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 3kdo_1_D 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 DITLGFVDLL 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 0.000 176.068 176.117 -0.081 0.000 1.063 8 I CA 0.000 61.215 61.300 -0.143 0.000 1.566 8 I CB 0.000 37.912 38.000 -0.146 0.000 1.214 9 Y N 1.890 122.319 120.300 0.215 0.000 2.481 9 Y HA 0.188 4.738 4.550 0.001 0.000 0.258 9 Y C 2.192 178.280 175.900 0.314 0.000 1.103 9 Y CA 0.607 58.889 58.100 0.304 0.000 1.287 9 Y CB -0.354 38.218 38.460 0.188 0.000 1.108 9 Y HN 0.743 nan 8.280 nan 0.000 0.529 10 D N -0.731 119.864 120.400 0.324 0.000 2.280 10 D HA -0.332 4.309 4.640 0.001 0.000 0.206 10 D C 1.695 178.106 176.300 0.185 0.000 0.988 10 D CA 1.286 55.415 54.000 0.214 0.000 0.886 10 D CB -1.054 39.827 40.800 0.135 0.000 0.914 10 D HN 0.502 nan 8.370 nan 0.000 0.473 11 Y N -0.011 120.336 120.300 0.079 0.000 2.421 11 Y HA -0.134 4.417 4.550 0.001 0.000 0.292 11 Y C 0.865 176.643 175.900 -0.204 0.000 1.136 11 Y CA 0.915 58.961 58.100 -0.089 0.000 1.255 11 Y CB -0.173 38.186 38.460 -0.169 0.000 0.991 11 Y HN -0.021 nan 8.280 nan 0.000 0.552 12 Y N -0.495 119.823 120.300 0.031 0.000 2.461 12 Y HA 0.268 4.819 4.550 0.001 0.000 0.277 12 Y C -0.080 175.766 175.900 -0.089 0.000 1.182 12 Y CA -0.298 57.748 58.100 -0.091 0.000 1.276 12 Y CB 0.199 38.684 38.460 0.041 0.000 1.087 12 Y HN -0.209 nan 8.280 nan 0.000 0.519 13 V N 0.984 120.923 119.914 0.040 0.000 2.384 13 V HA 0.287 4.407 4.120 0.001 0.000 0.287 13 V C -0.847 175.252 176.094 0.008 0.000 1.020 13 V CA -0.659 61.690 62.300 0.082 0.000 0.850 13 V CB 1.687 33.574 31.823 0.107 0.000 0.987 13 V HN 0.036 nan 8.190 nan 0.000 0.436 14 D N 3.677 124.117 120.400 0.066 0.000 2.381 14 D HA 0.265 4.905 4.640 0.001 0.000 0.245 14 D C 0.778 177.189 176.300 0.185 0.000 1.297 14 D CA -0.473 53.566 54.000 0.066 0.000 0.931 14 D CB 1.185 41.986 40.800 0.001 0.000 1.334 14 D HN 0.442 nan 8.370 nan 0.000 0.535 15 K N 0.717 121.210 120.400 0.154 0.000 2.515 15 K HA 0.038 4.359 4.320 0.001 0.000 0.196 15 K C 1.616 178.328 176.600 0.186 0.000 1.038 15 K CA 0.749 57.155 56.287 0.199 0.000 0.967 15 K CB 0.418 32.968 32.500 0.084 0.000 0.780 15 K HN 0.330 nan 8.250 nan 0.000 0.483 16 G N 0.241 109.129 108.800 0.148 0.000 2.838 16 G HA2 -0.144 3.816 3.960 0.001 0.000 0.210 16 G HA3 -0.144 3.816 3.960 0.001 0.000 0.210 16 G C 0.025 174.998 174.900 0.120 0.000 1.153 16 G CA -0.273 44.894 45.100 0.110 0.000 0.778 16 G HN 0.214 nan 8.290 nan 0.000 0.539 17 Y N 1.852 122.181 120.300 0.049 0.000 2.442 17 Y HA 0.406 4.957 4.550 0.001 0.000 0.330 17 Y C 0.213 176.068 175.900 -0.076 0.000 1.129 17 Y CA -0.024 58.065 58.100 -0.019 0.000 1.365 17 Y CB 0.518 38.954 38.460 -0.040 0.000 1.233 17 Y HN 0.101 nan 8.280 nan 0.000 0.529 18 E N 7.950 127.693 120.200 -0.762 0.000 2.102 18 E HA 0.388 4.739 4.350 0.001 0.000 0.263 18 E C -2.928 173.140 176.600 -0.886 0.000 0.894 18 E CA -2.398 53.640 56.400 -0.604 0.000 0.746 18 E CB 0.234 29.735 29.700 -0.332 0.000 1.129 18 E HN 0.551 nan 8.360 nan 0.000 0.416 19 P HA 0.122 nan 4.420 nan 0.000 0.269 19 P C 0.013 177.178 177.300 -0.224 0.000 1.209 19 P CA -0.066 62.798 63.100 -0.393 0.000 0.776 19 P CB 1.360 32.815 31.700 -0.408 0.000 0.876 20 S N 1.399 117.066 115.700 -0.055 0.000 2.489 20 S HA 0.127 4.597 4.470 0.001 0.000 0.277 20 S C 1.199 175.851 174.600 0.086 0.000 1.230 20 S CA -0.582 57.625 58.200 0.012 0.000 1.053 20 S CB 0.136 63.382 63.200 0.077 0.000 0.955 20 S HN 0.265 nan 8.310 nan 0.000 0.488 21 K N 3.020 123.461 120.400 0.068 0.000 2.148 21 K HA 0.007 4.328 4.320 0.001 0.000 0.204 21 K C 1.360 178.122 176.600 0.271 0.000 1.050 21 K CA 0.911 57.282 56.287 0.141 0.000 0.942 21 K CB 0.053 32.611 32.500 0.096 0.000 0.724 21 K HN 0.437 nan 8.250 nan 0.000 0.446 22 K N 0.212 120.725 120.400 0.189 0.000 2.356 22 K HA 0.074 4.395 4.320 0.001 0.000 0.195 22 K C 1.496 178.213 176.600 0.195 0.000 1.037 22 K CA 0.653 57.036 56.287 0.161 0.000 1.014 22 K CB 0.484 33.047 32.500 0.106 0.000 0.815 22 K HN 0.124 nan 8.250 nan 0.000 0.507 23 R N -0.012 120.652 120.500 0.273 0.000 2.453 23 R HA 0.145 4.486 4.340 0.001 0.000 0.233 23 R C -0.361 176.209 176.300 0.451 0.000 0.895 23 R CA -0.086 56.274 56.100 0.432 0.000 1.028 23 R CB 0.839 31.339 30.300 0.333 0.000 1.255 23 R HN -0.022 nan 8.270 nan 0.000 0.571 24 D N 0.800 121.418 120.400 0.363 0.000 2.217 24 D HA 0.268 4.909 4.640 0.001 0.000 0.243 24 D C -0.553 176.008 176.300 0.435 0.000 1.054 24 D CA -0.446 53.772 54.000 0.364 0.000 0.838 24 D CB 1.931 42.904 40.800 0.288 0.000 1.162 24 D HN -0.147 nan 8.370 nan 0.000 0.472 25 I N 2.304 123.128 120.570 0.424 0.000 2.428 25 I HA 0.236 4.407 4.170 0.001 0.000 0.289 25 I C 0.247 176.683 176.117 0.532 0.000 1.019 25 I CA -0.134 61.419 61.300 0.422 0.000 1.351 25 I CB 0.764 38.897 38.000 0.221 0.000 1.412 25 I HN 0.145 nan 8.210 nan 0.000 0.513 26 I N 5.790 126.682 120.570 0.538 0.000 2.418 26 I HA 0.593 4.764 4.170 0.001 0.000 0.287 26 I C -0.200 176.126 176.117 0.349 0.000 1.008 26 I CA -0.674 60.907 61.300 0.469 0.000 1.104 26 I CB 1.668 39.901 38.000 0.390 0.000 1.264 26 I HN 0.601 nan 8.210 nan 0.000 0.438 27 A N 6.532 129.552 122.820 0.334 0.000 2.288 27 A HA 0.729 5.050 4.320 0.001 0.000 0.320 27 A C -0.544 176.996 177.584 -0.074 0.000 1.217 27 A CA -0.491 51.575 52.037 0.048 0.000 0.840 27 A CB 1.048 20.061 19.000 0.020 0.000 1.179 27 A HN 0.462 nan 8.150 nan 0.000 0.504 28 V N 3.227 123.016 119.914 -0.209 0.000 2.350 28 V HA 0.404 4.525 4.120 0.001 0.000 0.276 28 V C -0.932 174.998 176.094 -0.272 0.000 1.028 28 V CA -0.035 62.178 62.300 -0.144 0.000 0.860 28 V CB 0.167 31.959 31.823 -0.051 0.000 0.990 28 V HN 0.683 nan 8.190 nan 0.000 0.453 29 F N 3.491 123.457 119.950 0.027 0.000 2.458 29 F HA 0.561 5.089 4.527 0.001 0.000 0.336 29 F C 0.520 176.367 175.800 0.078 0.000 1.114 29 F CA -0.744 57.283 58.000 0.045 0.000 0.987 29 F CB 1.644 40.643 39.000 -0.003 0.000 1.130 29 F HN 0.332 nan 8.300 nan 0.000 0.458 30 R N 3.118 123.806 120.500 0.313 0.000 2.210 30 R HA 0.548 4.889 4.340 0.001 0.000 0.338 30 R C -1.642 174.848 176.300 0.316 0.000 1.062 30 R CA -0.190 56.090 56.100 0.300 0.000 0.902 30 R CB 0.314 30.782 30.300 0.280 0.000 1.050 30 R HN 0.532 nan 8.270 nan 0.000 0.461 31 V N 4.332 124.422 119.914 0.293 0.000 2.370 31 V HA 0.288 4.408 4.120 0.001 0.000 0.283 31 V C -0.154 176.109 176.094 0.282 0.000 1.023 31 V CA -0.635 61.806 62.300 0.236 0.000 0.857 31 V CB 1.844 33.745 31.823 0.130 0.000 0.985 31 V HN 0.756 nan 8.190 nan 0.000 0.443 32 T N 7.517 122.219 114.554 0.246 0.000 2.874 32 T HA 0.376 4.727 4.350 0.001 0.000 0.321 32 T C -2.603 172.190 174.700 0.156 0.000 1.075 32 T CA -1.242 60.993 62.100 0.225 0.000 0.966 32 T CB 1.343 70.328 68.868 0.195 0.000 1.001 32 T HN 0.403 nan 8.240 nan 0.000 0.476 33 P HA 0.299 nan 4.420 nan 0.000 0.269 33 P C -0.513 176.866 177.300 0.132 0.000 1.215 33 P CA -0.409 62.759 63.100 0.112 0.000 0.780 33 P CB 0.461 32.240 31.700 0.131 0.000 0.898 34 A N 1.656 124.557 122.820 0.134 0.000 2.351 34 A HA 0.146 4.467 4.320 0.001 0.000 0.257 34 A C 0.397 178.137 177.584 0.259 0.000 1.087 34 A CA -0.499 51.642 52.037 0.173 0.000 0.798 34 A CB -0.306 18.784 19.000 0.149 0.000 1.033 34 A HN 0.617 nan 8.150 nan 0.000 0.488 35 E N 0.275 120.573 120.200 0.163 0.000 2.708 35 E HA 0.183 4.533 4.350 0.001 0.000 0.260 35 E C 1.209 177.852 176.600 0.072 0.000 0.937 35 E CA 1.312 57.776 56.400 0.107 0.000 0.953 35 E CB -0.045 29.693 29.700 0.063 0.000 0.915 35 E HN 1.520 nan 8.360 nan 0.000 0.487 36 G N 3.298 112.087 108.800 -0.019 0.000 2.194 36 G HA2 -0.278 3.683 3.960 0.001 0.000 0.236 36 G HA3 -0.278 3.683 3.960 0.001 0.000 0.236 36 G C -0.620 174.047 174.900 -0.387 0.000 0.987 36 G CA 0.245 45.215 45.100 -0.216 0.000 0.635 36 G HN 0.520 nan 8.290 nan 0.000 0.520 37 Y N 1.333 121.650 120.300 0.028 0.000 2.429 37 Y HA 0.618 5.169 4.550 0.001 0.000 0.342 37 Y C 0.987 176.890 175.900 0.005 0.000 1.004 37 Y CA -0.148 57.965 58.100 0.021 0.000 1.075 37 Y CB 1.814 40.289 38.460 0.024 0.000 1.214 37 Y HN 0.283 nan 8.280 nan 0.000 0.455 38 T N -0.744 113.885 114.554 0.126 0.000 2.849 38 T HA 0.163 4.514 4.350 0.001 0.000 0.284 38 T C 1.064 175.736 174.700 -0.047 0.000 1.004 38 T CA -0.532 61.574 62.100 0.010 0.000 1.021 38 T CB 0.890 69.734 68.868 -0.039 0.000 1.013 38 T HN 0.625 nan 8.240 nan 0.000 0.527 