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 3a13_1_G DATA FIRST_RESID 8 DATA SEQUENCE IYDYYVDKGY EPSKKRDIIA VFRVTPAEGY TIEQAAGAVA AESSTGTWTT DATA SEQUENCE LYPWYEQERW ADLSAKAYDF HDMGDGSWIV RIAYPFHAFE EANLPGLLAS DATA SEQUENCE IAGNIFGMKR VKGLRLEDLY FPEKLIREFD GPAFGIEGVR KMLEIKDRPI DATA SEQUENCE YGVVPKPKVG YSPEEFEKLA YDLLSNGADY MXDDENLTSP WYNRFEERAE DATA SEQUENCE IMAKIIDKVE NETGEKKTWF ANITADLLEM EQRLEVLADL GLKHAMVDVV DATA SEQUENCE ITGWGALRYI RDLAADYGLA IHGHRAMHAA FTRNPYHGIS MFVLAKLYRL DATA SEQUENCE IGIDQLHVGT AGAGKLEGER DITIQNARIL RESHYKPDEN DVFHLEQKFY DATA SEQUENCE SIKAAFPTSS GGLHPGNIQP VIEALGTDIV LQLGGGTLGH PDGPAAGARA DATA SEQUENCE VRQAIDAIMQ GIPLDEYAKT HKELARALEK WGHVTPV 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.150 176.117 0.054 0.000 1.063 8 I CA 0.000 61.307 61.300 0.011 0.000 1.566 8 I CB 0.000 38.026 38.000 0.043 0.000 1.214 9 Y N 2.044 122.465 120.300 0.201 0.000 2.553 9 Y HA 0.228 4.889 4.550 0.186 0.000 0.303 9 Y C 2.229 178.309 175.900 0.300 0.000 1.194 9 Y CA 1.557 59.838 58.100 0.302 0.000 1.305 9 Y CB -0.484 38.112 38.460 0.226 0.000 1.045 9 Y HN 0.842 nan 8.280 nan 0.000 0.514 10 D N -0.708 119.879 120.400 0.311 0.000 2.354 10 D HA -0.287 4.463 4.640 0.183 0.000 0.216 10 D C 1.676 178.084 176.300 0.180 0.000 0.970 10 D CA 1.147 55.270 54.000 0.204 0.000 0.905 10 D CB -0.990 39.885 40.800 0.124 0.000 0.903 10 D HN 0.612 nan 8.370 nan 0.000 0.508 11 Y N -0.579 119.783 120.300 0.102 0.000 2.293 11 Y HA -0.055 4.604 4.550 0.182 0.000 0.291 11 Y C 1.296 177.094 175.900 -0.169 0.000 1.137 11 Y CA 1.238 59.303 58.100 -0.059 0.000 1.202 11 Y CB -0.078 38.305 38.460 -0.128 0.000 0.990 11 Y HN 0.336 nan 8.280 nan 0.000 0.537 12 Y N -0.420 119.877 120.300 -0.005 0.000 2.471 12 Y HA 0.262 4.924 4.550 0.186 0.000 0.286 12 Y C -0.069 175.761 175.900 -0.117 0.000 1.188 12 Y CA -0.281 57.732 58.100 -0.144 0.000 1.286 12 Y CB 0.117 38.572 38.460 -0.007 0.000 1.072 12 Y HN -0.214 nan 8.280 nan 0.000 0.517 13 V N 0.861 120.798 119.914 0.038 0.000 2.417 13 V HA 0.316 4.546 4.120 0.183 0.000 0.291 13 V C -0.780 175.327 176.094 0.022 0.000 1.024 13 V CA -0.703 61.650 62.300 0.089 0.000 0.861 13 V CB 1.844 33.739 31.823 0.121 0.000 0.985 13 V HN 0.030 nan 8.190 nan 0.000 0.436 14 D N 3.366 123.818 120.400 0.087 0.000 2.411 14 D HA 0.236 4.986 4.640 0.183 0.000 0.239 14 D C 0.624 177.047 176.300 0.206 0.000 1.307 14 D CA -0.447 53.602 54.000 0.083 0.000 0.930 14 D CB 1.190 41.990 40.800 0.001 0.000 1.395 14 D HN 0.468 nan 8.370 nan 0.000 0.536 15 K N 0.514 121.021 120.400 0.179 0.000 2.515 15 K HA 0.072 4.502 4.320 0.183 0.000 0.196 15 K C 1.642 178.356 176.600 0.189 0.000 1.038 15 K CA 0.661 57.080 56.287 0.220 0.000 0.967 15 K CB 0.481 33.050 32.500 0.115 0.000 0.780 15 K HN 0.311 nan 8.250 nan 0.000 0.483 16 G N 0.226 109.116 108.800 0.150 0.000 2.744 16 G HA2 -0.145 3.925 3.960 0.183 0.000 0.211 16 G HA3 -0.145 3.925 3.960 0.183 0.000 0.211 16 G C 0.081 175.050 174.900 0.116 0.000 1.146 16 G CA -0.227 44.938 45.100 0.109 0.000 0.787 16 G HN 0.208 nan 8.290 nan 0.000 0.534 17 Y N 1.340 121.662 120.300 0.037 0.000 2.497 17 Y HA 0.408 5.068 4.550 0.183 0.000 0.334 17 Y C -0.142 175.696 175.900 -0.104 0.000 1.199 17 Y CA -0.721 57.357 58.100 -0.037 0.000 1.425 17 Y CB 0.993 39.418 38.460 -0.057 0.000 1.291 17 Y HN 0.052 nan 8.280 nan 0.000 0.562 18 E N 8.090 127.710 120.200 -0.967 0.000 2.141 18 E HA 0.385 4.845 4.350 0.183 0.000 0.259 18 E C -2.753 173.228 176.600 -1.032 0.000 0.883 18 E CA -2.819 53.136 56.400 -0.742 0.000 0.744 18 E CB 0.703 30.150 29.700 -0.421 0.000 1.150 18 E HN 0.346 nan 8.360 nan 0.000 0.420 19 P HA -0.013 nan 4.420 nan 0.000 0.266 19 P C -0.513 176.629 177.300 -0.263 0.000 1.195 19 P CA -0.158 62.673 63.100 -0.448 0.000 0.768 19 P CB 1.139 32.593 31.700 -0.411 0.000 0.838 20 S N 1.981 117.628 115.700 -0.088 0.000 2.439 20 S HA 0.144 4.724 4.470 0.183 0.000 0.282 20 S C 1.184 175.828 174.600 0.073 0.000 1.170 20 S CA -0.537 57.657 58.200 -0.012 0.000 1.054 20 S CB 0.124 63.351 63.200 0.044 0.000 0.956 20 S HN 0.212 nan 8.310 nan 0.000 0.490 21 K N 3.196 123.624 120.400 0.046 0.000 2.281 21 K HA -0.000 4.430 4.320 0.183 0.000 0.203 21 K C 1.504 178.260 176.600 0.260 0.000 1.046 21 K CA 1.195 57.554 56.287 0.120 0.000 0.938 21 K CB 0.109 32.654 32.500 0.074 0.000 0.737 21 K HN 0.425 nan 8.250 nan 0.000 0.458 22 K N -0.455 120.059 120.400 0.190 0.000 2.352 22 K HA 0.127 4.557 4.320 0.183 0.000 0.194 22 K C 1.276 178.028 176.600 0.254 0.000 1.038 22 K CA 0.666 57.066 56.287 0.188 0.000 1.023 22 K CB 0.607 33.182 32.500 0.125 0.000 0.840 22 K HN 0.121 nan 8.250 nan 0.000 0.519 23 R N 0.033 120.709 120.500 0.292 0.000 2.453 23 R HA 0.154 4.604 4.340 0.183 0.000 0.233 23 R C -0.405 176.139 176.300 0.407 0.000 0.895 23 R CA -0.119 56.230 56.100 0.415 0.000 1.028 23 R CB 0.861 31.298 30.300 0.227 0.000 1.255 23 R HN -0.030 nan 8.270 nan 0.000 0.571 24 D N 1.029 121.641 120.400 0.354 0.000 2.193 24 D HA 0.267 5.017 4.640 0.183 0.000 0.244 24 D C -0.321 176.262 176.300 0.472 0.000 1.064 24 D CA -0.404 53.817 54.000 0.367 0.000 0.845 24 D CB 1.861 42.838 40.800 0.295 0.000 1.148 24 D HN -0.113 nan 8.370 nan 0.000 0.464 25 I N 2.013 122.866 120.570 0.472 0.000 2.519 25 I HA 0.202 4.482 4.170 0.183 0.000 0.287 25 I C 0.291 176.748 176.117 0.566 0.000 1.047 25 I CA -0.097 61.496 61.300 0.489 0.000 1.381 25 I CB 0.688 38.901 38.000 0.356 0.000 1.417 25 I HN 0.129 nan 8.210 nan 0.000 0.540 26 I N 5.766 126.671 120.570 0.558 0.000 2.410 26 I HA 0.518 4.797 4.170 0.183 0.000 0.286 26 I C -0.138 176.163 176.117 0.307 0.000 1.009 26 I CA -0.617 60.963 61.300 0.467 0.000 1.111 26 I CB 1.621 39.853 38.000 0.388 0.000 1.262 26 I HN 0.591 nan 8.210 nan 0.000 0.443 27 A N 6.503 129.487 122.820 0.273 0.000 2.301 27 A HA 0.713 5.143 4.320 0.183 0.000 0.298 27 A C -0.411 177.058 177.584 -0.192 0.000 1.185 27 A CA -0.434 51.556 52.037 -0.078 0.000 0.830 27 A CB 0.867 19.748 19.000 -0.197 0.000 1.112 27 A HN 0.474 nan 8.150 nan 0.000 0.508 28 V N 3.419 123.147 119.914 -0.310 0.000 2.347 28 V HA 0.426 4.656 4.120 0.183 0.000 0.280 28 V C -0.911 174.983 176.094 -0.334 0.000 1.021 28 V CA -0.064 62.106 62.300 -0.216 0.000 0.847 28 V CB 0.213 31.978 31.823 -0.098 0.000 0.990 28 V HN 0.690 nan 8.190 nan 0.000 0.444 29 F N 3.268 123.229 119.950 0.017 0.000 2.480 29 F HA 0.603 5.232 4.527 0.171 0.000 0.329 29 F C 0.474 176.316 175.800 0.071 0.000 1.091 29 F CA -0.834 57.191 58.000 0.042 0.000 0.972 29 F CB 1.715 40.717 39.000 0.004 0.000 1.150 29 F HN 0.306 nan 8.300 nan 0.000 0.467 30 R N 2.510 123.203 120.500 0.322 0.000 2.196 30 R HA 0.606 5.056 4.340 0.183 0.000 0.340 30 R C -1.735 174.749 176.300 0.307 0.000 1.043 30 R CA -0.271 56.002 56.100 0.288 0.000 0.883 30 R CB 0.481 30.931 30.300 0.250 0.000 1.078 30 R HN 0.548 nan 8.270 nan 0.000 0.462 31 V N 4.116 124.202 119.914 0.286 0.000 2.398 31 V HA 0.310 4.540 4.120 0.183 0.000 0.286 31 V C -0.121 176.145 176.094 0.287 0.000 1.026 31 V CA -0.591 61.848 62.300 0.232 0.000 0.868 31 V CB 1.860 33.763 31.823 0.134 0.000 0.982 31 V HN 0.756 nan 8.190 nan 0.000 0.443 32 T N 7.370 122.074 114.554 0.251 0.000 2.874 32 T HA 0.376 4.836 4.350 0.183 0.000 0.321 32 T C -2.646 172.150 174.700 0.159 0.000 1.075 32 T CA -1.241 60.998 62.100 0.232 0.000 0.966 32 T CB 1.387 70.378 68.868 0.204 0.000 1.001 32 T HN 0.400 nan 8.240 nan 0.000 0.476 33 P HA 0.300 nan 4.420 nan 0.000 0.268 33 P C -0.243 177.138 177.300 0.136 0.000 1.205 33 P CA -0.345 62.828 63.100 0.123 0.000 0.771 33 P CB 0.443 32.226 31.700 0.139 0.000 0.858 34 A N 2.189 125.088 122.820 0.131 0.000 2.429 34 A HA 0.123 4.553 4.320 0.183 0.000 0.242 34 A C 0.487 178.210 177.584 0.233 0.000 1.088 34 A CA -0.023 52.113 52.037 0.165 0.000 0.784 34 A CB -0.360 18.735 19.000 0.158 0.000 1.038 34 A HN 0.502 nan 8.150 nan 0.000 0.501 35 E N -0.117 120.180 120.200 0.162 0.000 2.480 35 E HA 0.353 4.813 4.350 0.183 0.000 0.258 35 E C 1.101 177.747 176.600 0.076 0.000 0.984 35 E CA 1.638 58.103 56.400 0.107 0.000 0.930 35 E CB -0.195 29.542 29.700 0.062 0.000 0.936 35 E HN 1.676 nan 8.360 nan 0.000 0.466 36 G N 3.210 112.003 108.800 -0.011 0.000 2.157 36 G HA2 -0.262 3.808 3.960 0.183 0.000 0.239 36 G HA3 -0.262 3.808 3.960 0.183 0.000 0.239 36 G C -0.560 174.099 174.900 -0.400 0.000 0.982 36 G CA 0.190 45.168 45.100 -0.204 0.000 0.650 36 G HN 0.423 nan 8.290 nan 0.000 0.527 37 Y N 0.968 121.287 120.300 0.030 0.000 2.425 37 Y HA 0.601 5.262 4.550 0.186 0.000 0.344 37 Y C 0.972 176.879 175.900 0.011 0.000 0.969 37 Y CA -0.213 57.903 58.100 0.027 0.000 1.052 37 Y CB 1.802 40.282 38.460 0.035 0.000 1.215 37 Y HN 0.303 nan 8.280 nan 0.000 0.451 38 T N -0.738 113.895 114.554 0.131 0.000 2.868 38 T HA 0.135 4.595 4.350 0.183 0.000 0.292 38 T C 1.097 175.779 174.700 -0.031 0.000 1.028 38 T CA -0.514 61.597 62.100 0.020 0.000 1.059 38 T CB 0.911 69.760 68.868 -0.031 0.000 0.991 38 T HN 0.633 nan 8.240 nan 0.000 0.531 39 I N 1.045 121.485 120.570 -0.216 0.000 2.264 39 I HA -0.099 4.180 4.170 0.183 0.000 0.248 39 I C 2.180 178.229 176.117 -0.113 0.000 1.111 39 I CA 1.608 62.717 61.300 -0.318 0.000 1.382 39 I CB -0.782 36.605 38.000 -1.023 0.000 1.060 39 I HN 0.823 nan 8.210 nan 0.000 0.418 40 E N 0.136 120.228 120.200 -0.180 0.000 2.085 40 E HA -0.268 4.192 4.350 0.183 0.000 0.194 40 E C 2.230 178.862 176.600 0.053 0.000 0.994 40 E CA 1.641 57.993 56.400 -0.079 0.000 0.801 40 E CB -0.275 29.311 29.700 -0.190 0.000 0.743 40 E HN 0.634 nan 8.360 nan 0.000 0.453 41 Q N -0.331 119.510 119.800 0.068 0.000 2.079 41 Q HA -0.050 4.400 4.340 0.183 0.000 0.200 41 Q C 2.198 178.245 176.000 0.078 0.000 0.974 41 Q CA 1.296 57.190 55.803 0.150 0.000 0.840 41 Q CB -0.133 28.757 28.738 0.254 0.000 0.898 41 Q HN 0.310 nan 8.270 nan 0.000 0.430 42 A N 1.065 123.897 122.820 0.020 0.000 1.873 42 A HA -0.076 4.354 4.320 0.183 0.000 0.215 42 A C 2.295 179.813 177.584 -0.109 0.000 1.186 42 A CA 1.504 53.498 52.037 -0.071 0.000 0.616 42 A CB -0.856 18.118 19.000 -0.043 0.000 0.823 42 A HN 0.381 nan 8.150 nan 0.000 0.442 43 A N -0.408 122.388 122.820 -0.040 0.000 1.902 43 A HA 0.120 4.550 4.320 0.183 0.000 0.217 43 A C 2.414 179.948 177.584 -0.083 0.000 1.181 43 A CA 1.957 53.953 52.037 -0.067 0.000 0.623 43 A CB -1.433 17.581 19.000 0.023 0.000 0.818 43 A HN 0.738 nan 8.150 nan 0.000 0.443 44 G N -0.372 108.431 108.800 0.004 0.000 2.446 44 G HA2 -0.052 4.018 3.960 0.183 0.000 0.217 44 G HA3 -0.052 4.018 3.960 0.183 0.000 0.217 44 G C 1.761 176.488 174.900 -0.288 0.000 1.168 44 G CA 1.582 46.702 45.100 0.033 0.000 0.771 44 G HN 0.840 nan 8.290 nan 0.000 0.551 45 A N -0.119 122.411 122.820 -0.485 0.000 1.933 45 A HA 0.100 4.530 4.320 0.183 0.000 0.218 45 A C 2.598 179.797 177.584 -0.641 0.000 1.175 45 A CA 1.829 53.280 52.037 -0.977 0.000 0.628 45 A CB -0.502 18.111 19.000 -0.645 0.000 0.814 45 A HN 0.274 nan 8.150 nan 0.000 0.444 46 V N -0.346 119.302 119.914 -0.443 0.000 2.379 46 V HA -0.186 4.044 4.120 0.183 0.000 0.245 46 V C 3.039 178.915 176.094 -0.363 0.000 1.044 46 V CA 1.750 63.793 62.300 -0.428 0.000 1.036 46 V CB -1.109 30.412 31.823 -0.503 0.000 0.664 46 V HN 0.601 nan 8.190 nan 0.000 0.453 47 A N 0.006 122.635 122.820 -0.318 0.000 1.933 47 A HA -0.121 4.309 4.320 0.183 0.000 0.218 47 A C 2.396 179.693 177.584 -0.478 0.000 1.175 47 A CA 2.133 54.009 52.037 -0.269 0.000 0.628 47 A CB -0.686 18.219 19.000 -0.158 0.000 0.814 47 A HN 0.555 nan 8.150 nan 0.000 0.444 48 A N -0.663 121.664 122.820 -0.823 0.000 1.855 48 A HA -0.105 4.325 4.320 0.183 0.000 0.215 48 A C 1.940 179.237 177.584 -0.479 0.000 1.191 48 A CA 1.515 52.872 52.037 -1.134 0.000 0.613 48 A CB -0.416 17.959 19.000 -1.041 0.000 0.829 48 A HN 0.408 nan 8.150 nan 0.000 0.442 49 E N 0.431 120.413 120.200 -0.363 0.000 2.338 49 E HA -0.092 4.368 4.350 0.183 0.000 0.197 49 E C 2.012 178.551 176.600 -0.103 0.000 1.007 49 E CA 1.230 57.523 56.400 -0.180 0.000 0.849 49 E CB -0.169 29.423 29.700 -0.180 0.000 0.774 49 E HN 0.735 nan 8.360 nan 0.000 0.506 50 S N -0.926 114.722 115.700 -0.087 0.000 2.556 50 S HA 0.085 4.665 4.470 0.183 0.000 0.216 50 S C 1.446 176.150 174.600 0.173 0.000 0.970 50 S CA 0.386 58.622 58.200 0.059 0.000 0.912 50 S CB 0.299 63.588 63.200 0.147 0.000 0.790 50 S HN 0.159 nan 8.310 nan 0.000 0.504 51 S N 1.866 117.602 115.700 0.060 0.000 3.697 51 S HA 0.224 4.804 4.470 0.183 0.000 0.184 51 S C 1.173 175.771 174.600 -0.004 0.000 1.045 51 S CA 0.481 58.710 58.200 0.049 0.000 1.330 51 S CB -0.304 62.917 63.200 0.035 0.000 1.393 51 S HN 0.421 nan 8.310 nan 0.000 0.855 52 T N -0.276 114.283 114.554 0.009 0.000 3.145 52 T HA 0.523 4.983 4.350 0.183 0.000 0.255 52 T C 0.759 175.663 174.700 0.340 0.000 1.039 52 T CA 0.114 62.267 62.100 0.090 0.000 0.928 52 T CB -0.308 68.421 68.868 -0.233 0.000 1.029 52 T HN 0.742 nan 8.240 nan 0.000 0.554 53 G N -0.103 108.812 108.800 0.191 0.000 2.531 53 G HA2 0.696 4.766 3.960 0.183 0.000 0.313 53 G HA3 0.696 4.766 3.960 0.183 0.000 0.313 53 G C -0.438 174.605 174.900 0.239 0.000 1.238 53 G CA -0.120 45.152 45.100 0.285 0.000 0.994 53 G HN 0.674 nan 8.290 nan 0.000 0.493 54 T N -1.384 113.342 114.554 0.287 0.000 2.853 54 T HA 0.446 4.906 4.350 0.183 0.000 0.311 54 T C 0.662 175.512 174.700 0.251 0.000 1.307 54 T CA -0.384 61.836 62.100 0.200 0.000 1.019 54 T CB 0.822 69.713 68.868 0.039 0.000 1.264 54 T HN 0.927 nan 8.240 nan 0.000 0.497 55 W N 1.870 123.278 121.300 0.179 0.000 2.595 55 W HA 0.298 5.068 4.660 0.184 0.000 0.257 55 W C -0.023 176.508 176.519 0.019 0.000 1.267 55 W CA 1.079 58.510 57.345 0.145 0.000 1.300 55 W CB -0.539 28.997 29.460 0.125 0.000 1.120 55 W HN 0.752 nan 8.180 nan 0.000 0.618 56 T N 0.505 114.698 114.554 -0.602 0.000 2.906 56 T HA 0.521 4.981 4.350 0.183 0.000 0.295 56 T C 0.170 174.650 174.700 -0.367 0.000 1.075 56 T CA 0.201 61.907 62.100 -0.655 0.000 1.005 56 T CB 1.322 69.381 68.868 -1.348 0.000 1.136 56 T HN 0.099 nan 8.240 nan 0.000 0.498 57 T N 1.755 116.158 114.554 -0.251 0.000 2.940 57 T HA 0.578 5.038 4.350 0.183 0.000 0.309 57 T C 0.218 174.835 174.700 -0.138 0.000 1.056 57 T CA 0.510 62.513 62.100 -0.160 0.000 1.137 57 T CB -0.390 68.407 68.868 -0.118 0.000 0.976 57 T HN 1.166 nan 8.240 nan 0.000 0.547 58 L N 2.562 123.735 121.223 -0.084 0.000 2.354 58 L HA 0.789 5.238 4.340 0.183 0.000 0.269 58 L C -0.052 176.872 176.870 0.090 0.000 1.005 58 L CA -1.538 53.313 54.840 0.018 0.000 0.819 58 L CB 0.781 42.879 42.059 0.066 0.000 1.311 58 L HN 0.960 nan 8.230 nan 0.000 0.423 59 Y N 4.163 124.503 120.300 0.065 0.000 2.526 59 Y HA 0.479 5.139 4.550 0.183 0.000 0.330 59 Y C -1.629 174.384 175.900 0.190 0.000 1.156 59 Y CA -1.396 56.758 58.100 0.089 0.000 1.419 59 Y CB 1.060 39.569 38.460 0.082 0.000 1.250 59 Y HN 0.572 nan 8.280 nan 0.000 0.540 60 P HA 0.038 nan 4.420 nan 0.000 0.274 60 P C -0.442 176.550 177.300 -0.513 0.000 1.470 60 P CA 0.049 62.780 63.100 -0.614 0.000 1.001 60 P CB -0.259 31.073 31.700 -0.614 0.000 1.332 61 W N 3.937 124.976 121.300 -0.436 0.000 2.518 61 W HA 0.220 4.989 4.660 0.182 0.000 0.352 61 W C -1.174 175.317 176.519 -0.046 0.000 0.952 61 W