -0.693 0.000 2.109 308 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 308 L C 2.057 178.546 176.870 -0.635 0.000 1.086 308 L CA 1.857 56.139 54.840 -0.930 0.000 0.760 308 L CB -0.630 40.813 42.059 -1.026 0.000 0.910 308 L HN 0.050 nan 8.230 nan 0.000 0.437 309 K N -1.874 118.226 120.400 -0.499 0.000 2.354 309 K HA 0.175 4.494 4.320 -0.001 0.000 0.194 309 K C 0.164 176.558 176.600 -0.343 0.000 1.045 309 K CA 0.143 56.200 56.287 -0.384 0.000 1.026 309 K CB 0.324 32.627 32.500 -0.328 0.000 0.866 309 K HN 0.203 nan 8.250 nan 0.000 0.530 310 T N 3.803 118.113 114.554 -0.407 0.000 2.806 310 T HA 0.218 4.568 4.350 -0.001 0.000 0.290 310 T C -2.591 171.948 174.700 -0.269 0.000 0.966 310 T CA -1.585 60.302 62.100 -0.355 0.000 1.060 310 T CB 1.357 69.891 68.868 -0.557 0.000 0.927 310 T HN -0.119 nan 8.240 nan 0.000 0.485 311 P HA 0.072 nan 4.420 nan 0.000 0.264 311 P C 1.066 178.286 177.300 -0.134 0.000 1.183 311 P CA -0.020 62.989 63.100 -0.152 0.000 0.763 311 P CB 0.432 32.061 31.700 -0.118 0.000 0.807 312 L N 2.589 123.741 121.223 -0.118 0.000 2.081 312 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 312 L C 2.250 179.070 176.870 -0.083 0.000 1.080 312 L CA 1.664 56.450 54.840 -0.090 0.000 0.754 312 L CB -0.813 41.200 42.059 -0.078 0.000 0.893 312 L HN 0.551 nan 8.230 nan 0.000 0.433 313 E N 2.088 122.235 120.200 -0.090 0.000 2.338 313 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 313 E C 0.941 177.498 176.600 -0.071 0.000 1.007 313 E CA 1.107 57.452 56.400 -0.092 0.000 0.849 313 E CB -0.099 29.543 29.700 -0.096 0.000 0.774 313 E HN 0.669 nan 8.360 nan 0.000 0.506 314 K N 0.270 120.640 120.400 -0.051 0.000 2.706 314 K HA 0.244 4.563 4.320 -0.001 0.000 0.203 314 K C 0.076 176.702 176.600 0.043 0.000 1.102 314 K CA -0.551 55.739 56.287 0.004 0.000 1.058 314 K CB 0.083 32.589 32.500 0.009 0.000 0.779 314 K HN -0.186 nan 8.250 nan 0.000 0.483 315 N N 1.652 120.355 118.700 0.004 0.000 2.457 315 N HA 0.211 4.951 4.740 -0.001 0.000 0.250 315 N C 0.661 176.276 175.510 0.175 0.000 0.982 315 N CA 0.130 53.197 53.050 0.029 0.000 0.941 315 N CB 1.702 40.161 38.487 -0.046 0.000 1.120 315 N HN 0.284 nan 8.380 nan 0.000 0.505 316 A N 6.874 129.958 122.820 0.440 0.000 1.859 316 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 316 A C -0.575 177.050 177.584 0.068 0.000 1.198 316 A CA 1.400 53.558 52.037 0.201 0.000 0.629 316 A CB -1.322 17.761 19.000 0.139 0.000 0.830 316 A HN 0.641 nan 8.150 nan 0.000 0.446 317 P HA -0.086 nan 4.420 nan 0.000 0.218 317 P C 1.623 178.906 177.300 -0.028 0.000 1.149 317 P CA 1.469 64.545 63.100 -0.041 0.000 0.817 317 P CB -0.281 31.339 31.700 -0.135 0.000 0.785 318 V N 0.461 120.405 119.914 0.050 0.000 2.295 318 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 318 V C 2.809 178.872 176.094 -0.053 0.000 1.049 318 V CA 1.587 63.911 62.300 0.041 0.000 1.024 318 V CB -1.276 30.599 31.823 0.087 0.000 0.648 318 V HN 0.011 nan 8.190 nan 0.000 0.447 319 L N -0.732 120.431 121.223 -0.100 0.000 2.046 319 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 319 L C 2.445 179.204 176.870 -0.184 0.000 1.077 319 L CA 1.482 56.188 54.840 -0.224 0.000 0.747 319 L CB -0.591 41.214 42.059 -0.423 0.000 0.896 319 L HN 0.306 nan 8.230 nan 0.000 0.432 320 L N -0.296 120.855 121.223 -0.119 0.000 2.046 320 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 320 L C 2.918 179.771 176.870 -0.029 0.000 1.077 320 L CA 1.188 55.999 54.840 -0.049 0.000 0.747 320 L CB -0.768 41.249 42.059 -0.071 0.000 0.896 320 L HN 0.250 nan 8.230 nan 0.000 0.432 321 A N 0.149 122.933 122.820 -0.060 0.000 1.902 321 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 321 A C 2.257 179.794 177.584 -0.078 0.000 1.181 321 A CA 1.493 53.482 52.037 -0.080 0.000 0.623 321 A CB -0.680 18.263 19.000 -0.096 0.000 0.818 321 A HN 0.359 nan 8.150 nan 0.000 0.443 322 L N -0.821 120.357 121.223 -0.075 0.000 2.056 322 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 322 L C 2.538 179.404 176.870 -0.006 0.000 1.078 322 L CA 0.888 55.690 54.840 -0.062 0.000 0.749 322 L CB -0.498 41.500 42.059 -0.101 0.000 0.901 322 L HN 0.367 nan 8.230 nan 0.000 0.433 323 L N -0.520 120.701 121.223 -0.004 0.000 2.046 323 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 323 L C 2.681 179.645 176.870 0.157 0.000 1.077 323 L CA 1.421 56.293 54.840 0.054 0.000 0.747 323 L CB -1.159 40.987 42.059 0.145 0.000 0.896 323 L HN 0.301 nan 8.230 nan 0.000 0.432 324 G N 0.368 109.284 108.800 0.193 0.000 2.446 324 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 324 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 324 G C 1.528 176.594 174.900 0.277 0.000 1.168 324 G CA 0.596 45.851 45.100 0.258 0.000 0.771 324 G HN 0.166 nan 8.290 nan 0.000 0.551 325 I N -0.092 120.581 120.570 0.172 0.000 2.163 325 I HA -0.170 4.000 4.170 -0.001 0.000 0.243 325 I C 2.436 178.749 176.117 0.326 0.000 1.085 325 I CA 0.954 62.389 61.300 0.225 0.000 1.347 325 I CB -1.143 36.901 38.000 0.072 0.000 1.044 325 I HN 0.486 nan 8.210 nan 0.000 0.408 326 W N 1.390 122.706 121.300 0.026 0.000 2.318 326 W HA -0.317 4.342 4.660 -0.002 0.000 0.313 326 W C 2.537 179.125 176.519 0.115 0.000 1.221 326 W CA 1.515 58.846 57.345 -0.022 0.000 1.266 326 W CB -0.423 28.905 29.460 -0.221 0.000 1.150 326 W HN 0.099 nan 8.180 nan 0.000 0.496 327 Y N 0.289 120.778 120.300 0.315 0.000 2.263 327 Y HA -0.116 4.435 4.550 0.002 0.000 0.292 327 Y C 2.443 178.460 175.900 0.194 0.000 1.130 327 Y CA 1.349 59.567 58.100 0.197 0.000 1.179 327 Y CB -1.121 37.451 38.460 0.186 0.000 0.998 327 Y HN -0.093 nan 8.280 nan 0.000 0.532 328 I N -0.195 120.603 120.570 0.379 0.000 2.235 328 I HA -0.251 3.919 4.170 -0.001 0.000 0.241 328 I C 1.324 177.592 176.117 0.252 0.000 1.085 328 I CA 1.596 63.088 61.300 0.321 0.000 1.378 328 I CB -0.275 37.975 38.000 0.417 0.000 1.076 328 I HN 0.148 nan 8.210 nan 0.000 0.415 329 N N -1.127 117.746 118.700 0.289 0.000 2.392 329 N HA 0.013 4.753 4.740 -0.001 0.000 0.177 329 N C 1.390 176.974 175.510 0.123 0.000 1.066 329 N CA 0.375 53.602 53.050 0.295 0.000 0.895 329 N CB 0.308 39.091 38.487 0.493 0.000 0.988 329 N HN 0.301 nan 8.380 nan 0.000 0.457 330 C N -1.331 117.896 119.300 -0.121 0.000 2.406 330 C HA 0.220 4.680 4.460 -0.001 0.000 0.343 330 C C 1.820 176.283 174.990 -0.879 0.000 1.397 330 C CA -0.189 58.425 59.018 -0.673 0.000 2.069 330 C CB -0.780 26.309 27.740 -1.086 0.000 2.374 330 C HN 0.413 nan 8.230 nan 0.000 0.545 331 Y N 1.168 121.193 120.300 -0.459 0.000 2.448 331 Y HA 0.263 4.814 4.550 0.001 0.000 0.289 331 Y C 2.137 178.026 175.900 -0.019 0.000 1.114 331 Y CA 1.330 59.343 58.100 -0.145 0.000 1.235 331 Y CB -0.192 38.287 38.460 0.031 0.000 1.045 331 Y HN 0.421 nan 8.280 nan 0.000 0.554 332 G N -0.353 108.533 108.800 0.142 0.000 2.149 332 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.235 332 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.235 332 G C -0.243 174.739 174.900 0.136 0.000 1.018 332 G CA -0.156 45.015 45.100 0.120 0.000 0.728 332 G HN 0.268 nan 8.290 nan 0.000 0.508 333 C N 0.757 120.166 119.300 0.182 0.000 2.627 333 C HA 0.323 4.783 4.460 -0.001 0.000 0.404 333 C C 1.851 176.929 174.990 0.146 0.000 1.340 333 C CA -0.041 59.069 59.018 0.153 0.000 1.758 333 C CB 0.341 28.178 27.740 0.161 0.000 2.501 333 C HN 0.623 nan 8.230 nan 0.000 0.588 334 E N 0.669 120.932 120.200 0.106 0.000 2.216 334 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 334 E C 1.156 177.834 176.600 0.130 0.000 0.988 334 E CA 0.966 57.418 56.400 0.087 0.000 0.834 334 E CB 0.268 29.989 29.700 0.036 0.000 0.772 334 E HN 0.897 nan 8.360 nan 0.000 0.479 335 T N -2.186 112.475 114.554 0.179 0.000 2.930 335 T HA 0.432 4.782 4.350 -0.001 0.000 0.290 335 T C -1.043 173.861 174.700 0.340 0.000 1.052 335 T CA -0.901 61.369 62.100 0.284 0.000 1.017 335 T CB 2.143 71.228 68.868 0.361 0.000 1.137 335 T HN 0.043 nan 8.240 nan 0.000 0.511 336 H N -0.055 119.157 119.070 0.236 0.000 2.840 336 H HA 0.658 5.215 4.556 0.002 0.000 0.340 336 H C -0.818 174.444 175.328 -0.108 0.000 1.004 336 H CA -0.207 55.901 56.048 0.100 0.000 1.288 336 H CB 1.247 31.083 29.762 0.124 0.000 1.607 336 H HN 1.066 nan 8.280 nan 0.000 0.522 337 A N 5.727 128.142 122.820 -0.675 0.000 2.290 337 A HA 0.551 4.871 4.320 -0.001 0.000 0.310 337 A C -0.954 176.236 177.584 -0.656 0.000 1.202 337 A CA -0.708 50.753 52.037 -0.959 0.000 0.837 337 A CB 0.409 18.717 19.000 -1.154 0.000 1.139 337 A HN 0.699 nan 8.150 nan 0.000 0.509 338 L N 3.287 124.247 121.223 -0.438 0.000 2.298 338 L HA 0.422 4.762 4.340 -0.001 0.000 0.284 338 L C -0.911 175.888 176.870 -0.118 0.000 1.013 338 L CA -0.122 54.628 54.840 -0.151 0.000 0.824 338 L CB 1.140 43.216 42.059 0.028 0.000 1.221 338 L HN 0.609 nan 8.230 nan 0.000 0.418 339 L N 5.878 127.036 121.223 -0.109 0.000 2.457 339 L HA 0.378 4.717 4.340 -0.001 