39 I N 1.147 121.572 120.570 -0.241 0.000 2.208 39 I HA -0.092 4.078 4.170 0.001 0.000 0.245 39 I C 2.116 178.170 176.117 -0.106 0.000 1.097 39 I CA 1.670 62.770 61.300 -0.334 0.000 1.363 39 I CB -0.825 36.574 38.000 -1.003 0.000 1.051 39 I HN 0.833 nan 8.210 nan 0.000 0.413 40 E N 0.143 120.255 120.200 -0.147 0.000 2.077 40 E HA -0.241 4.110 4.350 0.001 0.000 0.193 40 E C 2.221 178.847 176.600 0.044 0.000 0.989 40 E CA 1.458 57.831 56.400 -0.045 0.000 0.800 40 E CB -0.353 29.249 29.700 -0.163 0.000 0.746 40 E HN 0.618 nan 8.360 nan 0.000 0.452 41 Q N -0.174 119.658 119.800 0.052 0.000 2.124 41 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 41 Q C 2.128 178.138 176.000 0.017 0.000 0.977 41 Q CA 1.376 57.252 55.803 0.121 0.000 0.850 41 Q CB -0.137 28.743 28.738 0.236 0.000 0.901 41 Q HN 0.319 nan 8.270 nan 0.000 0.429 42 A N 0.746 123.551 122.820 -0.024 0.000 1.898 42 A HA 0.047 4.368 4.320 0.001 0.000 0.214 42 A C 2.253 179.749 177.584 -0.147 0.000 1.183 42 A CA 1.183 53.151 52.037 -0.115 0.000 0.622 42 A CB -0.611 18.349 19.000 -0.068 0.000 0.824 42 A HN 0.360 nan 8.150 nan 0.000 0.444 43 A N -0.274 122.512 122.820 -0.058 0.000 1.930 43 A HA 0.144 4.465 4.320 0.001 0.000 0.217 43 A C 2.367 179.899 177.584 -0.086 0.000 1.175 43 A CA 1.864 53.858 52.037 -0.071 0.000 0.627 43 A CB -1.329 17.711 19.000 0.066 0.000 0.815 43 A HN 0.678 nan 8.150 nan 0.000 0.443 44 G N -0.406 108.388 108.800 -0.010 0.000 2.421 44 G HA2 -0.011 3.950 3.960 0.001 0.000 0.216 44 G HA3 -0.011 3.950 3.960 0.001 0.000 0.216 44 G C 1.764 176.530 174.900 -0.223 0.000 1.171 44 G CA 1.513 46.638 45.100 0.042 0.000 0.775 44 G HN 0.779 nan 8.290 nan 0.000 0.543 45 A N 0.159 122.650 122.820 -0.548 0.000 1.877 45 A HA 0.044 4.365 4.320 0.001 0.000 0.216 45 A C 2.626 179.856 177.584 -0.590 0.000 1.186 45 A CA 1.939 53.348 52.037 -1.047 0.000 0.620 45 A CB -0.782 17.635 19.000 -0.971 0.000 0.822 45 A HN 0.271 nan 8.150 nan 0.000 0.443 46 V N -0.085 119.561 119.914 -0.446 0.000 2.287 46 V HA -0.294 3.827 4.120 0.001 0.000 0.248 46 V C 3.062 178.940 176.094 -0.359 0.000 1.053 46 V CA 2.153 64.190 62.300 -0.438 0.000 1.027 46 V CB -1.283 30.212 31.823 -0.547 0.000 0.646 46 V HN 0.635 nan 8.190 nan 0.000 0.447 47 A N -0.269 122.368 122.820 -0.305 0.000 1.898 47 A HA -0.069 4.251 4.320 0.001 0.000 0.216 47 A C 2.411 179.728 177.584 -0.445 0.000 1.181 47 A CA 2.041 53.928 52.037 -0.249 0.000 0.620 47 A CB -0.750 18.162 19.000 -0.146 0.000 0.819 47 A HN 0.572 nan 8.150 nan 0.000 0.442 48 A N -0.260 122.132 122.820 -0.714 0.000 1.873 48 A HA -0.130 4.190 4.320 0.001 0.000 0.215 48 A C 1.966 179.317 177.584 -0.388 0.000 1.186 48 A CA 2.064 53.496 52.037 -1.008 0.000 0.616 48 A CB -0.463 18.184 19.000 -0.588 0.000 0.823 48 A HN 0.496 nan 8.150 nan 0.000 0.442 49 E N 0.687 120.731 120.200 -0.260 0.000 2.347 49 E HA -0.092 4.258 4.350 0.001 0.000 0.196 49 E C 1.822 178.371 176.600 -0.085 0.000 1.008 49 E CA 1.421 57.746 56.400 -0.126 0.000 0.852 49 E CB -0.263 29.352 29.700 -0.142 0.000 0.783 49 E HN 0.640 nan 8.360 nan 0.000 0.505 50 S N -1.675 113.977 115.700 -0.080 0.000 2.556 50 S HA 0.139 4.610 4.470 0.001 0.000 0.216 50 S C 1.363 176.039 174.600 0.127 0.000 0.970 50 S CA 0.294 58.517 58.200 0.038 0.000 0.912 50 S CB 0.147 63.414 63.200 0.112 0.000 0.790 50 S HN 0.249 nan 8.310 nan 0.000 0.504 51 S N 1.936 117.661 115.700 0.041 0.000 3.385 51 S HA 0.231 4.701 4.470 0.001 0.000 0.176 51 S C 1.285 175.869 174.600 -0.028 0.000 0.851 51 S CA 0.582 58.797 58.200 0.026 0.000 1.039 51 S CB -0.230 62.998 63.200 0.046 0.000 1.241 51 S HN 0.510 nan 8.310 nan 0.000 0.859 52 T N -0.761 113.790 114.554 -0.004 0.000 3.084 52 T HA 0.513 4.864 4.350 0.001 0.000 0.270 52 T C 0.819 175.698 174.700 0.297 0.000 1.008 52 T CA 0.215 62.377 62.100 0.102 0.000 0.900 52 T CB -0.001 68.833 68.868 -0.057 0.000 1.084 52 T HN 0.703 nan 8.240 nan 0.000 0.538 53 G N 0.165 109.055 108.800 0.149 0.000 2.543 53 G HA2 0.672 4.633 3.960 0.001 0.000 0.290 53 G HA3 0.672 4.633 3.960 0.001 0.000 0.290 53 G C -0.050 174.970 174.900 0.200 0.000 1.310 53 G CA 0.133 45.374 45.100 0.235 0.000 1.025 53 G HN 0.717 nan 8.290 nan 0.000 0.502 54 T N -2.047 112.649 114.554 0.236 0.000 2.598 54 T HA 0.503 4.854 4.350 0.001 0.000 0.289 54 T C 0.501 175.373 174.700 0.286 0.000 1.056 54 T CA 0.016 62.233 62.100 0.195 0.000 1.088 54 T CB 0.449 69.331 68.868 0.023 0.000 1.519 54 T HN 0.942 nan 8.240 nan 0.000 0.488 55 W N 0.529 121.897 121.300 0.113 0.000 3.058 55 W HA 0.462 5.123 4.660 0.001 0.000 0.306 55 W C -0.089 176.400 176.519 -0.051 0.000 1.188 55 W CA 0.789 58.179 57.345 0.074 0.000 1.651 55 W CB -0.283 29.245 29.460 0.114 0.000 1.051 55 W HN 0.771 nan 8.180 nan 0.000 0.592 56 T N 0.917 115.047 114.554 -0.706 0.000 2.896 56 T HA 0.516 4.867 4.350 0.001 0.000 0.297 56 T C 0.148 174.589 174.700 -0.432 0.000 1.108 56 T CA 0.312 61.988 62.100 -0.706 0.000 1.004 56 T CB 1.245 69.322 68.868 -1.318 0.000 1.159 56 T HN 0.137 nan 8.240 nan 0.000 0.499 57 T N 1.626 116.001 114.554 -0.298 0.000 2.906 57 T HA 0.565 4.916 4.350 0.001 0.000 0.320 57 T C 0.300 174.882 174.700 -0.198 0.000 1.088 57 T CA 0.710 62.685 62.100 -0.207 0.000 1.120 57 T CB -0.377 68.396 68.868 -0.157 0.000 1.000 57 T HN 1.254 nan 8.240 nan 0.000 0.550 58 L N -0.276 120.862 121.223 -0.141 0.000 2.350 58 L HA 0.932 5.273 4.340 0.001 0.000 0.260 58 L C 0.222 177.076 176.870 -0.026 0.000 1.015 58 L CA -1.224 53.577 54.840 -0.065 0.000 0.821 58 L CB 0.034 42.097 42.059 0.007 0.000 1.370 58 L HN 1.493 nan 8.230 nan 0.000 0.416 59 Y N 0.242 120.574 120.300 0.055 0.000 2.336 59 Y HA 0.643 5.194 4.550 0.001 0.000 0.331 59 Y C -1.901 174.070 175.900 0.117 0.000 1.211 59 Y CA -2.282 55.851 58.100 0.056 0.000 1.346 59 Y CB 0.010 38.506 38.460 0.060 0.000 1.271 59 Y HN 0.749 nan 8.280 nan 0.000 0.538 60 P HA 0.118 nan 4.420 nan 0.000 0.280 60 P C -0.049 177.109 177.300 -0.236 0.000 1.386 60 P CA 0.178 63.025 63.100 -0.422 0.000 0.899 60 P CB -0.390 31.067 31.700 -0.404 0.000 1.098 61 W N 4.256 125.369 121.300 -0.312 0.000 2.467 61 W HA 0.255 4.916 4.660 0.001 0.000 0.369 61 W C -1.350 175.165 176.519 -0.007 0.000 0.938 61 W CA -0.801 56.483 57.345 -0.100 0.000 1.845 61 W CB -0.899 28.567 29.460 0.010 0.000 1.167 61 W HN 0.191 nan 8.180 nan 0.000 0.558 62 Y N -1.533 118.461 120.300 -0.510 0.000 2.597 62 Y HA 0.551 5.102 4.550 0.001 0.000 0.340 62 Y C -0.294 175.425 175.900 -0.302 0.000 1.097 62 Y CA -2.196 55.589 58.100 -0.525 0.000 1.037 62 Y CB 0.436 38.345 38.460 -0.919 0.000 1.305 62 Y HN -0.029 nan 8.280 nan 0.000 0.463 63 E N 2.007 122.185 120.200 -0.037 0.000 2.238 63 E HA -0.036 4.314 4.350 0.001 0.000 0.264 63 E C 0.534 177.176 176.600 0.071 0.000 1.136 63 E CA 0.040 56.422 56.400 -0.030 0.000 0.929 63 E CB 0.950 30.655 29.700 0.009 0.000 1.010 63 E HN 0.825 nan 8.360 nan 0.000 0.440 64 Q N 3.425 123.187 119.800 -0.063 0.000 2.152 64 Q HA -0.259 4.082 4.340 0.001 0.000 0.206 64 Q C 1.107 177.228 176.000 0.201 0.000 0.985 64 Q CA 2.219 58.055 55.803 0.055 0.000 0.863 64 Q CB 0.171 28.854 28.738 -0.092 0.000 0.904 64 Q HN 0.610 nan 8.270 nan 0.000 0.422 65 E N -0.442 119.818 120.200 0.100 0.000 2.085 65 E HA -0.192 4.158 4.350 0.001 0.000 0.194 65 E C 1.855 178.517 176.600 0.103 0.000 0.994 65 E CA 1.337 57.791 56.400 0.090 0.000 0.801 65 E CB -0.219 29.506 29.700 0.043 0.000 0.743 65 E HN 0.281 nan 8.360 nan 0.000 0.453 66 R N -0.655 119.909 120.500 0.106 0.000 2.070 66 R HA -0.173 4.168 4.340 0.001 0.000 0.233 66 R C 2.174 178.523 176.300 0.083 0.000 1.137 66 R CA 1.657 57.803 56.100 0.077 0.000 0.945 66 R CB -0.591 29.745 30.300 0.060 0.000 0.845 66 R HN 0.339 nan 8.270 nan 0.000 0.430 67 W N 1.132 122.410 121.300 -0.036 0.000 2.302 67 W HA -0.294 4.367 4.660 0.001 0.000 0.320 67 W C 2.046 178.536 176.519 -0.049 0.000 1.241 67 W CA 2.683 59.977 57.345 -0.085 0.000 1.264 67 W CB -0.547 28.874 29.460 -0.064 0.000 1.154 67 W HN 0.248 nan 8.180 nan 0.000 0.483 68 A N -0.329 122.536 122.820 0.074 0.000 1.933 68 A HA -0.250 4.071 4.320 0.001 0.000 0.218 68 A C 1.677 179.151 177.584 -0.183 0.000 1.175 68 A CA 2.218 54.165 52.037 -0.150 0.000 0.628 68 A CB -1.256 17.831 19.000 0.145 0.000 0.814 68 A HN 0.445 nan 8.150 nan 0.000 0.444 69 D N -0.440 119.904 120.400 -0.093 0.000 2.218 69 D HA -0.069 4.572 4.640 0.001 0.000 0.204 69 D C 1.479 177.671 176.300 -0.179 0.000 0.976 69 D CA 0.945 