CA -0.675 56.607 57.345 -0.106 0.000 1.624 61 W CB -0.836 28.744 29.460 0.200 0.000 1.135 61 W HN 0.150 nan 8.180 nan 0.000 0.540 62 Y N -0.871 119.103 120.300 -0.542 0.000 2.609 62 Y HA 0.609 5.269 4.550 0.185 0.000 0.342 62 Y C -0.124 175.584 175.900 -0.319 0.000 1.058 62 Y CA -2.315 55.459 58.100 -0.544 0.000 1.055 62 Y CB 0.392 38.277 38.460 -0.958 0.000 1.292 62 Y HN -0.064 nan 8.280 nan 0.000 0.476 63 E N 1.790 121.946 120.200 -0.073 0.000 2.292 63 E HA -0.049 4.411 4.350 0.183 0.000 0.265 63 E C 0.698 177.318 176.600 0.034 0.000 1.093 63 E CA -0.033 56.329 56.400 -0.062 0.000 0.922 63 E CB 1.047 30.745 29.700 -0.004 0.000 1.001 63 E HN 0.817 nan 8.360 nan 0.000 0.444 64 Q N 4.134 123.875 119.800 -0.099 0.000 2.112 64 Q HA -0.285 4.165 4.340 0.183 0.000 0.206 64 Q C 1.650 177.755 176.000 0.175 0.000 0.987 64 Q CA 2.459 58.267 55.803 0.009 0.000 0.858 64 Q CB -0.025 28.635 28.738 -0.129 0.000 0.905 64 Q HN 0.729 nan 8.270 nan 0.000 0.420 65 E N -0.142 120.110 120.200 0.085 0.000 2.110 65 E HA -0.213 4.247 4.350 0.183 0.000 0.193 65 E C 2.018 178.678 176.600 0.099 0.000 0.988 65 E CA 1.409 57.860 56.400 0.084 0.000 0.804 65 E CB -0.217 29.504 29.700 0.035 0.000 0.745 65 E HN 0.387 nan 8.360 nan 0.000 0.458 66 R N -0.813 119.750 120.500 0.104 0.000 2.066 66 R HA -0.161 4.289 4.340 0.183 0.000 0.232 66 R C 2.153 178.505 176.300 0.086 0.000 1.131 66 R CA 1.598 57.745 56.100 0.078 0.000 0.955 66 R CB -0.717 29.622 30.300 0.065 0.000 0.851 66 R HN 0.394 nan 8.270 nan 0.000 0.432 67 W N 1.184 122.465 121.300 -0.031 0.000 2.317 67 W HA -0.273 4.497 4.660 0.183 0.000 0.318 67 W C 2.051 178.547 176.519 -0.039 0.000 1.227 67 W CA 2.705 60.010 57.345 -0.066 0.000 1.269 67 W CB -0.530 28.909 29.460 -0.034 0.000 1.155 67 W HN 0.227 nan 8.180 nan 0.000 0.484 68 A N -0.520 122.376 122.820 0.127 0.000 2.019 68 A HA -0.228 4.202 4.320 0.183 0.000 0.219 68 A C 1.623 179.105 177.584 -0.169 0.000 1.164 68 A CA 2.165 54.146 52.037 -0.092 0.000 0.644 68 A CB -1.123 17.995 19.000 0.196 0.000 0.805 68 A HN 0.480 nan 8.150 nan 0.000 0.449 69 D N -0.668 119.671 120.400 -0.101 0.000 2.277 69 D HA -0.001 4.749 4.640 0.183 0.000 0.208 69 D C 1.371 177.549 176.300 -0.203 0.000 0.962 69 D CA 0.668 54.613 54.000 -0.093 0.000 0.865 69 D CB -0.083 40.719 40.800 0.003 0.000 0.939 69 D HN 0.418 nan 8.370 nan 0.000 0.510 70 L N -0.062 120.977 121.223 -0.307 0.000 2.667 70 L HA 0.271 4.721 4.340 0.183 0.000 0.232 70 L C 0.341 176.969 176.870 -0.403 0.000 1.138 70 L CA -0.243 54.349 54.840 -0.413 0.000 0.921 70 L CB 0.370 42.192 42.059 -0.395 0.000 1.180 70 L HN -0.138 nan 8.230 nan 0.000 0.487 71 S N 0.951 116.398 115.700 -0.422 0.000 2.545 71 S HA 0.569 5.149 4.470 0.183 0.000 0.275 71 S C 0.480 174.899 174.600 -0.302 0.000 1.299 71 S CA -0.640 57.341 58.200 -0.365 0.000 1.048 71 S CB 1.540 64.439 63.200 -0.501 0.000 0.938 71 S HN 0.283 nan 8.310 nan 0.000 0.496 72 A N 3.659 126.356 122.820 -0.207 0.000 2.332 72 A HA 0.584 5.014 4.320 0.183 0.000 0.258 72 A C -0.097 177.296 177.584 -0.318 0.000 1.087 72 A CA -0.358 51.432 52.037 -0.411 0.000 0.802 72 A CB 0.344 18.927 19.000 -0.694 0.000 1.042 72 A HN 0.585 nan 8.150 nan 0.000 0.489 73 K N 0.717 120.883 120.400 -0.391 0.000 2.463 73 K HA 0.540 4.970 4.320 0.183 0.000 0.255 73 K C -0.732 175.835 176.600 -0.057 0.000 0.942 73 K CA -0.313 55.822 56.287 -0.253 0.000 0.814 73 K CB 1.861 34.099 32.500 -0.437 0.000 1.122 73 K HN 0.777 nan 8.250 nan 0.000 0.425 74 A N 3.441 126.262 122.820 0.001 0.000 2.347 74 A HA 0.305 4.735 4.320 0.183 0.000 0.287 74 A C 0.183 177.869 177.584 0.171 0.000 1.199 74 A CA -0.062 51.979 52.037 0.007 0.000 0.851 74 A CB -0.404 18.586 19.000 -0.017 0.000 1.118 74 A HN 0.815 nan 8.150 nan 0.000 0.525 75 Y N 0.034 120.373 120.300 0.065 0.000 2.432 75 Y HA 0.422 5.083 4.550 0.184 0.000 0.252 75 Y C -0.032 176.001 175.900 0.221 0.000 1.097 75 Y CA -0.371 57.842 58.100 0.188 0.000 1.250 75 Y CB 0.619 39.211 38.460 0.219 0.000 1.245 75 Y HN 0.470 nan 8.280 nan 0.000 0.522 76 D N 0.632 120.752 120.400 -0.466 0.000 2.896 76 D HA 0.320 5.070 4.640 0.183 0.000 0.241 76 D C -1.939 174.218 176.300 -0.238 0.000 1.188 76 D CA -0.420 53.452 54.000 -0.213 0.000 0.879 76 D CB 1.805 42.362 40.800 -0.405 0.000 1.553 76 D HN 0.078 nan 8.370 nan 0.000 0.515 77 F N 2.078 122.069 119.950 0.068 0.000 2.536 77 F HA 0.264 4.902 4.527 0.185 0.000 0.322 77 F C -0.236 175.790 175.800 0.377 0.000 1.144 77 F CA -0.924 57.218 58.000 0.237 0.000 0.924 77 F CB 1.881 40.997 39.000 0.194 0.000 1.181 77 F HN 0.357 nan 8.300 nan 0.000 0.438 78 H N 2.198 121.507 119.070 0.399 0.000 2.727 78 H HA 0.243 4.907 4.556 0.181 0.000 0.330 78 H C -1.150 174.140 175.328 -0.064 0.000 0.986 78 H CA -0.730 55.404 56.048 0.143 0.000 1.251 78 H CB 1.055 30.807 29.762 -0.017 0.000 1.493 78 H HN 0.493 nan 8.280 nan 0.000 0.515 79 D N 5.003 124.810 120.400 -0.989 0.000 2.383 79 D HA -0.013 4.737 4.640 0.183 0.000 0.252 79 D C 0.752 176.466 176.300 -0.976 0.000 1.166 79 D CA -0.107 52.991 54.000 -1.503 0.000 0.879 79 D CB 0.924 40.762 40.800 -1.604 0.000 1.164 79 D HN 0.620 nan 8.370 nan 0.000 0.462 80 M N 2.095 121.346 119.600 -0.583 0.000 2.541 80 M HA 0.128 4.717 4.480 0.183 0.000 0.252 80 M C 1.465 177.651 176.300 -0.191 0.000 1.125 80 M CA 0.460 55.614 55.300 -0.243 0.000 1.091 80 M CB -0.443 32.142 32.600 -0.025 0.000 1.420 80 M HN 0.713 nan 8.290 nan 0.000 0.486 81 G N 2.069 110.703 108.800 -0.276 0.000 2.143 81 G HA2 -0.235 3.835 3.960 0.183 0.000 0.249 81 G HA3 -0.235 3.835 3.960 0.183 0.000 0.249 81 G C 0.032 174.895 174.900 -0.062 0.000 0.981 81 G CA 0.660 45.659 45.100 -0.169 0.000 0.665 81 G HN 0.580 nan 8.290 nan 0.000 0.528 82 D N -1.515 118.876 120.400 -0.016 0.000 2.513 82 D HA 0.442 5.192 4.640 0.183 0.000 0.222 82 D C 1.597 177.930 176.300 0.055 0.000 1.210 82 D CA 0.519 54.549 54.000 0.050 0.000 0.825 82 D CB -0.255 40.632 40.800 0.144 0.000 1.037 82 D HN 1.473 nan 8.370 nan 0.000 0.506 83 G N 0.179 109.012 108.800 0.054 0.000 2.195 83 G HA2 -0.204 3.866 3.960 0.183 0.000 0.224 83 G HA3 -0.204 3.866 3.960 0.183 0.000 0.224 83 G C 0.280 175.318 174.900 0.230 0.000 0.990 83 G CA 0.209 45.383 45.100 0.123 0.000 0.639 83 G HN 0.949 nan 8.290 nan 0.000 0.514 84 S N -0.987 114.846 115.700 0.222 0.000 2.607 84 S HA 0.843 5.423 4.470 0.183 0.000 0.303 84 S C -0.969 173.788 174.600 0.261 0.000 1.086 84 S CA -0.723 57.688 58.200 0.352 0.000 0.995 84 S CB 2.129 65.587 63.200 0.431 0.000 1.084 84 S HN 0.633 nan 8.310 nan 0.000 0.507 85 W N 0.759 122.147 121.300 0.147 0.000 2.936 85 W HA 0.567 5.333 4.660 0.178 0.000 0.338 85 W C -0.817 175.765 176.519 0.104 0.000 1.121 85 W CA -1.110 56.305 57.345 0.116 0.000 1.209 85 W CB 1.179 30.724 29.460 0.141 0.000 1.420 85 W HN 0.472 nan 8.180 nan 0.000 0.516 86 I N 3.728 124.472 120.570 0.290 0.000 2.396 86 I HA 0.239 4.519 4.170 0.183 0.000 0.289 86 I C -0.148 176.018 176.117 0.081 0.000 1.056 86 I CA -0.880 60.514 61.300 0.157 0.000 1.365 86 I CB -0.013 38.000 38.000 0.022 0.000 1.407 86 I HN 0.049 nan 8.210 nan 0.000 0.509 87 V N 7.787 127.696 119.914 -0.009 0.000 2.444 87 V HA 0.432 4.662 4.120 0.183 0.000 0.294 87 V C 0.273 176.246 176.094 -0.203 0.000 1.022 87 V CA -0.899 61.240 62.300 -0.267 0.000 0.850 87 V CB 1.893 33.510 31.823 -0.344 0.000 0.992 87 V HN 0.632 nan 8.190 nan 0.000 0.426 88 R N 5.060 125.317 120.500 -0.404 0.000 2.297 88 R HA 0.723 5.173 4.340 0.183 0.000 0.308 88 R C -1.039 175.072 176.300 -0.316 0.000 1.029 88 R CA -0.424 55.457 56.100 -0.365 0.000 0.929 88 R CB 1.536 31.470 30.300 -0.609 0.000 1.046 88 R HN 0.580 nan 8.270 nan 0.000 0.461 89 I N 1.690 122.305 120.570 0.076 0.000 2.498 89 I HA 0.404 4.684 4.170 0.183 0.000 0.290 89 I C -0.384 175.873 176.117 0.234 0.000 1.032 89 I CA -0.836 60.543 61.300 0.133 0.000 1.073 89 I CB 2.169 40.257 38.000 0.146 0.000 1.251 89 I HN 0.626 nan 8.210 nan 0.000 0.426 90 A N 6.374 129.252 122.820 0.097 0.000 2.317 90 A HA 0.801 5.231 4.320 0.183 0.000 0.327 90 A C -1.509 175.968 177.584 -0.178 0.000 1.178 90 A CA -0.290 51.828 52.037 0.136 0.000 0.817 90 A CB 0.546 19.633 19.000 0.145 0.000 1.189 90 A HN 0.637 nan 8.150 nan 0.000 0.489 91 Y N 2.450 122.844 120.300 0.156 0.000 2.376 91 Y HA 0.471 5.130 4.550 0.183 0.000 0.340 91 Y C -2.209 173.738 175.900 0.078 0.000 0.965 91 Y CA -2.587 55.568 58.100 0.092 0.000 1.078 91 Y CB 2.222 40.846 38.460 0.274 0.000 1.193 91 Y HN 0.499 nan 8.280 nan 0.000 0.452 92 P HA -0.032 nan 4.420 nan 0.000 0.271 92 P C 0.502 177.792 177.300 -0.018 0.000 1.220 92 P CA -0.173 62.914 63.100 -0.022 0.000 0.768 92 P CB 0.529 32.117 31.700 -0.186 0.000 0.848 93 F N 3.678 123.742 119.950 0.189 0.000 2.250 93 F HA -0.200 4.436 4.527 0.182 0.000 0.301 93 F C 1.796 177.673 175.800 0.129 0.000 1.077 93 F CA 1.368 59.488 58.000 0.200 0.000 1.348 93 F CB -1.790 37.288 39.000 0.131 0.000 1.040 93 F HN 0.445 nan 8.300 nan 0.000 0.509 94 H N -0.294 118.514 119.070 -0.436 0.000 2.543 94 H HA 0.470 5.136 4.556 0.184 0.000 0.269 94 H C 1.669 176.874 175.328 -0.204 0.000 1.005 94 H CA 0.555 56.469 56.048 -0.223 0.000 1.146 94 H CB -0.749 28.756 29.762 -0.428 0.000 1.353 94 H HN 0.404 nan 8.280 nan 0.000 0.595 95 A N 0.685 123.100 122.820 -0.676 0.000 2.066 95 A HA 0.130 4.560 4.320 0.183 0.000 0.218 95 A C 0.154 177.349 177.584 -0.648 0.000 1.157 95 A CA 0.154 51.735 52.037 -0.762 0.000 0.670 95 A CB -0.329 18.090 19.000 -0.967 0.000 0.804 95 A HN 0.199 nan 8.150 nan 0.000 0.453 96 F N -0.348 119.576 119.950 -0.044 0.000 2.492 96 F HA 0.441 5.079 4.527 0.185 0.000 0.327 96 F C 0.463 176.256 175.800 -0.011 0.000 1.079 96 F CA -1.492 56.487 58.000 -0.035 0.000 0.967 96 F CB 0.850 39.814 39.000 -0.060 0.000 1.169 96 F HN 0.146 nan 8.300 nan 0.000 0.472 97 E N 1.609 121.913 120.200 0.173 0.000 2.413 97 E HA 0.006 4.466 4.350 0.183 0.000 0.263 97 E C -0.592 176.040 176.600 0.054 0.000 1.015 97 E CA -0.321 56.131 56.400 0.086 0.000 0.916 97 E CB 0.517 30.247 29.700 0.050 0.000 0.947 97 E HN 0.607 nan 8.360 nan 0.000 0.440 98 E N 2.146 122.358 120.200 0.020 0.000 2.384 98 E HA 0.164 4.624 4.350 0.183 0.000 0.266 98 E C 0.050 176.587 176.600 -0.105 0.000 1.012 98 E CA 0.501 56.874 56.400 -0.046 0.000 0.901 98 E CB 0.655 30.327 29.700 -0.046 0.000 0.967 98 E HN 0.706 nan 8.360 nan 0.000 0.435 99 A N 3.990 126.692 122.820 -0.197 0.000 2.687 99 A HA -0.217 4.213 4.320 0.183 0.000 0.299 99 A C -0.015 177.461 177.584 -0.180 0.000 1.497 99 A CA 0.877 52.755 52.037 -0.266 0.000 0.751 99 A CB -1.602 17.260 19.000 -0.231 0.000 1.048 99 A HN 0.524 nan 8.150 nan 0.000 0.464 100 N N -0.216 118.395 118.700 -0.148 0.000 2.762 100 N HA 0.362 5.212 4.740 0.183 0.000 0.252 100 N C 0.424 175.876 175.510 -0.096 0.000 1.269 100 N CA -0.261 52.738 53.050 -0.085 0.000 0.799 100 N CB 0.610 39.073 38.487 -0.039 0.000 1.173 100 N HN 0.383 nan 8.380 nan 0.000 0.516 101 L N 4.792 125.975 121.223 -0.067 0.000 2.012 101 L HA 0.181 4.631 4.340 0.183 0.000 0.210 101 L C -0.994 175.802 176.870 -0.123 0.000 1.073 101 L CA 2.107 56.917 54.840 -0.050 0.000 0.748 101 L CB -1.010 41.112 42.059 0.104 0.000 0.891 101 L HN 0.346 nan 8.230 nan 0.000 0.431 102 P HA -0.111 nan 4.420 nan 0.000 0.215 102 P C 1.666 178.929 177.300 -0.062 0.000 1.153 102 P CA 1.838 64.915 63.100 -0.039 0.000 0.853 102 P CB -0.417 31.320 31.700 0.062 0.000 0.788 103 G N 0.098 108.872 108.800 -0.043 0.000 2.421 103 G HA2 -0.262 3.808 3.960 0.183 0.000 0.216 103 G HA3 -0.262 3.808 3.960 0.183 0.000 0.216 103 G C 1.523 176.382 174.900 -0.068 0.000 1.171 103 G CA 0.570 45.656 45.100 -0.024 0.000 0.775 103 G HN 0.294 nan 8.290 nan 0.000 0.543 104 L N -0.045 121.068 121.223 -0.182 0.000 2.083 104 L HA 0.065 4.515 4.340 0.183 0.000 0.209 104 L C 2.728 179.414 176.870 -0.307 0.000 1.083 104 L CA 0.958 55.562 54.840 -0.394 0.000 0.752 104 L CB -0.148 41.557 42.059 -0.590 0.000 0.899 104 L HN 0.201 nan 8.230 nan 0.000 0.433 105 L N -0.124 120.941 121.223 -0.264 0.000 2.141 105 L HA -0.153 4.297 4.340 0.183 0.000 0.209 105 L C 2.812 179.603 176.870 -0.132 0.000 1.094 105 L CA 0.937 55.623 54.840 -0.257 0.000 0.763 105 L CB -0.729 41.079 42.059 -0.418 0.000 0.908 105 L HN 0.352 nan 8.230 nan 0.000 0.437 106 A N -1.226 121.544 122.820 -0.084 0.000 2.019 106 A HA -0.167 4.262 4.320 0.183 0.000 0.219 106 A C 2.513 180.090 177.584 -0.012 0.000 1.164 106 A CA 1.957 53.982 52.037 -0.020 0.000 0.644 106 A CB -0.350 18.653 19.000 0.006 0.000 0.805 106 A HN 0.333 nan 8.150 nan 0.000 0.449 107 S N -0.488 115.198 115.700 -0.024 0.000 2.356 107 S HA -0.027 4.553 4.470 0.183 0.000 0.219 107 S C 1.549 176.132 174.600 -0.029 0.000 1.036 107 S CA 1.339 59.549 58.200 0.017 0.000 0.965 107 S CB -0.258 63.026 63.200 0.140 0.000 0.864 107 S HN 0.727 nan 8.310 nan 0.000 0.471 108 I N -0.986 119.523 120.570 -0.101 0.000 3.883 108 I HA 0.539 4.819 4.170 0.183 0.000 0.326 108 I C 0.614 176.739 176.117 0.014 0.000 1.283 108 I CA -0.320 60.952 61.300 -0.047 0.000 1.161 108 I CB 0.154 38.034 38.000 -0.200 0.000 1.012 108 I HN 0.120 nan 8.210 nan 0.000 0.421 109 A N 0.073 122.875 122.820 -0.029 0.000 2.897 109 A HA 0.826 5.256 4.320 0.183 0.000 0.230 109 A C 0.689 178.362 177.584 0.149 0.000 0.896 109 A CA 0.026 52.116 52.037 0.088 0.000 1.114 109 A CB -0.730 18.377 19.000 0.178 0.000 1.230 109 A HN 0.387 nan 8.150 nan 0.000 0.481 110 G N 0.047 108.848 108.800 0.001 0.000 3.434 110 G HA2 0.242 4.312 3.960 0.183 0.000 0.197 110 G HA3 0.242 4.312 3.960 0.183 0.000 0.197 110 G C 0.684 175.617 174.900 0.056 0.000 1.559 110 G CA 0.171 45.305 45.100 0.056 0.000 0.852 110 G HN 0.187 nan 8.290 nan 0.000 0.682 111 N N 1.227 119.934 118.700 0.013 0.000 2.348 111 N HA -0.121 4.729 4.740 0.183 0.000 0.185 111 N C 2.354 177.839 175.510 -0.041 0.000 1.019 111 N CA 1.231 54.290 53.050 0.014 0.000 0.880 111 N CB -0.387 38.104 38.487 0.006 0.000 0.965 111 N HN 0.606 nan 8.380 nan 0.000 0.437 112 I N -2.780 117.685 120.570 -0.174 0.000 2.423 112 I HA -0.180 4.100 4.170 0.183 0.000 0.254 112 I C 1.267 177.235 176.117 -0.248 0.000 1.151 112 I CA 1.245 62.368 61.300 -0.295 0.000 1.421 112 I CB -0.643 37.065 38.000 -0.486 0.000 1.079 112 I HN -0.205 nan 8.210 nan 0.000 0.431 113 F N 2.329 122.275 119.950 -0.006 0.000 2.502 113 F HA 0.133 4.833 4.527 0.288 0.000 0.298 113 F C 2.391 178.281 175.800 0.150 0.000 1.111 113 F CA 1.064 59.110 58.000 0.077 0.000 1.445 113 F CB -0.476 38.547 39.000 0.039 0.000 1.081 113 F HN 0.164 nan 8.300 nan 0.000 0.558 114 G N -1.045 107.881 108.800 0.209 0.000 3.277 114 G HA2 0.195 4.265 3.960 0.183 0.000 0.243 114 G HA3 0.195 4.265 3.960 0.183 0.000 0.243 114 G C 0.555 175.487 174.900 0.052 0.000 1.107 114 G CA -0.307 44.875 45.100 0.137 0.000 0.771 114 G HN 0.051 nan 8.290 nan 0.000 0.544 115 M N 0.724 120.333 119.600 0.014 0.000 2.228 115 M HA 0.187 4.776 4.480 0.183 0.000 0.351 115 M C 1.239 177.510 176.300 -0.048 0.000 1.233 115 M CA 0.143 55.416 55.300 -0.044 0.000 1.129 115 M CB 1.349 33.887 32.600 -0.104 0.000 1.604 115 M HN -0.036 nan 8.290 nan 0.000 0.457 116 K N 1.349 121.712 120.400 -0.062 0.000 2.283 116 K HA -0.119 4.311 4.320 0.183 0.000 0.202 