0.000 0.252 339 L C -2.336 174.628 176.870 0.156 0.000 1.132 339 L CA -1.603 53.185 54.840 -0.087 0.000 0.938 339 L CB 1.134 42.938 42.059 -0.425 0.000 1.246 339 L HN 0.330 nan 8.230 nan 0.000 0.476 340 P HA 0.054 nan 4.420 nan 0.000 0.282 340 P C -0.868 176.607 177.300 0.293 0.000 1.262 340 P CA -0.158 63.103 63.100 0.268 0.000 0.773 340 P CB 0.586 32.373 31.700 0.145 0.000 0.879 341 Y N 2.613 123.030 120.300 0.196 0.000 2.735 341 Y HA 0.262 4.806 4.550 -0.008 0.000 0.354 341 Y C 0.654 176.626 175.900 0.121 0.000 1.288 341 Y CA 0.290 58.495 58.100 0.175 0.000 1.836 341 Y CB -0.225 38.391 38.460 0.260 0.000 1.920 341 Y HN 0.346 nan 8.280 nan 0.000 0.438 342 D N 0.766 121.267 120.400 0.170 0.000 2.484 342 D HA -0.001 4.639 4.640 -0.001 0.000 0.206 342 D C 0.328 176.699 176.300 0.120 0.000 1.322 342 D CA -0.138 53.959 54.000 0.162 0.000 0.913 342 D CB 1.405 42.337 40.800 0.220 0.000 1.559 342 D HN 0.197 nan 8.370 nan 0.000 0.565 343 Q N 2.470 122.286 119.800 0.028 0.000 2.124 343 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 343 Q C 1.214 177.269 176.000 0.091 0.000 0.977 343 Q CA 1.703 57.489 55.803 -0.029 0.000 0.850 343 Q CB -0.197 28.425 28.738 -0.194 0.000 0.901 343 Q HN 0.685 nan 8.270 nan 0.000 0.429 344 Y N -1.054 119.338 120.300 0.153 0.000 2.333 344 Y HA -0.132 4.419 4.550 0.001 0.000 0.290 344 Y C 1.481 177.506 175.900 0.209 0.000 1.144 344 Y CA 0.563 58.776 58.100 0.188 0.000 1.228 344 Y CB 0.053 38.600 38.460 0.145 0.000 0.985 344 Y HN 0.120 nan 8.280 nan 0.000 0.542 345 M N 0.245 120.035 119.600 0.317 0.000 2.608 345 M HA -0.005 4.475 4.480 -0.001 0.000 0.224 345 M C 1.202 177.635 176.300 0.222 0.000 1.204 345 M CA 0.275 55.705 55.300 0.216 0.000 0.984 345 M CB -0.422 32.246 32.600 0.112 0.000 1.691 345 M HN 0.453 nan 8.290 nan 0.000 0.469 346 H N -1.388 117.762 119.070 0.134 0.000 2.543 346 H HA 0.035 4.590 4.556 -0.001 0.000 0.286 346 H C 1.472 176.866 175.328 0.109 0.000 1.037 346 H CA 0.816 56.927 56.048 0.105 0.000 1.250 346 H CB 0.091 29.890 29.762 0.062 0.000 1.373 346 H HN 0.099 nan 8.280 nan 0.000 0.580 347 R N -0.439 119.876 120.500 -0.307 0.000 2.432 347 R HA 0.105 4.444 4.340 -0.001 0.000 0.260 347 R C 0.794 177.084 176.300 -0.018 0.000 0.935 347 R CA -0.247 55.718 56.100 -0.226 0.000 1.080 347 R CB -0.835 29.233 30.300 -0.388 0.000 1.155 347 R HN 0.360 nan 8.270 nan 0.000 0.531 348 F N 1.686 121.606 119.950 -0.051 0.000 2.102 348 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 348 F C 2.116 177.987 175.800 0.119 0.000 1.105 348 F CA 1.679 59.702 58.000 0.039 0.000 1.239 348 F CB -0.061 38.995 39.000 0.093 0.000 0.991 348 F HN 0.098 nan 8.300 nan 0.000 0.474 349 A N 0.254 123.194 122.820 0.200 0.000 1.902 349 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 349 A C 2.391 179.987 177.584 0.020 0.000 1.181 349 A CA 1.847 53.941 52.037 0.096 0.000 0.623 349 A CB -1.586 17.472 19.000 0.097 0.000 0.818 349 A HN 0.478 nan 8.150 nan 0.000 0.443 350 A N -1.563 121.260 122.820 0.004 0.000 1.940 350 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 350 A C 2.130 179.644 177.584 -0.118 0.000 1.176 350 A CA 1.733 53.745 52.037 -0.042 0.000 0.631 350 A CB -0.812 18.161 19.000 -0.045 0.000 0.814 350 A HN 0.756 nan 8.150 nan 0.000 0.446 351 Y N -0.807 119.311 120.300 -0.304 0.000 2.145 351 Y HA -0.191 4.358 4.550 -0.002 0.000 0.286 351 Y C 1.801 177.350 175.900 -0.584 0.000 1.145 351 Y CA 1.958 59.760 58.100 -0.498 0.000 1.148 351 Y CB -0.409 37.639 38.460 -0.686 0.000 0.981 351 Y HN 0.282 nan 8.280 nan 0.000 0.507 352 F N 0.260 120.011 119.950 -0.332 0.000 2.661 352 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 352 F C 2.283 177.926 175.800 -0.261 0.000 1.137 352 F CA 0.629 58.405 58.000 -0.374 0.000 1.454 352 F CB -0.194 38.564 39.000 -0.403 0.000 1.103 352 F HN 0.124 nan 8.300 nan 0.000 0.577 353 Q N 0.092 119.845 119.800 -0.078 0.000 2.061 353 Q HA -0.306 4.033 4.340 -0.001 0.000 0.204 353 Q C 2.232 178.154 176.000 -0.130 0.000 0.984 353 Q CA 1.959 57.726 55.803 -0.061 0.000 0.846 353 Q CB -0.296 28.414 28.738 -0.046 0.000 0.902 353 Q HN 0.516 nan 8.270 nan 0.000 0.421 354 Q N -0.383 119.262 119.800 -0.259 0.000 2.049 354 Q HA -0.128 4.212 4.340 -0.001 0.000 0.198 354 Q C 2.104 177.902 176.000 -0.337 0.000 0.971 354 Q CA 1.373 56.997 55.803 -0.298 0.000 0.833 354 Q CB -0.272 28.242 28.738 -0.374 0.000 0.896 354 Q HN 0.436 nan 8.270 nan 0.000 0.434 355 G N 0.901 109.393 108.800 -0.512 0.000 2.476 355 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.218 355 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.218 355 G C 1.221 176.060 174.900 -0.102 0.000 1.164 355 G CA 1.214 46.053 45.100 -0.435 0.000 0.768 355 G HN 0.405 nan 8.290 nan 0.000 0.560 356 D N 0.010 120.424 120.400 0.023 0.000 2.146 356 D HA 0.039 4.678 4.640 -0.001 0.000 0.209 356 D C 2.774 179.100 176.300 0.043 0.000 0.973 356 D CA 0.636 54.683 54.000 0.078 0.000 0.860 356 D CB -0.116 40.743 40.800 0.100 0.000 1.015 356 D HN 0.291 nan 8.370 nan 0.000 0.465 357 M N 0.276 119.881 119.600 0.009 0.000 2.200 357 M HA -0.044 4.436 4.480 -0.001 0.000 0.265 357 M C 2.156 178.447 176.300 -0.014 0.000 1.066 357 M CA 0.966 56.270 55.300 0.007 0.000 1.127 357 M CB -0.080 32.520 32.600 -0.001 0.000 1.379 357 M HN -0.016 nan 8.290 nan 0.000 0.420 358 E N -0.116 120.054 120.200 -0.050 0.000 2.208 358 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 358 E C 1.821 178.405 176.600 -0.027 0.000 0.988 358 E CA 0.935 57.305 56.400 -0.050 0.000 0.828 358 E CB 0.281 29.928 29.700 -0.089 0.000 0.763 358 E HN 0.370 nan 8.360 nan 0.000 0.478 359 S N 0.828 116.515 115.700 -0.021 0.000 2.345 359 S HA -0.034 4.436 4.470 -0.001 0.000 0.219 359 S C 1.316 175.924 174.600 0.014 0.000 1.031 359 S CA 0.956 59.151 58.200 -0.008 0.000 0.984 359 S CB -0.006 63.209 63.200 0.026 0.000 0.874 359 S HN 0.265 nan 8.310 nan 0.000 0.451 360 N N 0.569 119.309 118.700 0.066 0.000 2.187 360 N HA 0.182 4.921 4.740 -0.001 0.000 0.212 360 N C 0.392 175.932 175.510 0.050 0.000 1.152 360 N CA 0.030 53.157 53.050 0.129 0.000 0.872 360 N CB 0.508 39.185 38.487 0.317 0.000 1.025 360 N HN 0.297 nan 8.380 nan 0.000 0.514 361 G N 1.106 109.921 108.800 0.025 0.000 3.101 361 G HA2 0.150 4.109 3.960 -0.001 0.000 0.272 361 G HA3 0.150 4.109 3.960 -0.001 0.000 0.272 361 G C 0.180 175.097 174.900 0.029 0.000 0.801 361 G CA 0.007 45.105 45.100 -0.004 0.000 1.978 361 G HN -0.134 nan 8.290 nan 0.000 0.591 362 K N 0.444 120.865 120.400 0.035 0.000 2.482 362 K HA 0.335 4.655 4.320 -0.001 0.000 0.257 362 K C -0.506 176.182 176.600 0.146 0.000 0.969 362 K CA -0.967 55.390 56.287 0.118 0.000 0.842 362 K CB 2.026 34.587 32.500 0.101 0.000 1.359 362 K HN 0.454 nan 8.250 nan 0.000 0.441 363 Y N -1.331 118.944 120.300 -0.041 0.000 2.666 363 Y HA 0.415 4.965 4.550 -0.001 0.000 0.260 363 Y C -0.258 175.613 175.900 -0.049 0.000 1.089 363 Y CA -0.571 57.478 58.100 -0.084 0.000 1.246 363 Y CB 0.844 39.251 38.460 -0.089 0.000 1.353 363 Y HN 0.152 nan 8.280 nan 0.000 0.558 364 I N 3.290 123.671 120.570 -0.315 0.000 2.378 364 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 364 I C 0.547 176.640 176.117 -0.040 0.000 0.992 364 I CA -0.683 60.446 61.300 -0.286 0.000 1.154 364 I CB 1.536 39.334 38.000 -0.337 0.000 1.315 364 I HN 0.318 nan 8.210 nan 0.000 0.448 365 T N 1.911 116.457 114.554 -0.014 0.000 2.824 365 T HA 0.263 4.613 4.350 -0.001 0.000 0.277 365 T C 1.163 175.914 174.700 0.085 0.000 0.975 365 T CA -0.539 61.605 62.100 0.073 0.000 0.966 365 T CB 1.524 70.424 68.868 0.054 0.000 1.054 365 T HN 0.639 nan 8.240 nan 0.000 0.533 366 K N 0.183 120.611 120.400 0.046 0.000 2.113 366 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 366 K C 2.354 178.847 176.600 -0.178 0.000 1.047 366 K CA 1.761 57.904 56.287 -0.240 0.000 0.928 366 K CB -0.503 31.739 32.500 -0.430 0.000 0.716 366 K HN 0.732 nan 8.250 nan 0.000 0.446 367 S N -1.504 114.143 115.700 -0.088 0.000 2.522 367 S HA 0.065 4.535 4.470 -0.001 0.000 0.227 367 S C 1.407 175.980 174.600 -0.045 0.000 0.986 367 S CA 0.740 58.900 58.200 -0.065 0.000 0.929 367 S CB 0.207 63.382 63.200 -0.042 0.000 0.769 367 S HN 0.555 nan 8.310 nan 0.000 0.529 368 G N 0.600 109.379 108.800 -0.035 0.000 2.194 368 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.236 368 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.236 368 G C 0.258 175.119 174.900 -0.066 0.000 0.987 368 G CA -0.081 44.993 45.100 -0.044 0.000 0.635 368 G HN 1.297 nan 8.290 nan 0.000 0.520 369 A N 0.549 123.338 122.820 -0.052 0.000 2.425 369 A HA 0.646 4.965 4.320 -0.001 0.000 0.249 369 A C 0.859 178.390 177.584 -0.088 0.000 1.084 369 A CA 0.265 52.271 52.037 -0.053 0.000 0.781 369 A CB 0.292 19.278 19.000 -0.024 0.000 1.019 369 A HN 0.591 nan 8.150 nan 0.000 0.490 370 R N 1.435 121.879 120.500 -0.094 0.000 2.491 370 R HA 0.287 4.626 4.340 -0.001 0.000 0.283 370 R C 0.199 176.442 176.300 -0.095 0.000 1.072 370 R CA -0.030 56.001 56.100 -0.116 0.000 1.048 370 R CB 0.308 30.585 30.300 -0.038 0.000 0.983 370 R HN 0.752 nan 8.270 nan 0.000 0.450 371 V N 1.532 121.354 119.914 -0.153 0.000 2.872 371 V HA 0.036 4.155 4.120 -0.001 0.000 0.307 371 V C 0.345 176.291 176.094 -0.248 0.000 1.072 371 V CA -0.142 61.961 62.300 -0.328 0.000 1.148 371 V CB 1.086 32.511 31.823 -0.663 0.000 0.954 371 V HN 0.919 nan 8.190 nan 0.000 0.490 372 D N 1.583 121.857 120.400 -0.211 0.000 2.772 372 D HA 0.245 4.884 4.640 -0.001 0.000 0.272 372 D C -0.033 176.274 176.300 0.010 0.000 1.314 372 D CA -0.001 53.966 54.000 -0.056 0.000 0.835 372 D CB -0.526 40.295 40.800 0.035 0.000 1.080 372 D HN 1.048 nan 8.370 nan 0.000 0.482 373 H N -3.653 115.399 119.070 -0.031 0.000 2.990 373 H HA 0.506 5.062 4.556 -0.001 0.000 0.336 373 H C -0.651 174.601 175.328 -0.126 0.000 1.306 373 H CA -1.042 54.979 56.048 -0.045 0.000 1.118 373 H CB 0.431 30.157 29.762 -0.060 0.000 1.856 373 H HN -0.296 nan 8.280 nan 0.000 0.538 374 Q N 0.771 120.586 119.800 0.025 0.000 2.373 374 Q HA 0.288 4.627 4.340 -0.001 0.000 0.255 374 Q C 0.285 176.000 176.000 -0.475 0.000 0.980 374 Q CA 0.645 56.359 55.803 -0.149 0.000 0.882 374 Q CB 1.585 30.295 28.738 -0.048 0.000 1.249 374 Q HN 0.980 nan 8.270 nan 0.000 0.438 375 T N -2.438 111.690 114.554 -0.709 0.000 2.628 375 T HA 0.541 4.891 4.350 -0.001 0.000 0.223 375 T C 0.587 174.616 174.700 -1.118 0.000 0.959 375 T CA -0.245 60.961 62.100 -1.490 0.000 1.113 375 T CB -0.372 67.990 68.868 -0.844 0.000 2.140 375 T HN 0.580 nan 8.240 nan 0.000 0.516 376 G N 3.126 111.536 108.800 -0.651 0.000 2.391 376 G HA2 0.458 4.418 3.960 -0.001 0.000 0.234 376 G HA3 0.458 4.418 3.960 -0.001 0.000 0.234 376 G C -2.237 172.655 174.900 -0.013 0.000 1.284 376 G CA -0.659 44.385 45.100 -0.093 0.000 0.873 376 G HN 0.684 nan 8.290 nan 0.000 0.549 377 P HA 0.358 nan 4.420 nan 0.000 0.280 377 P C -0.197 177.178 177.300 0.125 0.000 1.272 377 P CA -0.751 62.429 63.100 0.134 0.000 0.819 377 P CB 1.382 33.216 31.700 0.222 0.000 1.122 378 I N 0.602 121.251 120.570 0.131 0.000 2.396 378 I HA 0.104 4.274 4.170 -0.001 0.000 0.289 378 I C 0.313 176.589 176.117 0.265 0.000 1.056 378 I CA -0.423 60.959 61.300 0.137 0.000 1.365 378 I CB 0.685 38.727 38.000 0.070 0.000 1.407 378 I HN -0.028 nan 8.210 nan 0.000 0.509 379 V N 7.553 127.604 119.914 0.229 0.000 2.481 379 V HA 0.472 4.592 4.120 -0.001 0.000 0.286 379 V C -0.299 175.975 176.094 0.299 0.000 1.042 379 V CA -0.254 62.193 62.300 0.245 0.000 0.928 379 V CB 1.153 33.067 31.823 0.152 0.000 0.986 379 V HN 0.827 nan 8.190 nan 0.000 0.462 380 W N 2.667 123.957 121.300 -0.017 0.000 2.959 380 W HA 0.819 5.475 4.660 -0.007 0.000 0.358 380 W C -0.310 176.162 176.519 -0.077 0.000 1.228 380 W CA -0.634 56.670 57.345 -0.069 0.000 1.183 380 W CB 1.226 30.608 29.460 -0.129 0.000 1.467 380 W HN 1.069 nan 8.180 nan 0.000 0.578 381 G N 0.824 109.574 108.800 -0.083 0.000 2.345 381 G HA2 0.342 4.302 3.960 -0.001 0.000 0.310 381 G HA3 0.342 4.302 3.960 -0.001 0.000 0.310 381 G C -2.003 172.945 174.900 0.080 0.000 1.476 381 G CA -0.903 44.049 45.100 -0.247 0.000 0.978 381 G HN 0.538 nan 8.290 nan 0.000 0.656 382 E N -0.210 120.136 120.200 0.244 0.000 2.393 382 E HA 0.572 4.922 4.350 -0.001 0.000 0.273 382 E C -2.617 174.084 176.600 0.169 0.000 0.918 382 E CA -1.528 55.032 56.400 0.268 0.000 0.773 382 E CB 2.562 32.507 29.700 0.409 0.000 1.275 382 E HN 0.269 nan 8.360 nan 0.000 0.451 383 P HA 0.103 nan 4.420 nan 0.000 0.268 383 P C -0.079 177.092 177.300 -0.214 0.000 1.205 383 P CA -0.020 63.070 63.100 -0.016 0.000 0.771 383 P CB 0.456 32.167 31.700 0.020 0.000 0.858 384 G N 0.648 109.108 108.800 -0.566 0.000 2.467 384 G HA2 0.325 4.284 3.960 -0.001 0.000 0.257 384 G HA3 0.325 4.284 3.960 -0.001 0.000 0.257 384 G C 0.920 175.397 174.900 -0.705 0.000 1.227 384 G CA -0.312 44.074 45.100 -1.191 0.000 0.835 384 G HN 0.520 nan 8.290 nan 0.000 0.556 385 T N -0.782 113.531 114.554 -0.402 0.000 3.129 385 T HA -0.032 4.317 4.350 -0.001 0.000 0.251 385 T C 1.691 176.238 174.700 -0.254 0.000 1.117 385 T CA 0.377 62.279 62.100 -0.329 0.000 1.034 385 T CB -0.151 68.700 68.868 -0.030 0.000 0.968 385 T HN 0.399 nan 8.240 nan 0.000 0.526 386 N N 2.293 120.860 118.700 -0.221 0.000 2.094 386 N HA -0.036 4.704 4.740 -0.001 0.000 0.191 386 N C 2.160 177.519 175.510 -0.253 0.000 1.023 386 N CA 1.656 54.616 53.050 -0.149 0.000 0.857 386 N CB -0.894 37.532 38.487 -0.102 0.000 1.013 386 N HN 0.569 nan 8.380 nan 0.000 0.426 387 G N 0.549 109.090 108.800 -0.432 0.000 2.475 387 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.220 387 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.220 387 G C 1.314 175.485 174.900 -1.215 0.000 1.125 387 G CA 0.698 45.266 45.100 -0.887 0.000 0.755 387 G HN 0.388 nan 8.290 nan 0.000 0.565 388 Q N -0.515 118.502 119.800 -1.305 0.000 2.234 388 Q HA -0.091 4.248 4.340 -0.001 0.000 0.206 388 Q C 1.521 177.123 176.000 -0.663 0.000 0.980 388 Q CA 1.075 56.170 55.803 -1.179 0.000 0.869 388 Q CB -0.094 28.157 28.738 -0.811 0.000 0.912 388 Q HN 0.647 nan 8.270 nan 0.000 0.436 389 H N -2.021 116.832 119.070 -0.361 0.000 2.505 389 H HA 0.393 4.957 4.556 0.012 0.000 0.289 389 H C 0.697 175.942 175.328 -0.138 0.000 1.052 389 H CA 0.470 56.407 56.048 -0.184 0.000 1.156 389 H CB 0.802 30.477 29.762 -0.144 0.000 1.507 389 H HN 0.253 nan 8.280 nan 0.000 0.548 390 A N 0.526 123.268 122.820 -0.131 0.000 1.949 390 A HA 0.142 4.462 4.320 -0.001 0.000 0.200 390 A C 0.973 178.626 177.584 0.114 0.000 1.832 390 A CA 0.031 52.063 52.037 -0.009 0.000 1.004 390 A CB -0.132 18.885 19.000 0.028 0.000 1.102 390 A HN 0.214 nan 8.150 nan 0.000 0.595 391 F N -3.651 116.448 119.950 0.248 0.000 2.798 391 F HA 0.475 5.010 4.527 0.014 0.000 0.328 391 F C 1.130 177.168 175.800 0.397 0.000 1.098 391 F CA -0.697 57.481 58.000 0.297 0.000 1.172 391 F CB -0.062 39.144 39.000 0.344 0.000 1.072 391 F HN 0.075 nan 8.300 nan 0.000 0.555 392 Y N 1.823 122.130 120.300 0.012 0.000 2.403 392 Y HA -0.136 4.412 4.550 -0.003 0.000 0.291 392 Y C 2.678 178.759 175.900 0.302 0.000 1.143 392 Y CA 1.260 59.477 58.100 0.194 0.000 1.257 392 Y CB -0.914 37.641 38.460 0.158 0.000 0.984 392 Y HN 0.316 nan 8.280 nan 0.000 0.550 393 Q N 0.750 120.764 119.800 0.356 0.000 2.096 393 Q HA -0.233 4.107 4.340 -0.001 0.000 0.208 393 Q C 2.196 178.335 176.000 0.232 0.000 0.993 393 Q CA 2.093 58.048 55.803 0.254 0.000 0.862 393 Q CB -0.824 28.007 28.738 0.155 0.000 0.915 393 Q HN 0.612 nan 8.270 nan 0.000 0.416 394 L N -0.715 120.651 121.223 0.239 0.000 2.109 394 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 394 L C 2.166 179.136 176.870 0.166 0.000 1.086 394 L CA 1.037 55.985 54.840 0.179 0.000 0.760 394 L CB -0.157 42.004 42.059 0.171 0.000 0.910 394 L HN 0.357 nan 8.230 nan 0.000 0.437 395 I N -0.983 119.707 120.570 0.201 0.000 2.226 395 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 395 I C 2.346 178.460 176.117 -0.006 0.000 1.100 395 I CA 1.047 62.385 61.300 0.063 0.000 1.374 395 I CB -0.664 37.301 38.000 -0.057 0.000 1.057 395 I HN 0.365 nan 8.210 nan 0.000 0.413 396 H N 0.395 119.549 119.070 0.140 0.000 2.403 396 H HA 0.047 4.623 4.556 0.033 0.000 0.298 396 H C 1.248 176.606 175.328 0.051 0.000 1.059 396 H CA 1.113 57.259 56.048 0.162 0.000 1.363 396 H CB 0.334 30.283 29.762 0.311 0.000 1.410 396 H HN 0.469 nan 8.280 nan 0.000 0.528 397 Q N -0.130 119.740 119.800 0.116 0.000 2.064 397 Q HA 0.210 4.550 4.340 -0.001 0.000 0.213 397 Q C 0.714 176.717 176.000 0.004 0.000 0.779 397 Q CA -0.294 55.498 55.803 -0.018 0.000 1.032 397 Q CB 1.955 30.605 28.738 -0.146 0.000 1.203 397 Q HN 0.213 nan 8.270 nan 0.000 0.457 398 G N 0.378 109.202 108.800 0.040 0.000 2.509 398 G HA2 0.182 4.141 3.960 -0.001 0.000 0.269 398 G HA3 0.182 4.141 3.960 -0.001 0.000 0.269 398 G C 0.662 175.573 174.900 0.019 0.000 1.416 398 G CA 0.176 45.294 45.100 0.031 0.000 1.052 398 G HN 0.168 nan 8.290 nan 0.000 0.542 399 T N -2.667 111.897 114.554 0.017 0.000 3.174 399 T HA 0.404 4.753 4.350 -0.001 0.000 0.269 399 T C 0.286 174.998 174.700 0.019 0.000 1.017 399 T CA -0.238 61.870 62.100 0.014 0.000 0.899 399 T CB 0.169 69.042 68.868 0.008 0.000 1.077 399 T HN 0.183 nan 8.240 nan 0.000 0.552 400 K N 1.453 121.866 120.400 0.022 0.000 2.207 400 K HA 0.595 4.914 4.320 -0.001 0.000 0.255 400 K C -0.734 175.880 176.600 0.023 0.000 0.941 400 K CA -0.647 55.655 56.287 0.024 0.000 0.825 400 K CB 1.986 34.499 32.500 0.021 0.000 1.119 400 K HN 0.217 nan 8.250 nan 0.000 0.430 401 M N 4.594 124.205 119.600 0.019 0.000 2.108 401 M HA 0.403 4.883 4.480 -0.001 0.000 0.354 401 M C -1.271 175.016 176.300 -0.021 0.000 1.229 401 M CA -0.228 55.059 55.300 -0.022 0.000 1.081 401 M CB 0.306 32.885 32.600 -0.035 0.000 1.606 401 M HN 0.552 nan 