54.901 54.000 -0.073 0.000 0.853 69 D CB -0.110 40.701 40.800 0.017 0.000 0.939 69 D HN 0.450 nan 8.370 nan 0.000 0.481 70 L N -0.379 120.671 121.223 -0.289 0.000 2.640 70 L HA 0.237 4.578 4.340 0.001 0.000 0.230 70 L C 0.570 177.222 176.870 -0.364 0.000 1.123 70 L CA -0.226 54.381 54.840 -0.389 0.000 0.900 70 L CB 0.267 42.092 42.059 -0.390 0.000 1.146 70 L HN -0.161 nan 8.230 nan 0.000 0.484 71 S N 0.987 116.457 115.700 -0.384 0.000 2.564 71 S HA 0.487 4.958 4.470 0.001 0.000 0.278 71 S C 0.484 174.954 174.600 -0.217 0.000 1.333 71 S CA -0.573 57.454 58.200 -0.288 0.000 1.048 71 S CB 1.447 64.420 63.200 -0.378 0.000 0.900 71 S HN 0.278 nan 8.310 nan 0.000 0.505 72 A N 3.118 125.865 122.820 -0.123 0.000 2.287 72 A HA 0.650 4.971 4.320 0.001 0.000 0.273 72 A C -0.248 177.186 177.584 -0.250 0.000 1.091 72 A CA -0.534 51.299 52.037 -0.341 0.000 0.817 72 A CB 0.396 18.985 19.000 -0.685 0.000 1.069 72 A HN 0.596 nan 8.150 nan 0.000 0.492 73 K N 0.629 120.818 120.400 -0.352 0.000 2.541 73 K HA 0.519 4.839 4.320 0.001 0.000 0.250 73 K C -0.857 175.712 176.600 -0.052 0.000 0.950 73 K CA -0.299 55.849 56.287 -0.231 0.000 0.805 73 K CB 1.714 33.953 32.500 -0.435 0.000 1.166 73 K HN 0.784 nan 8.250 nan 0.000 0.430 74 A N 3.328 126.154 122.820 0.011 0.000 2.395 74 A HA 0.287 4.607 4.320 0.001 0.000 0.286 74 A C 0.271 177.966 177.584 0.185 0.000 1.193 74 A CA -0.030 52.017 52.037 0.016 0.000 0.852 74 A CB -0.481 18.508 19.000 -0.018 0.000 1.118 74 A HN 0.811 nan 8.150 nan 0.000 0.524 75 Y N 0.082 120.425 120.300 0.071 0.000 2.426 75 Y HA 0.416 4.967 4.550 0.001 0.000 0.249 75 Y C 0.037 176.074 175.900 0.229 0.000 1.103 75 Y CA -0.356 57.859 58.100 0.191 0.000 1.256 75 Y CB 0.637 39.232 38.460 0.224 0.000 1.208 75 Y HN 0.457 nan 8.280 nan 0.000 0.519 76 D N 0.762 120.897 120.400 -0.441 0.000 2.863 76 D HA 0.291 4.931 4.640 0.001 0.000 0.245 76 D C -1.894 174.272 176.300 -0.222 0.000 1.211 76 D CA -0.410 53.450 54.000 -0.232 0.000 0.888 76 D CB 1.567 42.081 40.800 -0.477 0.000 1.483 76 D HN 0.091 nan 8.370 nan 0.000 0.533 77 F N 2.214 122.186 119.950 0.036 0.000 2.493 77 F HA 0.280 4.808 4.527 0.001 0.000 0.329 77 F C -0.069 175.922 175.800 0.320 0.000 1.126 77 F CA -0.953 57.154 58.000 0.178 0.000 0.937 77 F CB 1.810 40.891 39.000 0.134 0.000 1.146 77 F HN 0.358 nan 8.300 nan 0.000 0.442 78 H N 2.020 121.312 119.070 0.371 0.000 2.727 78 H HA 0.242 4.798 4.556 0.001 0.000 0.330 78 H C -1.155 174.194 175.328 0.035 0.000 0.986 78 H CA -0.836 55.319 56.048 0.179 0.000 1.251 78 H CB 1.018 30.777 29.762 -0.005 0.000 1.493 78 H HN 0.482 nan 8.280 nan 0.000 0.515 79 D N 4.933 124.825 120.400 -0.847 0.000 2.371 79 D HA -0.027 4.614 4.640 0.001 0.000 0.256 79 D C 0.807 176.444 176.300 -1.104 0.000 1.193 79 D CA -0.079 52.978 54.000 -1.572 0.000 0.881 79 D CB 0.818 40.617 40.800 -1.669 0.000 1.143 79 D HN 0.586 nan 8.370 nan 0.000 0.473 80 M N 2.418 121.574 119.600 -0.741 0.000 2.558 80 M HA 0.120 4.601 4.480 0.001 0.000 0.255 80 M C 1.625 177.764 176.300 -0.269 0.000 1.113 80 M CA 0.702 55.794 55.300 -0.346 0.000 1.097 80 M CB -0.745 31.806 32.600 -0.081 0.000 1.426 80 M HN 0.732 nan 8.290 nan 0.000 0.488 81 G N 1.634 110.209 108.800 -0.375 0.000 2.179 81 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 81 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 81 G C 0.225 175.059 174.900 -0.110 0.000 0.977 81 G CA 0.759 45.721 45.100 -0.230 0.000 0.641 81 G HN 0.578 nan 8.290 nan 0.000 0.533 82 D N -1.080 119.279 120.400 -0.069 0.000 2.479 82 D HA 0.443 5.083 4.640 0.001 0.000 0.218 82 D C 1.623 177.932 176.300 0.014 0.000 1.177 82 D CA 0.577 54.581 54.000 0.007 0.000 0.830 82 D CB -0.253 40.602 40.800 0.093 0.000 1.014 82 D HN 1.511 nan 8.370 nan 0.000 0.503 83 G N -0.016 108.793 108.800 0.015 0.000 2.179 83 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 83 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 83 G C 0.238 175.256 174.900 0.197 0.000 0.990 83 G CA 0.171 45.328 45.100 0.096 0.000 0.646 83 G HN 0.938 nan 8.290 nan 0.000 0.517 84 S N -1.002 114.798 115.700 0.167 0.000 2.600 84 S HA 0.860 5.331 4.470 0.001 0.000 0.300 84 S C -0.906 173.816 174.600 0.203 0.000 1.087 84 S CA -0.743 57.642 58.200 0.309 0.000 0.965 84 S CB 2.184 65.605 63.200 0.367 0.000 1.089 84 S HN 0.630 nan 8.310 nan 0.000 0.496 85 W N 0.398 121.774 121.300 0.126 0.000 2.882 85 W HA 0.620 5.280 4.660 0.001 0.000 0.345 85 W C -0.804 175.772 176.519 0.095 0.000 1.125 85 W CA -1.117 56.283 57.345 0.092 0.000 1.167 85 W CB 1.094 30.622 29.460 0.113 0.000 1.431 85 W HN 0.472 nan 8.180 nan 0.000 0.543 86 I N 3.333 124.081 120.570 0.297 0.000 2.304 86 I HA 0.305 4.476 4.170 0.001 0.000 0.291 86 I C -0.376 175.782 176.117 0.070 0.000 1.018 86 I CA -0.954 60.447 61.300 0.168 0.000 1.260 86 I CB 0.242 38.281 38.000 0.065 0.000 1.390 86 I HN 0.036 nan 8.210 nan 0.000 0.475 87 V N 7.690 127.591 119.914 -0.021 0.000 2.495 87 V HA 0.459 4.580 4.120 0.001 0.000 0.298 87 V C 0.277 176.252 176.094 -0.198 0.000 1.031 87 V CA -0.874 61.249 62.300 -0.295 0.000 0.871 87 V CB 2.108 33.681 31.823 -0.417 0.000 0.988 87 V HN 0.625 nan 8.190 nan 0.000 0.432 88 R N 4.781 125.045 120.500 -0.394 0.000 2.294 88 R HA 0.697 5.038 4.340 0.001 0.000 0.319 88 R C -1.034 175.113 176.300 -0.256 0.000 0.984 88 R CA -0.416 55.482 56.100 -0.336 0.000 0.861 88 R CB 1.553 31.479 30.300 -0.623 0.000 1.104 88 R HN 0.600 nan 8.270 nan 0.000 0.451 89 I N 2.025 122.658 120.570 0.103 0.000 2.406 89 I HA 0.401 4.572 4.170 0.001 0.000 0.290 89 I C -0.135 176.103 176.117 0.202 0.000 0.999 89 I CA -0.875 60.499 61.300 0.123 0.000 1.124 89 I CB 2.068 40.120 38.000 0.087 0.000 1.289 89 I HN 0.606 nan 8.210 nan 0.000 0.441 90 A N 6.625 129.503 122.820 0.096 0.000 2.292 90 A HA 0.754 5.075 4.320 0.001 0.000 0.319 90 A C -1.404 176.053 177.584 -0.212 0.000 1.206 90 A CA -0.222 51.865 52.037 0.083 0.000 0.835 90 A CB 0.380 19.415 19.000 0.058 0.000 1.164 90 A HN 0.636 nan 8.150 nan 0.000 0.505 91 Y N 2.555 122.956 120.300 0.168 0.000 2.391 91 Y HA 0.466 5.017 4.550 0.001 0.000 0.341 91 Y C -2.195 173.795 175.900 0.150 0.000 0.965 91 Y CA -2.567 55.622 58.100 0.148 0.000 1.067 91 Y CB 2.197 40.862 38.460 0.341 0.000 1.199 91 Y HN 0.507 nan 8.280 nan 0.000 0.450 92 P HA -0.023 nan 4.420 nan 0.000 0.271 92 P C 0.486 177.835 177.300 0.082 0.000 1.220 92 P CA -0.158 62.971 63.100 0.049 0.000 0.768 92 P CB 0.575 32.165 31.700 -0.184 0.000 0.848 93 F N 3.705 123.800 119.950 0.241 0.000 2.202 93 F HA -0.197 4.331 4.527 0.001 0.000 0.301 93 F C 1.838 177.765 175.800 0.212 0.000 1.082 93 F CA 1.333 59.474 58.000 0.235 0.000 1.313 93 F CB -1.813 37.269 39.000 0.135 0.000 1.024 93 F HN 0.434 nan 8.300 nan 0.000 0.495 94 H N -0.222 118.474 119.070 -0.624 0.000 2.556 94 H HA 0.477 5.034 4.556 0.001 0.000 0.273 94 H C 1.558 176.755 175.328 -0.217 0.000 1.030 94 H CA 0.531 56.358 56.048 -0.369 0.000 1.156 94 H CB -0.695 28.712 29.762 -0.591 0.000 1.326 94 H HN 0.442 nan 8.280 nan 0.000 0.609 95 A N 0.507 123.009 122.820 -0.530 0.000 2.081 95 A HA 0.206 4.527 4.320 0.001 0.000 0.214 95 A C 0.225 177.423 177.584 -0.644 0.000 1.158 95 A CA -0.086 51.544 52.037 -0.679 0.000 0.724 95 A CB -0.112 18.368 19.000 -0.868 0.000 0.826 95 A HN 0.196 nan 8.150 nan 0.000 0.463 96 F N -0.227 119.676 119.950 -0.079 0.000 2.483 96 F HA 0.436 4.964 4.527 0.001 0.000 0.329 96 F C 0.514 176.298 175.800 -0.027 0.000 1.064 96 F CA -1.182 56.782 58.000 -0.059 0.000 0.986 96 F CB 0.843 39.794 39.000 -0.083 0.000 1.218 96 F HN 0.120 nan 8.300 nan 0.000 0.484 97 E N 1.606 121.897 120.200 0.151 0.000 2.384 97 E HA 0.036 4.386 4.350 0.001 0.000 0.266 97 E C -0.639 175.996 176.600 0.059 0.000 1.012 97 E CA -0.400 56.047 56.400 0.079 0.000 0.901 97 E CB 0.514 30.241 29.700 0.044 0.000 0.967 97 E HN 0.600 nan 8.360 nan 0.000 0.435 98 E N 2.500 122.722 120.200 0.036 0.000 2.413 98 E HA 0.142 4.492 4.350 0.001 0.000 0.263 98 E C 0.197 176.747 176.600 -0.083 0.000 1.015 98 E CA 0.466 56.855 56.400 -0.018 0.000 0.916 98 E CB 0.524 30.214 29.700 -0.016 0.000 0.947 98 E HN 0.716 nan 8.360 nan 0.000 0.440 99 A N 3.592 126.310 122.820 -0.171 0.000 2.640 99 A HA -0.226 4.094 4.320 0.001 0.000 0.300 99 A C 0.055 177.535 177.584 -0.173 0.000 1.499 99 A CA 0.992 52.878 52.037 -0.251 0.000 0.759 99 A CB -1.647 17.219 19.000 -0.224 0.000 1.048 99 A HN 0.529 nan 8.150 nan 0.000 0.450 100 N N -0.351 