116 K C 1.768 178.297 176.600 -0.118 0.000 1.048 116 K CA 1.014 57.266 56.287 -0.058 0.000 0.948 116 K CB -0.013 32.464 32.500 -0.038 0.000 0.742 116 K HN 0.515 nan 8.250 nan 0.000 0.458 117 R N 1.284 121.649 120.500 -0.225 0.000 2.280 117 R HA -0.042 4.408 4.340 0.183 0.000 0.207 117 R C 0.059 176.214 176.300 -0.242 0.000 1.043 117 R CA 0.501 56.331 56.100 -0.449 0.000 1.006 117 R CB 0.258 30.232 30.300 -0.542 0.000 0.885 117 R HN 0.038 nan 8.270 nan 0.000 0.467 118 V N -1.582 118.264 119.914 -0.114 0.000 2.495 118 V HA 0.314 4.544 4.120 0.183 0.000 0.298 118 V C 0.605 176.714 176.094 0.025 0.000 1.031 118 V CA -0.947 61.340 62.300 -0.023 0.000 0.871 118 V CB 1.942 33.761 31.823 -0.007 0.000 0.988 118 V HN 0.020 nan 8.190 nan 0.000 0.432 119 K N 3.381 123.813 120.400 0.054 0.000 2.155 119 K HA 0.294 4.724 4.320 0.183 0.000 0.203 119 K C 0.699 177.332 176.600 0.054 0.000 1.052 119 K CA 1.264 57.576 56.287 0.042 0.000 0.948 119 K CB 0.144 32.671 32.500 0.046 0.000 0.728 119 K HN 1.078 nan 8.250 nan 0.000 0.448 120 G N 0.646 109.538 108.800 0.154 0.000 2.720 120 G HA2 0.508 4.578 3.960 0.183 0.000 0.295 120 G HA3 0.508 4.578 3.960 0.183 0.000 0.295 120 G C -2.338 172.804 174.900 0.404 0.000 1.437 120 G CA -0.675 44.616 45.100 0.317 0.000 0.886 120 G HN 0.075 nan 8.290 nan 0.000 0.509 121 L N 0.920 122.502 121.223 0.598 0.000 2.516 121 L HA 0.739 5.189 4.340 0.183 0.000 0.267 121 L C -0.882 176.240 176.870 0.421 0.000 0.957 121 L CA -0.720 54.349 54.840 0.383 0.000 0.860 121 L CB 1.963 44.145 42.059 0.205 0.000 1.265 121 L HN 0.497 nan 8.230 nan 0.000 0.403 122 R N 4.404 125.147 120.500 0.405 0.000 2.409 122 R HA 0.454 4.904 4.340 0.183 0.000 0.313 122 R C -1.490 175.046 176.300 0.393 0.000 0.953 122 R CA -0.928 55.384 56.100 0.353 0.000 0.849 122 R CB 1.587 32.021 30.300 0.223 0.000 1.171 122 R HN 0.677 nan 8.270 nan 0.000 0.458 123 L N 4.898 126.365 121.223 0.406 0.000 2.385 123 L HA 0.157 4.607 4.340 0.183 0.000 0.281 123 L C 1.029 177.931 176.870 0.053 0.000 1.106 123 L CA 0.741 55.661 54.840 0.133 0.000 0.856 123 L CB 0.668 42.836 42.059 0.181 0.000 1.186 123 L HN 0.569 nan 8.230 nan 0.000 0.453 124 E N 2.246 122.429 120.200 -0.028 0.000 2.201 124 E HA 0.113 4.573 4.350 0.183 0.000 0.193 124 E C -0.213 176.414 176.600 0.044 0.000 0.957 124 E CA 0.405 56.810 56.400 0.009 0.000 0.858 124 E CB 0.481 30.191 29.700 0.017 0.000 0.816 124 E HN 0.669 nan 8.360 nan 0.000 0.475 125 D N -0.841 119.554 120.400 -0.009 0.000 2.609 125 D HA 0.376 5.126 4.640 0.183 0.000 0.239 125 D C -1.532 174.751 176.300 -0.028 0.000 1.229 125 D CA -0.512 53.538 54.000 0.085 0.000 0.808 125 D CB 1.616 42.490 40.800 0.124 0.000 1.448 125 D HN -0.139 nan 8.370 nan 0.000 0.433 126 L N 3.123 124.329 121.223 -0.029 0.000 2.406 126 L HA 0.320 4.770 4.340 0.183 0.000 0.270 126 L C -1.257 175.553 176.870 -0.100 0.000 0.982 126 L CA -0.985 53.785 54.840 -0.117 0.000 0.843 126 L CB 1.585 43.448 42.059 -0.325 0.000 1.225 126 L HN 0.437 nan 8.230 nan 0.000 0.412 127 Y N 4.576 124.880 120.300 0.007 0.000 2.336 127 Y HA 0.447 5.106 4.550 0.181 0.000 0.335 127 Y C -1.078 175.003 175.900 0.300 0.000 1.046 127 Y CA -0.216 57.928 58.100 0.074 0.000 1.198 127 Y CB 0.617 39.158 38.460 0.135 0.000 1.182 127 Y HN 0.251 nan 8.280 nan 0.000 0.502 128 F N 8.195 127.642 119.950 -0.839 0.000 2.444 128 F HA 0.436 5.074 4.527 0.184 0.000 0.342 128 F C -2.107 173.134 175.800 -0.931 0.000 1.121 128 F CA -3.483 54.132 58.000 -0.642 0.000 0.997 128 F CB 1.220 40.004 39.000 -0.361 0.000 1.130 128 F HN 0.449 nan 8.300 nan 0.000 0.454 129 P HA 0.037 nan 4.420 nan 0.000 0.272 129 P C 0.713 177.950 177.300 -0.105 0.000 1.240 129 P CA -0.093 62.952 63.100 -0.092 0.000 0.791 129 P CB 1.100 32.878 31.700 0.130 0.000 0.978 130 E N 1.013 121.177 120.200 -0.060 0.000 2.130 130 E HA -0.262 4.198 4.350 0.183 0.000 0.196 130 E C 1.835 178.259 176.600 -0.293 0.000 0.998 130 E CA 1.518 57.770 56.400 -0.247 0.000 0.806 130 E CB -0.108 29.309 29.700 -0.472 0.000 0.738 130 E HN 0.354 nan 8.360 nan 0.000 0.459 131 K N -0.114 120.116 120.400 -0.284 0.000 2.097 131 K HA -0.173 4.257 4.320 0.183 0.000 0.206 131 K C 2.064 178.467 176.600 -0.328 0.000 1.049 131 K CA 1.096 57.165 56.287 -0.364 0.000 0.933 131 K CB 0.015 32.162 32.500 -0.589 0.000 0.717 131 K HN 0.092 nan 8.250 nan 0.000 0.442 132 L N 0.845 121.890 121.223 -0.297 0.000 2.095 132 L HA -0.115 4.335 4.340 0.183 0.000 0.204 132 L C 2.093 178.962 176.870 -0.001 0.000 1.080 132 L CA 0.853 55.531 54.840 -0.270 0.000 0.759 132 L CB -0.351 41.401 42.059 -0.513 0.000 0.914 132 L HN 0.191 nan 8.230 nan 0.000 0.439 133 I N -0.042 120.573 120.570 0.073 0.000 2.185 133 I HA -0.336 3.944 4.170 0.183 0.000 0.246 133 I C 2.401 178.625 176.117 0.178 0.000 1.088 133 I CA 1.625 63.052 61.300 0.211 0.000 1.347 133 I CB -1.049 37.021 38.000 0.116 0.000 1.041 133 I HN 0.347 nan 8.210 nan 0.000 0.415 134 R N 0.403 120.894 120.500 -0.016 0.000 2.307 134 R HA -0.070 4.380 4.340 0.183 0.000 0.199 134 R C 1.642 177.899 176.300 -0.072 0.000 1.000 134 R CA 0.282 56.353 56.100 -0.048 0.000 1.023 134 R CB -0.124 30.093 30.300 -0.140 0.000 0.908 134 R HN 0.490 nan 8.270 nan 0.000 0.473 135 E N -0.263 119.856 120.200 -0.136 0.000 2.482 135 E HA -0.027 4.433 4.350 0.183 0.000 0.196 135 E C -0.453 175.912 176.600 -0.391 0.000 1.047 135 E CA 0.429 56.651 56.400 -0.296 0.000 0.869 135 E CB 0.204 29.639 29.700 -0.442 0.000 0.836 135 E HN 0.090 nan 8.360 nan 0.000 0.520 136 F N -0.369 119.573 119.950 -0.012 0.000 2.523 136 F HA 0.205 4.842 4.527 0.183 0.000 0.329 136 F C 1.237 177.050 175.800 0.022 0.000 1.061 136 F CA -0.851 57.163 58.000 0.025 0.000 0.967 136 F CB 1.253 40.293 39.000 0.065 0.000 1.218 136 F HN -0.237 nan 8.300 nan 0.000 0.480 137 D N 0.341 120.883 120.400 0.237 0.000 2.324 137 D HA 0.228 4.978 4.640 0.183 0.000 0.212 137 D C 1.133 177.506 176.300 0.122 0.000 0.984 137 D CA 1.269 55.347 54.000 0.130 0.000 0.885 137 D CB 0.330 41.177 40.800 0.078 0.000 0.996 137 D HN 0.719 nan 8.370 nan 0.000 0.505 138 G N 1.426 110.314 108.800 0.147 0.000 2.782 138 G HA2 -0.202 3.868 3.960 0.183 0.000 0.228 138 G HA3 -0.202 3.868 3.960 0.183 0.000 0.228 138 G C -2.713 172.219 174.900 0.054 0.000 1.372 138 G CA -1.004 44.146 45.100 0.084 0.000 0.862 138 G HN -0.027 nan 8.290 nan 0.000 0.547 139 P HA 0.421 nan 4.420 nan 0.000 0.268 139 P C 0.791 178.111 177.300 0.034 0.000 1.204 139 P CA 0.835 63.958 63.100 0.038 0.000 0.768 139 P CB 0.991 32.702 31.700 0.019 0.000 0.842 140 A N 2.243 125.099 122.820 0.060 0.000 2.014 140 A HA -0.057 4.373 4.320 0.183 0.000 0.218 140 A C 1.295 178.764 177.584 -0.191 0.000 1.163 140 A CA 1.395 53.404 52.037 -0.047 0.000 0.652 140 A CB -1.044 17.941 19.000 -0.027 0.000 0.808 140 A HN 0.519 nan 8.150 nan 0.000 0.449 141 F N -1.271 118.659 119.950 -0.033 0.000 2.537 141 F HA 0.409 5.045 4.527 0.183 0.000 0.277 141 F C 1.776 177.555 175.800 -0.035 0.000 1.013 141 F CA 0.592 58.575 58.000 -0.030 0.000 1.332 141 F CB -0.484 38.495 39.000 -0.036 0.000 1.108 141 F HN 0.416 nan 8.300 nan 0.000 0.679 142 G N 1.483 110.379 108.800 0.159 0.000 2.740 142 G HA2 -0.307 3.763 3.960 0.183 0.000 0.250 142 G HA3 -0.307 3.763 3.960 0.183 0.000 0.250 142 G C 0.818 175.705 174.900 -0.022 0.000 1.358 142 G CA 0.049 45.164 45.100 0.025 0.000 0.897 142 G HN 0.274 nan 8.290 nan 0.000 0.567 143 I N 0.515 120.934 120.570 -0.251 0.000 2.151 143 I HA -0.152 4.127 4.170 0.183 0.000 0.243 143 I C 3.348 179.347 176.117 -0.197 0.000 1.080 143 I CA 2.924 63.892 61.300 -0.553 0.000 1.339 143 I CB -1.000 36.525 38.000 -0.793 0.000 1.039 143 I HN 0.936 nan 8.210 nan 0.000 0.409 144 E N 1.202 121.334 120.200 -0.113 0.000 2.049 144 E HA -0.223 4.237 4.350 0.183 0.000 0.198 144 E C 2.318 178.953 176.600 0.058 0.000 1.007 144 E CA 1.773 58.157 56.400 -0.027 0.000 0.809 144 E CB -1.740 27.941 29.700 -0.031 0.000 0.749 144 E HN 0.647 nan 8.360 nan 0.000 0.450 145 G N -0.073 108.792 108.800 0.109 0.000 2.421 145 G HA2 -0.113 3.957 3.960 0.183 0.000 0.216 145 G HA3 -0.113 3.957 3.960 0.183 0.000 0.216 145 G C 1.980 177.066 174.900 0.311 0.000 1.171 145 G CA 1.465 46.717 45.100 0.253 0.000 0.775 145 G HN 0.484 nan 8.290 nan 0.000 0.543 146 V N 0.515 120.595 119.914 0.277 0.000 2.427 146 V HA -0.106 4.124 4.120 0.183 0.000 0.248 146 V C 2.890 179.156 176.094 0.286 0.000 1.051 146 V CA 1.682 64.151 62.300 0.282 0.000 1.048 146 V CB -0.430 31.639 31.823 0.410 0.000 0.666 146 V HN 0.291 nan 8.190 nan 0.000 0.456 147 R N 0.058 120.727 120.500 0.280 0.000 2.096 147 R HA -0.188 4.262 4.340 0.183 0.000 0.235 147 R C 2.400 178.794 176.300 0.157 0.000 1.127 147 R CA 1.646 57.881 56.100 0.225 0.000 0.968 147 R CB -0.274 30.130 30.300 0.174 0.000 0.861 147 R HN 0.494 nan 8.270 nan 0.000 0.440 148 K N 1.099 121.585 120.400 0.143 0.000 2.001 148 K HA -0.143 4.287 4.320 0.183 0.000 0.208 148 K C 2.186 178.865 176.600 0.130 0.000 1.048 148 K CA 1.463 57.822 56.287 0.120 0.000 0.932 148 K CB -0.131 32.435 32.500 0.111 0.000 0.715 148 K HN 0.042 nan 8.250 nan 0.000 0.437 149 M N 0.635 120.332 119.600 0.161 0.000 2.144 149 M HA -0.195 4.395 4.480 0.183 0.000 0.260 149 M C 1.322 177.698 176.300 0.126 0.000 1.067 149 M CA 1.722 57.108 55.300 0.143 0.000 1.095 149 M CB 0.003 32.676 32.600 0.123 0.000 1.365 149 M HN 0.259 nan 8.290 nan 0.000 0.406 150 L N -0.310 120.997 121.223 0.140 0.000 2.585 150 L HA 0.135 4.585 4.340 0.183 0.000 0.226 150 L C 0.100 177.030 176.870 0.100 0.000 1.113 150 L CA 0.009 54.923 54.840 0.124 0.000 0.876 150 L CB -0.105 42.041 42.059 0.144 0.000 1.072 150 L HN 0.333 nan 8.230 nan 0.000 0.468 151 E N 0.998 121.258 120.200 0.100 0.000 2.269 151 E HA -0.224 4.236 4.350 0.183 0.000 0.223 151 E C -0.338 176.310 176.600 0.079 0.000 1.244 151 E CA 0.310 56.759 56.400 0.081 0.000 0.713 151 E CB -1.336 28.402 29.700 0.064 0.000 1.178 151 E HN 0.448 nan 8.360 nan 0.000 0.370 152 I N -0.357 120.272 120.570 0.098 0.000 2.405 152 I HA 0.180 4.460 4.170 0.183 0.000 0.280 152 I C 1.360 177.539 176.117 0.104 0.000 1.027 152 I CA -0.057 61.300 61.300 0.095 0.000 1.161 152 I CB 1.069 39.132 38.000 0.104 0.000 1.300 152 I HN 0.191 nan 8.210 nan 0.000 0.463 153 K N 3.640 124.087 120.400 0.078 0.000 2.031 153 K HA -0.073 4.357 4.320 0.183 0.000 0.205 153 K C 1.098 177.741 176.600 0.071 0.000 1.049 153 K CA 1.743 58.071 56.287 0.069 0.000 0.939 153 K CB -0.173 32.356 32.500 0.049 0.000 0.717 153 K HN 0.632 nan 8.250 nan 0.000 0.438 154 D N -1.359 119.081 120.400 0.066 0.000 2.602 154 D HA 0.068 4.817 4.640 0.183 0.000 0.284 154 D C 0.628 176.968 176.300 0.066 0.000 1.065 154 D CA 0.011 54.045 54.000 0.057 0.000 0.923 154 D CB 0.063 40.884 40.800 0.035 0.000 1.373 154 D HN 0.549 nan 8.370 nan 0.000 0.492 155 R N 2.475 123.010 120.500 0.058 0.000 2.738 155 R HA 0.335 4.785 4.340 0.183 0.000 0.268 155 R C -2.464 173.882 176.300 0.077 0.000 1.062 155 R CA -1.040 55.088 56.100 0.047 0.000 1.158 155 R CB -0.770 29.544 30.300 0.023 0.000 1.046 155 R HN -0.115 nan 8.270 nan 0.000 0.493 156 P HA 0.013 nan 4.420 nan 0.000 0.269 156 P C -0.177 177.147 177.300 0.041 0.000 1.209 156 P CA -0.150 62.986 63.100 0.059 0.000 0.776 156 P CB 0.411 32.127 31.700 0.027 0.000 0.876 157 I N 2.334 122.893 120.570 -0.019 0.000 2.779 157 I HA 0.135 4.415 4.170 0.183 0.000 0.285 157 I C 0.369 176.556 176.117 0.115 0.000 1.134 157 I CA -0.224 61.087 61.300 0.017 0.000 1.398 157 I CB -0.870 37.075 38.000 -0.092 0.000 1.404 157 I HN 0.452 nan 8.210 nan 0.000 0.587 158 Y N 3.060 123.329 120.300 -0.052 0.000 2.457 158 Y HA 0.748 5.408 4.550 0.182 0.000 0.343 158 Y C -0.427 175.096 175.900 -0.629 0.000 0.994 158 Y CA -0.862 57.120 58.100 -0.197 0.000 1.031 158 Y CB 1.869 40.224 38.460 -0.175 0.000 1.246 158 Y HN 0.729 nan 8.280 nan 0.000 0.449 159 G N 2.628 110.506 108.800 -1.535 0.000 2.660 159 G HA2 0.600 4.670 3.960 0.183 0.000 0.290 159 G HA3 0.600 4.670 3.960 0.183 0.000 0.290 159 G C -2.482 171.656 174.900 -1.270 0.000 1.432 159 G CA -0.883 42.643 45.100 -2.622 0.000 0.807 159 G HN 0.691 nan 8.290 nan 0.000 0.485 160 V N 0.020 119.414 119.914 -0.867 0.000 2.638 160 V HA 0.532 4.762 4.120 0.183 0.000 0.306 160 V C -0.338 175.692 176.094 -0.106 0.000 1.052 160 V CA -0.748 61.349 62.300 -0.338 0.000 0.885 160 V CB 1.798 33.446 31.823 -0.292 0.000 0.999 160 V HN 0.634 nan 8.190 nan 0.000 0.424 161 V N 6.691 126.609 119.914 0.008 0.000 2.407 161 V HA 0.355 4.585 4.120 0.183 0.000 0.278 161 V C -2.231 173.896 176.094 0.054 0.000 1.037 161 V CA -1.931 60.417 62.300 0.079 0.000 0.900 161 V CB 1.777 33.672 31.823 0.120 0.000 0.983 161 V HN 0.737 nan 8.190 nan 0.000 0.459 162 P HA 0.187 nan 4.420 nan 0.000 0.268 162 P C -0.774 176.527 177.300 0.002 0.000 1.204 162 P CA -0.035 63.042 63.100 -0.039 0.000 0.768 162 P CB 0.390 31.963 31.700 -0.211 0.000 0.842 163 K N 3.658 124.046 120.400 -0.020 0.000 2.397 163 K HA 0.431 4.861 4.320 0.183 0.000 0.253 163 K C -2.381 174.225 176.600 0.010 0.000 0.932 163 K CA -2.077 54.230 56.287 0.034 0.000 0.795 163 K CB 1.088 33.615 32.500 0.046 0.000 1.159 163 K HN 0.331 nan 8.250 nan 0.000 0.424 164 P HA 0.138 nan 4.420 nan 0.000 0.269 164 P C 0.342 177.757 177.300 0.192 0.000 1.209 164 P CA -0.183 62.982 63.100 0.107 0.000 0.776 164 P CB 1.003 32.764 31.700 0.102 0.000 0.876 165 K N 0.310 120.793 120.400 0.138 0.000 2.077 165 K HA -0.118 4.312 4.320 0.183 0.000 0.213 165 K C 1.143 177.847 176.600 0.173 0.000 1.051 165 K CA 1.934 58.305 56.287 0.140 0.000 0.929 165 K CB -0.435 32.106 32.500 0.069 0.000 0.715 165 K HN 0.560 nan 8.250 nan 0.000 0.451 166 V N -6.644 113.325 119.914 0.091 0.000 3.182 166 V HA 0.747 4.977 4.120 0.183 0.000 0.308 166 V C 0.387 176.410 176.094 -0.119 0.000 1.240 166 V CA -0.422 61.843 62.300 -0.058 0.000 1.063 166 V CB 1.485 33.300 31.823 -0.013 0.000 1.076 166 V HN 0.374 nan 8.190 nan 0.000 0.446 167 G N 0.016 108.575 108.800 -0.402 0.000 2.163 167 G HA2 -0.143 3.927 3.960 0.183 0.000 0.213 167 G HA3 -0.143 3.927 3.960 0.183 0.000 0.213 167 G C -0.383 174.365 174.900 -0.253 0.000 0.991 167 G CA 0.458 45.255 45.100 -0.506 0.000 0.653 167 G HN 2.325 nan 8.290 nan 0.000 0.518 168 Y N 1.042 121.263 120.300 -0.133 0.000 2.528 168 Y HA 0.837 5.496 4.550 0.182 0.000 0.335 168 Y C 0.349 176.261 175.900 0.020 0.000 1.093 168 Y CA -1.132 56.943 58.100 -0.042 0.000 1.134 168 Y CB 1.200 39.663 38.460 0.005 0.000 1.253 168 Y HN 0.535 nan 8.280 nan 0.000 0.478 169 S N 0.592 116.412 115.700 0.200 0.000 2.687 169 S HA 0.464 5.043 4.470 0.183 0.000 0.283 169 S C -2.271 172.453 174.600 0.206 0.000 1.170 169 S CA -1.468 56.805 58.200 0.122 0.000 1.008 169 S CB 1.717 64.976 63.200 0.099 0.000 1.026 169 S HN 0.577 nan 8.310 nan 0.000 0.541 170 P HA -0.025 nan 4.420 nan 0.000 0.218 170 P C 0.837 178.242 177.300 0.175 0.000 1.149 170 P CA 1.105 64.299 63.100 0.158 0.000 0.817 170 P CB 0.014 31.741 31.700 0.046 0.000 0.785 171 E N 0.043 120.308 120.200 0.107 0.000 2.072 171 E HA -0.166 4.293 4.350 0.183 0.000 0.191 171 E C 1.926 178.567 176.600 0.069 0.000 0.985 171 E CA 1.117 57.554 56.400 0.062 0.000 0.801 171 E CB -0.760 28.965 29.700 0.041 0.000 0.750 