8.290 nan 0.000 0.467 402 I N 7.799 128.340 120.570 -0.049 0.000 2.521 402 I HA 0.354 4.523 4.170 -0.001 0.000 0.277 402 I C -2.276 173.770 176.117 -0.117 0.000 1.054 402 I CA -1.899 59.398 61.300 -0.006 0.000 1.117 402 I CB 1.495 39.562 38.000 0.111 0.000 1.217 402 I HN 0.480 nan 8.210 nan 0.000 0.469 403 P HA 0.086 nan 4.420 nan 0.000 0.267 403 P C -0.874 176.297 177.300 -0.215 0.000 1.205 403 P CA -0.085 62.885 63.100 -0.216 0.000 0.765 403 P CB 0.428 32.077 31.700 -0.086 0.000 0.828 404 C N 3.050 122.261 119.300 -0.149 0.000 2.441 404 C HA 0.366 4.826 4.460 -0.001 0.000 0.318 404 C C -0.372 174.627 174.990 0.015 0.000 1.222 404 C CA -0.406 58.503 59.018 -0.182 0.000 1.474 404 C CB 1.299 29.023 27.740 -0.027 0.000 2.125 404 C HN 0.500 nan 8.230 nan 0.000 0.479 405 D N 2.072 122.440 120.400 -0.054 0.000 2.329 405 D HA 0.438 5.078 4.640 -0.001 0.000 0.232 405 D C -0.650 175.777 176.300 0.211 0.000 1.088 405 D CA 0.034 54.166 54.000 0.219 0.000 0.835 405 D CB 0.592 41.605 40.800 0.355 0.000 1.078 405 D HN 0.254 nan 8.370 nan 0.000 0.495 406 F N 2.072 122.105 119.950 0.140 0.000 2.410 406 F HA 0.407 4.929 4.527 -0.009 0.000 0.349 406 F C 0.080 176.175 175.800 0.493 0.000 1.117 406 F CA -0.632 57.490 58.000 0.205 0.000 1.104 406 F CB 0.768 39.615 39.000 -0.256 0.000 1.122 406 F HN 0.057 nan 8.300 nan 0.000 0.483 407 L N 5.209 126.852 121.223 0.701 0.000 2.381 407 L HA 0.702 5.042 4.340 -0.001 0.000 0.268 407 L C -0.829 176.211 176.870 0.284 0.000 0.997 407 L CA -0.412 54.758 54.840 0.550 0.000 0.818 407 L CB 2.311 44.644 42.059 0.458 0.000 1.310 407 L HN 0.562 nan 8.230 nan 0.000 0.416 408 I N 3.036 123.426 120.570 -0.301 0.000 2.787 408 I HA 0.457 4.627 4.170 -0.001 0.000 0.294 408 I C -2.739 172.639 176.117 -1.232 0.000 1.365 408 I CA -1.635 59.279 61.300 -0.642 0.000 1.029 408 I CB 3.462 40.856 38.000 -1.010 0.000 1.313 408 I HN 0.389 nan 8.210 nan 0.000 0.431 409 P HA 0.159 nan 4.420 nan 0.000 0.285 409 P C 0.503 177.678 177.300 -0.208 0.000 1.259 409 P CA -0.168 62.586 63.100 -0.576 0.000 0.794 409 P CB 1.934 33.609 31.700 -0.042 0.000 0.940 410 V N 2.651 122.462 119.914 -0.172 0.000 2.295 410 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 410 V C 1.293 177.444 176.094 0.094 0.000 1.049 410 V CA 1.818 64.098 62.300 -0.034 0.000 1.024 410 V CB -0.898 30.894 31.823 -0.052 0.000 0.648 410 V HN 0.593 nan 8.190 nan 0.000 0.447 411 Q N -0.057 119.745 119.800 0.002 0.000 2.257 411 Q HA 0.379 4.719 4.340 -0.001 0.000 0.255 411 Q C -0.061 175.804 176.000 -0.225 0.000 0.920 411 Q CA -0.100 55.654 55.803 -0.081 0.000 0.927 411 Q CB 1.748 30.464 28.738 -0.036 0.000 1.229 411 Q HN 0.357 nan 8.270 nan 0.000 0.433 412 T N 0.935 115.192 114.554 -0.494 0.000 2.922 412 T HA 0.058 4.407 4.350 -0.001 0.000 0.285 412 T C 0.981 175.546 174.700 -0.225 0.000 1.005 412 T CA -0.441 61.368 62.100 -0.484 0.000 1.061 412 T CB 0.888 69.299 68.868 -0.761 0.000 1.007 412 T HN 0.508 nan 8.240 nan 0.000 0.502 413 Q N 1.520 121.233 119.800 -0.146 0.000 2.369 413 Q HA 0.003 4.342 4.340 -0.001 0.000 0.206 413 Q C -0.006 175.663 176.000 -0.552 0.000 0.963 413 Q CA 1.074 56.705 55.803 -0.287 0.000 0.894 413 Q CB 0.095 28.710 28.738 -0.205 0.000 0.965 413 Q HN 0.650 nan 8.270 nan 0.000 0.475 414 H N 0.401 119.433 119.070 -0.063 0.000 2.448 414 H HA 0.196 4.751 4.556 -0.001 0.000 0.237 414 H C -2.096 173.176 175.328 -0.094 0.000 1.391 414 H CA -1.684 54.319 56.048 -0.075 0.000 1.477 414 H CB 1.070 30.785 29.762 -0.079 0.000 1.520 414 H HN 0.027 nan 8.280 nan 0.000 0.502 415 P HA 0.054 nan 4.420 nan 0.000 0.228 415 P C 0.793 178.096 177.300 0.006 0.000 1.748 415 P CA -0.178 62.913 63.100 -0.015 0.000 0.909 415 P CB -0.877 30.802 31.700 -0.034 0.000 1.882 416 I N -3.077 117.488 120.570 -0.009 0.000 2.993 416 I HA 0.163 4.332 4.170 -0.001 0.000 0.286 416 I C 0.747 176.875 176.117 0.018 0.000 1.215 416 I CA -0.578 60.701 61.300 -0.036 0.000 1.393 416 I CB -0.025 37.887 38.000 -0.146 0.000 1.371 416 I HN -0.013 nan 8.210 nan 0.000 0.602 417 R N 2.411 122.927 120.500 0.028 0.000 3.416 417 R HA -0.215 4.125 4.340 -0.001 0.000 0.263 417 R C 0.040 176.378 176.300 0.063 0.000 1.053 417 R CA 1.002 57.141 56.100 0.066 0.000 0.705 417 R CB -2.032 28.351 30.300 0.138 0.000 1.124 417 R HN 0.913 nan 8.270 nan 0.000 0.444 418 K N -1.553 118.871 120.400 0.040 0.000 3.016 418 K HA -0.283 4.036 4.320 -0.001 0.000 0.262 418 K C 0.842 177.470 176.600 0.047 0.000 1.043 418 K CA 1.067 57.374 56.287 0.034 0.000 0.761 418 K CB -1.584 30.931 32.500 0.026 0.000 1.230 418 K HN 0.924 nan 8.250 nan 0.000 0.485 419 G N -0.274 108.566 108.800 0.067 0.000 2.157 419 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.248 419 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.248 419 G C 0.592 175.567 174.900 0.127 0.000 0.979 419 G CA 0.303 45.460 45.100 0.095 0.000 0.650 419 G HN 0.261 nan 8.290 nan 0.000 0.529 420 L N 0.390 121.691 121.223 0.129 0.000 2.017 420 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 420 L C 2.478 179.417 176.870 0.116 0.000 1.073 420 L CA 2.969 57.872 54.840 0.104 0.000 0.745 420 L CB -0.618 41.495 42.059 0.089 0.000 0.894 420 L HN 0.489 nan 8.230 nan 0.000 0.432 421 H N -2.098 117.003 119.070 0.052 0.000 2.353 421 H HA -0.191 4.367 4.556 0.003 0.000 0.300 421 H C 2.080 177.466 175.328 0.097 0.000 1.090 421 H CA 1.791 57.874 56.048 0.059 0.000 1.327 421 H CB 0.013 29.807 29.762 0.053 0.000 1.383 421 H HN 0.509 nan 8.280 nan 0.000 0.508 422 H N 1.086 120.239 119.070 0.138 0.000 2.428 422 H HA -0.041 4.516 4.556 0.002 0.000 0.296 422 H C 2.395 177.749 175.328 0.043 0.000 1.062 422 H CA 1.336 57.429 56.048 0.075 0.000 1.350 422 H CB 0.171 29.960 29.762 0.046 0.000 1.403 422 H HN 0.157 nan 8.280 nan 0.000 0.533 423 K N 0.236 120.668 120.400 0.053 0.000 2.032 423 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 423 K C 2.016 178.591 176.600 -0.042 0.000 1.048 423 K CA 1.956 58.234 56.287 -0.016 0.000 0.927 423 K CB -0.207 32.300 32.500 0.012 0.000 0.712 423 K HN 0.305 nan 8.250 nan 0.000 0.441 424 I N 0.980 121.538 120.570 -0.020 0.000 2.226 424 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 424 I C 2.382 178.502 176.117 0.005 0.000 1.100 424 I CA 0.591 61.879 61.300 -0.019 0.000 1.374 424 I CB -0.253 37.721 38.000 -0.043 0.000 1.057 424 I HN 0.217 nan 8.210 nan 0.000 0.413 425 L N 0.713 121.937 121.223 0.002 0.000 2.012 425 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 425 L C 2.341 179.222 176.870 0.019 0.000 1.073 425 L CA 1.903 56.775 54.840 0.052 0.000 0.748 425 L CB -0.480 41.596 42.059 0.029 0.000 0.891 425 L HN 0.127 nan 8.230 nan 0.000 0.431 426 L N -0.917 120.200 121.223 -0.177 0.000 2.046 426 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 426 L C 2.644 179.505 176.870 -0.016 0.000 1.077 426 L CA 1.225 55.967 54.840 -0.164 0.000 0.747 426 L CB -0.862 41.047 42.059 -0.250 0.000 0.896 426 L HN 0.380 nan 8.230 nan 0.000 0.432 427 A N -0.086 122.720 122.820 -0.022 0.000 1.902 427 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 427 A C 2.110 179.702 177.584 0.012 0.000 1.181 427 A CA 1.824 53.854 52.037 -0.012 0.000 0.623 427 A CB -0.586 18.401 19.000 -0.022 0.000 0.818 427 A HN 0.465 nan 8.150 nan 0.000 0.443 428 N N -1.208 117.532 118.700 0.067 0.000 2.142 428 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 428 N C 1.614 177.170 175.510 0.076 0.000 1.023 428 N CA 1.572 54.696 53.050 0.123 0.000 0.852 428 N CB -0.400 38.235 38.487 0.247 0.000 0.998 428 N HN 0.560 nan 8.380 nan 0.000 0.424 429 F N 2.161 121.990 119.950 -0.201 0.000 2.091 429 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 429 F C 2.125 177.709 175.800 -0.360 0.000 1.103 429 F CA 1.282 58.949 58.000 -0.555 0.000 1.228 429 F CB -0.283 38.399 39.000 -0.529 0.000 0.984 429 F HN -0.076 nan 8.300 nan 0.000 0.477 430 L N -0.177 120.992 121.223 -0.089 0.000 2.072 430 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 430 L C 2.814 179.531 176.870 -0.254 0.000 1.079 430 L CA 1.044 55.777 54.840 -0.178 0.000 0.752 430 L CB -1.162 40.871 42.059 -0.044 0.000 0.906 430 L HN 0.221 nan 8.230 nan 0.000 0.436 431 A N -0.836 121.884 122.820 -0.166 0.000 1.969 431 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 431 A C 2.282 179.772 177.584 -0.157 0.000 1.169 431 A CA 1.170 53.121 52.037 -0.143 0.000 0.635 431 A CB -0.297 18.652 19.000 -0.084 0.000 0.810 431 A HN 0.368 nan 8.150 nan 0.000 0.445 432 Q N -0.344 119.358 119.800 -0.163 0.000 2.079 432 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 432 Q C 2.445 178.257 176.000 -0.313 0.000 0.974 432 Q CA 2.217 57.979 55.803 -0.069 0.000 0.840 432 Q CB -0.945 27.928 28.738 0.225 0.000 0.898 432 Q HN 0.873 nan 8.270 nan 0.000 0.430 433 T N -1.610 112.534 114.554 -0.682 0.000 2.821 433 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 433 T C 1.722 176.201 