118.269 118.700 -0.133 0.000 2.750 100 N HA 0.354 5.094 4.740 0.001 0.000 0.253 100 N C 0.395 175.865 175.510 -0.068 0.000 1.408 100 N CA -0.203 52.806 53.050 -0.070 0.000 0.780 100 N CB 0.461 38.932 38.487 -0.027 0.000 1.191 100 N HN 0.372 nan 8.380 nan 0.000 0.511 101 L N 4.154 125.350 121.223 -0.045 0.000 2.012 101 L HA 0.175 4.516 4.340 0.001 0.000 0.210 101 L C -0.976 175.832 176.870 -0.103 0.000 1.073 101 L CA 2.153 56.974 54.840 -0.032 0.000 0.748 101 L CB -1.006 41.118 42.059 0.108 0.000 0.891 101 L HN 0.320 nan 8.230 nan 0.000 0.431 102 P HA -0.121 nan 4.420 nan 0.000 0.217 102 P C 1.603 178.875 177.300 -0.046 0.000 1.148 102 P CA 1.799 64.881 63.100 -0.029 0.000 0.828 102 P CB -0.404 31.338 31.700 0.070 0.000 0.783 103 G N -0.215 108.569 108.800 -0.027 0.000 2.402 103 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 103 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 103 G C 1.432 176.327 174.900 -0.007 0.000 1.162 103 G CA 0.450 45.552 45.100 0.004 0.000 0.777 103 G HN 0.233 nan 8.290 nan 0.000 0.539 104 L N 0.523 121.677 121.223 -0.115 0.000 2.046 104 L HA 0.131 4.471 4.340 0.001 0.000 0.208 104 L C 2.648 179.378 176.870 -0.234 0.000 1.077 104 L CA 1.335 55.996 54.840 -0.297 0.000 0.747 104 L CB -0.438 41.303 42.059 -0.530 0.000 0.896 104 L HN 0.192 nan 8.230 nan 0.000 0.432 105 L N -0.535 120.552 121.223 -0.227 0.000 2.131 105 L HA -0.173 4.167 4.340 0.001 0.000 0.210 105 L C 2.645 179.453 176.870 -0.103 0.000 1.092 105 L CA 1.046 55.749 54.840 -0.228 0.000 0.759 105 L CB -0.908 40.910 42.059 -0.401 0.000 0.903 105 L HN 0.391 nan 8.230 nan 0.000 0.435 106 A N -0.986 121.801 122.820 -0.056 0.000 2.019 106 A HA -0.178 4.142 4.320 0.001 0.000 0.219 106 A C 2.492 180.085 177.584 0.015 0.000 1.164 106 A CA 2.112 54.150 52.037 0.001 0.000 0.644 106 A CB -0.356 18.657 19.000 0.022 0.000 0.805 106 A HN 0.377 nan 8.150 nan 0.000 0.449 107 S N -0.445 115.267 115.700 0.020 0.000 2.355 107 S HA -0.006 4.464 4.470 0.001 0.000 0.216 107 S C 1.476 176.076 174.600 -0.001 0.000 1.037 107 S CA 1.166 59.397 58.200 0.051 0.000 0.955 107 S CB -0.270 63.057 63.200 0.212 0.000 0.877 107 S HN 0.759 nan 8.310 nan 0.000 0.488 108 I N -0.683 119.849 120.570 -0.063 0.000 3.812 108 I HA 0.562 4.733 4.170 0.001 0.000 0.320 108 I C 0.562 176.706 176.117 0.045 0.000 1.276 108 I CA -0.565 60.722 61.300 -0.021 0.000 1.164 108 I CB -0.148 37.748 38.000 -0.172 0.000 1.009 108 I HN 0.113 nan 8.210 nan 0.000 0.431 109 A N -0.317 122.505 122.820 0.003 0.000 2.816 109 A HA 0.782 5.102 4.320 0.001 0.000 0.208 109 A C 0.685 178.383 177.584 0.190 0.000 0.896 109 A CA 0.001 52.107 52.037 0.114 0.000 1.183 109 A CB -0.766 18.346 19.000 0.186 0.000 1.249 109 A HN 0.402 nan 8.150 nan 0.000 0.484 110 G N 0.222 109.050 108.800 0.047 0.000 3.157 110 G HA2 0.253 4.213 3.960 0.001 0.000 0.206 110 G HA3 0.253 4.213 3.960 0.001 0.000 0.206 110 G C 0.707 175.665 174.900 0.097 0.000 1.903 110 G CA 0.350 45.506 45.100 0.093 0.000 0.771 110 G HN 0.187 nan 8.290 nan 0.000 0.750 111 N N 1.354 120.076 118.700 0.037 0.000 2.364 111 N HA -0.109 4.631 4.740 0.001 0.000 0.183 111 N C 2.358 177.858 175.510 -0.016 0.000 1.022 111 N CA 1.199 54.269 53.050 0.033 0.000 0.883 111 N CB -0.386 38.113 38.487 0.019 0.000 0.965 111 N HN 0.614 nan 8.380 nan 0.000 0.438 112 I N -2.693 117.795 120.570 -0.137 0.000 2.423 112 I HA -0.180 3.990 4.170 0.001 0.000 0.254 112 I C 1.312 177.296 176.117 -0.222 0.000 1.151 112 I CA 1.235 62.376 61.300 -0.265 0.000 1.421 112 I CB -0.644 37.084 38.000 -0.454 0.000 1.079 112 I HN -0.206 nan 8.210 nan 0.000 0.431 113 F N 2.327 122.279 119.950 0.004 0.000 2.407 113 F HA 0.115 4.642 4.527 0.001 0.000 0.299 113 F C 2.472 178.360 175.800 0.146 0.000 1.097 113 F CA 1.191 59.232 58.000 0.069 0.000 1.422 113 F CB -0.576 38.448 39.000 0.039 0.000 1.067 113 F HN 0.148 nan 8.300 nan 0.000 0.539 114 G N -1.062 107.870 108.800 0.219 0.000 3.126 114 G HA2 0.131 4.092 3.960 0.001 0.000 0.224 114 G HA3 0.131 4.092 3.960 0.001 0.000 0.224 114 G C 0.679 175.614 174.900 0.058 0.000 1.142 114 G CA -0.319 44.866 45.100 0.142 0.000 0.759 114 G HN 0.055 nan 8.290 nan 0.000 0.550 115 M N 0.943 120.552 119.600 0.015 0.000 2.284 115 M HA 0.106 4.586 4.480 0.001 0.000 0.351 115 M C 1.221 177.492 176.300 -0.050 0.000 1.443 115 M CA 0.312 55.583 55.300 -0.048 0.000 1.031 115 M CB 1.038 33.568 32.600 -0.118 0.000 1.893 115 M HN -0.004 nan 8.290 nan 0.000 0.456 116 K N 1.635 121.997 120.400 -0.062 0.000 2.360 116 K HA -0.141 4.179 4.320 0.001 0.000 0.201 116 K C 1.720 178.248 176.600 -0.120 0.000 1.046 116 K CA 1.021 57.273 56.287 -0.057 0.000 0.945 116 K CB -0.057 32.420 32.500 -0.038 0.000 0.750 116 K HN 0.517 nan 8.250 nan 0.000 0.464 117 R N 1.252 121.613 120.500 -0.231 0.000 2.307 117 R HA -0.029 4.312 4.340 0.001 0.000 0.199 117 R C -0.091 176.043 176.300 -0.278 0.000 1.000 117 R CA 0.337 56.156 56.100 -0.469 0.000 1.023 117 R CB 0.281 30.234 30.300 -0.578 0.000 0.908 117 R HN 0.022 nan 8.270 nan 0.000 0.473 118 V N -1.946 117.894 119.914 -0.124 0.000 2.588 118 V HA 0.329 4.449 4.120 0.001 0.000 0.304 118 V C 0.496 176.612 176.094 0.036 0.000 1.042 118 V CA -1.039 61.246 62.300 -0.025 0.000 0.877 118 V CB 1.984 33.801 31.823 -0.009 0.000 0.996 118 V HN 0.019 nan 8.190 nan 0.000 0.425 119 K N 3.369 123.809 120.400 0.067 0.000 2.167 119 K HA 0.338 4.658 4.320 0.001 0.000 0.203 119 K C 0.679 177.333 176.600 0.091 0.000 1.052 119 K CA 1.289 57.613 56.287 0.062 0.000 0.956 119 K CB 0.140 32.675 32.500 0.058 0.000 0.735 119 K HN 1.130 nan 8.250 nan 0.000 0.451 120 G N 0.885 109.796 108.800 0.185 0.000 2.759 120 G HA2 0.486 4.447 3.960 0.001 0.000 0.297 120 G HA3 0.486 4.447 3.960 0.001 0.000 0.297 120 G C -2.399 172.744 174.900 0.404 0.000 1.434 120 G CA -0.687 44.630 45.100 0.362 0.000 0.980 120 G HN 0.082 nan 8.290 nan 0.000 0.531 121 L N 1.390 122.946 121.223 0.554 0.000 2.438 121 L HA 0.828 5.169 4.340 0.001 0.000 0.270 121 L C -0.784 176.313 176.870 0.377 0.000 0.972 121 L CA -0.868 54.179 54.840 0.344 0.000 0.831 121 L CB 1.938 44.102 42.059 0.175 0.000 1.273 121 L HN 0.489 nan 8.230 nan 0.000 0.405 122 R N 4.637 125.379 120.500 0.402 0.000 2.483 122 R HA 0.413 4.753 4.340 0.001 0.000 0.303 122 R C -1.594 174.912 176.300 0.344 0.000 0.987 122 R CA -0.890 55.422 56.100 0.354 0.000 0.881 122 R CB 1.554 31.996 30.300 0.237 0.000 1.177 122 R HN 0.683 nan 8.270 nan 0.000 0.451 123 L N 5.206 126.627 121.223 0.329 0.000 2.407 123 L HA 0.152 4.493 4.340 0.001 0.000 0.282 123 L C 1.106 177.992 176.870 0.025 0.000 1.110 123 L CA 0.697 55.544 54.840 0.011 0.000 0.863 123 L CB 0.600 42.697 42.059 0.063 0.000 1.207 123 L HN 0.553 nan 8.230 nan 0.000 0.454 124 E N 2.197 122.382 120.200 -0.025 0.000 2.122 124 E HA 0.044 4.394 4.350 0.001 0.000 0.190 124 E C -0.061 176.607 176.600 0.114 0.000 0.977 124 E CA 0.588 57.016 56.400 0.047 0.000 0.820 124 E CB 0.298 30.025 29.700 0.046 0.000 0.770 124 E HN 0.713 nan 8.360 nan 0.000 0.462 125 D N -1.197 119.229 120.400 0.043 0.000 2.622 125 D HA 0.359 4.999 4.640 0.001 0.000 0.255 125 D C -1.935 174.375 176.300 0.017 0.000 1.246 125 D CA -0.677 53.411 54.000 0.147 0.000 0.795 125 D CB 1.509 42.427 40.800 0.197 0.000 1.369 125 D HN -0.135 nan 8.370 nan 0.000 0.425 126 L N 2.985 124.215 121.223 0.012 0.000 2.491 126 L HA 0.423 4.763 4.340 0.001 0.000 0.267 126 L C -1.773 175.054 176.870 -0.071 0.000 0.971 126 L CA -0.667 54.133 54.840 -0.067 0.000 0.857 126 L CB 1.307 43.222 42.059 -0.240 0.000 1.226 126 L HN 0.444 nan 8.230 nan 0.000 0.408 127 Y N 5.332 125.655 120.300 0.039 0.000 2.350 127 Y HA 0.628 5.178 4.550 0.001 0.000 0.340 127 Y C -1.278 174.821 175.900 0.331 0.000 1.006 127 Y CA -0.384 57.769 58.100 0.089 0.000 1.166 127 Y CB 0.625 39.167 38.460 0.136 0.000 1.168 127 Y HN 0.400 nan 8.280 nan 0.000 0.502 128 F N 8.209 127.701 119.950 -0.764 0.000 2.427 128 F HA 0.441 4.968 4.527 0.001 0.000 0.346 128 F C -2.122 173.141 175.800 -0.894 0.000 1.120 128 F CA -3.542 54.088 58.000 -0.617 0.000 1.033 128 F CB 1.129 39.900 39.000 -0.382 0.000 1.126 128 F HN 0.448 nan 8.300 nan 0.000 0.462 129 P HA 0.046 nan 4.420 nan 0.000 0.272 129 P C 0.751 177.963 177.300 -0.146 0.000 1.230 129 P CA -0.115 62.894 63.100 -0.153 0.000 0.788 129 P CB 1.082 32.811 31.700 0.048 0.000 0.949 130 E N 1.049 121.186 120.200 -0.104 0.000 2.147 130 E HA -0.308 4.042 4.350 0.001 0.000 0.199 