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 E N -0.224 120.044 120.200 0.114 0.000 2.153 172 E HA -0.181 4.279 4.350 0.183 0.000 0.194 172 E C 1.636 178.303 176.600 0.111 0.000 0.988 172 E CA 0.840 57.301 56.400 0.102 0.000 0.811 172 E CB -0.163 29.616 29.700 0.133 0.000 0.746 172 E HN 0.219 nan 8.360 nan 0.000 0.466 173 F N 1.809 121.773 119.950 0.024 0.000 2.293 173 F HA -0.050 4.587 4.527 0.184 0.000 0.297 173 F C 2.129 177.884 175.800 -0.074 0.000 1.089 173 F CA 1.290 59.271 58.000 -0.032 0.000 1.377 173 F CB -0.015 39.045 39.000 0.100 0.000 1.051 173 F HN -0.093 nan 8.300 nan 0.000 0.511 174 E N 0.635 120.732 120.200 -0.172 0.000 2.070 174 E HA -0.362 4.097 4.350 0.183 0.000 0.197 174 E C 2.223 178.670 176.600 -0.254 0.000 1.004 174 E CA 1.942 58.177 56.400 -0.275 0.000 0.805 174 E CB -0.207 29.409 29.700 -0.139 0.000 0.744 174 E HN 0.365 nan 8.360 nan 0.000 0.451 175 K N 0.405 120.711 120.400 -0.157 0.000 2.025 175 K HA -0.168 4.262 4.320 0.183 0.000 0.207 175 K C 2.136 178.672 176.600 -0.106 0.000 1.049 175 K CA 1.309 57.542 56.287 -0.091 0.000 0.933 175 K CB -0.619 31.846 32.500 -0.060 0.000 0.714 175 K HN 0.212 nan 8.250 nan 0.000 0.438 176 L N 0.812 121.930 121.223 -0.176 0.000 2.012 176 L HA -0.097 4.353 4.340 0.183 0.000 0.210 176 L C 2.292 178.995 176.870 -0.279 0.000 1.073 176 L CA 2.331 57.052 54.840 -0.197 0.000 0.748 176 L CB -1.087 40.859 42.059 -0.188 0.000 0.891 176 L HN 0.333 nan 8.230 nan 0.000 0.431 177 A N -1.614 120.909 122.820 -0.495 0.000 1.902 177 A HA -0.302 4.127 4.320 0.183 0.000 0.217 177 A C 2.304 179.713 177.584 -0.291 0.000 1.181 177 A CA 1.884 53.607 52.037 -0.523 0.000 0.623 177 A CB -1.247 17.208 19.000 -0.910 0.000 0.818 177 A HN 0.632 nan 8.150 nan 0.000 0.443 178 Y N 1.291 121.397 120.300 -0.323 0.000 2.128 178 Y HA -0.243 4.417 4.550 0.183 0.000 0.284 178 Y C 1.897 177.692 175.900 -0.174 0.000 1.154 178 Y CA 2.151 60.119 58.100 -0.220 0.000 1.149 178 Y CB -0.244 38.105 38.460 -0.185 0.000 0.976 178 Y HN 0.370 nan 8.280 nan 0.000 0.505 179 D N -0.013 120.264 120.400 -0.206 0.000 2.117 179 D HA -0.163 4.587 4.640 0.183 0.000 0.198 179 D C 2.394 178.544 176.300 -0.249 0.000 0.982 179 D CA 1.481 55.335 54.000 -0.244 0.000 0.828 179 D CB -0.457 40.275 40.800 -0.112 0.000 0.967 179 D HN 0.395 nan 8.370 nan 0.000 0.464 180 L N 0.330 121.420 121.223 -0.222 0.000 2.017 180 L HA -0.131 4.319 4.340 0.183 0.000 0.208 180 L C 2.595 179.323 176.870 -0.236 0.000 1.073 180 L CA 0.787 55.503 54.840 -0.206 0.000 0.745 180 L CB -0.391 41.539 42.059 -0.215 0.000 0.894 180 L HN 0.029 nan 8.230 nan 0.000 0.432 181 L N -1.198 119.863 121.223 -0.271 0.000 2.093 181 L HA -0.168 4.282 4.340 0.183 0.000 0.208 181 L C 2.668 179.389 176.870 -0.248 0.000 1.085 181 L CA 0.939 55.628 54.840 -0.252 0.000 0.755 181 L CB -0.550 41.374 42.059 -0.225 0.000 0.904 181 L HN 0.176 nan 8.230 nan 0.000 0.435 182 S N -0.225 115.263 115.700 -0.354 0.000 2.419 182 S HA -0.091 4.489 4.470 0.183 0.000 0.233 182 S C 1.345 175.813 174.600 -0.220 0.000 1.016 182 S CA 0.947 58.932 58.200 -0.358 0.000 0.974 182 S CB -0.204 62.632 63.200 -0.606 0.000 0.786 182 S HN 0.436 nan 8.310 nan 0.000 0.492 183 N N -0.020 118.566 118.700 -0.189 0.000 2.321 183 N HA 0.238 5.088 4.740 0.183 0.000 0.242 183 N C 0.923 176.399 175.510 -0.057 0.000 1.141 183 N CA 0.625 53.606 53.050 -0.115 0.000 0.864 183 N CB 1.205 39.624 38.487 -0.112 0.000 1.100 183 N HN 0.496 nan 8.380 nan 0.000 0.510 184 G N 0.312 109.078 108.800 -0.057 0.000 2.481 184 G HA2 -0.210 3.860 3.960 0.183 0.000 0.200 184 G HA3 -0.210 3.860 3.960 0.183 0.000 0.200 184 G C 0.255 175.170 174.900 0.026 0.000 1.012 184 G CA -0.108 45.002 45.100 0.015 0.000 0.676 184 G HN 0.477 nan 8.290 nan 0.000 0.488 185 A N 0.992 123.745 122.820 -0.112 0.000 2.520 185 A HA 0.474 4.904 4.320 0.183 0.000 0.245 185 A C 1.176 178.534 177.584 -0.376 0.000 1.072 185 A CA 1.073 52.821 52.037 -0.483 0.000 0.761 185 A CB 0.184 18.812 19.000 -0.621 0.000 1.004 185 A HN 0.253 nan 8.150 nan 0.000 0.499 186 D N 0.124 120.275 120.400 -0.415 0.000 2.234 186 D HA 0.070 4.820 4.640 0.183 0.000 0.205 186 D C 0.066 176.250 176.300 -0.194 0.000 0.962 186 D CA 1.911 55.790 54.000 -0.202 0.000 0.855 186 D CB -0.009 40.757 40.800 -0.056 0.000 0.951 186 D HN 0.744 nan 8.370 nan 0.000 0.500 187 Y N -2.071 117.969 120.300 -0.433 0.000 2.609 187 Y HA 0.520 5.180 4.550 0.183 0.000 0.336 187 Y C -0.757 174.866 175.900 -0.462 0.000 1.129 187 Y CA -1.464 56.338 58.100 -0.496 0.000 1.040 187 Y CB 0.663 38.586 38.460 -0.895 0.000 1.310 187 Y HN -0.398 nan 8.280 nan 0.000 0.460 191 D N 0.682 121.111 120.400 0.049 0.000 2.400 191 D HA 0.019 4.769 4.640 0.183 0.000 0.238 191 D C 1.586 177.805 176.300 -0.136 0.000 1.157 191 D CA 0.001 53.991 54.000 -0.017 0.000 0.889 191 D CB 0.986 41.797 40.800 0.019 0.000 1.199 191 D HN 0.306 nan 8.370 nan 0.000 0.436 192 E N 2.108 122.112 120.200 -0.327 0.000 2.265 192 E HA -0.250 4.210 4.350 0.183 0.000 0.196 192 E C 0.644 177.108 176.600 -0.225 0.000 0.996 192 E CA 0.925 57.043 56.400 -0.469 0.000 0.832 192 E CB -0.450 28.671 29.700 -0.966 0.000 0.756 192 E HN 0.597 nan 8.360 nan 0.000 0.491 193 N N 0.978 119.593 118.700 -0.141 0.000 2.280 193 N HA 0.003 4.852 4.740 0.183 0.000 0.192 193 N C 0.223 175.693 175.510 -0.067 0.000 1.109 193 N CA -0.275 52.726 53.050 -0.082 0.000 0.855 193 N CB -0.196 38.263 38.487 -0.047 0.000 0.974 193 N HN 0.115 nan 8.380 nan 0.000 0.482 194 L N 2.069 123.249 121.223 -0.073 0.000 2.261 194 L HA 0.363 4.813 4.340 0.183 0.000 0.289 194 L C 0.783 177.612 176.870 -0.069 0.000 1.059 194 L CA 0.057 54.847 54.840 -0.084 0.000 0.816 194 L CB 0.708 42.714 42.059 -0.087 0.000 1.191 194 L HN 0.276 nan 8.230 nan 0.000 0.431 195 T N -0.089 114.410 114.554 -0.092 0.000 2.435 195 T HA 0.282 4.742 4.350 0.183 0.000 0.177 195 T C 0.457 175.135 174.700 -0.035 0.000 0.716 195 T CA 0.254 62.322 62.100 -0.053 0.000 1.523 195 T CB 0.147 68.970 68.868 -0.075 0.000 2.878 195 T HN 0.342 nan 8.240 nan 0.000 0.405 196 S N 2.983 118.632 115.700 -0.085 0.000 2.399 196 S HA 0.443 5.023 4.470 0.183 0.000 0.198 196 S C -2.718 171.776 174.600 -0.176 0.000 1.294 196 S CA -1.218 56.934 58.200 -0.079 0.000 1.237 196 S CB -0.039 63.172 63.200 0.018 0.000 1.286 196 S HN 0.511 nan 8.310 nan 0.000 0.404 197 P HA 0.199 nan 4.420 nan 0.000 0.277 197 P C 1.578 178.576 177.300 -0.503 0.000 1.271 197 P CA -0.681 62.132 63.100 -0.478 0.000 0.795 197 P CB 0.261 31.404 31.700 -0.930 0.000 1.101 198 W N 1.330 122.469 121.300 -0.269 0.000 2.342 198 W HA -0.230 4.540 4.660 0.183 0.000 0.297 198 W C 1.504 177.959 176.519 -0.107 0.000 1.213 198 W CA 1.276 58.548 57.345 -0.121 0.000 1.251 198 W CB -2.131 27.325 29.460 -0.007 0.000 1.136 198 W HN 0.386 nan 8.180 nan 0.000 0.526 199 Y N 0.304 120.045 120.300 -0.931 0.000 2.529 199 Y HA 0.335 4.995 4.550 0.182 0.000 0.290 199 Y C 0.537 176.180 175.900 -0.429 0.000 1.177 199 Y CA 0.508 58.104 58.100 -0.839 0.000 1.305 199 Y CB -0.959 36.655 38.460 -1.410 0.000 1.047 199 Y HN -0.087 nan 8.280 nan 0.000 0.522 200 N N 1.224 119.576 118.700 -0.580 0.000 3.153 200 N HA 0.069 4.919 4.740 0.183 0.000 0.208 200 N C -1.534 173.803 175.510 -0.288 0.000 1.462 200 N CA -0.224 52.607 53.050 -0.365 0.000 0.754 200 N CB 0.615 38.850 38.487 -0.419 0.000 1.558 200 N HN 0.083 nan 8.380 nan 0.000 0.605 201 R N 1.562 121.974 120.500 -0.145 0.000 2.491 201 R HA 0.124 4.574 4.340 0.183 0.000 0.283 201 R C 1.343 177.661 176.300 0.030 0.000 1.072 201 R CA -0.382 55.693 56.100 -0.043 0.000 1.048 201 R CB 0.191 30.496 30.300 0.008 0.000 0.983 201 R HN 0.451 nan 8.270 nan 0.000 0.450 202 F N 3.580 123.506 119.950 -0.040 0.000 2.087 202 F HA -0.311 4.325 4.527 0.183 0.000 0.299 202 F C 2.238 178.093 175.800 0.091 0.000 1.100 202 F CA 2.304 60.329 58.000 0.041 0.000 1.226 202 F CB 0.201 39.218 39.000 0.028 0.000 0.983 202 F HN 0.622 nan 8.300 nan 0.000 0.479 203 E N 0.266 120.601 120.200 0.225 0.000 2.152 203 E HA -0.207 4.253 4.350 0.183 0.000 0.192 203 E C 1.835 178.437 176.600 0.003 0.000 0.983 203 E CA 1.514 57.994 56.400 0.133 0.000 0.818 203 E CB -0.868 28.933 29.700 0.168 0.000 0.758 203 E HN 0.618 nan 8.360 nan 0.000 0.467 204 E N 1.230 121.426 120.200 -0.006 0.000 2.031 204 E HA -0.180 4.280 4.350 0.183 0.000 0.193 204 E C 2.407 178.954 176.600 -0.089 0.000 0.994 204 E CA 1.725 58.105 56.400 -0.033 0.000 0.800 204 E CB -0.234 29.457 29.700 -0.015 0.000 0.752 204 E HN 0.378 nan 8.360 nan 0.000 0.447 205 R N 0.928 121.350 120.500 -0.129 0.000 2.148 205 R HA 0.009 4.459 4.340 0.183 0.000 0.227 205 R C 2.179 178.215 176.300 -0.440 0.000 1.103 205 R CA 1.188 57.166 56.100 -0.203 0.000 0.983 205 R CB -0.287 29.887 30.300 -0.210 0.000 0.874 205 R HN 0.078 nan 8.270 nan 0.000 0.451 206 A N 2.008 124.599 122.820 -0.381 0.000 1.877 206 A HA -0.151 4.279 4.320 0.183 0.000 0.216 206 A C 2.009 179.468 177.584 -0.208 0.000 1.186 206 A CA 1.446 53.285 52.037 -0.330 0.000 0.620 206 A CB -0.378 18.561 19.000 -0.102 0.000 0.822 206 A HN 0.416 nan 8.150 nan 0.000 0.443 207 E N -0.147 119.979 120.200 -0.122 0.000 2.070 207 E HA -0.213 4.246 4.350 0.183 0.000 0.197 207 E C 2.005 178.536 176.600 -0.115 0.000 1.004 207 E CA 1.424 57.776 56.400 -0.079 0.000 0.805 207 E CB -0.441 29.231 29.700 -0.048 0.000 0.744 207 E HN 0.721 nan 8.360 nan 0.000 0.451 208 I N 0.666 121.146 120.570 -0.150 0.000 2.226 208 I HA -0.280 4.000 4.170 0.183 0.000 0.245 208 I C 2.491 178.478 176.117 -0.217 0.000 1.100 208 I CA 0.926 62.131 61.300 -0.159 0.000 1.374 208 I CB -0.138 37.786 38.000 -0.127 0.000 1.057 208 I HN 0.108 nan 8.210 nan 0.000 0.413 209 M N -0.054 119.339 119.600 -0.344 0.000 2.200 209 M HA -0.080 4.510 4.480 0.183 0.000 0.265 209 M C 2.581 178.773 176.300 -0.179 0.000 1.066 209 M CA 1.587 56.656 55.300 -0.386 0.000 1.127 209 M CB -1.367 30.734 32.600 -0.832 0.000 1.379 209 M HN 0.273 nan 8.290 nan 0.000 0.420 210 A N 0.731 123.481 122.820 -0.117 0.000 1.908 210 A HA -0.230 4.200 4.320 0.183 0.000 0.218 210 A C 2.325 179.887 177.584 -0.037 0.000 1.181 210 A CA 2.254 54.275 52.037 -0.027 0.000 0.627 210 A CB -0.677 18.320 19.000 -0.005 0.000 0.818 210 A HN 0.564 nan 8.150 nan 0.000 0.445 211 K N -0.708 119.653 120.400 -0.065 0.000 2.076 211 K HA -0.051 4.379 4.320 0.183 0.000 0.204 211 K C 1.713 178.279 176.600 -0.057 0.000 1.051 211 K CA 1.236 57.489 56.287 -0.057 0.000 0.949 211 K CB -0.243 32.216 32.500 -0.069 0.000 0.726 211 K HN 0.289 nan 8.250 nan 0.000 0.443 212 I N 2.085 122.605 120.570 -0.083 0.000 2.286 212 I HA -0.243 4.037 4.170 0.183 0.000 0.248 212 I C 2.353 178.462 176.117 -0.012 0.000 1.115 212 I CA 1.229 62.499 61.300 -0.049 0.000 1.392 212 I CB -0.778 37.156 38.000 -0.110 0.000 1.065 212 I HN 0.257 nan 8.210 nan 0.000 0.418 213 I N 0.455 121.007 120.570 -0.030 0.000 2.252 213 I HA -0.271 4.009 4.170 0.183 0.000 0.245 213 I C 2.106 178.230 176.117 0.012 0.000 1.102 213 I CA 1.166 62.464 61.300 -0.003 0.000 1.385 213 I CB -0.347 37.667 38.000 0.023 0.000 1.064 213 I HN 0.167 nan 8.210 nan 0.000 0.414 214 D N 0.872 121.278 120.400 0.010 0.000 2.117 214 D HA -0.196 4.554 4.640 0.183 0.000 0.197 214 D C 2.072 178.384 176.300 0.019 0.000 0.987 214 D CA 1.150 55.159 54.000 0.014 0.000 0.829 214 D CB -0.132 40.672 40.800 0.007 0.000 0.961 214 D HN 0.254 nan 8.370 nan 0.000 0.460 215 K N 0.654 121.068 120.400 0.024 0.000 2.002 215 K HA -0.098 4.332 4.320 0.183 0.000 0.209 215 K C 2.071 178.718 176.600 0.079 0.000 1.048 215 K CA 0.852 57.169 56.287 0.051 0.000 0.930 215 K CB -0.032 32.502 32.500 0.057 0.000 0.714 215 K HN -0.087 nan 8.250 nan 0.000 0.438 216 V N 1.846 121.806 119.914 0.077 0.000 2.343 216 V HA -0.226 4.004 4.120 0.183 0.000 0.247 216 V C 2.044 178.136 176.094 -0.004 0.000 1.051 216 V CA 1.871 64.180 62.300 0.015 0.000 1.036 216 V CB -0.461 31.326 31.823 -0.061 0.000 0.654 216 V HN 0.391 nan 8.190 nan 0.000 0.451 217 E N 0.210 120.413 120.200 0.006 0.000 2.051 217 E HA -0.249 4.211 4.350 0.183 0.000 0.192 217 E C 2.186 178.794 176.600 0.013 0.000 0.991 217 E CA 1.357 57.762 56.400 0.009 0.000 0.799 217 E CB -0.311 29.401 29.700 0.019 0.000 0.748 217 E HN 0.533 nan 8.360 nan 0.000 0.449 218 N N 1.347 120.058 118.700 0.018 0.000 2.036 218 N HA -0.220 4.630 4.740 0.183 0.000 0.195 218 N C 1.527 177.048 175.510 0.017 0.000 1.037 218 N CA 1.652 54.712 53.050 0.018 0.000 0.855 218 N CB -0.040 38.458 38.487 0.019 0.000 1.033 218 N HN 0.214 nan 8.380 nan 0.000 0.423 219 E N -1.452 118.762 120.200 0.023 0.000 2.106 219 E HA -0.093 4.367 4.350 0.183 0.000 0.192 219 E C 1.604 178.204 176.600 0.001 0.000 0.984 219 E CA 1.623 58.035 56.400 0.019 0.000 0.806 219 E CB -0.059 29.666 29.700 0.042 0.000 0.750 219 E HN 0.660 nan 8.360 nan 0.000 0.458 220 T N -4.054 110.495 114.554 -0.009 0.000 3.015 220 T HA 0.264 4.724 4.350 0.183 0.000 0.250 220 T C 1.635 176.331 174.700 -0.006 0.000 1.057 220 T CA 0.465 62.554 62.100 -0.018 0.000 1.066 220 T CB 0.766 69.610 68.868 -0.039 0.000 0.959 220 T HN 0.253 nan 8.240 nan 0.000 0.488 221 G N 1.212 110.012 108.800 0.001 0.000 2.184 221 G HA2 -0.238 3.831 3.960 0.183 0.000 0.264 221 G HA3 -0.238 3.831 3.960 0.183 0.000 0.264 221 G C -0.189 174.718 174.900 0.011 0.000 0.975 221 G CA 0.332 45.437 45.100 0.008 0.000 0.642 221 G HN 0.664 nan 8.290 nan 0.000 0.536 222 E N 0.543 120.745 120.200 0.004 0.000 2.204 222 E HA 0.411 4.871 4.350 0.183 0.000 0.276 222 E C 0.046 176.653 176.600 0.011 0.000 0.974 222 E CA -0.927 55.477 56.400 0.007 0.000 0.815 222 E CB 0.913 30.611 29.700 -0.004 0.000 1.119 222 E HN 0.018 nan 8.360 nan 0.000 0.393 223 K N 2.632 123.049 120.400 0.027 0.000 2.326 223 K HA 0.275 4.705 4.320 0.183 0.000 0.275 223 K C -0.119 176.500 176.600 0.032 0.000 1.018 223 K CA -0.136 56.175 56.287 0.040 0.000 0.962 223 K CB 0.595 33.133 32.500 0.062 0.000 0.953 223 K HN 0.281 nan 8.250 nan 0.000 0.475 224 K N 0.632 121.056 120.400 0.039 0.000 2.443 224 K HA 0.536 4.966 4.320 0.183 0.000 0.251 224 K C -0.107 176.542 176.600 0.082 0.000 0.972 224 K CA -0.682 55.622 56.287 0.029 0.000 0.833 224 K CB 2.230 34.724 32.500 -0.010 0.000 1.317 224 K HN 0.678 nan 8.250 nan 0.000 0.441 225 T N -0.719 113.889 114.554 0.090 0.000 2.731 225 T HA 0.642 5.102 4.350 0.183 0.000 0.300 225 T C -2.121 172.687 174.700 0.180 0.000 1.283 225 T CA -0.570 61.635 62.100 0.174 0.000 1.005 225 T CB 0.871 69.897 68.868 0.263 0.000 1.420 225 T HN 0.543 nan 8.240 nan 0.000 0.503 226 W N 2.666 123.974 121.300 0.014 0.000 3.132 226 W HA 0.626 5.397 4.660 0.185 0.000 0.337 226 W C -2.307 174.300 176.519 0.148 0.000 1.082 226 W CA -1.753 55.584 57.345 -0.013 0.000 1.242 226 W CB 0.785 30.269 29.460 0.039 0.000 1.354 226 W HN 0.412 nan 8.180 nan 0.000 0.461 227 F N 5.893 125.590 119.950 -0.421 0.000 2.509 227 F HA 0.520 5.156 4.527 0.183 0.000 0.350 227 F C 0.880 176.204 175.800 -0.794 0.000 1.220 227 F CA -1.350 56.314 58.000 -0.560 0.000 1.151 227 F CB -0.435 38.237 39.000 -0.546 0.000 1.379 227 F HN 0.459 nan 8.300 nan 0.000 0.610 228 A N 3.111 125.383 122.820 -0.913 0.000 2.269 228 A HA 0.292 4.722 4.320 0.183 0.000 0.302 228 A C 0.438 177.880 