174.700 -0.368 0.000 1.046 433 T CA 1.309 63.009 62.100 -0.666 0.000 1.139 433 T CB -0.098 68.273 68.868 -0.829 0.000 0.871 433 T HN 0.326 nan 8.240 nan 0.000 0.454 434 E N 1.511 121.519 120.200 -0.320 0.000 2.058 434 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 434 E C 2.458 178.951 176.600 -0.179 0.000 0.997 434 E CA 1.129 57.379 56.400 -0.250 0.000 0.801 434 E CB -0.466 29.098 29.700 -0.227 0.000 0.746 434 E HN 0.651 nan 8.360 nan 0.000 0.450 435 A N 1.021 123.762 122.820 -0.132 0.000 1.877 435 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 435 A C 2.224 179.834 177.584 0.043 0.000 1.186 435 A CA 1.143 53.143 52.037 -0.062 0.000 0.620 435 A CB -0.705 18.280 19.000 -0.026 0.000 0.822 435 A HN 0.313 nan 8.150 nan 0.000 0.443 436 L N -1.216 120.026 121.223 0.031 0.000 2.079 436 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 436 L C 2.827 179.680 176.870 -0.027 0.000 1.081 436 L CA 1.911 56.735 54.840 -0.027 0.000 0.752 436 L CB -0.378 41.576 42.059 -0.176 0.000 0.896 436 L HN 0.660 nan 8.230 nan 0.000 0.433 437 M N -0.469 119.086 119.600 -0.075 0.000 2.098 437 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 437 M C 2.233 178.515 176.300 -0.030 0.000 1.072 437 M CA 1.806 57.071 55.300 -0.058 0.000 1.133 437 M CB 0.014 32.536 32.600 -0.130 0.000 1.344 437 M HN -0.041 nan 8.290 nan 0.000 0.414 438 K N 0.355 120.720 120.400 -0.059 0.000 2.076 438 K HA 0.153 4.472 4.320 -0.001 0.000 0.204 438 K C 1.128 177.728 176.600 0.000 0.000 1.051 438 K CA 0.667 56.926 56.287 -0.047 0.000 0.949 438 K CB -0.254 32.191 32.500 -0.091 0.000 0.726 438 K HN 0.662 nan 8.250 nan 0.000 0.443 439 G N 1.955 110.768 108.800 0.022 0.000 2.641 439 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 439 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 439 G C -0.621 174.284 174.900 0.008 0.000 1.315 439 G CA -0.005 45.150 45.100 0.092 0.000 0.907 439 G HN 0.274 nan 8.290 nan 0.000 0.572 440 K N -0.519 119.945 120.400 0.107 0.000 2.565 440 K HA 0.562 4.882 4.320 -0.001 0.000 0.249 440 K C -0.038 176.626 176.600 0.106 0.000 0.958 440 K CA -0.835 55.489 56.287 0.061 0.000 0.806 440 K CB 0.931 33.456 32.500 0.040 0.000 1.194 440 K HN 0.553 nan 8.250 nan 0.000 0.434 441 L N 5.441 126.697 121.223 0.056 0.000 2.436 441 L HA 0.247 4.586 4.340 -0.001 0.000 0.265 441 L C -1.535 175.366 176.870 0.051 0.000 1.168 441 L CA -1.947 52.923 54.840 0.050 0.000 0.815 441 L CB 0.621 42.698 42.059 0.030 0.000 1.109 441 L HN 0.553 nan 8.230 nan 0.000 0.462 442 P HA -0.223 nan 4.420 nan 0.000 0.216 442 P C 1.154 178.471 177.300 0.029 0.000 1.153 442 P CA 1.239 64.360 63.100 0.036 0.000 0.858 442 P CB 0.021 31.736 31.700 0.026 0.000 0.789 443 E N 0.489 120.703 120.200 0.023 0.000 2.153 443 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 443 E C 1.637 178.246 176.600 0.015 0.000 0.988 443 E CA 1.347 57.757 56.400 0.017 0.000 0.811 443 E CB -0.923 28.785 29.700 0.012 0.000 0.746 443 E HN 0.381 nan 8.360 nan 0.000 0.466 444 E N 1.246 121.456 120.200 0.017 0.000 2.046 444 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 444 E C 2.201 178.813 176.600 0.019 0.000 0.982 444 E CA 1.095 57.502 56.400 0.011 0.000 0.800 444 E CB -0.153 29.549 29.700 0.003 0.000 0.756 444 E HN 0.383 nan 8.360 nan 0.000 0.449 445 A N 1.660 124.502 122.820 0.037 0.000 1.933 445 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 445 A C 2.110 179.716 177.584 0.037 0.000 1.175 445 A CA 1.529 53.596 52.037 0.050 0.000 0.628 445 A CB -0.474 18.573 19.000 0.078 0.000 0.814 445 A HN 0.097 nan 8.150 nan 0.000 0.444 446 R N 0.068 120.586 120.500 0.030 0.000 2.073 446 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 446 R C 1.992 178.303 176.300 0.017 0.000 1.134 446 R CA 1.878 57.992 56.100 0.024 0.000 0.952 446 R CB -0.279 30.032 30.300 0.020 0.000 0.850 446 R HN 0.488 nan 8.270 nan 0.000 0.433 447 K N 0.276 120.684 120.400 0.013 0.000 2.097 447 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 447 K C 2.041 178.645 176.600 0.007 0.000 1.049 447 K CA 1.822 58.114 56.287 0.008 0.000 0.933 447 K CB -0.043 32.460 32.500 0.004 0.000 0.717 447 K HN 0.403 nan 8.250 nan 0.000 0.442 448 E N 0.545 120.751 120.200 0.010 0.000 2.077 448 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 448 E C 1.897 178.505 176.600 0.012 0.000 0.989 448 E CA 0.724 57.129 56.400 0.009 0.000 0.800 448 E CB 0.036 29.744 29.700 0.013 0.000 0.746 448 E HN 0.055 nan 8.360 nan 0.000 0.452 449 L N 1.179 122.413 121.223 0.018 0.000 2.046 449 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 449 L C 2.318 179.195 176.870 0.012 0.000 1.077 449 L CA 1.614 56.465 54.840 0.018 0.000 0.747 449 L CB -0.898 41.175 42.059 0.024 0.000 0.896 449 L HN 0.128 nan 8.230 nan 0.000 0.432 450 Q N -0.797 119.009 119.800 0.011 0.000 2.084 450 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 450 Q C 2.263 178.265 176.000 0.005 0.000 0.978 450 Q CA 1.745 57.553 55.803 0.007 0.000 0.844 450 Q CB -0.294 28.448 28.738 0.007 0.000 0.898 450 Q HN 0.518 nan 8.270 nan 0.000 0.426 451 A N 0.419 123.241 122.820 0.004 0.000 2.015 451 A HA 0.031 4.351 4.320 -0.001 0.000 0.219 451 A C 2.076 179.660 177.584 0.001 0.000 1.163 451 A CA 1.381 53.419 52.037 0.001 0.000 0.646 451 A CB -0.336 18.663 19.000 -0.001 0.000 0.806 451 A HN 0.317 nan 8.150 nan 0.000 0.448 452 A N -1.482 121.339 122.820 0.003 0.000 2.235 452 A HA 0.394 4.713 4.320 -0.001 0.000 0.208 452 A C 1.725 179.310 177.584 0.002 0.000 1.172 452 A CA 1.161 53.199 52.037 0.002 0.000 0.786 452 A CB -0.974 18.029 19.000 0.004 0.000 0.804 452 A HN 1.850 nan 8.150 nan 0.000 0.479 453 G N -0.478 108.323 108.800 0.002 0.000 2.160 453 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.244 453 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.244 453 G C -0.031 174.870 174.900 0.002 0.000 1.022 453 G CA 0.200 45.301 45.100 0.002 0.000 0.741 453 G HN 0.387 nan 8.290 nan 0.000 0.508 454 K N 1.274 121.677 120.400 0.004 0.000 2.298 454 K HA 0.415 4.735 4.320 -0.001 0.000 0.280 454 K C 1.250 177.853 176.600 0.005 0.000 1.032 454 K CA 0.384 56.674 56.287 0.005 0.000 0.958 454 K CB 1.252 33.757 32.500 0.008 0.000 0.978 454 K HN 0.693 nan 8.250 nan 0.000 0.472 455 S N 2.308 118.011 115.700 0.004 0.000 2.576 455 S HA 0.087 4.557 4.470 -0.001 0.000 0.272 455 S C -1.678 172.926 174.600 0.007 0.000 1.352 455 S CA -0.937 57.266 58.200 0.005 0.000 1.021 455 S CB 0.604 63.806 63.200 0.004 0.000 0.887 455 S HN 0.287 nan 8.310 nan 0.000 0.542 456 P HA -0.152 nan 4.420 nan 0.000 0.216 456 P C 1.450 178.756 177.300 0.010 0.000 1.153 456 P CA 1.609 64.714 63.100 0.009 0.000 0.858 456 P CB 0.032 31.736 31.700 0.007 0.000 0.789 457 E N -0.471 119.735 120.200 0.009 0.000 2.047 457 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 457 E C 1.494 178.103 176.600 0.013 0.000 0.987 457 E CA 1.441 57.847 56.400 0.011 0.000 0.799 457 E CB -0.448 29.257 29.700 0.008 0.000 0.752 457 E HN 0.083 nan 8.360 nan 0.000 0.449 458 D N 0.508 120.914 120.400 0.011 0.000 2.117 458 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 458 D C 2.035 178.346 176.300 0.019 0.000 0.982 458 D CA 0.703 54.709 54.000 0.011 0.000 0.828 458 D CB -0.282 40.521 40.800 0.005 0.000 0.967 458 D HN 0.226 nan 8.370 nan 0.000 0.464 459 L N 0.886 122.120 121.223 0.018 0.000 2.012 459 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 459 L C 2.176 179.065 176.870 0.031 0.000 1.073 459 L CA 1.609 56.463 54.840 0.024 0.000 0.748 459 L CB -0.104 41.966 42.059 0.019 0.000 0.891 459 L HN -0.024 nan 8.230 nan 0.000 0.431 460 E N -0.240 119.976 120.200 0.026 0.000 2.070 460 E HA -0.299 4.051 4.350 -0.001 0.000 0.197 460 E C 2.212 178.837 176.600 0.042 0.000 1.004 460 E CA 1.786 58.203 56.400 0.028 0.000 0.805 460 E CB -0.019 29.693 29.700 0.021 0.000 0.744 460 E HN 0.511 nan 8.360 nan 0.000 0.451 461 K N -0.016 120.413 120.400 0.049 0.000 2.062 461 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 461 K C 2.033 178.719 176.600 0.143 0.000 1.051 461 K CA 0.568 56.901 56.287 0.077 0.000 0.941 461 K CB 0.013 32.545 32.500 0.053 0.000 0.719 461 K HN 0.031 nan 8.250 nan 0.000 0.440 462 L N 0.922 122.209 121.223 0.107 0.000 2.240 462 L HA -0.061 4.278 4.340 -0.001 0.000 0.211 462 L C 2.027 178.993 176.870 0.160 0.000 1.106 462 L CA 0.976 55.897 54.840 0.134 0.000 0.793 462 L CB -0.782 41.308 42.059 0.052 0.000 0.927 462 L HN 0.114 nan 8.230 nan 0.000 0.446 463 L N 1.460 122.740 121.223 0.095 0.000 1.978 463 L HA -0.181 4.159 4.340 -0.001 0.000 0.218 463 L C -0.471 176.426 176.870 0.045 0.000 1.075 463 L CA 2.473 57.351 54.840 0.063 0.000 0.767 463 L CB -1.839 40.243 42.059 0.039 0.000 0.890 463 L HN 0.200 nan 8.230 nan 0.000 0.434 464 P HA -0.177 nan 4.420 nan 0.000 0.220 464 P C 1.082 178.297 177.300 -0.140 0.000 1.148 464 P CA 1.786 64.832 63.100 -0.090 0.000 0.803 464 P CB -0.338 31.264 