130 E C 1.707 178.128 176.600 -0.300 0.000 1.005 130 E CA 1.745 57.967 56.400 -0.297 0.000 0.810 130 E CB -0.110 29.293 29.700 -0.494 0.000 0.736 130 E HN 0.213 nan 8.360 nan 0.000 0.460 131 K N 0.352 120.579 120.400 -0.288 0.000 2.044 131 K HA -0.187 4.134 4.320 0.001 0.000 0.210 131 K C 1.918 178.346 176.600 -0.286 0.000 1.049 131 K CA 1.500 57.572 56.287 -0.358 0.000 0.927 131 K CB -0.387 31.745 32.500 -0.612 0.000 0.713 131 K HN 0.139 nan 8.250 nan 0.000 0.443 132 L N 0.382 121.457 121.223 -0.247 0.000 2.179 132 L HA -0.005 4.336 4.340 0.001 0.000 0.208 132 L C 2.054 178.977 176.870 0.088 0.000 1.096 132 L CA 0.783 55.516 54.840 -0.178 0.000 0.779 132 L CB -0.363 41.448 42.059 -0.413 0.000 0.922 132 L HN 0.207 nan 8.230 nan 0.000 0.443 133 I N -0.162 120.441 120.570 0.055 0.000 2.208 133 I HA -0.273 3.898 4.170 0.001 0.000 0.245 133 I C 2.208 178.418 176.117 0.155 0.000 1.097 133 I CA 1.439 62.822 61.300 0.138 0.000 1.363 133 I CB -0.898 37.117 38.000 0.025 0.000 1.051 133 I HN 0.318 nan 8.210 nan 0.000 0.413 134 R N 0.543 121.031 120.500 -0.019 0.000 2.323 134 R HA -0.044 4.297 4.340 0.001 0.000 0.198 134 R C 1.441 177.710 176.300 -0.051 0.000 0.988 134 R CA 0.186 56.259 56.100 -0.045 0.000 1.041 134 R CB -0.077 30.140 30.300 -0.138 0.000 0.926 134 R HN 0.483 nan 8.270 nan 0.000 0.476 135 E N -0.334 119.824 120.200 -0.069 0.000 2.478 135 E HA 0.030 4.380 4.350 0.001 0.000 0.194 135 E C -0.433 175.928 176.600 -0.398 0.000 1.045 135 E CA 0.316 56.562 56.400 -0.255 0.000 0.868 135 E CB 0.307 29.778 29.700 -0.381 0.000 0.885 135 E HN 0.096 nan 8.360 nan 0.000 0.505 136 F N -0.512 119.430 119.950 -0.013 0.000 2.557 136 F HA 0.248 4.776 4.527 0.001 0.000 0.336 136 F C 1.226 177.037 175.800 0.017 0.000 1.058 136 F CA -0.888 57.123 58.000 0.019 0.000 0.988 136 F CB 1.199 40.230 39.000 0.051 0.000 1.275 136 F HN -0.246 nan 8.300 nan 0.000 0.488 137 D N 0.011 120.548 120.400 0.228 0.000 2.422 137 D HA 0.240 4.881 4.640 0.001 0.000 0.218 137 D C 1.075 177.448 176.300 0.122 0.000 1.047 137 D CA 1.154 55.229 54.000 0.126 0.000 0.885 137 D CB 0.621 41.466 40.800 0.075 0.000 1.035 137 D HN 0.726 nan 8.370 nan 0.000 0.502 138 G N 1.655 110.547 108.800 0.153 0.000 2.750 138 G HA2 -0.220 3.741 3.960 0.001 0.000 0.228 138 G HA3 -0.220 3.741 3.960 0.001 0.000 0.228 138 G C -2.668 172.274 174.900 0.071 0.000 1.367 138 G CA -0.971 44.188 45.100 0.099 0.000 0.871 138 G HN -0.016 nan 8.290 nan 0.000 0.560 139 P HA 0.427 nan 4.420 nan 0.000 0.268 139 P C 0.749 178.079 177.300 0.049 0.000 1.204 139 P CA 0.843 63.975 63.100 0.054 0.000 0.768 139 P CB 1.022 32.745 31.700 0.037 0.000 0.842 140 A N 2.471 125.337 122.820 0.076 0.000 1.970 140 A HA -0.056 4.264 4.320 0.001 0.000 0.216 140 A C 1.390 178.892 177.584 -0.138 0.000 1.170 140 A CA 1.362 53.385 52.037 -0.023 0.000 0.645 140 A CB -1.086 17.911 19.000 -0.005 0.000 0.816 140 A HN 0.495 nan 8.150 nan 0.000 0.447 141 F N -0.995 118.942 119.950 -0.021 0.000 2.390 141 F HA 0.412 4.940 4.527 0.001 0.000 0.281 141 F C 1.776 177.569 175.800 -0.011 0.000 1.016 141 F CA 0.751 58.743 58.000 -0.013 0.000 1.286 141 F CB -0.550 38.438 39.000 -0.020 0.000 1.134 141 F HN 0.453 nan 8.300 nan 0.000 0.597 142 G N 1.093 110.010 108.800 0.195 0.000 2.804 142 G HA2 -0.287 3.674 3.960 0.001 0.000 0.230 142 G HA3 -0.287 3.674 3.960 0.001 0.000 0.230 142 G C 0.669 175.592 174.900 0.038 0.000 1.386 142 G CA -0.092 45.047 45.100 0.065 0.000 0.875 142 G HN 0.273 nan 8.290 nan 0.000 0.557 143 I N 0.070 120.533 120.570 -0.179 0.000 2.151 143 I HA -0.197 3.973 4.170 0.001 0.000 0.243 143 I C 2.649 178.664 176.117 -0.170 0.000 1.080 143 I CA 2.376 63.378 61.300 -0.496 0.000 1.339 143 I CB -0.273 37.267 38.000 -0.767 0.000 1.039 143 I HN 0.809 nan 8.210 nan 0.000 0.409 144 E N 1.012 121.159 120.200 -0.088 0.000 2.077 144 E HA -0.196 4.155 4.350 0.001 0.000 0.193 144 E C 2.288 178.935 176.600 0.077 0.000 0.989 144 E CA 1.394 57.788 56.400 -0.010 0.000 0.800 144 E CB -0.228 29.460 29.700 -0.020 0.000 0.746 144 E HN 0.517 nan 8.360 nan 0.000 0.452 145 G N 0.370 109.245 108.800 0.125 0.000 2.418 145 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 145 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 145 G C 1.632 176.729 174.900 0.327 0.000 1.158 145 G CA 0.936 46.185 45.100 0.249 0.000 0.771 145 G HN 0.231 nan 8.290 nan 0.000 0.545 146 V N 0.537 120.636 119.914 0.308 0.000 2.379 146 V HA -0.095 4.026 4.120 0.001 0.000 0.245 146 V C 2.864 179.138 176.094 0.301 0.000 1.044 146 V CA 1.639 64.127 62.300 0.313 0.000 1.036 146 V CB -0.474 31.604 31.823 0.425 0.000 0.664 146 V HN 0.272 nan 8.190 nan 0.000 0.453 147 R N 0.171 120.860 120.500 0.315 0.000 2.105 147 R HA -0.214 4.127 4.340 0.001 0.000 0.239 147 R C 2.437 178.838 176.300 0.168 0.000 1.135 147 R CA 1.760 58.008 56.100 0.247 0.000 0.967 147 R CB -0.327 30.089 30.300 0.194 0.000 0.861 147 R HN 0.482 nan 8.270 nan 0.000 0.442 148 K N 0.886 121.379 120.400 0.154 0.000 2.057 148 K HA -0.118 4.203 4.320 0.001 0.000 0.206 148 K C 2.179 178.861 176.600 0.138 0.000 1.050 148 K CA 1.177 57.539 56.287 0.126 0.000 0.935 148 K CB -0.054 32.514 32.500 0.113 0.000 0.715 148 K HN 0.082 nan 8.250 nan 0.000 0.439 149 M N 0.751 120.456 119.600 0.176 0.000 2.108 149 M HA -0.169 4.312 4.480 0.001 0.000 0.261 149 M C 1.302 177.684 176.300 0.136 0.000 1.066 149 M CA 1.680 57.078 55.300 0.164 0.000 1.107 149 M CB 0.043 32.745 32.600 0.169 0.000 1.356 149 M HN 0.181 nan 8.290 nan 0.000 0.406 150 L N -0.178 121.131 121.223 0.143 0.000 2.607 150 L HA 0.162 4.503 4.340 0.001 0.000 0.228 150 L C 0.026 176.952 176.870 0.094 0.000 1.123 150 L CA -0.075 54.834 54.840 0.115 0.000 0.890 150 L CB -0.236 41.896 42.059 0.121 0.000 1.103 150 L HN 0.332 nan 8.230 nan 0.000 0.468 151 E N 1.246 121.505 120.200 0.098 0.000 2.228 151 E HA -0.213 4.138 4.350 0.001 0.000 0.213 151 E C -0.403 176.243 176.600 0.076 0.000 1.282 151 E CA 0.329 56.777 56.400 0.080 0.000 0.707 151 E CB -1.238 28.500 29.700 0.062 0.000 1.150 151 E HN 0.468 nan 8.360 nan 0.000 0.362 152 I N -0.590 120.037 120.570 0.096 0.000 2.410 152 I HA 0.232 4.403 4.170 0.001 0.000 0.286 152 I C 1.161 177.340 176.117 0.104 0.000 1.009 152 I CA -0.171 61.185 61.300 0.093 0.000 1.111 152 I CB 1.321 39.383 38.000 0.102 0.000 1.262 152 I HN 0.163 nan 8.210 nan 0.000 0.443 153 K N 3.646 124.093 120.400 0.078 0.000 2.099 153 K HA 0.024 4.345 4.320 0.001 0.000 0.203 153 K C 0.999 177.640 176.600 0.069 0.000 1.047 153 K CA 1.306 57.634 56.287 0.068 0.000 0.963 153 K CB -0.089 32.439 32.500 0.047 0.000 0.759 153 K HN 0.673 nan 8.250 nan 0.000 0.451 154 D N -1.137 119.300 120.400 0.063 0.000 2.753 154 D HA 0.069 4.710 4.640 0.001 0.000 0.291 154 D C 0.671 177.009 176.300 0.064 0.000 1.075 154 D CA 0.013 54.045 54.000 0.054 0.000 0.946 154 D CB 0.007 40.826 40.800 0.032 0.000 1.376 154 D HN 0.517 nan 8.370 nan 0.000 0.482 155 R N 2.529 123.062 120.500 0.055 0.000 2.738 155 R HA 0.305 4.646 4.340 0.001 0.000 0.268 155 R C -2.445 173.903 176.300 0.080 0.000 1.062 155 R CA -0.963 55.165 56.100 0.046 0.000 1.158 155 R CB -0.769 29.543 30.300 0.021 0.000 1.046 155 R HN -0.095 nan 8.270 nan 0.000 0.493 156 P HA 0.028 nan 4.420 nan 0.000 0.271 156 P C -0.166 177.169 177.300 0.058 0.000 1.218 156 P CA -0.193 62.953 63.100 0.076 0.000 0.780 156 P CB 0.443 32.170 31.700 0.045 0.000 0.901 157 I N 2.342 122.916 120.570 0.007 0.000 2.696 157 I HA 0.110 4.280 4.170 0.001 0.000 0.284 157 I C 0.354 176.550 176.117 0.132 0.000 1.129 157 I CA -0.123 61.192 61.300 0.026 0.000 1.410 157 I CB -0.887 37.045 38.000 -0.114 0.000 1.399 157 I HN 0.452 nan 8.210 nan 0.000 0.579 158 Y N 3.507 123.793 120.300 -0.022 0.000 2.421 158 Y HA 0.740 5.291 4.550 0.001 0.000 0.339 158 Y C -0.393 175.186 175.900 -0.535 0.000 0.996 158 Y CA -0.849 57.162 58.100 -0.147 0.000 1.046 158 Y CB 1.817 40.185 38.460 -0.154 0.000 1.226 158 Y HN 0.711 nan 8.280 nan 0.000 0.445 159 G N 2.914 110.821 108.800 -1.487 0.000 2.684 159 G HA2 0.604 4.565 3.960 0.001 0.000 0.290 159 G HA3 0.604 4.565 3.960 0.001 0.000 0.290 159 G C -2.399 171.715 174.900 -1.310 0.000 1.425 159 G CA -0.913 42.590 45.100 -2.663 0.000 0.822 159 G HN 0.652 nan 8.290 nan 0.000 0.482 160 V N 0.007 119.365 119.914 -0.927 0.000 2.656 160 V HA 0.557 4.677 4.120 0.001 0.000 0.307 160 V C -0.304 175.717 176.094 -0.121 0.000 1.051 160 V CA -0.795 61.284 62.300 -0.369 