177.584 -0.237 0.000 1.266 228 A CA -0.639 50.736 52.037 -1.103 0.000 0.894 228 A CB -0.056 17.857 19.000 -1.811 0.000 1.147 228 A HN 0.521 nan 8.150 nan 0.000 0.537 229 N N 2.917 121.590 118.700 -0.045 0.000 2.406 229 N HA 0.045 4.894 4.740 0.183 0.000 0.269 229 N C 0.937 176.474 175.510 0.045 0.000 1.210 229 N CA -0.265 52.794 53.050 0.016 0.000 0.966 229 N CB 0.085 38.569 38.487 -0.006 0.000 1.293 229 N HN 0.665 nan 8.380 nan 0.000 0.491 230 I N -0.323 120.190 120.570 -0.095 0.000 3.564 230 I HA 0.117 4.397 4.170 0.183 0.000 0.294 230 I C 0.015 175.999 176.117 -0.221 0.000 1.289 230 I CA -0.108 61.007 61.300 -0.308 0.000 1.325 230 I CB -0.480 37.350 38.000 -0.283 0.000 1.039 230 I HN 0.074 nan 8.210 nan 0.000 0.474 231 T N 3.554 118.025 114.554 -0.138 0.000 2.800 231 T HA 0.369 4.829 4.350 0.183 0.000 0.283 231 T C 0.174 174.808 174.700 -0.109 0.000 0.999 231 T CA 0.790 62.822 62.100 -0.113 0.000 1.176 231 T CB 0.122 68.931 68.868 -0.099 0.000 0.973 231 T HN 0.716 nan 8.240 nan 0.000 0.519 232 A N 3.650 126.415 122.820 -0.093 0.000 2.428 232 A HA 0.505 4.935 4.320 0.183 0.000 0.304 232 A C -1.134 176.419 177.584 -0.053 0.000 1.085 232 A CA -1.010 50.981 52.037 -0.075 0.000 0.605 232 A CB 0.494 19.438 19.000 -0.094 0.000 1.393 232 A HN 0.610 nan 8.150 nan 0.000 0.541 233 D N -0.038 120.338 120.400 -0.039 0.000 2.390 233 D HA 0.165 4.915 4.640 0.183 0.000 0.236 233 D C 1.441 177.730 176.300 -0.018 0.000 1.189 233 D CA 0.041 54.027 54.000 -0.023 0.000 0.887 233 D CB 0.797 41.587 40.800 -0.017 0.000 1.198 233 D HN 0.522 nan 8.370 nan 0.000 0.444 234 L N 2.172 123.394 121.223 -0.001 0.000 1.990 234 L HA -0.250 4.200 4.340 0.183 0.000 0.213 234 L C 2.085 178.973 176.870 0.030 0.000 1.072 234 L CA 1.702 56.556 54.840 0.024 0.000 0.755 234 L CB -0.533 41.541 42.059 0.025 0.000 0.889 234 L HN 0.358 nan 8.230 nan 0.000 0.432 235 L N 0.088 121.320 121.223 0.016 0.000 2.042 235 L HA -0.205 4.245 4.340 0.183 0.000 0.210 235 L C 2.720 179.589 176.870 -0.002 0.000 1.076 235 L CA 1.856 56.707 54.840 0.018 0.000 0.749 235 L CB -1.668 40.397 42.059 0.010 0.000 0.893 235 L HN 0.488 nan 8.230 nan 0.000 0.432 236 E N -1.023 119.160 120.200 -0.029 0.000 2.106 236 E HA -0.220 4.239 4.350 0.183 0.000 0.192 236 E C 2.211 178.743 176.600 -0.114 0.000 0.984 236 E CA 1.028 57.386 56.400 -0.068 0.000 0.806 236 E CB -0.559 29.093 29.700 -0.080 0.000 0.750 236 E HN 0.488 nan 8.360 nan 0.000 0.458 237 M N 0.900 120.444 119.600 -0.093 0.000 2.108 237 M HA -0.170 4.420 4.480 0.183 0.000 0.261 237 M C 2.199 178.458 176.300 -0.070 0.000 1.066 237 M CA 1.620 56.853 55.300 -0.112 0.000 1.107 237 M CB -0.427 32.137 32.600 -0.061 0.000 1.356 237 M HN 0.114 nan 8.290 nan 0.000 0.406 238 E N 0.147 120.350 120.200 0.006 0.000 2.058 238 E HA -0.244 4.216 4.350 0.183 0.000 0.194 238 E C 2.037 178.659 176.600 0.036 0.000 0.997 238 E CA 1.344 57.782 56.400 0.064 0.000 0.801 238 E CB -0.180 29.589 29.700 0.115 0.000 0.746 238 E HN 0.603 nan 8.360 nan 0.000 0.450 239 Q N 0.246 120.040 119.800 -0.009 0.000 2.124 239 Q HA -0.138 4.311 4.340 0.183 0.000 0.202 239 Q C 2.176 178.132 176.000 -0.073 0.000 0.977 239 Q CA 1.165 56.955 55.803 -0.023 0.000 0.850 239 Q CB -0.061 28.662 28.738 -0.026 0.000 0.901 239 Q HN 0.136 nan 8.270 nan 0.000 0.429 240 R N 0.134 120.517 120.500 -0.195 0.000 2.090 240 R HA -0.045 4.405 4.340 0.183 0.000 0.228 240 R C 2.221 178.430 176.300 -0.151 0.000 1.110 240 R CA 0.869 56.734 56.100 -0.392 0.000 0.973 240 R CB -0.180 29.515 30.300 -1.010 0.000 0.869 240 R HN 0.210 nan 8.270 nan 0.000 0.440 241 L N 0.504 121.668 121.223 -0.098 0.000 2.083 241 L HA -0.196 4.254 4.340 0.183 0.000 0.209 241 L C 2.596 179.325 176.870 -0.235 0.000 1.083 241 L CA 1.418 56.237 54.840 -0.035 0.000 0.752 241 L CB -0.405 41.735 42.059 0.135 0.000 0.899 241 L HN 0.312 nan 8.230 nan 0.000 0.433 242 E N 0.185 120.254 120.200 -0.219 0.000 2.031 242 E HA -0.203 4.256 4.350 0.183 0.000 0.193 242 E C 2.270 178.739 176.600 -0.219 0.000 0.994 242 E CA 1.586 57.762 56.400 -0.373 0.000 0.800 242 E CB 0.054 29.695 29.700 -0.098 0.000 0.752 242 E HN 0.199 nan 8.360 nan 0.000 0.447 243 V N 1.558 121.450 119.914 -0.037 0.000 2.278 243 V HA -0.321 3.909 4.120 0.183 0.000 0.251 243 V C 2.530 178.669 176.094 0.075 0.000 1.062 243 V CA 1.911 64.254 62.300 0.072 0.000 1.038 243 V CB -0.513 31.454 31.823 0.240 0.000 0.646 243 V HN 0.361 nan 8.190 nan 0.000 0.447 244 L N -0.333 120.950 121.223 0.101 0.000 2.046 244 L HA -0.176 4.274 4.340 0.183 0.000 0.208 244 L C 2.708 179.571 176.870 -0.012 0.000 1.077 244 L CA 1.620 56.519 54.840 0.098 0.000 0.747 244 L CB -0.810 41.314 42.059 0.109 0.000 0.896 244 L HN 0.377 nan 8.230 nan 0.000 0.432 245 A N -0.154 122.560 122.820 -0.177 0.000 1.877 245 A HA -0.229 4.201 4.320 0.183 0.000 0.216 245 A C 1.942 179.466 177.584 -0.100 0.000 1.186 245 A CA 1.944 53.853 52.037 -0.213 0.000 0.620 245 A CB -0.549 18.080 19.000 -0.619 0.000 0.822 245 A HN 0.345 nan 8.150 nan 0.000 0.443 246 D N -0.232 120.108 120.400 -0.099 0.000 2.123 246 D HA -0.115 4.635 4.640 0.183 0.000 0.196 246 D C 1.474 177.775 176.300 0.002 0.000 0.992 246 D CA 0.898 54.878 54.000 -0.033 0.000 0.833 246 D CB -0.236 40.552 40.800 -0.020 0.000 0.954 246 D HN 0.233 nan 8.370 nan 0.000 0.455 247 L N -0.253 120.980 121.223 0.017 0.000 2.610 247 L HA 0.142 4.592 4.340 0.183 0.000 0.232 247 L C 1.659 178.554 176.870 0.042 0.000 1.149 247 L CA 0.847 55.708 54.840 0.035 0.000 0.872 247 L CB -1.048 41.045 42.059 0.057 0.000 0.992 247 L HN 0.196 nan 8.230 nan 0.000 0.447 248 G N -0.526 108.295 108.800 0.036 0.000 2.160 248 G HA2 -0.297 3.773 3.960 0.183 0.000 0.251 248 G HA3 -0.297 3.773 3.960 0.183 0.000 0.251 248 G C 0.511 175.451 174.900 0.066 0.000 1.008 248 G CA 0.431 45.560 45.100 0.047 0.000 0.724 248 G HN 0.338 nan 8.290 nan 0.000 0.514 249 L N -1.327 119.946 121.223 0.083 0.000 2.476 249 L HA 0.429 4.879 4.340 0.183 0.000 0.255 249 L C 1.770 178.687 176.870 0.078 0.000 1.218 249 L CA 0.168 55.081 54.840 0.122 0.000 0.819 249 L CB 0.502 42.682 42.059 0.202 0.000 1.119 249 L HN 0.146 nan 8.230 nan 0.000 0.485 250 K N -1.273 119.179 120.400 0.086 0.000 2.399 250 K HA 0.203 4.633 4.320 0.183 0.000 0.196 250 K C -0.371 176.091 176.600 -0.231 0.000 1.103 250 K CA 0.048 56.307 56.287 -0.047 0.000 0.986 250 K CB 0.519 33.017 32.500 -0.002 0.000 0.952 250 K HN 0.427 nan 8.250 nan 0.000 0.541 251 H N -0.485 118.550 119.070 -0.058 0.000 2.690 251 H HA 0.570 5.236 4.556 0.183 0.000 0.368 251 H C -1.389 173.855 175.328 -0.140 0.000 1.150 251 H CA -0.722 55.253 56.048 -0.121 0.000 1.174 251 H CB 2.073 31.814 29.762 -0.035 0.000 1.684 251 H HN 0.121 nan 8.280 nan 0.000 0.538 252 A N 3.311 126.106 122.820 -0.041 0.000 2.330 252 A HA 0.485 4.915 4.320 0.183 0.000 0.313 252 A C -0.697 176.835 177.584 -0.088 0.000 1.124 252 A CA -0.771 51.224 52.037 -0.071 0.000 0.774 252 A CB 0.829 19.800 19.000 -0.047 0.000 1.198 252 A HN 0.731 nan 8.150 nan 0.000 0.465 253 M N 3.621 123.161 119.600 -0.101 0.000 2.264 253 M HA 0.671 5.261 4.480 0.183 0.000 0.352 253 M C -1.790 174.460 176.300 -0.082 0.000 1.173 253 M CA -0.328 54.932 55.300 -0.066 0.000 1.075 253 M CB 1.097 33.686 32.600 -0.018 0.000 1.621 253 M HN 0.384 nan 8.290 nan 0.000 0.457 254 V N 3.865 123.716 119.914 -0.105 0.000 2.638 254 V HA 0.294 4.524 4.120 0.183 0.000 0.306 254 V C -1.165 174.842 176.094 -0.145 0.000 1.052 254 V CA -0.913 61.309 62.300 -0.129 0.000 0.885 254 V CB 2.104 33.838 31.823 -0.148 0.000 0.999 254 V HN 0.767 nan 8.190 nan 0.000 0.424 255 D N 3.305 123.629 120.400 -0.127 0.000 2.416 255 D HA 0.132 4.882 4.640 0.183 0.000 0.240 255 D C 1.203 177.400 176.300 -0.172 0.000 1.250 255 D CA 0.058 53.990 54.000 -0.115 0.000 0.967 255 D CB 1.519 42.265 40.800 -0.089 0.000 1.059 255 D HN 0.468 nan 8.370 nan 0.000 0.512 256 V N 0.713 120.454 119.914 -0.288 0.000 2.548 256 V HA -0.171 4.059 4.120 0.183 0.000 0.249 256 V C 1.884 177.777 176.094 -0.335 0.000 1.055 256 V CA 0.744 62.795 62.300 -0.414 0.000 1.065 256 V CB -0.583 30.738 31.823 -0.836 0.000 0.681 256 V HN 0.282 nan 8.190 nan 0.000 0.462 257 V N 0.636 120.419 119.914 -0.219 0.000 2.295 257 V HA -0.195 4.035 4.120 0.183 0.000 0.246 257 V C 2.547 178.601 176.094 -0.066 0.000 1.049 257 V CA 2.623 64.888 62.300 -0.059 0.000 1.024 257 V CB -0.526 31.356 31.823 0.100 0.000 0.648 257 V HN 0.456 nan 8.190 nan 0.000 0.447 258 I N -0.175 120.363 120.570 -0.052 0.000 2.226 258 I HA -0.233 4.047 4.170 0.183 0.000 0.245 258 I C 2.561 178.638 176.117 -0.066 0.000 1.100 258 I CA 1.774 63.051 61.300 -0.038 0.000 1.374 258 I CB -0.603 37.378 38.000 -0.031 0.000 1.057 258 I HN 0.309 nan 8.210 nan 0.000 0.413 259 T N 0.284 114.778 114.554 -0.100 0.000 2.720 259 T HA 0.002 4.462 4.350 0.183 0.000 0.268 259 T C 0.915 175.560 174.700 -0.091 0.000 1.037 259 T CA 1.312 63.358 62.100 -0.090 0.000 1.144 259 T CB -0.548 68.257 68.868 -0.105 0.000 0.864 259 T HN 0.689 nan 8.240 nan 0.000 0.444 260 G N -0.773 107.921 108.800 -0.177 0.000 2.662 260 G HA2 -0.139 3.931 3.960 0.183 0.000 0.686 260 G HA3 -0.139 3.931 3.960 0.183 0.000 0.686 260 G C 0.124 174.920 174.900 -0.174 0.000 1.271 260 G CA -0.288 44.682 45.100 -0.218 0.000 0.816 260 G HN 0.376 nan 8.290 nan 0.000 0.608 261 W N 0.575 121.932 121.300 0.095 0.000 2.467 261 W HA 0.198 4.958 4.660 0.166 0.000 0.275 261 W C 2.519 179.086 176.519 0.081 0.000 1.239 261 W CA 1.045 58.447 57.345 0.095 0.000 1.266 261 W CB -0.086 29.411 29.460 0.062 0.000 1.112 261 W HN 0.938 nan 8.180 nan 0.000 0.576 262 G N 0.296 109.241 108.800 0.241 0.000 2.448 262 G HA2 -0.059 4.011 3.960 0.183 0.000 0.219 262 G HA3 -0.059 4.011 3.960 0.183 0.000 0.219 262 G C 1.474 176.450 174.900 0.126 0.000 1.127 262 G CA 1.181 46.376 45.100 0.158 0.000 0.766 262 G HN 0.309 nan 8.290 nan 0.000 0.552 263 A N -0.985 121.909 122.820 0.123 0.000 2.390 263 A HA 0.510 4.940 4.320 0.183 0.000 0.225 263 A C 1.838 179.519 177.584 0.161 0.000 1.232 263 A CA 0.034 52.148 52.037 0.129 0.000 0.964 263 A CB 0.061 19.115 19.000 0.091 0.000 1.064 263 A HN 0.210 nan 8.150 nan 0.000 0.525 264 L N 0.487 121.797 121.223 0.145 0.000 2.046 264 L HA -0.025 4.425 4.340 0.183 0.000 0.208 264 L C 2.334 179.293 176.870 0.148 0.000 1.077 264 L CA 2.066 56.981 54.840 0.125 0.000 0.747 264 L CB -0.627 41.520 42.059 0.147 0.000 0.896 264 L HN 0.489 nan 8.230 nan 0.000 0.432 265 R N -1.991 118.626 120.500 0.194 0.000 2.096 265 R HA -0.241 4.209 4.340 0.183 0.000 0.235 265 R C 2.391 178.778 176.300 0.145 0.000 1.127 265 R CA 1.742 57.947 56.100 0.175 0.000 0.968 265 R CB -0.452 29.956 30.300 0.181 0.000 0.861 265 R HN 0.473 nan 8.270 nan 0.000 0.440 266 Y N 0.803 121.130 120.300 0.045 0.000 2.200 266 Y HA -0.163 4.496 4.550 0.182 0.000 0.290 266 Y C 1.965 177.870 175.900 0.008 0.000 1.137 266 Y CA 1.217 59.328 58.100 0.018 0.000 1.163 266 Y CB -0.129 38.339 38.460 0.013 0.000 0.988 266 Y HN -0.036 nan 8.280 nan 0.000 0.518 267 I N 1.013 121.564 120.570 -0.032 0.000 2.208 267 I HA -0.294 3.986 4.170 0.183 0.000 0.245 267 I C 2.647 178.682 176.117 -0.136 0.000 1.097 267 I CA 1.543 62.767 61.300 -0.127 0.000 1.363 267 I CB -1.223 36.769 38.000 -0.013 0.000 1.051 267 I HN 0.327 nan 8.210 nan 0.000 0.413 268 R N 1.216 121.683 120.500 -0.056 0.000 2.073 268 R HA -0.193 4.257 4.340 0.183 0.000 0.234 268 R C 1.701 177.962 176.300 -0.066 0.000 1.134 268 R CA 1.894 57.975 56.100 -0.030 0.000 0.952 268 R CB -0.437 29.883 30.300 0.035 0.000 0.850 268 R HN 0.299 nan 8.270 nan 0.000 0.433 269 D N 0.910 121.253 120.400 -0.096 0.000 2.117 269 D HA -0.168 4.582 4.640 0.183 0.000 0.197 269 D C 1.902 178.067 176.300 -0.224 0.000 0.987 269 D CA 0.821 54.747 54.000 -0.123 0.000 0.829 269 D CB -0.293 40.452 40.800 -0.092 0.000 0.961 269 D HN 0.143 nan 8.370 nan 0.000 0.460 270 L N 0.940 121.937 121.223 -0.376 0.000 2.017 270 L HA -0.104 4.346 4.340 0.183 0.000 0.208 270 L C 2.161 178.851 176.870 -0.299 0.000 1.073 270 L CA 1.813 56.377 54.840 -0.459 0.000 0.745 270 L CB -0.903 40.814 42.059 -0.570 0.000 0.894 270 L HN -0.012 nan 8.230 nan 0.000 0.432 271 A N -0.623 122.126 122.820 -0.117 0.000 1.883 271 A HA -0.169 4.261 4.320 0.183 0.000 0.217 271 A C 2.461 180.076 177.584 0.052 0.000 1.186 271 A CA 2.086 54.139 52.037 0.028 0.000 0.624 271 A CB -1.262 17.745 19.000 0.011 0.000 0.822 271 A HN 0.568 nan 8.150 nan 0.000 0.444 272 A N -0.092 122.736 122.820 0.012 0.000 1.883 272 A HA -0.236 4.194 4.320 0.183 0.000 0.217 272 A C 1.808 179.398 177.584 0.010 0.000 1.186 272 A CA 2.068 54.133 52.037 0.046 0.000 0.624 272 A CB -0.718 18.284 19.000 0.003 0.000 0.822 272 A HN 0.463 nan 8.150 nan 0.000 0.444 273 D N -1.444 118.900 120.400 -0.093 0.000 2.149 273 D HA -0.137 4.613 4.640 0.183 0.000 0.198 273 D C 1.341 177.601 176.300 -0.068 0.000 0.990 273 D CA 1.211 55.127 54.000 -0.140 0.000 0.839 273 D CB -0.336 40.289 40.800 -0.292 0.000 0.948 273 D HN 0.567 nan 8.370 nan 0.000 0.460 274 Y N -0.029 120.278 120.300 0.011 0.000 2.578 274 Y HA 0.214 4.874 4.550 0.182 0.000 0.297 274 Y C 1.807 177.744 175.900 0.061 0.000 1.176 274 Y CA 0.402 58.517 58.100 0.026 0.000 1.315 274 Y CB -0.221 38.246 38.460 0.011 0.000 1.031 274 Y HN 0.011 nan 8.280 nan 0.000 0.524 275 G N 0.689 109.628 108.800 0.232 0.000 2.198 275 G HA2 -0.280 3.789 3.960 0.183 0.000 0.257 275 G HA3 -0.280 3.789 3.960 0.183 0.000 0.257 275 G C -0.297 174.774 174.900 0.285 0.000 1.042 275 G CA 0.056 45.334 45.100 0.296 0.000 0.791 275 G HN 0.285 nan 8.290 nan 0.000 0.502 276 L N 0.329 121.663 121.223 0.184 0.000 2.296 276 L HA 0.736 5.186 4.340 0.183 0.000 0.286 276 L C 0.921 177.659 176.870 -0.220 0.000 1.023 276 L CA -0.603 54.202 54.840 -0.059 0.000 0.812 276 L CB 1.769 43.834 42.059 0.009 0.000 1.223 276 L HN 0.319 nan 8.230 nan 0.000 0.421 277 A N 4.883 127.253 122.820 -0.750 0.000 2.425 277 A HA 0.557 4.987 4.320 0.183 0.000 0.249 277 A C -0.214 177.160 177.584 -0.350 0.000 1.084 277 A CA -0.149 51.452 52.037 -0.727 0.000 0.781 277 A CB 0.030 18.304 19.000 -1.209 0.000 1.019 277 A HN 0.663 nan 8.150 nan 0.000 0.490 278 I N 2.719 123.189 120.570 -0.166 0.000 2.321 278 I HA 0.192 4.472 4.170 0.183 0.000 0.291 278 I C 0.333 176.373 176.117 -0.128 0.000 0.998 278 I CA -0.154 61.077 61.300 -0.115 0.000 1.227 278 I CB 1.021 38.968 38.000 -0.088 0.000 1.368 278 I HN 0.707 nan 8.210 nan 0.000 0.466 279 H N 5.633 124.531 119.070 -0.286 0.000 2.594 279 H HA 0.395 5.061 4.556 0.185 0.000 0.304 279 H C -0.277 174.902 175.328 -0.249 0.000 1.068 279 H CA -0.460 55.346 56.048 -0.402 0.000 1.308 279 H CB 1.537 30.806 29.762 -0.820 0.000 1.409 279 H HN 0.792 nan 8.280 nan 0.000 0.460 280 G N 4.725 113.133 108.800 -0.653 0.000 2.329 280 G HA2 0.104 4.174 3.960 0.183 0.000 0.309 280 G HA3 0.104 4.174 3.960 0.183 0.000 0.309 280 G C -0.795 173.807 174.900 -0.496 0.000 1.110 280 G CA -0.375 44.426 45.100 -0.499 0.000 0.923 280 G HN 0.727 nan 8.290 nan 0.000 0.430 281 H N 2.495 121.298 119.070 -0.445 0.000 2.458 281 H HA 0.252 4.917 4.556 0.182 0.000 0.330 281 H C 0.823 175.933 175.328 -0.363 0.000 1.111 281 H CA -0.592 55.182 56.048 -0.456 0.000 1.245 281 