31.700 -0.162 0.000 0.782 465 H N -0.192 118.859 119.070 -0.032 0.000 2.457 465 H HA 0.019 4.572 4.556 -0.005 0.000 0.294 465 H C 1.705 176.984 175.328 -0.082 0.000 1.064 465 H CA 1.097 57.110 56.048 -0.058 0.000 1.330 465 H CB -0.011 29.728 29.762 -0.037 0.000 1.395 465 H HN 0.026 nan 8.280 nan 0.000 0.541 466 K N 0.434 120.883 120.400 0.082 0.000 2.367 466 K HA 0.154 4.473 4.320 -0.001 0.000 0.194 466 K C -0.013 176.672 176.600 0.142 0.000 1.027 466 K CA 0.079 56.427 56.287 0.101 0.000 1.075 466 K CB 0.717 33.288 32.500 0.119 0.000 0.845 466 K HN 0.051 nan 8.250 nan 0.000 0.529 467 V N 2.131 122.077 119.914 0.054 0.000 2.583 467 V HA 0.201 4.320 4.120 -0.001 0.000 0.287 467 V C -0.130 175.990 176.094 0.043 0.000 1.051 467 V CA -0.303 62.061 62.300 0.107 0.000 1.010 467 V CB 0.360 32.209 31.823 0.044 0.000 0.988 467 V HN -0.013 nan 8.190 nan 0.000 0.478 468 F N 2.725 122.686 119.950 0.019 0.000 2.402 468 F HA 0.377 4.873 4.527 -0.052 0.000 0.355 468 F C 1.292 177.114 175.800 0.036 0.000 1.123 468 F CA -0.432 57.591 58.000 0.038 0.000 1.021 468 F CB 1.614 40.639 39.000 0.041 0.000 1.160 468 F HN 0.564 nan 8.300 nan 0.000 0.451 469 E N 2.416 122.709 120.200 0.156 0.000 2.204 469 E HA 0.070 4.419 4.350 -0.001 0.000 0.194 469 E C 1.618 178.288 176.600 0.118 0.000 0.989 469 E CA 0.602 57.066 56.400 0.106 0.000 0.824 469 E CB 0.003 29.739 29.700 0.060 0.000 0.756 469 E HN 0.959 nan 8.360 nan 0.000 0.477 470 G N 1.673 110.567 108.800 0.157 0.000 2.564 470 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.273 470 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.273 470 G C 0.207 175.151 174.900 0.074 0.000 1.242 470 G CA 0.091 45.263 45.100 0.119 0.000 0.951 470 G HN 0.332 nan 8.290 nan 0.000 0.564 471 N N -1.201 117.534 118.700 0.058 0.000 2.741 471 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 471 N C 0.221 175.749 175.510 0.030 0.000 1.115 471 N CA 1.904 54.989 53.050 0.058 0.000 0.724 471 N CB -0.644 37.887 38.487 0.073 0.000 1.090 471 N HN 0.851 nan 8.380 nan 0.000 0.558 472 R N 0.657 121.159 120.500 0.003 0.000 2.229 472 R HA 0.397 4.736 4.340 -0.001 0.000 0.332 472 R C -2.189 174.076 176.300 -0.058 0.000 0.989 472 R CA -1.468 54.604 56.100 -0.047 0.000 0.842 472 R CB 1.164 31.425 30.300 -0.065 0.000 1.119 472 R HN 0.161 nan 8.270 nan 0.000 0.456 473 P HA 0.131 nan 4.420 nan 0.000 0.282 473 P C -0.827 176.457 177.300 -0.026 0.000 1.249 473 P CA -0.353 62.737 63.100 -0.017 0.000 0.806 473 P CB 1.666 33.368 31.700 0.004 0.000 0.984 474 T N -0.989 113.592 114.554 0.044 0.000 2.883 474 T HA 0.481 4.830 4.350 -0.001 0.000 0.301 474 T C -0.569 174.232 174.700 0.170 0.000 1.158 474 T CA -0.963 61.184 62.100 0.077 0.000 1.007 474 T CB 0.966 69.797 68.868 -0.061 0.000 1.186 474 T HN 0.284 nan 8.240 nan 0.000 0.499 475 N N 0.183 119.026 118.700 0.238 0.000 2.443 475 N HA 0.604 5.344 4.740 -0.001 0.000 0.295 475 N C -1.020 174.650 175.510 0.267 0.000 1.076 475 N CA -0.822 52.399 53.050 0.285 0.000 0.919 475 N CB 1.591 40.283 38.487 0.342 0.000 1.176 475 N HN 0.523 nan 8.380 nan 0.000 0.487 476 S N 1.629 117.484 115.700 0.259 0.000 2.530 476 S HA 0.461 4.930 4.470 -0.001 0.000 0.322 476 S C -0.527 174.315 174.600 0.403 0.000 1.085 476 S CA -0.528 57.860 58.200 0.314 0.000 1.096 476 S CB 0.301 63.618 63.200 0.196 0.000 0.988 476 S HN 0.355 nan 8.310 nan 0.000 0.466 477 I N 3.845 124.702 120.570 0.479 0.000 2.354 477 I HA 0.416 4.585 4.170 -0.001 0.000 0.286 477 I C -0.804 175.545 176.117 0.386 0.000 1.007 477 I CA -0.618 60.941 61.300 0.432 0.000 1.167 477 I CB 1.351 39.614 38.000 0.439 0.000 1.320 477 I HN 0.237 nan 8.210 nan 0.000 0.458 478 V N 7.103 127.171 119.914 0.258 0.000 2.604 478 V HA 0.583 4.703 4.120 -0.001 0.000 0.305 478 V C -0.512 175.626 176.094 0.072 0.000 1.043 478 V CA -0.696 61.566 62.300 -0.063 0.000 0.888 478 V CB 1.522 33.311 31.823 -0.058 0.000 0.995 478 V HN 0.537 nan 8.190 nan 0.000 0.429 479 F N -0.067 119.905 119.950 0.037 0.000 2.599 479 F HA 0.601 5.129 4.527 0.000 0.000 0.311 479 F C 1.137 176.964 175.800 0.046 0.000 1.076 479 F CA -0.860 57.174 58.000 0.056 0.000 0.937 479 F CB 1.131 40.166 39.000 0.057 0.000 1.282 479 F HN 0.290 nan 8.300 nan 0.000 0.460 480 T N -0.576 114.113 114.554 0.224 0.000 2.665 480 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 480 T C 0.274 175.043 174.700 0.116 0.000 1.035 480 T CA 1.836 64.009 62.100 0.122 0.000 1.151 480 T CB -0.201 68.742 68.868 0.125 0.000 0.862 480 T HN 0.612 nan 8.240 nan 0.000 0.438 481 K N -0.420 120.115 120.400 0.225 0.000 2.578 481 K HA 0.375 4.695 4.320 -0.001 0.000 0.269 481 K C -2.132 174.664 176.600 0.327 0.000 0.941 481 K CA -0.754 55.658 56.287 0.209 0.000 0.847 481 K CB 1.362 33.940 32.500 0.131 0.000 1.397 481 K HN -0.079 nan 8.250 nan 0.000 0.422 482 L N 4.028 125.442 121.223 0.320 0.000 2.387 482 L HA 0.235 4.575 4.340 -0.001 0.000 0.267 482 L C -0.249 176.720 176.870 0.165 0.000 1.197 482 L CA 0.340 55.337 54.840 0.262 0.000 1.070 482 L CB -0.153 42.087 42.059 0.303 0.000 1.349 482 L HN 0.677 nan 8.230 nan 0.000 0.422 483 T N 0.774 115.382 114.554 0.090 0.000 2.881 483 T HA 0.459 4.809 4.350 -0.001 0.000 0.278 483 T C -1.740 172.838 174.700 -0.203 0.000 0.982 483 T CA -1.750 60.303 62.100 -0.078 0.000 0.989 483 T CB 1.019 69.878 68.868 -0.014 0.000 1.058 483 T HN 0.183 nan 8.240 nan 0.000 0.529 484 P HA -0.075 nan 4.420 nan 0.000 0.215 484 P C 1.261 178.506 177.300 -0.093 0.000 1.157 484 P CA 0.906 63.839 63.100 -0.279 0.000 0.874 484 P CB -0.151 31.348 31.700 -0.335 0.000 0.790 485 F N 0.010 119.853 119.950 -0.178 0.000 2.069 485 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 485 F C 2.025 177.774 175.800 -0.085 0.000 1.113 485 F CA 1.508 59.434 58.000 -0.124 0.000 1.214 485 F CB -0.525 38.375 39.000 -0.167 0.000 0.978 485 F HN -0.243 nan 8.300 nan 0.000 0.474 486 I N 0.078 120.753 120.570 0.175 0.000 2.252 486 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 486 I C 2.418 178.462 176.117 -0.122 0.000 1.102 486 I CA 1.063 62.387 61.300 0.040 0.000 1.385 486 I CB -1.436 36.605 38.000 0.068 0.000 1.064 486 I HN 0.293 nan 8.210 nan 0.000 0.414 487 L N 1.581 122.740 121.223 -0.106 0.000 2.042 487 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 487 L C 2.422 179.301 176.870 0.014 0.000 1.076 487 L CA 2.288 57.077 54.840 -0.085 0.000 0.749 487 L CB -1.247 40.770 42.059 -0.070 0.000 0.893 487 L HN 0.210 nan 8.230 nan 0.000 0.432 488 G N -1.113 107.688 108.800 0.002 0.000 2.440 488 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 488 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 488 G C 1.609 176.562 174.900 0.088 0.000 1.154 488 G CA 0.925 46.115 45.100 0.151 0.000 0.767 488 G HN 0.664 nan 8.290 nan 0.000 0.552 489 A N 0.503 123.265 122.820 -0.098 0.000 1.902 489 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 489 A C 2.459 180.082 177.584 0.064 0.000 1.181 489 A CA 1.359 53.370 52.037 -0.043 0.000 0.623 489 A CB -0.407 18.526 19.000 -0.112 0.000 0.818 489 A HN 0.363 nan 8.150 nan 0.000 0.443 490 L N -0.667 120.589 121.223 0.055 0.000 2.056 490 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 490 L C 2.486 179.606 176.870 0.417 0.000 1.078 490 L CA 1.257 56.188 54.840 0.151 0.000 0.749 490 L CB -0.516 41.556 42.059 0.020 0.000 0.901 490 L HN 0.381 nan 8.230 nan 0.000 0.433 491 I N -0.108 120.750 120.570 0.481 0.000 2.179 491 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 491 I C 2.821 179.278 176.117 0.566 0.000 1.088 491 I CA 1.191 62.897 61.300 0.677 0.000 1.357 491 I CB -0.540 37.779 38.000 0.533 0.000 1.051 491 I HN 0.182 nan 8.210 nan 0.000 0.409 492 A N 0.509 123.525 122.820 0.327 0.000 1.940 492 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 492 A C 2.421 179.985 177.584 -0.034 0.000 1.176 492 A CA 1.921 53.977 52.037 0.032 0.000 0.631 492 A CB -0.692 18.247 19.000 -0.102 0.000 0.814 492 A HN 0.471 nan 8.150 nan 0.000 0.446 493 M N -1.879 117.767 119.600 0.076 0.000 2.080 493 M HA -0.198 4.282 4.480 -0.001 0.000 0.260 493 M C 2.003 178.245 176.300 -0.097 0.000 1.068 493 M CA 1.935 57.229 55.300 -0.011 0.000 1.109 493 M CB -0.256 32.303 32.600 -0.068 0.000 1.342 493 M HN 0.532 nan 8.290 nan 0.000 0.405 494 Y N 0.492 120.788 120.300 -0.006 0.000 2.314 494 Y HA -0.176 4.373 4.550 -0.001 0.000 0.293 494 Y C 2.260 178.157 175.900 -0.005 0.000 1.129 494 Y CA 1.523 59.518 58.100 -0.175 0.000 1.201 494 Y CB -0.206 37.774 38.460 -0.800 0.000 0.999 494 Y HN 0.347 nan 8.280 nan 0.000 0.541 495 E N -0.630 119.749 120.200 0.298 0.000 2.070 495 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 495 E C 1.808 178.517 176.600 0.182 0.000 1.004 495 E CA 1.540 58.127 56.400 0.311 0.000 0.805 495 E CB -0.203 29.626 29.700 0.216 0.000 0.744 495 E HN 0.585 nan 8.360 nan 0.000 0.451 496 H N 0.369 119.474 119.070 0.058 0.000 2.428 496 H HA -0.014 