0.000 0.893 160 V CB 1.815 33.448 31.823 -0.316 0.000 0.999 160 V HN 0.596 nan 8.190 nan 0.000 0.426 161 V N 6.327 126.244 119.914 0.004 0.000 2.350 161 V HA 0.334 4.454 4.120 0.001 0.000 0.276 161 V C -2.268 173.861 176.094 0.059 0.000 1.028 161 V CA -1.986 60.367 62.300 0.088 0.000 0.860 161 V CB 1.598 33.503 31.823 0.136 0.000 0.990 161 V HN 0.751 nan 8.190 nan 0.000 0.453 162 P HA 0.113 nan 4.420 nan 0.000 0.262 162 P C -0.654 176.650 177.300 0.007 0.000 1.182 162 P CA 0.191 63.259 63.100 -0.053 0.000 0.761 162 P CB 0.353 31.923 31.700 -0.216 0.000 0.795 163 K N 3.809 124.195 120.400 -0.023 0.000 2.397 163 K HA 0.470 4.791 4.320 0.001 0.000 0.253 163 K C -2.487 174.128 176.600 0.026 0.000 0.932 163 K CA -2.062 54.251 56.287 0.043 0.000 0.795 163 K CB 0.938 33.467 32.500 0.048 0.000 1.159 163 K HN 0.227 nan 8.250 nan 0.000 0.424 164 P HA 0.113 nan 4.420 nan 0.000 0.267 164 P C 0.517 177.942 177.300 0.209 0.000 1.200 164 P CA -0.192 62.984 63.100 0.127 0.000 0.772 164 P CB 0.712 32.482 31.700 0.117 0.000 0.855 165 K N 0.336 120.825 120.400 0.148 0.000 2.089 165 K HA -0.081 4.239 4.320 0.001 0.000 0.210 165 K C 0.941 177.653 176.600 0.187 0.000 1.048 165 K CA 1.584 57.963 56.287 0.155 0.000 0.926 165 K CB -0.426 32.124 32.500 0.083 0.000 0.714 165 K HN 0.484 nan 8.250 nan 0.000 0.448 166 V N -6.420 113.559 119.914 0.109 0.000 3.216 166 V HA 0.740 4.861 4.120 0.001 0.000 0.302 166 V C 0.137 176.152 176.094 -0.132 0.000 1.286 166 V CA -0.352 61.927 62.300 -0.035 0.000 1.048 166 V CB 1.689 33.510 31.823 -0.003 0.000 1.081 166 V HN 0.319 nan 8.190 nan 0.000 0.442 167 G N 0.618 109.181 108.800 -0.396 0.000 2.159 167 G HA2 -0.099 3.861 3.960 0.001 0.000 0.170 167 G HA3 -0.099 3.861 3.960 0.001 0.000 0.170 167 G C -0.466 174.324 174.900 -0.183 0.000 1.007 167 G CA 0.282 45.113 45.100 -0.448 0.000 0.672 167 G HN 2.351 nan 8.290 nan 0.000 0.507 168 Y N 1.038 121.294 120.300 -0.074 0.000 2.487 168 Y HA 0.835 5.386 4.550 0.001 0.000 0.337 168 Y C 0.426 176.344 175.900 0.031 0.000 1.076 168 Y CA -1.129 56.967 58.100 -0.007 0.000 1.115 168 Y CB 1.167 39.650 38.460 0.037 0.000 1.235 168 Y HN 0.495 nan 8.280 nan 0.000 0.468 169 S N 0.950 116.759 115.700 0.182 0.000 2.669 169 S HA 0.416 4.886 4.470 0.001 0.000 0.270 169 S C -2.150 172.560 174.600 0.185 0.000 1.225 169 S CA -1.281 56.981 58.200 0.104 0.000 0.991 169 S CB 1.502 64.756 63.200 0.090 0.000 0.987 169 S HN 0.585 nan 8.310 nan 0.000 0.552 170 P HA -0.062 nan 4.420 nan 0.000 0.216 170 P C 0.945 178.347 177.300 0.169 0.000 1.150 170 P CA 1.246 64.418 63.100 0.121 0.000 0.837 170 P CB -0.019 31.697 31.700 0.027 0.000 0.786 171 E N -0.089 120.176 120.200 0.107 0.000 2.072 171 E HA -0.177 4.174 4.350 0.001 0.000 0.191 171 E C 1.948 178.593 176.600 0.075 0.000 0.985 171 E CA 1.196 57.638 56.400 0.069 0.000 0.801 171 E CB -0.725 29.002 29.700 0.046 0.000 0.750 171 E HN 0.405 nan 8.360 nan 0.000 0.452 172 E N -0.323 119.948 120.200 0.119 0.000 2.150 172 E HA -0.155 4.195 4.350 0.001 0.000 0.193 172 E C 1.682 178.339 176.600 0.095 0.000 0.985 172 E CA 0.668 57.127 56.400 0.099 0.000 0.814 172 E CB -0.164 29.616 29.700 0.134 0.000 0.752 172 E HN 0.209 nan 8.360 nan 0.000 0.466 173 F N 2.071 122.041 119.950 0.032 0.000 2.186 173 F HA -0.149 4.378 4.527 0.001 0.000 0.299 173 F C 2.196 177.947 175.800 -0.081 0.000 1.090 173 F CA 1.613 59.595 58.000 -0.030 0.000 1.307 173 F CB -0.007 39.047 39.000 0.090 0.000 1.019 173 F HN -0.076 nan 8.300 nan 0.000 0.489 174 E N 0.336 120.465 120.200 -0.119 0.000 2.051 174 E HA -0.317 4.033 4.350 0.001 0.000 0.192 174 E C 2.232 178.703 176.600 -0.215 0.000 0.991 174 E CA 1.556 57.822 56.400 -0.224 0.000 0.799 174 E CB -0.189 29.454 29.700 -0.096 0.000 0.748 174 E HN 0.275 nan 8.360 nan 0.000 0.449 175 K N 0.716 121.035 120.400 -0.134 0.000 2.026 175 K HA -0.174 4.147 4.320 0.001 0.000 0.208 175 K C 2.138 178.679 176.600 -0.099 0.000 1.048 175 K CA 1.367 57.603 56.287 -0.084 0.000 0.929 175 K CB -0.695 31.771 32.500 -0.057 0.000 0.713 175 K HN 0.226 nan 8.250 nan 0.000 0.439 176 L N 0.449 121.566 121.223 -0.177 0.000 2.046 176 L HA -0.034 4.306 4.340 0.001 0.000 0.208 176 L C 2.182 178.875 176.870 -0.294 0.000 1.077 176 L CA 2.224 56.937 54.840 -0.212 0.000 0.747 176 L CB -0.940 40.980 42.059 -0.232 0.000 0.896 176 L HN 0.275 nan 8.230 nan 0.000 0.432 177 A N -1.465 121.064 122.820 -0.486 0.000 1.902 177 A HA -0.275 4.046 4.320 0.001 0.000 0.217 177 A C 2.283 179.691 177.584 -0.294 0.000 1.181 177 A CA 1.748 53.469 52.037 -0.526 0.000 0.623 177 A CB -1.182 17.279 19.000 -0.897 0.000 0.818 177 A HN 0.646 nan 8.150 nan 0.000 0.443 178 Y N 1.242 121.353 120.300 -0.315 0.000 2.145 178 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 178 Y C 1.801 177.597 175.900 -0.173 0.000 1.145 178 Y CA 2.067 60.038 58.100 -0.215 0.000 1.148 178 Y CB -0.210 38.144 38.460 -0.177 0.000 0.981 178 Y HN 0.357 nan 8.280 nan 0.000 0.507 179 D N 0.142 120.451 120.400 -0.152 0.000 2.117 179 D HA -0.173 4.467 4.640 0.001 0.000 0.198 179 D C 2.337 178.498 176.300 -0.231 0.000 0.982 179 D CA 1.604 55.489 54.000 -0.193 0.000 0.828 179 D CB -0.493 40.258 40.800 -0.083 0.000 0.967 179 D HN 0.393 nan 8.370 nan 0.000 0.464 180 L N 0.170 121.260 121.223 -0.221 0.000 1.994 180 L HA -0.118 4.222 4.340 0.001 0.000 0.208 180 L C 2.526 179.251 176.870 -0.242 0.000 1.071 180 L CA 0.787 55.498 54.840 -0.215 0.000 0.745 180 L CB -0.410 41.505 42.059 -0.240 0.000 0.892 180 L HN 0.043 nan 8.230 nan 0.000 0.431 181 L N -1.092 119.963 121.223 -0.280 0.000 2.141 181 L HA -0.160 4.181 4.340 0.001 0.000 0.209 181 L C 2.603 179.320 176.870 -0.254 0.000 1.094 181 L CA 0.822 55.505 54.840 -0.261 0.000 0.763 181 L CB -0.478 41.435 42.059 -0.242 0.000 0.908 181 L HN 0.193 nan 8.230 nan 0.000 0.437 182 S N -0.326 115.167 115.700 -0.344 0.000 2.423 182 S HA -0.046 4.425 4.470 0.001 0.000 0.231 182 S C 1.296 175.771 174.600 -0.209 0.000 1.014 182 S CA 0.782 58.777 58.200 -0.341 0.000 0.965 182 S CB -0.137 62.735 63.200 -0.547 0.000 0.785 182 S HN 0.448 nan 8.310 nan 0.000 0.495 183 N N 0.176 118.770 118.700 -0.176 0.000 2.321 183 N HA 0.242 4.983 4.740 0.001 0.000 0.242 183 N C 0.829 176.304 175.510 -0.057 0.000 1.141 183 N CA 0.560 53.545 53.050 -0.109 0.000 0.864 183 N CB 1.242 39.666 38.487 -0.104 0.000 1.100 183 N HN 0.480 nan 8.380 nan 0.000 0.510 184 G N 0.079 108.845 108.800 -0.057 0.000 2.211 184 G HA2 -0.201 3.760 3.960 0.001 0.000 0.201 184 G HA3 -0.201 3.760 3.960 0.001 0.000 0.201 184 G C 0.195 175.125 174.900 0.050 0.000 0.997 184 G CA -0.078 45.027 45.100 0.008 0.000 0.652 184 G HN 0.484 nan 8.290 nan 0.000 0.500 185 A N 0.692 123.460 122.820 -0.088 0.000 2.450 185 A HA 0.556 4.877 4.320 0.001 0.000 0.255 185 A C 1.115 178.485 177.584 -0.356 0.000 1.096 185 A CA 0.716 52.508 52.037 -0.407 0.000 0.778 185 A CB 0.318 18.979 19.000 -0.565 0.000 1.031 185 A HN 0.162 nan 8.150 nan 0.000 0.494 186 D N 0.160 120.316 120.400 -0.407 0.000 2.234 186 D HA 0.078 4.718 4.640 0.001 0.000 0.205 186 D C 0.002 176.184 176.300 -0.197 0.000 0.962 186 D CA 1.907 55.786 54.000 -0.202 0.000 0.855 186 D CB -0.005 40.762 40.800 -0.055 0.000 0.951 186 D HN 0.729 nan 8.370 nan 0.000 0.500 187 Y N -2.178 117.856 120.300 -0.443 0.000 2.624 187 Y HA 0.514 5.064 4.550 0.001 0.000 0.334 187 Y C -0.829 174.784 175.900 -0.478 0.000 1.155 187 Y CA -1.435 56.355 58.100 -0.516 0.000 1.046 187 Y CB 0.675 38.593 38.460 -0.904 0.000 1.316 187 Y HN -0.397 nan 8.280 nan 0.000 0.457 191 D N 1.102 121.565 120.400 0.106 0.000 2.382 191 D HA -0.002 4.638 4.640 0.001 0.000 0.240 191 D C 1.513 177.764 176.300 -0.082 0.000 1.146 191 D CA 0.012 54.035 54.000 0.037 0.000 0.897 191 D CB 1.055 41.898 40.800 0.071 0.000 1.197 191 D HN 0.374 nan 8.370 nan 0.000 0.432 192 E N 2.476 122.520 120.200 -0.261 0.000 2.209 192 E HA -0.251 4.100 4.350 0.001 0.000 0.196 192 E C 0.687 177.168 176.600 -0.198 0.000 0.993 192 E CA 1.105 57.253 56.400 -0.420 0.000 0.819 192 E CB -0.367 28.793 29.700 -0.901 0.000 0.745 192 E HN 0.525 nan 8.360 nan 0.000 0.477 193 N N 0.910 119.542 118.700 -0.113 0.000 2.280 193 N HA 0.005 4.745 4.740 0.001 0.000 0.192 193 N C 0.240 175.727 175.510 -0.038 0.000 1.109 193 N CA -0.266 52.749 53.050 -0.060 0.000 0.855 193 N CB -0.219 38.250 38.487 -0.029 0.000 0.974 193 N HN 0.106 nan 8.380 nan 0.000 0.482 194 L N 2.105 123.307 121.223 -0.035 0.000 2.278 194 L