H CB 1.502 31.062 29.762 -0.336 0.000 1.456 281 H HN 0.659 nan 8.280 nan 0.000 0.488 282 R N 2.964 123.156 120.500 -0.513 0.000 2.466 282 R HA 0.403 4.853 4.340 0.183 0.000 0.279 282 R C 0.400 176.712 176.300 0.020 0.000 0.976 282 R CA -0.327 55.623 56.100 -0.251 0.000 1.081 282 R CB 0.192 30.261 30.300 -0.385 0.000 1.215 282 R HN 0.361 nan 8.270 nan 0.000 0.546 283 A N 1.761 124.666 122.820 0.142 0.000 2.608 283 A HA 0.027 4.457 4.320 0.183 0.000 0.239 283 A C 0.960 178.588 177.584 0.073 0.000 1.018 283 A CA 1.208 53.346 52.037 0.167 0.000 0.766 283 A CB -0.198 18.907 19.000 0.176 0.000 0.928 283 A HN 0.840 nan 8.150 nan 0.000 0.512 284 M N 0.330 119.929 119.600 -0.002 0.000 3.026 284 M HA -0.301 4.289 4.480 0.183 0.000 0.215 284 M C 1.086 177.264 176.300 -0.203 0.000 0.574 284 M CA 2.006 57.276 55.300 -0.050 0.000 0.824 284 M CB -2.003 30.623 32.600 0.043 0.000 2.936 284 M HN 1.307 nan 8.290 nan 0.000 0.296 285 H N -0.170 118.734 119.070 -0.277 0.000 2.426 285 H HA 0.191 4.863 4.556 0.193 0.000 0.298 285 H C 1.631 176.476 175.328 -0.804 0.000 1.107 285 H CA 2.177 57.829 56.048 -0.661 0.000 1.298 285 H CB -0.596 28.947 29.762 -0.365 0.000 1.377 285 H HN 0.525 nan 8.280 nan 0.000 0.519 286 A N 1.033 123.140 122.820 -1.188 0.000 2.168 286 A HA 0.263 4.693 4.320 0.183 0.000 0.215 286 A C 2.550 179.884 177.584 -0.417 0.000 1.152 286 A CA 0.763 52.318 52.037 -0.804 0.000 0.716 286 A CB -0.955 17.641 19.000 -0.673 0.000 0.794 286 A HN 0.703 nan 8.150 nan 0.000 0.465 287 A N -0.403 122.208 122.820 -0.348 0.000 2.076 287 A HA 0.056 4.486 4.320 0.183 0.000 0.220 287 A C 1.526 179.116 177.584 0.010 0.000 1.160 287 A CA 1.634 53.609 52.037 -0.102 0.000 0.653 287 A CB -0.642 18.379 19.000 0.035 0.000 0.801 287 A HN 1.176 nan 8.150 nan 0.000 0.455 288 F N -3.541 116.379 119.950 -0.050 0.000 2.871 288 F HA 0.224 4.783 4.527 0.053 0.000 0.344 288 F C 1.392 177.172 175.800 -0.033 0.000 1.078 288 F CA 0.547 58.513 58.000 -0.057 0.000 1.149 288 F CB -0.397 38.543 39.000 -0.100 0.000 1.087 288 F HN 0.022 nan 8.300 nan 0.000 0.557 289 T N -2.719 111.712 114.554 -0.205 0.000 3.040 289 T HA 0.208 4.668 4.350 0.183 0.000 0.250 289 T C 1.700 176.393 174.700 -0.011 0.000 1.058 289 T CA 0.337 62.419 62.100 -0.031 0.000 0.988 289 T CB -0.008 68.863 68.868 0.004 0.000 0.993 289 T HN 0.383 nan 8.240 nan 0.000 0.519 290 R N 1.373 121.845 120.500 -0.047 0.000 2.090 290 R HA 0.157 4.607 4.340 0.183 0.000 0.219 290 R C 0.646 176.955 176.300 0.015 0.000 1.100 290 R CA 0.198 56.283 56.100 -0.026 0.000 0.991 290 R CB -0.077 30.187 30.300 -0.061 0.000 0.893 290 R HN 0.238 nan 8.270 nan 0.000 0.443 291 N N 2.033 120.765 118.700 0.052 0.000 2.416 291 N HA 0.011 4.861 4.740 0.183 0.000 0.265 291 N C -1.934 173.631 175.510 0.091 0.000 1.195 291 N CA -1.671 51.443 53.050 0.106 0.000 0.943 291 N CB 1.567 40.155 38.487 0.170 0.000 1.115 291 N HN 0.109 nan 8.380 nan 0.000 0.481 292 P HA -0.059 nan 4.420 nan 0.000 0.239 292 P C -0.011 177.161 177.300 -0.213 0.000 1.184 292 P CA 1.029 64.045 63.100 -0.140 0.000 0.760 292 P CB 0.009 31.554 31.700 -0.258 0.000 0.884 293 Y N -2.073 118.308 120.300 0.136 0.000 2.481 293 Y HA 0.292 4.942 4.550 0.166 0.000 0.247 293 Y C 0.565 176.628 175.900 0.272 0.000 1.151 293 Y CA -0.179 58.031 58.100 0.183 0.000 1.238 293 Y CB 0.337 38.891 38.460 0.157 0.000 1.179 293 Y HN 0.009 nan 8.280 nan 0.000 0.524 294 H N -0.706 118.508 119.070 0.240 0.000 3.154 294 H HA 0.556 5.154 4.556 0.070 0.000 0.330 294 H C -0.014 175.393 175.328 0.132 0.000 1.033 294 H CA -0.140 56.037 56.048 0.215 0.000 1.393 294 H CB 0.969 30.843 29.762 0.186 0.000 1.951 294 H HN 0.258 nan 8.280 nan 0.000 0.466 295 G N 2.788 111.379 108.800 -0.348 0.000 2.236 295 G HA2 0.000 4.070 3.960 0.183 0.000 0.231 295 G HA3 0.000 4.070 3.960 0.183 0.000 0.231 295 G C -1.508 173.321 174.900 -0.120 0.000 1.334 295 G CA -0.342 44.517 45.100 -0.401 0.000 1.137 295 G HN 0.613 nan 8.290 nan 0.000 0.482 296 I N 1.327 121.945 120.570 0.079 0.000 2.418 296 I HA 0.502 4.782 4.170 0.183 0.000 0.287 296 I C 0.694 176.952 176.117 0.234 0.000 1.008 296 I CA -0.655 60.769 61.300 0.206 0.000 1.104 296 I CB 1.941 40.073 38.000 0.220 0.000 1.264 296 I HN 0.584 nan 8.210 nan 0.000 0.438 297 S N 4.542 120.342 115.700 0.166 0.000 2.568 297 S HA 0.046 4.626 4.470 0.183 0.000 0.282 297 S C 1.068 175.765 174.600 0.163 0.000 1.338 297 S CA -0.373 57.910 58.200 0.140 0.000 1.045 297 S CB 0.657 63.932 63.200 0.126 0.000 0.873 297 S HN 0.643 nan 8.310 nan 0.000 0.516 298 M N 5.086 124.761 119.600 0.125 0.000 2.279 298 M HA 0.022 4.612 4.480 0.183 0.000 0.264 298 M C 1.270 177.611 176.300 0.070 0.000 1.062 298 M CA 1.590 56.937 55.300 0.078 0.000 1.099 298 M CB -0.855 31.751 32.600 0.010 0.000 1.394 298 M HN 0.845 nan 8.290 nan 0.000 0.426 299 F N -0.662 119.262 119.950 -0.042 0.000 2.161 299 F HA -0.190 4.443 4.527 0.177 0.000 0.300 299 F C 1.761 177.495 175.800 -0.110 0.000 1.089 299 F CA 1.637 59.575 58.000 -0.102 0.000 1.282 299 F CB -0.265 38.681 39.000 -0.090 0.000 1.010 299 F HN -0.023 nan 8.300 nan 0.000 0.485 300 V N 0.673 120.667 119.914 0.134 0.000 2.307 300 V HA -0.302 3.928 4.120 0.183 0.000 0.245 300 V C 2.434 178.447 176.094 -0.135 0.000 1.045 300 V CA 1.891 64.180 62.300 -0.018 0.000 1.024 300 V CB -0.689 31.146 31.823 0.020 0.000 0.651 300 V HN 0.353 nan 8.190 nan 0.000 0.449 301 L N 0.122 121.319 121.223 -0.043 0.000 2.012 301 L HA -0.209 4.241 4.340 0.183 0.000 0.210 301 L C 2.805 179.570 176.870 -0.176 0.000 1.073 301 L CA 1.751 56.525 54.840 -0.110 0.000 0.748 301 L CB -0.984 41.135 42.059 0.101 0.000 0.891 301 L HN 0.384 nan 8.230 nan 0.000 0.431 302 A N 0.373 123.118 122.820 -0.125 0.000 1.873 302 A HA -0.304 4.126 4.320 0.183 0.000 0.218 302 A C 2.416 179.851 177.584 -0.248 0.000 1.193 302 A CA 2.350 54.289 52.037 -0.164 0.000 0.629 302 A CB -0.587 18.246 19.000 -0.278 0.000 0.826 302 A HN 0.381 nan 8.150 nan 0.000 0.447 303 K N -0.358 119.820 120.400 -0.371 0.000 2.032 303 K HA -0.111 4.319 4.320 0.183 0.000 0.209 303 K C 1.961 178.379 176.600 -0.303 0.000 1.048 303 K CA 1.624 57.712 56.287 -0.332 0.000 0.927 303 K CB -0.358 31.909 32.500 -0.388 0.000 0.712 303 K HN 0.483 nan 8.250 nan 0.000 0.441 304 L N -0.026 120.987 121.223 -0.350 0.000 2.046 304 L HA -0.201 4.249 4.340 0.183 0.000 0.208 304 L C 2.475 179.245 176.870 -0.167 0.000 1.077 304 L CA 1.226 55.858 54.840 -0.348 0.000 0.747 304 L CB -0.630 41.210 42.059 -0.365 0.000 0.896 304 L HN 0.217 nan 8.230 nan 0.000 0.432 305 Y N -0.160 120.148 120.300 0.014 0.000 2.242 305 Y HA -0.200 4.456 4.550 0.178 0.000 0.291 305 Y C 2.801 178.653 175.900 -0.080 0.000 1.137 305 Y CA 1.016 59.109 58.100 -0.010 0.000 1.181 305 Y CB -0.696 37.731 38.460 -0.056 0.000 0.989 305 Y HN 0.097 nan 8.280 nan 0.000 0.527 306 R N 0.475 120.976 120.500 0.001 0.000 2.083 306 R HA -0.175 4.275 4.340 0.183 0.000 0.237 306 R C 2.064 178.315 176.300 -0.081 0.000 1.137 306 R CA 1.612 57.663 56.100 -0.082 0.000 0.951 306 R CB -0.573 29.606 30.300 -0.203 0.000 0.851 306 R HN 0.349 nan 8.270 nan 0.000 0.434 307 L N 0.464 121.579 121.223 -0.180 0.000 2.017 307 L HA -0.207 4.243 4.340 0.183 0.000 0.208 307 L C 2.523 179.317 176.870 -0.127 0.000 1.073 307 L CA 1.345 55.981 54.840 -0.340 0.000 0.745 307 L CB -0.374 41.056 42.059 -1.047 0.000 0.894 307 L HN 0.286 nan 8.230 nan 0.000 0.432 308 I N -0.531 120.031 120.570 -0.013 0.000 2.226 308 I HA -0.189 4.091 4.170 0.183 0.000 0.245 308 I C 1.414 177.631 176.117 0.167 0.000 1.100 308 I CA 1.401 62.841 61.300 0.234 0.000 1.374 308 I CB -0.389 37.784 38.000 0.290 0.000 1.057 308 I HN 0.522 nan 8.210 nan 0.000 0.413 309 G N 0.782 109.641 108.800 0.099 0.000 2.157 309 G HA2 -0.093 3.977 3.960 0.183 0.000 0.114 309 G HA3 -0.093 3.977 3.960 0.183 0.000 0.114 309 G C -0.031 174.892 174.900 0.038 0.000 1.041 309 G CA -0.776 44.364 45.100 0.065 0.000 0.714 309 G HN 0.047 nan 8.290 nan 0.000 0.492 310 I N 1.792 122.375 120.570 0.021 0.000 2.517 310 I HA 0.157 4.437 4.170 0.183 0.000 0.285 310 I C 0.978 177.071 176.117 -0.040 0.000 1.106 310 I CA -0.169 61.106 61.300 -0.041 0.000 1.402 310 I CB 0.542 38.481 38.000 -0.100 0.000 1.399 310 I HN 0.149 nan 8.210 nan 0.000 0.535 311 D N 4.978 125.359 120.400 -0.032 0.000 2.234 311 D HA -0.050 4.700 4.640 0.183 0.000 0.205 311 D C 0.274 176.591 176.300 0.028 0.000 0.962 311 D CA 1.077 55.086 54.000 0.015 0.000 0.855 311 D CB 0.600 41.429 40.800 0.048 0.000 0.951 311 D HN 0.622 nan 8.370 nan 0.000 0.500 312 Q N 0.180 119.951 119.800 -0.049 0.000 2.331 312 Q HA 0.595 5.045 4.340 0.183 0.000 0.272 312 Q C -1.469 174.384 176.000 -0.245 0.000 1.062 312 Q CA -0.634 55.139 55.803 -0.051 0.000 0.806 312 Q CB 3.128 31.868 28.738 0.004 0.000 1.312 312 Q HN -0.069 nan 8.270 nan 0.000 0.431 313 L N 1.041 122.152 121.223 -0.188 0.000 2.482 313 L HA 0.386 4.836 4.340 0.183 0.000 0.263 313 L C -1.283 175.503 176.870 -0.140 0.000 0.957 313 L CA -0.243 54.469 54.840 -0.214 0.000 0.836 313 L CB 1.920 43.886 42.059 -0.155 0.000 1.324 313 L HN 0.687 nan 8.230 nan 0.000 0.406 314 H N 3.853 122.739 119.070 -0.305 0.000 2.803 314 H HA 0.277 4.943 4.556 0.184 0.000 0.330 314 H C 0.529 175.724 175.328 -0.222 0.000 1.057 314 H CA 0.590 56.497 56.048 -0.235 0.000 1.458 314 H CB 1.610 31.185 29.762 -0.313 0.000 1.470 314 H HN 0.617 nan 8.280 nan 0.000 0.560 315 V N 0.189 120.054 119.914 -0.082 0.000 3.502 315 V HA 0.443 4.673 4.120 0.183 0.000 0.288 315 V C 0.857 176.910 176.094 -0.068 0.000 1.461 315 V CA 0.361 62.606 62.300 -0.092 0.000 1.029 315 V CB 0.387 32.164 31.823 -0.077 0.000 0.843 315 V HN 1.062 nan 8.190 nan 0.000 0.438 316 G N 1.285 110.056 108.800 -0.048 0.000 2.525 316 G HA2 0.086 4.156 3.960 0.183 0.000 0.685 316 G HA3 0.086 4.156 3.960 0.183 0.000 0.685 316 G C 0.048 174.933 174.900 -0.024 0.000 1.290 316 G CA 0.236 45.323 45.100 -0.021 0.000 0.915 316 G HN 1.402 nan 8.290 nan 0.000 0.548 317 T N -2.739 111.805 114.554 -0.017 0.000 3.355 317 T HA 0.692 5.152 4.350 0.183 0.000 0.276 317 T C 1.207 175.892 174.700 -0.025 0.000 1.003 317 T CA 1.417 63.500 62.100 -0.028 0.000 0.943 317 T CB 0.259 69.106 68.868 -0.036 0.000 1.158 317 T HN 2.632 nan 8.240 nan 0.000 0.513 318 A N 0.107 122.918 122.820 -0.015 0.000 2.511 318 A HA 0.122 4.552 4.320 0.183 0.000 0.297 318 A C 1.938 179.517 177.584 -0.008 0.000 1.476 318 A CA 1.084 53.116 52.037 -0.008 0.000 0.757 318 A CB -2.100 16.894 19.000 -0.009 0.000 1.072 318 A HN 2.306 nan 8.150 nan 0.000 0.413 319 G N -2.110 106.686 108.800 -0.006 0.000 2.284 319 G HA2 0.016 4.086 3.960 0.183 0.000 0.247 319 G HA3 0.016 4.086 3.960 0.183 0.000 0.247 319 G C 1.515 176.408 174.900 -0.010 0.000 1.012 319 G CA 1.271 46.369 45.100 -0.003 0.000 0.618 319 G HN 2.300 nan 8.290 nan 0.000 0.521 320 A N 0.689 123.494 122.820 -0.026 0.000 2.119 320 A HA 0.573 5.003 4.320 0.183 0.000 0.217 320 A C 1.757 179.310 177.584 -0.053 0.000 1.153 320 A CA 2.069 54.078 52.037 -0.046 0.000 0.692 320 A CB -0.362 18.589 19.000 -0.082 0.000 0.799 320 A HN 1.804 nan 8.150 nan 0.000 0.458 321 G N -0.887 107.891 108.800 -0.037 0.000 2.531 321 G HA2 0.409 4.479 3.960 0.183 0.000 0.313 321 G HA3 0.409 4.479 3.960 0.183 0.000 0.313 321 G C 0.654 175.548 174.900 -0.010 0.000 1.238 321 G CA 0.053 45.133 45.100 -0.033 0.000 0.994 321 G HN 0.351 nan 8.290 nan 0.000 0.493 322 K N -1.317 119.081 120.400 -0.003 0.000 2.432 322 K HA 0.162 4.592 4.320 0.183 0.000 0.196 322 K C 0.297 176.905 176.600 0.014 0.000 1.038 322 K CA 0.413 56.705 56.287 0.009 0.000 0.986 322 K CB -0.148 32.359 32.500 0.012 0.000 0.782 322 K HN 0.244 nan 8.250 nan 0.000 0.485 323 L N 1.922 123.155 121.223 0.016 0.000 2.334 323 L HA 0.285 4.735 4.340 0.183 0.000 0.273 323 L C 0.131 177.012 176.870 0.018 0.000 1.013 323 L CA -1.165 53.687 54.840 0.020 0.000 0.816 323 L CB 1.662 43.742 42.059 0.036 0.000 1.278 323 L HN 0.101 nan 8.230 nan 0.000 0.431 324 E N 1.878 122.086 120.200 0.013 0.000 2.415 324 E HA 0.299 4.759 4.350 0.183 0.000 0.263 324 E C -0.333 176.280 176.600 0.022 0.000 0.995 324 E CA 0.300 56.708 56.400 0.012 0.000 0.915 324 E CB 1.031 30.733 29.700 0.003 0.000 0.951 324 E HN 0.767 nan 8.360 nan 0.000 0.449 325 G N 4.686 113.495 108.800 0.015 0.000 1.853 325 G HA2 0.054 4.124 3.960 0.183 0.000 0.225 325 G HA3 0.054 4.124 3.960 0.183 0.000 0.225 325 G C -0.825 174.079 174.900 0.007 0.000 1.960 325 G CA -0.736 44.372 45.100 0.014 0.000 0.909 325 G HN 0.357 nan 8.290 nan 0.000 0.599 326 E N 1.021 121.224 120.200 0.004 0.000 2.369 326 E HA 0.307 4.767 4.350 0.183 0.000 0.255 326 E C 1.592 178.196 176.600 0.007 0.000 1.172 326 E CA -0.817 55.586 56.400 0.005 0.000 0.932 326 E CB 1.236 30.939 29.700 0.004 0.000 1.040 326 E HN 0.582 nan 8.360 nan 0.000 0.454 327 R N 1.089 121.595 120.500 0.011 0.000 2.080 327 R HA -0.224 4.225 4.340 0.183 0.000 0.236 327 R C 1.915 178.228 176.300 0.022 0.000 1.137 327 R CA 2.504 58.612 56.100 0.013 0.000 0.943 327 R CB -0.529 29.780 30.300 0.015 0.000 0.846 327 R HN 0.691 nan 8.270 nan 0.000 0.431 328 D N 0.259 120.676 120.400 0.027 0.000 2.144 328 D HA -0.071 4.679 4.640 0.183 0.000 0.200 328 D C 1.949 178.278 176.300 0.049 0.000 0.978 328 D CA 1.337 55.364 54.000 0.044 0.000 0.833 328 D CB -0.365 40.466 40.800 0.052 0.000 0.961 328 D HN 0.365 nan 8.370 nan 0.000 0.470 329 I N 0.793 121.378 120.570 0.026 0.000 2.179 329 I HA -0.194 4.085 4.170 0.183 0.000 0.242 329 I C 2.883 179.023 176.117 0.037 0.000 1.088 329 I CA 1.750 63.067 61.300 0.027 0.000 1.357 329 I CB -0.444 37.556 38.000 -0.001 0.000 1.051 329 I HN 0.198 nan 8.210 nan 0.000 0.409 330 T N 1.231 115.798 114.554 0.021 0.000 2.720 330 T HA -0.146 4.314 4.350 0.183 0.000 0.268 330 T C 1.908 176.619 174.700 0.018 0.000 1.037 330 T CA 1.394 63.500 62.100 0.009 0.000 1.144 330 T CB -0.307 68.561 68.868 -0.001 0.000 0.864 330 T HN 0.243 nan 8.240 nan 0.000 0.444 331 I N 0.995 121.585 120.570 0.034 0.000 2.208 331 I HA -0.208 4.071 4.170 0.183 0.000 0.245 331 I C 2.833 178.996 176.117 0.077 0.000 1.097 331 I CA 1.087 62.416 61.300 0.047 0.000 1.363 331 I CB -0.344 37.688 38.000 0.054 0.000 1.051 331 I HN 0.175 nan 8.210 nan 0.000 0.413 332 Q N 0.509 120.372 119.800 0.104 0.000 2.079 332 Q HA -0.141 4.309 4.340 0.183 0.000 0.200 332 Q C 1.973 178.044 176.000 0.119 0.000 0.974 332 Q CA 1.246 57.151 55.803 0.170 0.000 0.840 332 Q CB -0.760 28.035 28.738 0.096 0.000 0.898 332 Q HN 0.520 nan 8.270 nan 0.000 0.430 333 N N 1.230 119.964 118.700 0.057 0.000 2.036 333 N HA -0.171 4.679 4.740 0.183 0.000 0.195 333 N C 1.687 177.117 175.510 -0.133 0.000 1.037 333 N CA 1.828 54.830 53.050 -0.080 0.000 0.855 333 N CB -0.466 37.987 38.487 -0.055 0.000 1.033 333 N HN 0.308 nan 8.380 nan 0.000 0.423 334 A N 1.411 124.195 122.820 -0.060 0.000 1.898 334 A HA -0.088 4.341 4.320 0.183 0.000 0.216 334 A C 2.257 179.802 177.584 -0.065 0.000 1.181 334 A CA 1.147 53.149 52.037 -0.058 0.000 0.620 334 A CB -0.384 18.606 19.000 -0.017 0.000 0.819 334 A HN 0.251 nan 8.150 nan 0.000 0.442 335 R N -1.171 119.326 120.500 -0.005 0.000 2.081 335 R HA -0.105 4.345 4.340 0.183 0.000 0.235 335 R C 1.910 178.180 176.300 -0.049 0.000 1.131 335 R CA 1.497 57.633 56.100 0.060 0.000 0.960 335 R CB -0.525 29.934 30.300 0.264 0.000 0.856 335 R HN 0.484 nan 8.270 nan 0.000 0.436 336 I N 1.022 121.439 120.570 -0.256 0.000 2.614 336 I HA -0.160 4.120 4.170 0.183 0.000 0.258 336 I C 1.778 177.585 176.117 -0.516 0.000 1.189 336 I CA 1.162 62.149 61.300 -0.522 0.000 1.462 336 I CB 0.007 37.305 38.000 -1.170 0.000 1.092 336 I HN 0.117 nan 8.210 nan 0.000 0.442 337 L N -0.850 120.142 121.223 -0.385 0.000 2.240 337 L HA -0.062 4.388 4.340 0.183 0.000 0.211 337 L C 2.427 179.080 176.870 -0.362 0.000 1.106 337 L CA 0.889 55.515 54.840 -0.356 0.000 0.793 337 L CB -0.348 41.578 42.059 -0.222 0.000 0.927 337 L HN 0.121 nan 8.230 nan 0.000 0.446 338 R N -0.705 119.624 120.500 -0.284 0.000 2.191 338 R HA 0.124 4.574 4.340 0.183 0.000 0.196 338 R C 0.340 176.515 176.300 -0.209 0.000 0.991 338 R CA -0.080 55.884 56.100 -0.226 0.000 1.075 338 R CB 0.350 30.564 30.300 -0.142 0.000 1.040 338 R HN 0.259 nan 8.270 nan 0.000 0.526 339 E N 0.660 120.768 120.200 -0.153 0.000 2.373 339 E HA -0.024 4.436 4.350 0.183 0.000 0.267 339 E C 0.475 177.055 176.600 -0.033 0.000 1.032 339 E CA -0.087 56.294 56.400 -0.031 0.000 0.889 339 E CB 1.434 31.208 29.700 0.122 0.000 0.984 339 E HN 0.003 nan 8.360 nan 0.000 0.425 340 S N 2.499 118.231 115.700 0.053 0.000 2.446 340 S HA -0.123 4.457 4.470 0.183 0.000 0.225 340 S C 0.332 175.075 174.600 0.237 0.000 1.016 340 S CA 0.609 58.873 58.200 0.106 0.000 0.943 340 S CB 0.101 63.335 63.200 0.057 0.000 0.786 340 S HN 0.627 nan 8.310 nan 0.000 0.508 341 H N -0.164 118.982 119.070 0.127 0.000 2.974 341 H HA 0.294 4.960 4.556 0.183 0.000 0.285 341 H C -1.610 173.822 175.328 0.173 0.000 1.227 341 H CA -1.000 55.121 56.048 0.122 0.000 1.569 341 H CB 0.282 30.056 29.762 0.019 0.000 1.648 341 H HN 0.388 nan 8.280 nan 0.000 0.521 342 Y N 4.812 125.347 120.300 0.391 0.000 2.402 342 Y HA 0.229 4.890 4.550 0.185 0.000 0.333 342 Y C -0.804 175.272 175.900 0.293 0.000 1.076 342 Y CA -0.001 58.278 58.100 0.299 0.000 1.299 342 Y CB 0.428 39.087 38.460 0.331 0.000 1.197 342 Y HN 0.460 nan 8.280 nan 0.000 0.517 343 K N 8.959 129.087 120.400 -0.453 0.000 2.502 343 K HA 0.322 4.752 4.320 0.183 0.000 0.254 343 K C -2.734 173.504 176.600 -0.603 0.000 0.947 343 K CA -2.025 54.041 56.287 -0.369 0.000 0.834 343 K CB 1.526 33.901 32.500 -0.208 0.000 1.112 343 K HN 0.486 nan 8.250 nan 0.000 0.427 344 P HA -0.008 nan 4.420 nan 0.000 0.271 344 P C -0.619 176.612 177.300 -0.115 0.000 1.216 344 P CA -0.179 62.800 63.100 -0.202 0.000 0.776 344 P CB 0.586 32.331 31.700 0.074 0.000 0.881 345 D N 1.485 121.850 120.400 -0.059 0.000 2.443 345 D HA -0.007 4.743 4.640 0.183 0.000 0.234 345 D C 1.817 178.096 176.300 -0.034 0.000 1.172 345 D CA 0.520 54.498 54.000 -0.036 0.000 0.878 345 D CB 0.260 41.060 40.800 0.000 0.000 1.204 345 D HN 0.549 nan 8.370 nan 0.000 0.453 346 E N 1.690 121.867 120.200 -0.039 0.000 2.204 346 E HA -0.193 4.267 4.350 0.183 0.000 0.195 346 E C 1.193 177.760 176.600 -0.056 0.000 0.990 346 E CA 1.052 57.426 56.400 -0.044 0.000 0.821 346 E CB -0.433 29.245 29.700 -0.037 0.000 0.750 346 E HN 0.356 nan 8.360 nan 0.000 0.477 347 N N 0.736 119.408 118.700 -0.047 0.000 2.268 347 N HA -0.006 4.843 4.740 0.183 0.000 0.204 347 N C -0.482 174.973 175.510 -0.090 0.000 1.124 347 N CA 0.075 53.086 53.050 -0.066 0.000 0.838 347 N CB 0.440 38.906 38.487 -0.036 0.000 0.994 347 N HN 0.334 nan 8.380 nan 0.000 0.489 348 D N 1.515 121.874 120.400 -0.068 0.000 2.365 348 D HA 0.034 4.784 4.640 0.183 0.000 0.237 348 D C 1.319 177.483 176.300 -0.227 0.000 1.190 348 D CA -0.310 53.657 54.000 -0.056 0.000 0.867 348 D CB 1.238 42.090 40.800 0.087 0.000 1.050 348 D HN -0.043 nan 8.370 nan 0.000 0.491 349 V N 1.956 121.562 119.914 -0.513 0.000 3.649 349 V HA 0.152 4.382 4.120 0.183 0.000 0.275 349 V C 1.035 176.704 176.094 -0.709 0.000 1.281 349 V CA 0.390 62.279 62.300 -0.686 0.000 1.143 349 V CB -0.973 30.306 31.823 -0.907 0.000 0.892 349 V HN 0.278 nan 8.190 nan 0.000 0.441 350 F N -0.152 119.558 119.950 -0.401 0.000 2.559 350 F HA 0.424 5.064 4.527 0.189 0.000 0.286 350 F C 1.364 176.769 175.800 -0.658 0.000 1.108 350 F CA -0.178 57.453 58.000 -0.617 0.000 1.436 350 F CB -0.041 38.366 39.000 -0.988 0.000 1.130 350 F HN 0.254 nan 8.300 nan 0.000 0.584 351 H N 0.483 119.536 119.070 -0.028 0.000 2.569 351 H HA 0.532 5.195 4.556 0.180 0.000 0.357 351 H C -0.850 174.533 175.328 0.091 0.000 1.153 351 H CA -0.926 55.071 56.048 -0.086 0.000 1.193 351 H CB 2.138 31.746 29.762 -0.257 0.000 1.602 351 H HN -0.177 nan 8.280 nan 0.000 0.523 352 L N 0.875 122.275 121.223 0.294 0.000 2.334 352 L HA 0.206 4.656 4.340 0.183 0.000 0.270 352 L C 0.843 177.952 176.870 0.399 0.000 1.018 352 L CA -0.571 54.423 54.840 0.257 0.000 0.811 352 L CB 1.043 43.208 42.059 0.177 0.000 1.271 352 L HN 0.643 nan 8.230 nan 0.000 0.443 353 E N 1.204 121.566 120.200 0.270 0.000 2.414 353 E HA 0.106 4.566 4.350 0.183 0.000 0.263 353 E C -0.990 175.842 176.600 0.386 0.000 1.000 353 E CA 0.103 56.691 56.400 0.314 0.000 0.914 353 E CB 0.551 30.368 29.700 0.194 0.000 0.948 353 E HN 0.468 nan 8.360 nan 0.000 0.444 354 Q N 3.396 123.424 119.800 0.381 0.000 2.275 354 Q HA 0.245 4.695 4.340 0.183 0.000 0.258 354 Q C -1.770 174.170 176.000 -0.100 0.000 0.960 354 Q CA -0.565 55.319 55.803 0.136 0.000 0.801 354 Q CB 1.186 29.917 28.738 -0.011 0.000 1.302 354 Q HN 0.341 nan 8.270 nan 0.000 0.433 355 K N 3.158 123.354 120.400 -0.341 0.000 2.174 355 K HA 0.327 4.757 4.320 0.183 0.000 0.275 355 K C -0.331 175.969 176.600 -0.500 0.000 1.015 355 K CA -0.160 55.797 56.287 -0.549 0.000 0.933 355 K CB 0.718 32.654 32.500 -0.941 0.000 1.025 355 K HN 0.600 nan 8.250 nan 0.000 0.463 356 F N 1.154 120.953 119.950 -0.252 0.000 2.682 356 F HA 0.102 4.738 4.527 0.181 0.000 0.308 356 F C 0.098 175.937 175.800 0.066 0.000 1.093 356 F CA -0.267 57.706 58.000 -0.045 0.000 1.244 356 F CB -0.041 38.930 39.000 -0.049 0.000 1.052 356 F HN 0.638 nan 8.300 nan 0.000 0.573 357 Y N -1.032 119.334 120.300 0.109 0.000 2.835 357 Y HA -0.499 4.160 4.550 0.182 0.000 0.470 357 Y C 2.231 178.175 175.900 0.075 0.000 1.154 357 Y CA 1.139 59.277 58.100 0.063 0.000 2.680 357 Y CB -1.960 36.516 38.460 0.027 0.000 1.184 357 Y HN -0.135 nan 8.280 nan 0.000 0.622 358 S N 0.096 115.955 115.700 0.264 0.000 2.461 358 S HA 0.098 4.678 4.470 0.183 0.000 0.228 358 S C 0.410 175.080 174.600 0.117 0.000 1.005 358 S CA 0.348 58.635 58.200 0.144 0.000 0.942 358 S CB -0.311 62.950 63.200 0.102 0.000 0.776 358 S HN 0.254 nan 8.310 nan 0.000 0.514 359 I N 3.727 124.396 120.570 0.166 0.000 2.943 359 I HA -0.050 4.230 4.170 0.183 0.000 0.296 359 I C 0.691 176.828 176.117 0.033 0.000 1.220 359 I CA 0.649 62.025 61.300 0.126 0.000 1.409 359 I CB -0.571 37.565 38.000 0.228 0.000 1.374 359 I HN 0.152 nan 8.210 nan 0.000 0.545 360 K N 4.578 124.972 120.400 -0.010 0.000 2.219 360 K HA 0.402 4.832 4.320 0.183 0.000 0.258 360 K C 0.344 176.865 176.600 -0.132 0.000 1.008 360 K CA -0.540 55.712 56.287 -0.059 0.000 0.928 360 K CB 0.617 33.088 32.500 -0.047 0.000 0.983 360 K HN 0.741 nan 8.250 nan 0.000 0.484 361 A N 1.171 123.895 122.820 -0.160 0.000 2.477 361 A HA 0.390 4.820 4.320 0.183 0.000 0.246 361 A C -0.172 177.292 177.584 -0.200 0.000 1.078 361 A CA -0.156 51.750 52.037 -0.219 0.000 0.770 361 A CB 0.182 19.050 19.000 -0.221 0.000 1.011 361 A HN 0.703 nan 8.150 nan 0.000 0.494 362 A N 1.800 124.500 122.820 -0.200 0.000 2.312 362 A HA 0.668 5.098 4.320 0.183 0.000 0.328 362 A C -0.600 176.926 177.584 -0.096 0.000 1.158 362 A CA -0.478 51.484 52.037 -0.125 0.000 0.821 362 A CB 0.264 19.199 19.000 -0.108 0.000 1.170 362 A HN 0.708 nan 8.150 nan 0.000 0.490 363 F N 2.625 122.529 119.950 -0.078 0.000 2.438 363 F HA 0.346 4.982 4.527 0.182 0.000 0.360 363 F C -1.980 173.765 175.800 -0.090 0.000 1.118 363 F CA -2.099 55.863 58.000 -0.063 0.000 1.164 363 F CB 0.851 39.833 39.000 -0.030 0.000 1.131 363 F HN 0.253 nan 8.300 nan 0.000 0.527 364 P HA 0.110 nan 4.420 nan 0.000 0.271 364 P C -0.705 176.599 177.300 0.007 0.000 1.216 364 P CA -0.048 63.076 63.100 0.040 0.000 0.771 364 P CB 0.626 32.336 31.700 0.016 0.000 0.864 365 T N 1.976 116.462 114.554 -0.112 0.000 2.770 365 T HA 0.339 4.799 4.350 0.183 0.000 0.283 365 T C -0.132 174.416 174.700 -0.255 0.000 0.988 365 T CA -0.300 61.660 62.100 -0.232 0.000 0.957 365 T CB 0.460 69.067 68.868 -0.435 0.000 0.930 365 T HN 0.153 nan 8.240 nan 0.000 0.443 366 S N 2.800 118.407 115.700 -0.156 0.000 2.429 366 S HA 0.710 5.290 4.470 0.183 0.000 0.302 366 S C -0.453 174.100 174.600 -0.079 0.000 1.115 366 S CA -0.470 57.669 58.200 -0.101 0.000 1.095 366 S CB 0.527 63.691 63.200 -0.060 0.000 0.987 366 S HN 0.736 nan 8.310 nan 0.000 0.474 367 S N 3.190 118.869 115.700 -0.034 0.000 2.547 367 S HA 0.792 5.372 4.470 0.183 0.000 0.270 367 S C -0.643 173.989 174.600 0.054 0.000 1.150 367 S CA 0.272 58.492 58.200 0.034 0.000 0.850 367 S CB 1.163 64.439 63.200 0.128 0.000 1.118 367 S HN 1.946 nan 8.310 nan 0.000 0.461 368 G N 1.100 109.926 108.800 0.043 0.000 3.152 368 G HA2 0.452 4.522 3.960 0.183 0.000 0.666 368 G HA3 0.452 4.522 3.960 0.183 0.000 0.666 368 G C 0.881 175.773 174.900 -0.013 0.000 1.205 368 G CA 0.338 45.459 45.100 0.035 0.000 1.178 368 G HN 2.196 nan 8.290 nan 0.000 0.510 369 G N 0.183 108.969 108.800 -0.025 0.000 2.321 369 G HA2 -0.177 3.893 3.960 0.183 0.000 0.287 369 G HA3 -0.177 3.893 3.960 0.183 0.000 0.287 369 G C 0.656 175.481 174.900 -0.124 0.000 1.018 369 G CA 0.901 45.965 45.100 -0.062 0.000 0.855 369 G HN 1.372 nan 8.290 nan 0.000 0.507 370 L N -0.127 121.008 121.223 -0.146 0.000 2.399 370 L HA 0.734 5.184 4.340 0.183 0.000 0.266 370 L C 0.837 177.528 176.870 -0.298 0.000 1.114 370 L CA -0.711 53.981 54.840 -0.246 0.000 0.804 370 L CB 1.073 43.029 42.059 -0.172 0.000 1.146 370 L HN 0.652 nan 8.230 nan 0.000 0.451 371 H N -0.260 118.617 119.070 -0.323 0.000 2.933 371 H HA 0.371 5.037 4.556 0.183 0.000 0.310 371 H C -2.667 172.513 175.328 -0.247 0.000 1.351 371 H CA -1.843 53.950 56.048 -0.425 0.000 1.137 371 H CB 0.461 29.721 29.762 -0.838 0.000 1.853 371 H HN 0.107 nan 8.280 nan 0.000 0.539 372 P HA -0.003 nan 4.420 nan 0.000 0.225 372 P C 1.434 178.712 177.300 -0.036 0.000 1.148 372 P CA 2.005 65.100 63.100 -0.008 0.000 0.779 372 P CB -0.124 31.621 31.700 0.075 0.000 0.780 373 G N 0.740 109.676 108.800 0.228 0.000 2.421 373 G HA2 -0.185 3.885 3.960 0.183 0.000 0.217 373 G HA3 -0.185 3.885 3.960 0.183 0.000 0.217 373 G C 1.039 175.693 174.900 -0.410 0.000 1.143 373 G CA 0.514 45.554 45.100 -0.101 0.000 0.784 373 G HN 0.374 nan 8.290 nan 0.000 0.541 374 N N 0.301 118.622 118.700 -0.633 0.000 2.235 374 N HA 0.096 4.945 4.740 0.183 0.000 0.231 374 N C 1.429 176.764 175.510 -0.291 0.000 1.177 374 N CA -0.123 52.671 53.050 -0.426 0.000 0.874 374 N CB -0.304 37.890 38.487 -0.489 0.000 1.097 374 N HN 0.511 nan 8.380 nan 0.000 0.518 375 I N -4.462 115.955 120.570 -0.256 0.000 3.728 375 I HA 0.202 4.482 4.170 0.183 0.000 0.307 375 I C 2.088 178.136 176.117 -0.115 0.000 1.276 375 I CA 0.326 61.522 61.300 -0.174 0.000 1.285 375 I CB -0.441 37.455 38.000 -0.173 0.000 1.038 375 I HN 0.068 nan 8.210 nan 0.000 0.445 376 Q N 2.811 122.554 119.800 -0.095 0.000 2.046 376 Q HA -0.050 4.400 4.340 0.183 0.000 0.200 376 Q C 0.118 176.098 176.000 -0.035 0.000 0.975 376 Q CA 2.021 57.792 55.803 -0.052 0.000 0.836 376 Q CB -2.777 25.953 28.738 -0.014 0.000 0.896 376 Q HN 0.546 nan 8.270 nan 0.000 0.428 377 P HA -0.096 nan 4.420 nan 0.000 0.218 377 P C 1.472 178.757 177.300 -0.027 0.000 1.149 377 P CA 1.376 64.465 63.100 -0.018 0.000 0.817 377 P CB -0.179 31.514 31.700 -0.012 0.000 0.785 378 V N 0.510 120.398 119.914 -0.044 0.000 2.295 378 V HA -0.208 4.022 4.120 0.183 0.000 0.246 378 V C 2.619 178.695 176.094 -0.030 0.000 1.049 378 V CA 1.606 63.881 62.300 -0.042 0.000 1.024 378 V CB -1.006 30.781 31.823 -0.061 0.000 0.648 378 V HN 0.024 nan 8.190 nan 0.000 0.447 379 I N 0.269 120.818 120.570 -0.035 0.000 2.546 379 I HA -0.113 4.167 4.170 0.183 0.000 0.255 379 I C 2.863 178.970 176.117 -0.016 0.000 1.163 379 I CA 1.257 62.542 61.300 -0.025 0.000 1.457 379 I CB -0.749 37.230 38.000 -0.036 0.000 1.092 379 I HN 0.473 nan 8.210 nan 0.000 0.434 380 E N 1.580 121.770 120.200 -0.016 0.000 2.047 380 E HA -0.128 4.332 4.350 0.183 0.000 0.191 380 E C 2.358 178.956 176.600 -0.003 0.000 0.987 380 E CA 1.420 57.815 56.400 -0.009 0.000 0.799 380 E CB -0.708 28.988 29.700 -0.007 0.000 0.752 380 E HN 0.569 nan 8.360 nan 0.000 0.449 381 A N -0.384 122.435 122.820 -0.003 0.000 1.873 381 A HA 0.173 4.603 4.320 0.183 0.000 0.215 381 A C 2.215 179.804 177.584 0.007 0.000 1.186 381 A CA 1.669 53.708 52.037 0.004 0.000 0.616 381 A CB -0.057 18.945 19.000 0.003 0.000 0.823 381 A HN 0.397 nan 8.150 nan 0.000 0.442 382 L N -1.898 119.327 121.223 0.004 0.000 2.513 382 L HA 0.341 4.791 4.340 0.183 0.000 0.222 382 L C 1.384 178.262 176.870 0.014 0.000 1.096 382 L CA 1.048 55.894 54.840 0.009 0.000 0.857 382 L CB -1.050 41.012 42.059 0.005 0.000 1.026 382 L HN 0.703 nan 8.230 nan 0.000 0.469 383 G N -0.320 108.486 108.800 0.010 0.000 2.660 383 G HA2 -0.293 3.777 3.960 0.183 0.000 0.215 383 G HA3 -0.293 3.777 3.960 0.183 0.000 0.215 383 G C 0.674 175.588 174.900 0.023 0.000 1.345 383 G CA 0.217 45.325 45.100 0.013 0.000 0.877 383 G HN 0.224 nan 8.290 nan 0.000 0.549 384 T N -3.270 111.303 114.554 0.032 0.000 3.037 384 T HA 0.247 4.707 4.350 0.183 0.000 0.251 384 T C 0.818 175.583 174.700 0.107 0.000 1.079 384 T CA 1.332 63.462 62.100 0.049 0.000 1.067 384 T CB 0.293 69.182 68.868 0.036 0.000 0.948 384 T HN 0.395 nan 8.240 nan 0.000 0.496 385 D N 2.673 123.140 120.400 0.111 0.000 2.688 385 D HA 0.346 5.096 4.640 0.183 0.000 0.228 385 D C 0.160 176.660 176.300 0.333 0.000 1.116 385 D CA -0.168 53.949 54.000 0.196 0.000 1.023 385 D CB -0.439 40.376 40.800 0.025 0.000 1.100 385 D HN 0.734 nan 8.370 nan 0.000 0.487 386 I N -3.338 117.442 120.570 0.350 0.000 3.264 386 I HA 0.595 4.875 4.170 0.183 0.000 0.315 386 I C -0.874 175.214 176.117 -0.048 0.000 1.154 386 I CA -1.225 60.212 61.300 0.229 0.000 0.962 386 I CB 2.018 40.066 38.000 0.079 0.000 1.265 386 I HN -0.375 nan 8.210 nan 0.000 0.463 387 V N 3.459 123.269 119.914 -0.173 0.000 2.417 387 V HA 0.465 4.695 4.120 0.183 0.000 0.291 387 V C -0.028 176.034 176.094 -0.052 0.000 1.024 387 V CA -0.452 61.714 62.300 -0.224 0.000 0.861 387 V CB 1.423 33.062 31.823 -0.306 0.000 0.985 387 V HN 0.464 nan 8.190 nan 0.000 0.436 388 L N 4.459 125.703 121.223 0.035 0.000 2.322 388 L HA 0.607 5.057 4.340 0.183 0.000 0.279 388 L C -0.076 176.881 176.870 0.146 0.000 1.036 388 L CA -0.270 54.607 54.840 0.062 0.000 0.807 388 L CB 1.478 43.566 42.059 0.049 0.000 1.226 388 L HN 0.525 nan 8.230 nan 0.000 0.433 389 Q N 3.497 123.360 119.800 0.104 0.000 2.340 389 Q HA 0.511 4.961 4.340 0.183 0.000 0.268 389 Q C -1.777 174.270 176.000 0.078 0.000 1.031 389 Q CA -0.755 55.122 55.803 0.124 0.000 0.804 389 Q CB 2.208 31.055 28.738 0.181 0.000 1.286 389 Q HN 0.462 nan 8.270 nan 0.000 0.448 390 L N 3.712 124.981 121.223 