4.542 4.556 -0.001 0.000 0.296 496 H C 1.990 177.227 175.328 -0.151 0.000 1.062 496 H CA 0.944 56.846 56.048 -0.243 0.000 1.350 496 H CB -0.110 29.088 29.762 -0.941 0.000 1.403 496 H HN 0.113 nan 8.280 nan 0.000 0.533 497 K N 1.165 121.568 120.400 0.004 0.000 2.032 497 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 497 K C 2.100 178.733 176.600 0.055 0.000 1.048 497 K CA 1.428 57.713 56.287 -0.003 0.000 0.927 497 K CB -0.189 32.289 32.500 -0.036 0.000 0.712 497 K HN 0.140 nan 8.250 nan 0.000 0.441 498 I N 0.603 121.255 120.570 0.137 0.000 2.226 498 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 498 I C 2.319 178.533 176.117 0.161 0.000 1.100 498 I CA 1.169 62.563 61.300 0.157 0.000 1.374 498 I CB -0.324 37.819 38.000 0.238 0.000 1.057 498 I HN 0.199 nan 8.210 nan 0.000 0.413 499 F N 1.246 121.282 119.950 0.143 0.000 2.095 499 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 499 F C 2.347 178.224 175.800 0.129 0.000 1.104 499 F CA 1.760 59.883 58.000 0.206 0.000 1.232 499 F CB -0.483 38.754 39.000 0.395 0.000 0.987 499 F HN -0.222 nan 8.300 nan 0.000 0.475 500 V N 0.692 120.653 119.914 0.078 0.000 2.343 500 V HA -0.334 3.786 4.120 -0.001 0.000 0.247 500 V C 2.360 178.286 176.094 -0.279 0.000 1.051 500 V CA 2.329 64.580 62.300 -0.081 0.000 1.036 500 V CB -0.917 30.946 31.823 0.067 0.000 0.654 500 V HN 0.436 nan 8.190 nan 0.000 0.451 501 Q N -0.005 119.604 119.800 -0.318 0.000 2.084 501 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 501 Q C 2.423 178.035 176.000 -0.646 0.000 0.978 501 Q CA 1.679 57.066 55.803 -0.693 0.000 0.844 501 Q CB -0.583 27.709 28.738 -0.742 0.000 0.898 501 Q HN 0.725 nan 8.270 nan 0.000 0.426 502 G N 1.331 109.988 108.800 -0.239 0.000 2.446 502 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 502 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 502 G C 1.384 176.234 174.900 -0.083 0.000 1.168 502 G CA 0.644 45.728 45.100 -0.026 0.000 0.771 502 G HN 0.164 nan 8.290 nan 0.000 0.551 503 I N 0.940 121.345 120.570 -0.275 0.000 2.226 503 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 503 I C 2.889 178.918 176.117 -0.146 0.000 1.100 503 I CA 1.103 62.270 61.300 -0.221 0.000 1.374 503 I CB -1.029 36.752 38.000 -0.366 0.000 1.057 503 I HN 0.248 nan 8.210 nan 0.000 0.413 504 M N -1.281 118.169 119.600 -0.250 0.000 2.159 504 M HA -0.211 4.269 4.480 -0.001 0.000 0.263 504 M C 1.945 178.142 176.300 -0.171 0.000 1.063 504 M CA 1.571 56.715 55.300 -0.261 0.000 1.110 504 M CB -0.377 31.989 32.600 -0.390 0.000 1.374 504 M HN 0.266 nan 8.290 nan 0.000 0.411 505 W N 0.269 121.532 121.300 -0.062 0.000 2.937 505 W HA 0.003 4.662 4.660 -0.002 0.000 0.245 505 W C 0.462 177.019 176.519 0.064 0.000 1.306 505 W CA 0.540 57.888 57.345 0.006 0.000 1.470 505 W CB -0.871 28.652 29.460 0.106 0.000 1.132 505 W HN 0.374 nan 8.180 nan 0.000 0.675 506 D N -0.224 120.299 120.400 0.204 0.000 2.981 506 D HA -0.201 4.439 4.640 -0.001 0.000 0.223 506 D C 0.076 176.512 176.300 0.226 0.000 1.151 506 D CA 0.932 55.029 54.000 0.161 0.000 0.827 506 D CB -1.370 39.500 40.800 0.116 0.000 1.101 506 D HN 0.256 nan 8.370 nan 0.000 0.426 507 I N -3.988 116.738 120.570 0.261 0.000 3.062 507 I HA 0.533 4.702 4.170 -0.001 0.000 0.316 507 I C 0.460 176.719 176.117 0.237 0.000 1.041 507 I CA -1.024 60.429 61.300 0.255 0.000 1.069 507 I CB 1.219 39.349 38.000 0.216 0.000 1.300 507 I HN -0.145 nan 8.210 nan 0.000 0.518 508 N N 1.733 120.516 118.700 0.137 0.000 2.462 508 N HA 0.231 4.971 4.740 -0.001 0.000 0.242 508 N C 0.105 175.561 175.510 -0.090 0.000 1.010 508 N CA -0.109 52.903 53.050 -0.064 0.000 0.939 508 N CB 1.065 39.332 38.487 -0.368 0.000 1.127 508 N HN 0.642 nan 8.380 nan 0.000 0.509 509 S N 2.513 118.050 115.700 -0.271 0.000 2.555 509 S HA 0.076 4.546 4.470 -0.001 0.000 0.230 509 S C 0.568 174.785 174.600 -0.638 0.000 0.978 509 S CA 0.497 58.363 58.200 -0.557 0.000 0.934 509 S CB -0.198 62.458 63.200 -0.908 0.000 0.766 509 S HN 0.625 nan 8.310 nan 0.000 0.533 510 F N 0.903 120.920 119.950 0.112 0.000 2.706 510 F HA 0.259 4.786 4.527 -0.001 0.000 0.313 510 F C 0.597 176.416 175.800 0.032 0.000 1.096 510 F CA -0.853 57.220 58.000 0.121 0.000 1.219 510 F CB 0.388 39.456 39.000 0.113 0.000 1.051 510 F HN 0.092 nan 8.300 nan 0.000 0.568 511 D N -0.245 120.187 120.400 0.053 0.000 2.569 511 D HA 0.317 4.957 4.640 -0.001 0.000 0.266 511 D C -0.122 176.080 176.300 -0.163 0.000 1.164 511 D CA -0.583 53.340 54.000 -0.130 0.000 1.071 511 D CB 0.582 41.270 40.800 -0.188 0.000 1.183 511 D HN 0.040 nan 8.370 nan 0.000 0.613 512 Q N -0.788 118.796 119.800 -0.359 0.000 3.214 512 Q HA 0.111 4.451 4.340 -0.001 0.000 0.277 512 Q C -0.732 175.157 176.000 -0.186 0.000 0.737 512 Q CA -0.521 55.167 55.803 -0.191 0.000 0.971 512 Q CB -1.302 27.359 28.738 -0.127 0.000 1.528 512 Q HN 0.743 nan 8.270 nan 0.000 0.375 513 W N 0.864 122.193 121.300 0.049 0.000 2.525 513 W HA 0.098 4.758 4.660 -0.001 0.000 0.259 513 W C 1.926 178.474 176.519 0.050 0.000 1.253 513 W CA 0.999 58.374 57.345 0.050 0.000 1.262 513 W CB 0.255 29.748 29.460 0.055 0.000 1.122 513 W HN 0.597 nan 8.180 nan 0.000 0.607 514 G N 0.292 109.226 108.800 0.223 0.000 2.776 514 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.209 514 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.209 514 G C 1.256 176.209 174.900 0.089 0.000 1.145 514 G CA 1.057 46.245 45.100 0.148 0.000 0.791 514 G HN 0.292 nan 8.290 nan 0.000 0.530 515 V N -2.743 117.216 119.914 0.074 0.000 3.506 515 V HA 0.277 4.397 4.120 -0.001 0.000 0.263 515 V C 1.914 178.045 176.094 0.061 0.000 1.203 515 V CA 1.219 63.544 62.300 0.042 0.000 1.133 515 V CB 0.250 32.077 31.823 0.006 0.000 0.802 515 V HN 0.306 nan 8.190 nan 0.000 0.459 516 E N 0.460 120.726 120.200 0.109 0.000 2.051 516 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 516 E C 1.989 178.642 176.600 0.088 0.000 0.991 516 E CA 1.687 58.160 56.400 0.122 0.000 0.799 516 E CB -0.162 29.660 29.700 0.202 0.000 0.748 516 E HN 0.554 nan 8.360 nan 0.000 0.449 517 L N 0.219 121.491 121.223 0.082 0.000 2.017 517 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 517 L C 2.166 179.063 176.870 0.045 0.000 1.073 517 L CA 2.408 57.284 54.840 0.060 0.000 0.745 517 L CB -1.029 41.061 42.059 0.052 0.000 0.894 517 L HN 0.210 nan 8.230 nan 0.000 0.432 518 G N -0.943 107.878 108.800 0.036 0.000 2.442 518 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 518 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 518 G C 1.699 176.614 174.900 0.025 0.000 1.141 518 G CA 0.892 46.006 45.100 0.023 0.000 0.763 518 G HN 0.422 nan 8.290 nan 0.000 0.554 519 K N -0.017 120.401 120.400 0.031 0.000 2.057 519 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 519 K C 2.756 179.378 176.600 0.036 0.000 1.049 519 K CA 1.307 57.612 56.287 0.030 0.000 0.931 519 K CB -0.183 32.337 32.500 0.034 0.000 0.714 519 K HN 0.360 nan 8.250 nan 0.000 0.440 520 Q N 0.619 120.446 119.800 0.045 0.000 2.050 520 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 520 Q C 2.173 178.202 176.000 0.049 0.000 0.980 520 Q CA 1.260 57.092 55.803 0.048 0.000 0.840 520 Q CB -0.100 28.669 28.738 0.052 0.000 0.898 520 Q HN 0.303 nan 8.270 nan 0.000 0.424 521 L N -0.114 121.138 121.223 0.049 0.000 2.156 521 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 521 L C 2.436 179.337 176.870 0.051 0.000 1.095 521 L CA 0.682 55.558 54.840 0.061 0.000 0.770 521 L CB -0.564 41.527 42.059 0.054 0.000 0.914 521 L HN 0.210 nan 8.230 nan 0.000 0.439 522 A N -0.167 122.672 122.820 0.032 0.000 1.930 522 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 522 A C 2.258 179.861 177.584 0.030 0.000 1.175 522 A CA 1.189 53.239 52.037 0.021 0.000 0.627 522 A CB -0.208 18.799 19.000 0.012 0.000 0.815 522 A HN 0.129 nan 8.150 nan 0.000 0.443 523 K N 0.499 120.920 120.400 0.035 0.000 2.097 523 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 523 K C 1.774 178.401 176.600 0.045 0.000 1.049 523 K CA 1.494 57.802 56.287 0.035 0.000 0.933 523 K CB -0.323 32.197 32.500 0.034 0.000 0.717 523 K HN 0.574 nan 8.250 nan 0.000 0.442 524 K N 0.066 120.504 120.400 0.062 0.000 2.103 524 K HA 0.050 4.369 4.320 -0.001 0.000 0.204 524 K C 2.201 178.867 176.600 0.110 0.000 1.052 524 K CA 0.842 57.178 56.287 0.083 0.000 0.945 524 K CB -0.023 32.540 32.500 0.105 0.000 0.722 524 K HN 0.069 nan 8.250 nan 0.000 0.443 525 I N 0.840 121.470 120.570 0.099 0.000 2.406 525 I HA -0.173 3.997 4.170 -0.001 0.000 0.249 525 I C 2.452 178.599 176.117 0.049 0.000 1.122 525 I CA 0.704 62.051 61.300 0.079 0.000 1.431 525 I CB -0.098 37.895 38.000 -0.011 0.000 1.087 525 I HN 0.218 nan 8.210 nan 0.000 0.424 526 E N 1.804 122.026 120.200 0.036 0.000 2.068 526 E HA -0.251 4.099 4.350 -0.001 0.000 0.207 526 E C -0.615 176.002 176.600 0.028 0.000 1.032 526 E CA 2.088 58.504 56.400 0.026 0.000 0.839 526 E CB -0.789 28.924 29.700 0.022 0.000 0.758 526 E HN 0.313 nan 8.360 nan 0.000 0.457 527 P HA -0.115 nan 4.420 nan 0.000 0.223 527 P C 0.433 177.753 177.300 0.033 0.000 1.151 527 P CA 1.214 64.332 63.100 0.029 0.000 0.787 527 P CB -0.055 31.662 31.700 0.028 0.000 0.788 528 E N -0.196 120.033 120.200 0.048 0.000 2.274 528 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 528 E C 2.022 178.647 176.600 0.041 0.000 0.996 528 E CA 0.431 56.864 56.400 0.056 0.000 0.840 528 E CB -0.393 29.366 29.700 0.100 0.000 0.772 528 E HN 0.302 nan 8.360 nan 0.000 0.491 529 L N 0.929 122.171 121.223 0.031 0.000 2.217 529 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 529 L C 0.999 177.878 176.870 0.015 0.000 1.107 529 L CA 0.513 55.366 54.840 0.021 0.000 0.783 529 L CB -0.160 41.908 42.059 0.015 0.000 0.919 529 L HN 0.041 nan 8.230 nan 0.000 0.442 530 E N 0.100 120.310 120.200 0.015 0.000 2.392 530 E HA 0.333 4.683 4.350 -0.001 0.000 0.264 530 E C 0.534 177.140 176.600 0.010 0.000 1.024 530 E CA 0.531 56.937 56.400 0.011 0.000 0.903 530 E CB 0.549 30.256 29.700 0.011 0.000 0.963 530 E HN 0.236 nan 8.360 nan 0.000 0.432 531 G N 1.534 110.337 108.800 0.006 0.000 2.829 531 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.628 531 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.628 531 G C 0.476 175.378 174.900 0.004 0.000 1.412 531 G CA -0.128 44.974 45.100 0.004 0.000 0.864 531 G HN 0.664 nan 8.290 nan 0.000 0.544 532 S N -1.306 114.396 115.700 0.002 0.000 2.548 532 S HA 0.417 4.886 4.470 -0.001 0.000 0.215 532 S C 1.382 175.985 174.600 0.005 0.000 0.976 532 S CA 1.046 59.246 58.200 0.001 0.000 0.908 532 S CB -0.069 63.129 63.200 -0.003 0.000 0.781 532 S HN 2.291 nan 8.310 nan 0.000 0.519 533 S N 1.857 117.562 115.700 0.009 0.000 2.562 533 S HA 0.617 5.087 4.470 -0.001 0.000 0.281 533 S C 0.346 174.957 174.600 0.018 0.000 1.333 533 S CA -0.398 57.809 58.200 0.012 0.000 1.052 533 S CB 0.579 63.786 63.200 0.012 0.000 0.884 533 S HN 0.684 nan 8.310 nan 0.000 0.506 534 A N 3.198 126.029 122.820 0.019 0.000 2.477 534 A HA 0.493 4.813 4.320 -0.001 0.000 0.246 534 A C 0.035 177.640 177.584 0.035 0.000 1.078 534 A CA -0.618 51.435 52.037 0.027 0.000 0.770 534 A CB -0.079 18.936 19.000 0.024 0.000 1.011 534 A HN 0.972 nan 8.150 nan 0.000 0.494 535 V N 2.910 122.854 119.914 0.051 0.000 2.370 535 V HA 0.434 4.554 4.120 -0.001 0.000 0.279 535 V C 1.067 177.211 176.094 0.083 0.000 1.029 535 V CA 0.532 62.877 62.300 0.075 0.000 0.870 535 V CB 1.155 33.044 31.823 0.110 0.000 0.984 535 V HN 1.125 nan 8.190 nan 0.000 0.451 536 T N -1.590 113.000 114.554 0.060 0.000 3.111 536 T HA 0.008 4.357 4.350 -0.001 0.000 0.284 536 T C 1.358 176.064 174.700 0.011 0.000 0.983 536 T CA 0.431 62.557 62.100 0.043 0.000 0.900 536 T CB 0.200 69.081 68.868 0.021 0.000 1.132 536 T HN 0.624 nan 8.240 nan 0.000 0.531 537 S N 0.633 116.309 115.700 -0.040 0.000 2.561 537 S HA 0.099 4.568 4.470 -0.001 0.000 0.225 537 S C 0.662 175.048 174.600 -0.357 0.000 0.977 537 S CA -0.248 57.822 58.200 -0.217 0.000 0.926 537 S CB -0.547 62.463 63.200 -0.318 0.000 0.769 537 S HN 0.690 nan 8.310 nan 0.000 0.533 538 H N 1.591 120.666 119.070 0.008 0.000 2.960 538 H HA 0.334 4.890 4.556 -0.000 0.000 0.302 538 H C -0.317 175.014 175.328 0.005 0.000 1.515 538 H CA -0.595 55.457 56.048 0.006 0.000 1.431 538 H CB 0.231 29.997 29.762 0.007 0.000 1.890 538 H HN 0.376 nan 8.280 nan 0.000 0.762 539 D N -0.245 120.247 120.400 0.154 0.000 2.362 539 D HA -0.087 4.553 4.640 -0.001 0.000 0.238 539 D C 1.026 177.367 176.300 0.069 0.000 1.212 539 D CA 0.309 54.356 54.000 0.078 0.000 0.902 539 D CB 0.903 41.735 40.800 0.054 0.000 1.180 539 D HN 0.552 nan 8.370 nan 0.000 0.445 540 S N 0.236 115.960 115.700 0.040 0.000 2.419 540 S HA -0.218 4.252 4.470 -0.001 0.000 0.233 540 S C 1.986 176.598 174.600 0.021 0.000 1.016 540 S CA 1.213 59.431 58.200 0.031 0.000 0.974 540 S CB -0.282 62.930 63.200 0.019 0.000 0.786 540 S HN 0.567 nan 8.310 nan 0.000 0.492 541 S N 1.541 117.247 115.700 0.010 0.000 2.338 541 S HA -0.110 4.360 4.470 -0.001 0.000 0.218 541 S C 2.005 176.597 174.600 -0.014 0.000 1.032 541 S CA 1.852 60.047 58.200 -0.009 0.000 0.999 541 S CB -1.319 61.870 63.200 -0.018 0.000 0.905 541 S HN 0.681 nan 8.310 nan 0.000 0.439 542 T N 3.018 117.561 114.554 -0.019 0.000 2.665 542 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 542 T C 1.742 176.418 174.700 -0.040 0.000 1.035 542 T CA 1.684 63.741 62.100 -0.070 0.000 1.151 542 T CB -0.696 68.085 68.868 -0.144 0.000 0.862 542 T HN 0.417 nan 8.240 nan 0.000 0.438 543 N N 0.993 119.713 118.700 0.032 0.000 2.120 543 N HA -0.047 4.692 4.740 -0.001 0.000 0.188 543 N C 2.177 177.715 175.510 0.047 0.000 1.024 543 N CA 1.398 54.486 53.050 0.063 0.000 0.852 543 N CB -0.926 37.610 38.487 0.082 0.000 1.003 543 N HN 0.514 nan 8.380 nan 0.000 0.424 544 G N 0.945 109.766 108.800 0.035 0.000 2.408 544 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.217 544 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.217 544 G C 1.688 176.623 174.900 0.059 0.000 1.150 544 G CA 0.281 45.406 45.100 0.041 0.000 0.776 544 G HN 0.220 nan 8.290 nan 0.000 0.542 545 L N 0.018 121.258 121.223 0.029 0.000 2.056 545 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 545 L C 2.803 179.734 176.870 0.101 0.000 1.078 545 L CA 0.620 55.488 54.840 0.046 0.000 0.749 545 L CB -0.317 41.737 42.059 -0.008 0.000 0.901 545 L HN 0.171 nan 8.230 nan 0.000 0.433 546 I N -1.015 119.586 120.570 0.052 0.000 2.226 546 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 546 I C 2.839 178.999 176.117 0.071 0.000 1.100 546 I CA 1.261 62.590 61.300 0.049 0.000 1.374 546 I CB -0.292 37.721 38.000 0.022 0.000 1.057 546 I HN 0.208 nan 8.210 nan 0.000 0.413 547 S N 0.631 116.381 115.700 0.083 0.000 2.370 547 S HA -0.250 4.220 4.470 -0.001 0.000 0.226 547 S C 2.063 176.725 174.600 0.103 0.000 1.033 547 S CA 1.514 59.762 58.200 0.080 0.000 1.011 547 S CB -0.442 62.806 63.200 0.079 0.000 0.852 547 S HN 0.435 nan 8.310 nan 0.000 0.457 548 F N 1.728 121.676 119.950 -0.004 0.000 2.134 548 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 548 F C 1.847 177.644 175.800 -0.005 0.000 1.097 548 F CA 1.519 59.516 58.000 -0.005 0.000 1.264 548 F CB -0.399 38.596 39.000 -0.008 0.000 1.001 548 F HN 0.226 nan 8.300 nan 0.000 0.479 549 I N 0.385 121.012 120.570 0.095 0.000 2.163 549 I HA -0.346 3.823 4.170 -0.001 0.000 0.243 549 I C 2.345 178.417 176.117 -0.075 0.000 1.085 549 I CA 1.621 62.919 61.300 -0.004 0.000 1.347 549 I CB -0.486 37.546 38.000 0.053 0.000 1.044 549 I HN 0.074 nan 8.210 nan 0.000 0.408 550 K N 0.039 120.415 120.400 -0.040 0.000 2.148 550 K HA -0.217 4.103 4.320 -0.001 0.000 0.204 550 K C 2.136 178.688 176.600 -0.080 0.000 1.050 550 K CA 1.082 57.343 56.287 -0.044 0.000 0.942 550 K CB -0.210 32.282 32.500 -0.013 0.000 0.724 550 K HN 0.415 nan 8.250 nan 0.000 0.446 551 Q N 0.454 120.184 119.800 -0.117 0.000 2.172 551 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 551 Q C 1.708 177.582 176.000 -0.210 0.000 0.964 551 Q CA 1.067 56.784 55.803 -0.143 0.000 0.855 551 Q CB 0.399 29.057 28.738 -0.134 0.000 0.918 551 Q HN 0.247 nan 8.270 nan 0.000 0.444 552 Q N -0.128 119.474 119.800 -0.330 0.000 2.402 552 Q HA -0.024 4.315 4.340 -0.001 0.000 0.206 552 Q C 1.748 177.630 176.000 -0.196 0.000 0.919 552 Q CA 0.492 56.083 55.803 -0.353 0.000 0.923 552 Q CB 0.219 28.557 28.738 -0.667 0.000 1.048 552 Q HN 0.477 nan 8.270 nan 0.000 0.515 553 R N 0.034 120.449 120.500 -0.143 0.000 2.235 553 R HA -0.015 4.325 4.340 -0.001 0.000 0.213 553 R C 0.375 176.639 176.300 -0.061 0.000 1.059 553 R CA 1.199 57.249 56.100 -0.084 0.000 0.997 553 R CB 0.130 30.396 30.300 -0.058 0.000 0.884 553 R HN -0.034 nan 8.270 nan 0.000 0.462 554 D N 0.701 121.061 120.400 -0.065 0.000 2.379 554 D HA 0.034 4.674 4.640 -0.001 0.000 0.208 554 D C -0.168 176.105 176.300 -0.045 0.000 1.065 554 D CA 0.318 54.291 54.000 -0.046 0.000 0.848 554 D CB 0.560 41.336 40.800 -0.040 0.000 0.949 554 D HN 0.096 nan 8.370 nan 0.000 0.509 555 T N 1.948 116.466 114.554 -0.060 0.000 2.867 555 T HA 0.047 4.396 4.350 -0.001 0.000 0.297 555 T C 0.576 175.255 174.700 -0.036 0.000 0.989 555 T CA 0.247 62.316 62.100 -0.052 0.000 1.159 555 T CB 1.209 70.035 68.868 -0.070 0.000 0.928 555 T HN -0.160 nan 8.240 nan 0.000 0.538 556 K N 3.962 124.347 120.400 -0.025 0.000 2.262 556 K HA 0.415 4.734 4.320 -0.001 0.000 0.282 556 K C -0.179 176.414 176.600 -0.012 0.000 1.066 556 K CA -0.345 55.932 56.287 -0.016 0.000 0.901 556 K CB 0.848 33.340 32.500 -0.012 0.000 1.089 556 K HN 0.478 nan 8.250 nan 0.000 0.476 557 L N 0.000 121.217 121.223 -0.009 0.000 2.949 557 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 557 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 557 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502