HA 0.346 4.687 4.340 0.001 0.000 0.287 194 L C 0.829 177.679 176.870 -0.033 0.000 1.072 194 L CA 0.140 54.956 54.840 -0.040 0.000 0.819 194 L CB 0.673 42.720 42.059 -0.019 0.000 1.176 194 L HN 0.311 nan 8.230 nan 0.000 0.435 195 T N -0.181 114.335 114.554 -0.063 0.000 2.233 195 T HA 0.274 4.625 4.350 0.001 0.000 0.172 195 T C 0.442 175.128 174.700 -0.024 0.000 0.740 195 T CA 0.256 62.337 62.100 -0.032 0.000 1.172 195 T CB 0.178 69.010 68.868 -0.060 0.000 2.941 195 T HN 0.314 nan 8.240 nan 0.000 0.398 196 S N 2.970 118.620 115.700 -0.083 0.000 2.399 196 S HA 0.447 4.918 4.470 0.001 0.000 0.198 196 S C -2.652 171.836 174.600 -0.187 0.000 1.294 196 S CA -1.254 56.892 58.200 -0.089 0.000 1.237 196 S CB -0.018 63.180 63.200 -0.004 0.000 1.286 196 S HN 0.514 nan 8.310 nan 0.000 0.404 197 P HA 0.143 nan 4.420 nan 0.000 0.274 197 P C 1.442 178.423 177.300 -0.531 0.000 1.260 197 P CA -0.604 62.171 63.100 -0.542 0.000 0.793 197 P CB 0.266 31.253 31.700 -1.187 0.000 1.048 198 W N 1.168 122.284 121.300 -0.306 0.000 2.374 198 W HA -0.188 4.473 4.660 0.001 0.000 0.288 198 W C 1.527 177.974 176.519 -0.120 0.000 1.218 198 W CA 0.938 58.203 57.345 -0.134 0.000 1.245 198 W CB -1.944 27.514 29.460 -0.004 0.000 1.126 198 W HN 0.372 nan 8.180 nan 0.000 0.545 199 Y N 0.244 119.947 120.300 -0.994 0.000 2.546 199 Y HA 0.319 4.869 4.550 0.001 0.000 0.287 199 Y C 0.606 176.231 175.900 -0.459 0.000 1.158 199 Y CA 0.535 58.078 58.100 -0.929 0.000 1.307 199 Y CB -0.878 36.723 38.460 -1.432 0.000 1.036 199 Y HN -0.130 nan 8.280 nan 0.000 0.532 200 N N 1.209 119.521 118.700 -0.646 0.000 2.976 200 N HA 0.087 4.828 4.740 0.001 0.000 0.220 200 N C -1.528 173.781 175.510 -0.334 0.000 1.428 200 N CA -0.269 52.530 53.050 -0.417 0.000 0.748 200 N CB 0.684 38.893 38.487 -0.464 0.000 1.484 200 N HN 0.062 nan 8.380 nan 0.000 0.578 201 R N 1.624 122.013 120.500 -0.184 0.000 2.491 201 R HA 0.120 4.461 4.340 0.001 0.000 0.283 201 R C 1.340 177.637 176.300 -0.004 0.000 1.072 201 R CA -0.372 55.684 56.100 -0.073 0.000 1.048 201 R CB 0.140 30.430 30.300 -0.016 0.000 0.983 201 R HN 0.472 nan 8.270 nan 0.000 0.450 202 F N 2.364 122.275 119.950 -0.064 0.000 2.091 202 F HA -0.296 4.231 4.527 0.001 0.000 0.299 202 F C 2.189 178.029 175.800 0.066 0.000 1.103 202 F CA 2.232 60.246 58.000 0.022 0.000 1.228 202 F CB 0.109 39.120 39.000 0.018 0.000 0.984 202 F HN 0.691 nan 8.300 nan 0.000 0.477 203 E N -0.203 120.137 120.200 0.233 0.000 2.150 203 E HA -0.218 4.133 4.350 0.001 0.000 0.193 203 E C 2.025 178.627 176.600 0.003 0.000 0.985 203 E CA 1.442 57.925 56.400 0.138 0.000 0.814 203 E CB -0.108 29.677 29.700 0.141 0.000 0.752 203 E HN 0.612 nan 8.360 nan 0.000 0.466 204 E N 0.182 120.367 120.200 -0.025 0.000 2.028 204 E HA -0.198 4.152 4.350 0.001 0.000 0.191 204 E C 2.236 178.764 176.600 -0.121 0.000 0.988 204 E CA 1.384 57.751 56.400 -0.055 0.000 0.799 204 E CB -0.140 29.535 29.700 -0.042 0.000 0.755 204 E HN 0.280 nan 8.360 nan 0.000 0.447 205 R N 0.831 121.210 120.500 -0.202 0.000 2.235 205 R HA 0.087 4.428 4.340 0.001 0.000 0.213 205 R C 2.061 178.024 176.300 -0.562 0.000 1.059 205 R CA 0.994 56.897 56.100 -0.328 0.000 0.997 205 R CB -0.162 29.823 30.300 -0.525 0.000 0.884 205 R HN 0.052 nan 8.270 nan 0.000 0.462 206 A N 1.953 124.519 122.820 -0.424 0.000 1.898 206 A HA -0.111 4.210 4.320 0.001 0.000 0.216 206 A C 1.922 179.400 177.584 -0.176 0.000 1.181 206 A CA 1.175 53.034 52.037 -0.298 0.000 0.620 206 A CB -0.222 18.736 19.000 -0.070 0.000 0.819 206 A HN 0.348 nan 8.150 nan 0.000 0.442 207 E N -0.020 120.110 120.200 -0.117 0.000 2.077 207 E HA -0.152 4.199 4.350 0.001 0.000 0.193 207 E C 1.990 178.530 176.600 -0.100 0.000 0.989 207 E CA 1.144 57.501 56.400 -0.072 0.000 0.800 207 E CB -0.375 29.299 29.700 -0.043 0.000 0.746 207 E HN 0.721 nan 8.360 nan 0.000 0.452 208 I N 0.693 121.183 120.570 -0.133 0.000 2.286 208 I HA -0.258 3.913 4.170 0.001 0.000 0.248 208 I C 2.421 178.434 176.117 -0.174 0.000 1.115 208 I CA 0.831 62.057 61.300 -0.123 0.000 1.392 208 I CB -0.153 37.808 38.000 -0.065 0.000 1.065 208 I HN 0.092 nan 8.210 nan 0.000 0.418 209 M N 0.146 119.571 119.600 -0.292 0.000 2.200 209 M HA -0.062 4.419 4.480 0.001 0.000 0.265 209 M C 2.596 178.820 176.300 -0.126 0.000 1.066 209 M CA 1.581 56.693 55.300 -0.313 0.000 1.127 209 M CB -1.372 30.819 32.600 -0.681 0.000 1.379 209 M HN 0.257 nan 8.290 nan 0.000 0.420 210 A N 0.853 123.626 122.820 -0.078 0.000 1.865 210 A HA -0.241 4.080 4.320 0.001 0.000 0.217 210 A C 2.310 179.882 177.584 -0.021 0.000 1.191 210 A CA 2.366 54.397 52.037 -0.009 0.000 0.623 210 A CB -0.754 18.249 19.000 0.005 0.000 0.826 210 A HN 0.557 nan 8.150 nan 0.000 0.444 211 K N -0.750 119.624 120.400 -0.043 0.000 2.025 211 K HA -0.114 4.207 4.320 0.001 0.000 0.207 211 K C 1.729 178.308 176.600 -0.035 0.000 1.049 211 K CA 1.659 57.922 56.287 -0.039 0.000 0.933 211 K CB -0.276 32.193 32.500 -0.052 0.000 0.714 211 K HN 0.311 nan 8.250 nan 0.000 0.438 212 I N 1.759 122.296 120.570 -0.055 0.000 2.315 212 I HA -0.192 3.979 4.170 0.001 0.000 0.248 212 I C 2.352 178.466 176.117 -0.006 0.000 1.117 212 I CA 1.050 62.334 61.300 -0.027 0.000 1.404 212 I CB -0.753 37.197 38.000 -0.083 0.000 1.071 212 I HN 0.266 nan 8.210 nan 0.000 0.419 213 I N 0.591 121.146 120.570 -0.025 0.000 2.202 213 I HA -0.291 3.879 4.170 0.001 0.000 0.242 213 I C 2.157 178.279 176.117 0.009 0.000 1.091 213 I CA 1.307 62.603 61.300 -0.007 0.000 1.368 213 I CB -0.345 37.666 38.000 0.018 0.000 1.058 213 I HN 0.164 nan 8.210 nan 0.000 0.410 214 D N 0.879 121.286 120.400 0.013 0.000 2.123 214 D HA -0.223 4.418 4.640 0.001 0.000 0.196 214 D C 2.051 178.363 176.300 0.020 0.000 0.992 214 D CA 1.214 55.224 54.000 0.017 0.000 0.833 214 D CB -0.238 40.570 40.800 0.014 0.000 0.954 214 D HN 0.270 nan 8.370 nan 0.000 0.455 215 K N 0.837 121.254 120.400 0.028 0.000 1.985 215 K HA -0.120 4.201 4.320 0.001 0.000 0.210 215 K C 2.064 178.704 176.600 0.067 0.000 1.047 215 K CA 1.072 57.391 56.287 0.053 0.000 0.932 215 K CB -0.155 32.389 32.500 0.074 0.000 0.716 215 K HN -0.062 nan 8.250 nan 0.000 0.439 216 V N 1.972 121.921 119.914 0.058 0.000 2.343 216 V HA -0.215 3.906 4.120 0.001 0.000 0.247 216 V C 2.127 178.207 176.094 -0.023 0.000 1.051 216 V CA 1.948 64.240 62.300 -0.013 0.000 1.036 216 V CB -0.481 31.288 31.823 -0.091 0.000 0.654 216 V HN 0.405 nan 8.190 nan 0.000 0.451 217 E N 0.167 120.362 120.200 -0.008 0.000 2.110 217 E HA -0.233 4.118 4.350 0.001 0.000 0.193 217 E C 2.161 178.764 176.600 0.005 0.000 0.988 217 E CA 1.187 57.586 56.400 -0.002 0.000 0.804 217 E CB -0.274 29.432 29.700 0.011 0.000 0.745 217 E HN 0.592 nan 8.360 nan 0.000 0.458 218 N N 1.258 119.966 118.700 0.012 0.000 2.216 218 N HA -0.164 4.577 4.740 0.001 0.000 0.183 218 N C 1.326 176.843 175.510 0.012 0.000 1.017 218 N CA 1.056 54.114 53.050 0.014 0.000 0.861 218 N CB 0.219 38.717 38.487 0.018 0.000 0.986 218 N HN 0.251 nan 8.380 nan 0.000 0.428 219 E N -0.961 119.247 120.200 0.013 0.000 2.230 219 E HA -0.034 4.316 4.350 0.001 0.000 0.192 219 E C 1.421 178.015 176.600 -0.010 0.000 0.987 219 E CA 1.316 57.722 56.400 0.009 0.000 0.841 219 E CB 0.193 29.909 29.700 0.026 0.000 0.783 219 E HN 0.535 nan 8.360 nan 0.000 0.481 220 T N -3.939 110.602 114.554 -0.020 0.000 2.971 220 T HA 0.261 4.612 4.350 0.001 0.000 0.252 220 T C 1.626 176.318 174.700 -0.014 0.000 1.022 220 T CA 0.445 62.529 62.100 -0.028 0.000 0.980 220 T CB 0.777 69.614 68.868 -0.051 0.000 1.044 220 T HN 0.201 nan 8.240 nan 0.000 0.501 221 G N 1.316 110.112 108.800 -0.006 0.000 2.168 221 G HA2 -0.238 3.722 3.960 0.001 0.000 0.263 221 G HA3 -0.238 3.722 3.960 0.001 0.000 0.263 221 G C -0.230 174.673 174.900 0.005 0.000 0.977 221 G CA 0.434 45.536 45.100 0.003 0.000 0.659 221 G HN 0.686 nan 8.290 nan 0.000 0.533 222 E N 0.149 120.347 120.200 -0.003 0.000 2.202 222 E HA 0.501 4.851 4.350 0.001 0.000 0.272 222 E C -0.051 176.551 176.600 0.004 0.000 0.951 222 E CA -1.046 55.355 56.400 0.001 0.000 0.813 222 E CB 1.066 30.760 29.700 -0.009 0.000 1.151 222 E HN -0.010 nan 8.360 nan 0.000 0.398 223 K N 2.319 122.730 120.400 0.018 0.000 2.218 223 K HA 0.329 4.650 4.320 0.001 0.000 0.276 223 K C -0.216 176.395 176.600 0.017 0.000 1.022 223 K CA -0.263 56.042 56.287 0.029 0.000 0.946 223 K CB 0.663 33.195 32.500 0.054 0.000 1.000 223 K HN 0.307 nan 8.250 nan 0.000 0.468 224 K N 0.680 121.092 120.400 0.019 