0.076 0.000 2.485 390 L HA 0.448 4.898 4.340 0.183 0.000 0.260 390 L C 0.719 177.606 176.870 0.028 0.000 0.998 390 L CA -0.166 54.702 54.840 0.047 0.000 0.883 390 L CB 1.749 43.854 42.059 0.076 0.000 1.196 390 L HN 0.815 nan 8.230 nan 0.000 0.443 391 G N 1.237 110.045 108.800 0.014 0.000 2.620 391 G HA2 0.155 4.225 3.960 0.183 0.000 0.200 391 G HA3 0.155 4.225 3.960 0.183 0.000 0.200 391 G C 1.294 176.201 174.900 0.010 0.000 1.710 391 G CA 0.512 45.624 45.100 0.019 0.000 0.919 391 G HN 0.670 nan 8.290 nan 0.000 0.455 392 G N 0.520 109.325 108.800 0.009 0.000 2.596 392 G HA2 -0.094 3.976 3.960 0.183 0.000 0.223 392 G HA3 -0.094 3.976 3.960 0.183 0.000 0.223 392 G C 1.601 176.480 174.900 -0.035 0.000 1.120 392 G CA 1.578 46.690 45.100 0.021 0.000 0.752 392 G HN 0.925 nan 8.290 nan 0.000 0.596 393 G N -1.504 107.167 108.800 -0.216 0.000 2.956 393 G HA2 0.255 4.325 3.960 0.183 0.000 0.207 393 G HA3 0.255 4.325 3.960 0.183 0.000 0.207 393 G C 1.312 176.089 174.900 -0.205 0.000 1.162 393 G CA 1.315 46.072 45.100 -0.572 0.000 0.796 393 G HN 0.415 nan 8.290 nan 0.000 0.527 394 T N 0.484 115.063 114.554 0.042 0.000 3.114 394 T HA 0.052 4.512 4.350 0.183 0.000 0.240 394 T C 1.578 176.419 174.700 0.236 0.000 0.983 394 T CA 0.494 62.695 62.100 0.168 0.000 1.151 394 T CB 0.056 69.011 68.868 0.144 0.000 0.974 394 T HN 0.222 nan 8.240 nan 0.000 0.442 395 L N 0.268 121.593 121.223 0.170 0.000 2.685 395 L HA 0.626 5.076 4.340 0.183 0.000 0.233 395 L C 1.393 178.383 176.870 0.200 0.000 1.173 395 L CA 0.081 55.009 54.840 0.147 0.000 0.961 395 L CB -0.643 41.450 42.059 0.056 0.000 1.217 395 L HN 0.161 nan 8.230 nan 0.000 0.478 396 G N -2.117 106.893 108.800 0.350 0.000 3.126 396 G HA2 -0.038 4.032 3.960 0.183 0.000 0.224 396 G HA3 -0.038 4.032 3.960 0.183 0.000 0.224 396 G C 0.311 175.404 174.900 0.322 0.000 1.142 396 G CA -0.235 45.103 45.100 0.397 0.000 0.759 396 G HN 0.476 nan 8.290 nan 0.000 0.550 397 H N 1.711 120.947 119.070 0.276 0.000 3.038 397 H HA 0.035 4.700 4.556 0.183 0.000 0.338 397 H C -1.314 173.953 175.328 -0.101 0.000 1.041 397 H CA -0.955 55.100 56.048 0.012 0.000 1.394 397 H CB 1.757 31.586 29.762 0.111 0.000 1.357 397 H HN -0.024 nan 8.280 nan 0.000 0.600 398 P HA -0.128 nan 4.420 nan 0.000 0.214 398 P C 0.532 177.909 177.300 0.129 0.000 1.163 398 P CA 1.372 64.458 63.100 -0.023 0.000 0.883 398 P CB 0.278 31.881 31.700 -0.161 0.000 0.788 399 D N -0.667 119.913 120.400 0.301 0.000 2.338 399 D HA 0.222 4.972 4.640 0.183 0.000 0.239 399 D C 1.233 177.526 176.300 -0.011 0.000 1.095 399 D CA 0.878 54.922 54.000 0.073 0.000 0.888 399 D CB -0.681 40.116 40.800 -0.005 0.000 0.899 399 D HN 0.188 nan 8.370 nan 0.000 0.525 400 G N 0.944 109.774 108.800 0.050 0.000 2.795 400 G HA2 -0.216 3.854 3.960 0.183 0.000 0.664 400 G HA3 -0.216 3.854 3.960 0.183 0.000 0.664 400 G C -2.030 172.857 174.900 -0.021 0.000 1.381 400 G CA -0.725 44.382 45.100 0.012 0.000 0.853 400 G HN -0.040 nan 8.290 nan 0.000 0.545 401 P HA -0.096 nan 4.420 nan 0.000 0.214 401 P C 2.399 179.664 177.300 -0.058 0.000 1.163 401 P CA 3.238 66.332 63.100 -0.009 0.000 0.889 401 P CB -0.148 31.535 31.700 -0.028 0.000 0.790 402 A N -0.233 122.535 122.820 -0.086 0.000 1.917 402 A HA -0.203 4.227 4.320 0.183 0.000 0.219 402 A C 2.330 179.835 177.584 -0.132 0.000 1.182 402 A CA 2.487 54.462 52.037 -0.103 0.000 0.633 402 A CB -1.660 17.281 19.000 -0.099 0.000 0.819 402 A HN 0.227 nan 8.150 nan 0.000 0.448 403 A N -0.762 121.929 122.820 -0.215 0.000 1.968 403 A HA 0.234 4.663 4.320 0.183 0.000 0.217 403 A C 2.385 179.709 177.584 -0.433 0.000 1.169 403 A CA 1.634 53.462 52.037 -0.348 0.000 0.638 403 A CB -1.270 17.433 19.000 -0.494 0.000 0.812 403 A HN 0.723 nan 8.150 nan 0.000 0.446 404 G N -0.067 108.515 108.800 -0.363 0.000 2.446 404 G HA2 -0.063 4.007 3.960 0.183 0.000 0.217 404 G HA3 -0.063 4.007 3.960 0.183 0.000 0.217 404 G C 1.764 176.717 174.900 0.088 0.000 1.168 404 G CA 1.581 46.708 45.100 0.045 0.000 0.771 404 G HN 0.764 nan 8.290 nan 0.000 0.551 405 A N 0.859 123.712 122.820 0.055 0.000 1.877 405 A HA -0.048 4.382 4.320 0.183 0.000 0.216 405 A C 2.454 180.068 177.584 0.050 0.000 1.186 405 A CA 1.731 53.847 52.037 0.132 0.000 0.620 405 A CB -0.446 18.602 19.000 0.080 0.000 0.822 405 A HN 0.362 nan 8.150 nan 0.000 0.443 406 R N -0.555 119.942 120.500 -0.004 0.000 2.105 406 R HA -0.114 4.336 4.340 0.183 0.000 0.239 406 R C 2.453 178.753 176.300 -0.001 0.000 1.135 406 R CA 1.185 57.281 56.100 -0.008 0.000 0.967 406 R CB -0.519 29.769 30.300 -0.020 0.000 0.861 406 R HN 0.534 nan 8.270 nan 0.000 0.442 407 A N 0.804 123.637 122.820 0.021 0.000 1.902 407 A HA -0.118 4.312 4.320 0.183 0.000 0.217 407 A C 2.387 179.960 177.584 -0.018 0.000 1.181 407 A CA 1.443 53.527 52.037 0.078 0.000 0.623 407 A CB -0.501 18.649 19.000 0.250 0.000 0.818 407 A HN 0.113 nan 8.150 nan 0.000 0.443 408 V N 0.167 120.009 119.914 -0.120 0.000 2.295 408 V HA -0.218 4.012 4.120 0.183 0.000 0.246 408 V C 2.689 178.547 176.094 -0.393 0.000 1.049 408 V CA 1.963 64.047 62.300 -0.360 0.000 1.024 408 V CB -0.804 30.539 31.823 -0.800 0.000 0.648 408 V HN 0.444 nan 8.190 nan 0.000 0.447 409 R N -0.112 120.203 120.500 -0.308 0.000 2.115 409 R HA -0.122 4.328 4.340 0.183 0.000 0.230 409 R C 2.267 178.491 176.300 -0.126 0.000 1.111 409 R CA 1.231 57.219 56.100 -0.186 0.000 0.976 409 R CB -0.529 29.734 30.300 -0.062 0.000 0.870 409 R HN 0.629 nan 8.270 nan 0.000 0.445 410 Q N 0.032 119.783 119.800 -0.083 0.000 1.993 410 Q HA -0.076 4.373 4.340 0.183 0.000 0.202 410 Q C 2.199 178.100 176.000 -0.166 0.000 0.984 410 Q CA 1.849 57.620 55.803 -0.053 0.000 0.837 410 Q CB -0.262 28.487 28.738 0.019 0.000 0.902 410 Q HN 0.344 nan 8.270 nan 0.000 0.423 411 A N 0.752 123.487 122.820 -0.142 0.000 1.948 411 A HA -0.226 4.204 4.320 0.183 0.000 0.220 411 A C 2.011 179.453 177.584 -0.236 0.000 1.177 411 A CA 1.461 53.394 52.037 -0.173 0.000 0.636 411 A CB -0.775 18.147 19.000 -0.130 0.000 0.815 411 A HN 0.372 nan 8.150 nan 0.000 0.449 412 I N -0.656 119.775 120.570 -0.231 0.000 2.286 412 I HA -0.185 4.095 4.170 0.183 0.000 0.245 412 I C 1.912 177.896 176.117 -0.220 0.000 1.104 412 I CA 1.265 62.441 61.300 -0.205 0.000 1.397 412 I CB -0.455 37.436 38.000 -0.183 0.000 1.072 412 I HN 0.264 nan 8.210 nan 0.000 0.417 413 D N 1.263 121.514 120.400 -0.249 0.000 2.104 413 D HA -0.177 4.573 4.640 0.183 0.000 0.194 413 D C 2.255 178.256 176.300 -0.498 0.000 0.994 413 D CA 1.675 55.512 54.000 -0.272 0.000 0.830 413 D CB -0.103 40.597 40.800 -0.167 0.000 0.959 413 D HN 0.333 nan 8.370 nan 0.000 0.452 414 A N 0.994 123.276 122.820 -0.897 0.000 1.883 414 A HA -0.182 4.248 4.320 0.183 0.000 0.217 414 A C 2.426 179.756 177.584 -0.423 0.000 1.186 414 A CA 1.185 52.611 52.037 -1.018 0.000 0.624 414 A CB -0.818 17.597 19.000 -0.975 0.000 0.822 414 A HN 0.221 nan 8.150 nan 0.000 0.444 415 I N -0.738 119.655 120.570 -0.295 0.000 2.226 415 I HA -0.271 4.009 4.170 0.183 0.000 0.245 415 I C 2.591 178.631 176.117 -0.130 0.000 1.100 415 I CA 1.127 62.326 61.300 -0.167 0.000 1.374 415 I CB -0.349 37.571 38.000 -0.133 0.000 1.057 415 I HN 0.282 nan 8.210 nan 0.000 0.413 416 M N -0.130 119.387 119.600 -0.138 0.000 2.159 416 M HA -0.216 4.374 4.480 0.183 0.000 0.263 416 M C 2.044 178.298 176.300 -0.077 0.000 1.063 416 M CA 1.783 57.030 55.300 -0.088 0.000 1.110 416 M CB -0.974 31.581 32.600 -0.075 0.000 1.374 416 M HN 0.329 nan 8.290 nan 0.000 0.411 417 Q N -0.680 119.052 119.800 -0.112 0.000 2.403 417 Q HA 0.176 4.626 4.340 0.183 0.000 0.203 417 Q C 0.777 176.748 176.000 -0.048 0.000 0.932 417 Q CA 0.317 56.080 55.803 -0.067 0.000 0.945 417 Q CB 0.204 28.907 28.738 -0.059 0.000 1.045 417 Q HN 0.719 nan 8.270 nan 0.000 0.511 418 G N 1.632 110.392 108.800 -0.067 0.000 2.295 418 G HA2 -0.256 3.814 3.960 0.183 0.000 0.287 418 G HA3 -0.256 3.814 3.960 0.183 0.000 0.287 418 G C -0.369 174.518 174.900 -0.020 0.000 1.055 418 G CA -0.015 45.062 45.100 -0.039 0.000 0.922 418 G HN 0.216 nan 8.290 nan 0.000 0.503 419 I N 1.159 121.703 120.570 -0.043 0.000 2.354 419 I HA 0.380 4.660 4.170 0.183 0.000 0.286 419 I C -1.805 174.322 176.117 0.017 0.000 1.007 419 I CA -2.678 58.636 61.300 0.023 0.000 1.167 419 I CB 1.603 39.683 38.000 0.133 0.000 1.320 419 I HN -0.148 nan 8.210 nan 0.000 0.458 420 P HA -0.095 nan 4.420 nan 0.000 0.265 420 P C 0.845 178.198 177.300 0.088 0.000 1.167 420 P CA -0.010 63.122 63.100 0.054 0.000 0.760 420 P CB 0.486 32.219 31.700 0.055 0.000 0.783 421 L N 2.561 123.845 121.223 0.100 0.000 2.191 421 L HA -0.165 4.285 4.340 0.183 0.000 0.212 421 L C 1.804 178.775 176.870 0.168 0.000 1.103 421 L CA 1.877 56.794 54.840 0.128 0.000 0.769 421 L CB -0.935 41.203 42.059 0.132 0.000 0.908 421 L HN 0.382 nan 8.230 nan 0.000 0.438 422 D N -0.954 119.538 120.400 0.152 0.000 2.117 422 D HA -0.186 4.564 4.640 0.183 0.000 0.198 422 D C 1.992 178.359 176.300 0.112 0.000 0.982 422 D CA 1.062 55.135 54.000 0.121 0.000 0.828 422 D CB 0.203 41.046 40.800 0.073 0.000 0.967 422 D HN 0.507 nan 8.370 nan 0.000 0.464 423 E N -0.148 120.122 120.200 0.116 0.000 1.998 423 E HA -0.240 4.220 4.350 0.183 0.000 0.196 423 E C 2.120 178.818 176.600 0.164 0.000 1.003 423 E CA 0.674 57.145 56.400 0.118 0.000 0.829 423 E CB -0.483 29.286 29.700 0.115 0.000 0.777 423 E HN 0.143 nan 8.360 nan 0.000 0.460 424 Y N 0.655 120.991 120.300 0.060 0.000 2.172 424 Y HA -0.347 4.313 4.550 0.184 0.000 0.280 424 Y C 2.131 178.134 175.900 0.172 0.000 1.209 424 Y CA 2.104 60.255 58.100 0.086 0.000 1.171 424 Y CB -0.529 37.920 38.460 -0.019 0.000 0.965 424 Y HN 0.305 nan 8.280 nan 0.000 0.520 425 A N -0.243 122.717 122.820 0.235 0.000 2.015 425 A HA -0.126 4.304 4.320 0.183 0.000 0.219 425 A C 2.300 179.954 177.584 0.117 0.000 1.163 425 A CA 1.925 54.074 52.037 0.186 0.000 0.646 425 A CB -1.101 17.991 19.000 0.154 0.000 0.806 425 A HN 0.458 nan 8.150 nan 0.000 0.448 426 K N -0.210 120.236 120.400 0.077 0.000 2.160 426 K HA -0.141 4.289 4.320 0.183 0.000 0.206 426 K C 1.558 178.146 176.600 -0.021 0.000 1.047 426 K CA 2.170 58.472 56.287 0.025 0.000 0.930 426 K CB -1.605 30.904 32.500 0.016 0.000 0.720 426 K HN 0.832 nan 8.250 nan 0.000 0.450 427 T N -2.300 112.224 114.554 -0.050 0.000 3.248 427 T HA 0.414 4.874 4.350 0.183 0.000 0.271 427 T C -0.517 173.867 174.700 -0.526 0.000 1.005 427 T CA -0.383 61.575 62.100 -0.238 0.000 0.902 427 T CB -0.480 68.214 68.868 -0.291 0.000 1.102 427 T HN 0.558 nan 8.240 nan 0.000 0.548 428 H N -0.376 118.636 119.070 -0.096 0.000 3.093 428 H HA 0.479 5.145 4.556 0.184 0.000 0.311 428 H C 1.085 176.413 175.328 0.001 0.000 1.294 428 H CA -0.338 55.677 56.048 -0.056 0.000 1.628 428 H CB 0.840 30.573 29.762 -0.049 0.000 1.874 428 H HN 0.099 nan 8.280 nan 0.000 0.574 429 K N 1.740 122.176 120.400 0.059 0.000 2.063 429 K HA -0.186 4.244 4.320 0.183 0.000 0.208 429 K C 1.636 178.299 176.600 0.104 0.000 1.048 429 K CA 2.162 58.482 56.287 0.055 0.000 0.928 429 K CB -0.300 32.210 32.500 0.017 0.000 0.713 429 K HN 0.593 nan 8.250 nan 0.000 0.442 430 E N 0.095 120.369 120.200 0.124 0.000 2.106 430 E HA -0.059 4.401 4.350 0.183 0.000 0.192 430 E C 1.981 178.756 176.600 0.293 0.000 0.984 430 E CA 0.939 57.452 56.400 0.187 0.000 0.806 430 E CB -0.192 29.546 29.700 0.064 0.000 0.750 430 E HN 0.357 nan 8.360 nan 0.000 0.458 431 L N 0.820 122.164 121.223 0.202 0.000 2.017 431 L HA -0.083 4.367 4.340 0.183 0.000 0.208 431 L C 2.065 179.011 176.870 0.127 0.000 1.073 431 L CA 2.205 57.147 54.840 0.170 0.000 0.745 431 L CB -1.060 41.099 42.059 0.166 0.000 0.894 431 L HN 0.123 nan 8.230 nan 0.000 0.432 432 A N -0.865 122.021 122.820 0.110 0.000 1.930 432 A HA -0.139 4.291 4.320 0.183 0.000 0.217 432 A C 2.263 179.846 177.584 -0.003 0.000 1.175 432 A CA 1.079 53.152 52.037 0.061 0.000 0.627 432 A CB -0.450 18.583 19.000 0.055 0.000 0.815 432 A HN 0.409 nan 8.150 nan 0.000 0.443 433 R N -0.458 120.044 120.500 0.004 0.000 2.235 433 R HA 0.053 4.503 4.340 0.183 0.000 0.213 433 R C 2.072 178.119 176.300 -0.422 0.000 1.059 433 R CA 1.135 57.172 56.100 -0.103 0.000 0.997 433 R CB -0.614 29.729 30.300 0.072 0.000 0.884 433 R HN 0.555 nan 8.270 nan 0.000 0.462 434 A N 0.561 123.122 122.820 -0.432 0.000 1.901 434 A HA 0.021 4.451 4.320 0.183 0.000 0.210 434 A C 2.154 179.600 177.584 -0.231 0.000 1.208 434 A CA 0.084 51.785 52.037 -0.560 0.000 0.644 434 A CB -0.444 18.488 19.000 -0.114 0.000 0.863 434 A HN 0.201 nan 8.150 nan 0.000 0.454 435 L N 0.217 121.416 121.223 -0.040 0.000 2.089 435 L HA -0.289 4.161 4.340 0.183 0.000 0.213 435 L C 2.505 179.352 176.870 -0.039 0.000 1.079 435 L CA 2.481 57.336 54.840 0.025 0.000 0.758 435 L CB -0.181 41.921 42.059 0.072 0.000 0.891 435 L HN 0.696 nan 8.230 nan 0.000 0.433 436 E N -0.318 119.809 120.200 -0.122 0.000 2.072 436 E HA -0.300 4.160 4.350 0.183 0.000 0.191 436 E C 2.210 178.668 176.600 -0.238 0.000 0.985 436 E CA 1.360 57.675 56.400 -0.143 0.000 0.801 436 E CB -0.090 29.524 29.700 -0.143 0.000 0.750 436 E HN 0.439 nan 8.360 nan 0.000 0.452 437 K N -0.929 119.198 120.400 -0.455 0.000 2.228 437 K HA -0.085 4.345 4.320 0.183 0.000 0.202 437 K C 1.038 177.276 176.600 -0.603 0.000 1.051 437 K CA 1.076 56.958 56.287 -0.675 0.000 0.960 437 K CB 0.166 31.949 32.500 -1.194 0.000 0.743 437 K HN 0.307 nan 8.250 nan 0.000 0.458 438 W N -0.296 120.854 121.300 -0.250 0.000 2.974 438 W HA 0.259 5.031 4.660 0.185 0.000 0.250 438 W C 1.137 177.516 176.519 -0.234 0.000 1.074 438 W CA 0.487 57.612 57.345 -0.367 0.000 1.410 438 W CB -0.331 28.609 29.460 -0.867 0.000 0.846 438 W HN 0.330 nan 8.180 nan 0.000 0.680 439 G N 1.737 110.588 108.800 0.085 0.000 2.596 439 G HA2 -0.362 3.708 3.960 0.183 0.000 0.304 439 G HA3 -0.362 3.708 3.960 0.183 0.000 0.304 439 G C 0.020 175.106 174.900 0.309 0.000 1.189 439 G CA 1.368 46.600 45.100 0.219 0.000 0.986 439 G HN 0.396 nan 8.290 nan 0.000 0.548 440 H N 0.133 119.317 119.070 0.189 0.000 2.510 440 H HA 0.624 5.289 4.556 0.183 0.000 0.266 440 H C 1.077 176.523 175.328 0.196 0.000 1.146 440 H CA 0.464 56.643 56.048 0.218 0.000 0.993 440 H CB -0.138 29.690 29.762 0.111 0.000 1.727 440 H HN 0.852 nan 8.280 nan 0.000 0.590 441 V N 0.622 120.729 119.914 0.323 0.000 2.811 441 V HA 0.332 4.562 4.120 0.183 0.000 0.302 441 V C 0.657 176.888 176.094 0.227 0.000 1.063 441 V CA 0.115 62.553 62.300 0.230 0.000 1.088 441 V CB 0.722 32.652 31.823 0.179 0.000 0.982 441 V HN 0.320 nan 8.190 nan 0.000 0.485 442 T N 6.592 121.219 114.554 0.122 0.000 2.770 442 T HA 0.554 5.014 4.350 0.183 0.000 0.297 442 T C -2.332 172.405 174.700 0.062 0.000 0.997 442 T CA -0.751 61.389 62.100 0.067 0.000 0.949 442 T CB 0.804 69.691 68.868 0.032 0.000 0.941 442 T HN 0.826 nan 8.240 nan 0.000 0.457 443 P HA 0.466 nan 4.420 nan 0.000 0.272 443 P C -0.753 176.566 177.300 0.033 0.000 1.223 443 P CA -0.385 62.744 63.100 0.048 0.000 0.784 443 P CB 0.671 32.391 31.700 0.033 0.000 0.923 444 V N 0.000 119.935 119.914 0.035 0.000 2.409 444 V HA 0.000 4.230 4.120 0.183 0.000 0.244 444 V CA 0.000 62.317 62.300 0.028 0.000 1.235 444 V CB 0.000 31.839 31.823 0.027 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556