0.000 2.480 224 K HA 0.525 4.846 4.320 0.001 0.000 0.258 224 K C -0.132 176.494 176.600 0.043 0.000 0.990 224 K CA -0.698 55.590 56.287 0.001 0.000 0.857 224 K CB 2.230 34.708 32.500 -0.037 0.000 1.384 224 K HN 0.659 nan 8.250 nan 0.000 0.446 225 T N -0.738 113.834 114.554 0.030 0.000 2.681 225 T HA 0.652 5.003 4.350 0.001 0.000 0.296 225 T C -2.074 172.678 174.700 0.086 0.000 1.157 225 T CA -0.553 61.601 62.100 0.091 0.000 1.025 225 T CB 0.933 69.879 68.868 0.130 0.000 1.441 225 T HN 0.544 nan 8.240 nan 0.000 0.504 226 W N 2.629 123.878 121.300 -0.084 0.000 3.036 226 W HA 0.609 5.270 4.660 0.001 0.000 0.337 226 W C -2.230 174.329 176.519 0.066 0.000 1.055 226 W CA -1.825 55.463 57.345 -0.095 0.000 1.248 226 W CB 0.700 30.160 29.460 -0.001 0.000 1.335 226 W HN 0.412 nan 8.180 nan 0.000 0.446 227 F N 5.874 125.583 119.950 -0.401 0.000 2.509 227 F HA 0.489 5.016 4.527 0.001 0.000 0.350 227 F C 0.971 176.271 175.800 -0.832 0.000 1.220 227 F CA -1.193 56.480 58.000 -0.546 0.000 1.151 227 F CB -0.651 38.037 39.000 -0.521 0.000 1.379 227 F HN 0.442 nan 8.300 nan 0.000 0.610 228 A N 3.045 125.280 122.820 -0.976 0.000 2.309 228 A HA 0.296 4.616 4.320 0.001 0.000 0.290 228 A C 0.413 177.852 177.584 -0.242 0.000 1.206 228 A CA -0.597 50.727 52.037 -1.188 0.000 0.850 228 A CB -0.020 17.927 19.000 -1.754 0.000 1.118 228 A HN 0.550 nan 8.150 nan 0.000 0.523 229 N N 2.673 121.363 118.700 -0.017 0.000 2.415 229 N HA 0.146 4.886 4.740 0.001 0.000 0.250 229 N C 0.779 176.339 175.510 0.084 0.000 1.127 229 N CA -0.370 52.708 53.050 0.046 0.000 0.945 229 N CB 0.173 38.673 38.487 0.022 0.000 1.196 229 N HN 0.619 nan 8.380 nan 0.000 0.499 230 I N -0.413 120.113 120.570 -0.073 0.000 3.578 230 I HA 0.174 4.344 4.170 0.001 0.000 0.295 230 I C 0.096 176.083 176.117 -0.217 0.000 1.280 230 I CA -0.194 60.926 61.300 -0.300 0.000 1.347 230 I CB -0.459 37.377 38.000 -0.274 0.000 1.051 230 I HN 0.105 nan 8.210 nan 0.000 0.460 231 T N 3.472 117.947 114.554 -0.132 0.000 2.765 231 T HA 0.338 4.688 4.350 0.001 0.000 0.275 231 T C 0.191 174.827 174.700 -0.106 0.000 1.007 231 T CA 0.877 62.913 62.100 -0.108 0.000 1.175 231 T CB 0.080 68.893 68.868 -0.092 0.000 0.993 231 T HN 0.729 nan 8.240 nan 0.000 0.510 232 A N 3.739 126.505 122.820 -0.090 0.000 2.526 232 A HA 0.505 4.825 4.320 0.001 0.000 0.306 232 A C -1.255 176.298 177.584 -0.051 0.000 1.088 232 A CA -0.979 51.013 52.037 -0.075 0.000 0.600 232 A CB 0.434 19.375 19.000 -0.098 0.000 1.423 232 A HN 0.599 nan 8.150 nan 0.000 0.582 233 D N 0.075 120.451 120.400 -0.039 0.000 2.378 233 D HA 0.235 4.876 4.640 0.001 0.000 0.238 233 D C 1.497 177.787 176.300 -0.016 0.000 1.180 233 D CA -0.068 53.919 54.000 -0.022 0.000 0.895 233 D CB 0.898 41.688 40.800 -0.017 0.000 1.192 233 D HN 0.540 nan 8.370 nan 0.000 0.438 234 L N 2.158 123.382 121.223 0.003 0.000 1.991 234 L HA -0.258 4.083 4.340 0.001 0.000 0.221 234 L C 2.179 179.070 176.870 0.035 0.000 1.079 234 L CA 1.817 56.676 54.840 0.032 0.000 0.778 234 L CB -0.608 41.471 42.059 0.033 0.000 0.893 234 L HN 0.483 nan 8.230 nan 0.000 0.437 235 L N -1.134 120.101 121.223 0.019 0.000 2.046 235 L HA -0.208 4.132 4.340 0.001 0.000 0.208 235 L C 2.512 179.380 176.870 -0.003 0.000 1.077 235 L CA 1.282 56.134 54.840 0.020 0.000 0.747 235 L CB -0.671 41.395 42.059 0.011 0.000 0.896 235 L HN 0.274 nan 8.230 nan 0.000 0.432 236 E N -0.053 120.129 120.200 -0.030 0.000 2.077 236 E HA -0.204 4.147 4.350 0.001 0.000 0.193 236 E C 2.267 178.798 176.600 -0.115 0.000 0.989 236 E CA 1.341 57.698 56.400 -0.071 0.000 0.800 236 E CB -0.223 29.428 29.700 -0.083 0.000 0.746 236 E HN 0.360 nan 8.360 nan 0.000 0.452 237 M N 0.142 119.685 119.600 -0.094 0.000 2.108 237 M HA -0.205 4.276 4.480 0.001 0.000 0.261 237 M C 2.033 178.289 176.300 -0.074 0.000 1.066 237 M CA 1.495 56.726 55.300 -0.115 0.000 1.107 237 M CB -0.356 32.205 32.600 -0.065 0.000 1.356 237 M HN 0.138 nan 8.290 nan 0.000 0.406 238 E N 0.145 120.345 120.200 0.001 0.000 2.058 238 E HA -0.242 4.109 4.350 0.001 0.000 0.194 238 E C 2.044 178.662 176.600 0.029 0.000 0.997 238 E CA 1.318 57.751 56.400 0.055 0.000 0.801 238 E CB -0.169 29.596 29.700 0.108 0.000 0.746 238 E HN 0.597 nan 8.360 nan 0.000 0.450 239 Q N 0.235 120.027 119.800 -0.015 0.000 2.124 239 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 239 Q C 2.187 178.144 176.000 -0.072 0.000 0.977 239 Q CA 1.247 57.034 55.803 -0.027 0.000 0.850 239 Q CB -0.080 28.638 28.738 -0.034 0.000 0.901 239 Q HN 0.139 nan 8.270 nan 0.000 0.429 240 R N 0.117 120.502 120.500 -0.191 0.000 2.090 240 R HA -0.014 4.327 4.340 0.001 0.000 0.228 240 R C 2.253 178.474 176.300 -0.132 0.000 1.110 240 R CA 0.722 56.608 56.100 -0.357 0.000 0.973 240 R CB -0.146 29.540 30.300 -1.024 0.000 0.869 240 R HN 0.196 nan 8.270 nan 0.000 0.440 241 L N 0.589 121.750 121.223 -0.103 0.000 2.042 241 L HA -0.216 4.125 4.340 0.001 0.000 0.210 241 L C 2.552 179.275 176.870 -0.245 0.000 1.076 241 L CA 1.507 56.318 54.840 -0.049 0.000 0.749 241 L CB -0.392 41.733 42.059 0.109 0.000 0.893 241 L HN 0.305 nan 8.230 nan 0.000 0.432 242 E N -0.069 120.010 120.200 -0.202 0.000 2.110 242 E HA -0.190 4.160 4.350 0.001 0.000 0.193 242 E C 2.216 178.695 176.600 -0.203 0.000 0.988 242 E CA 1.235 57.440 56.400 -0.325 0.000 0.804 242 E CB 0.157 29.817 29.700 -0.068 0.000 0.745 242 E HN 0.250 nan 8.360 nan 0.000 0.458 243 V N 1.309 121.201 119.914 -0.036 0.000 2.295 243 V HA -0.277 3.844 4.120 0.001 0.000 0.246 243 V C 2.427 178.562 176.094 0.068 0.000 1.049 243 V CA 1.556 63.898 62.300 0.071 0.000 1.024 243 V CB -0.450 31.515 31.823 0.237 0.000 0.648 243 V HN 0.345 nan 8.190 nan 0.000 0.447 244 L N 0.093 121.369 121.223 0.088 0.000 1.989 244 L HA -0.199 4.142 4.340 0.001 0.000 0.211 244 L C 2.778 179.629 176.870 -0.032 0.000 1.071 244 L CA 1.811 56.694 54.840 0.071 0.000 0.749 244 L CB -0.963 41.137 42.059 0.069 0.000 0.890 244 L HN 0.366 nan 8.230 nan 0.000 0.431 245 A N -0.063 122.636 122.820 -0.202 0.000 1.877 245 A HA -0.244 4.077 4.320 0.001 0.000 0.216 245 A C 1.931 179.451 177.584 -0.107 0.000 1.186 245 A CA 2.088 53.987 52.037 -0.230 0.000 0.620 245 A CB -0.618 17.986 19.000 -0.660 0.000 0.822 245 A HN 0.377 nan 8.150 nan 0.000 0.443 246 D N -0.174 120.161 120.400 -0.108 0.000 2.182 246 D HA -0.093 4.548 4.640 0.001 0.000 0.201 246 D C 1.584 177.885 176.300 0.002 0.000 0.986 246 D CA 0.934 54.914 54.000 -0.034 0.000 0.847 246 D CB -0.227 40.560 40.800 -0.022 0.000 0.942 246 D HN 0.455 nan 8.370 nan 0.000 0.467 247 L N -0.768 120.464 121.223 0.016 0.000 2.591 247 L HA 0.176 4.517 4.340 0.001 0.000 0.228 247 L C 1.466 178.363 176.870 0.045 0.000 1.133 247 L CA 0.286 55.148 54.840 0.037 0.000 0.880 247 L CB 0.054 42.148 42.059 0.058 0.000 1.033 247 L HN 0.109 nan 8.230 nan 0.000 0.450 248 G N 0.456 109.279 108.800 0.038 0.000 2.155 248 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 248 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 248 G C 0.388 175.329 174.900 0.069 0.000 0.983 248 G CA 0.058 45.188 45.100 0.050 0.000 0.676 248 G HN 0.244 nan 8.290 nan 0.000 0.528 249 L N -1.062 120.213 121.223 0.085 0.000 2.473 249 L HA 0.317 4.657 4.340 0.001 0.000 0.265 249 L C 1.787 178.708 176.870 0.086 0.000 1.243 249 L CA 0.635 55.550 54.840 0.125 0.000 0.822 249 L CB 0.356 42.534 42.059 0.197 0.000 1.101 249 L HN 0.177 nan 8.230 nan 0.000 0.507 250 K N -1.122 119.339 120.400 0.101 0.000 2.399 250 K HA 0.207 4.528 4.320 0.001 0.000 0.196 250 K C -0.346 176.149 176.600 -0.175 0.000 1.103 250 K CA -0.024 56.260 56.287 -0.006 0.000 0.986 250 K CB 0.557 33.087 32.500 0.050 0.000 0.952 250 K HN 0.438 nan 8.250 nan 0.000 0.541 251 H N -0.331 118.711 119.070 -0.047 0.000 2.690 251 H HA 0.577 5.134 4.556 0.001 0.000 0.368 251 H C -1.373 173.877 175.328 -0.131 0.000 1.150 251 H CA -0.702 55.288 56.048 -0.096 0.000 1.174 251 H CB 2.073 31.869 29.762 0.056 0.000 1.684 251 H HN 0.134 nan 8.280 nan 0.000 0.538 252 A N 3.267 126.059 122.820 -0.046 0.000 2.343 252 A HA 0.488 4.809 4.320 0.001 0.000 0.308 252 A C -0.765 176.771 177.584 -0.080 0.000 1.092 252 A CA -0.765 51.230 52.037 -0.070 0.000 0.751 252 A CB 0.856 19.826 19.000 -0.051 0.000 1.203 252 A HN 0.721 nan 8.150 nan 0.000 0.452 253 M N 3.677 123.227 119.600 -0.084 0.000 2.238 253 M HA 0.655 5.136 4.480 0.001 0.000 0.350 253 M C -1.783 174.476 176.300 -0.068 0.000 1.138 253 M CA -0.385 54.887 55.300 -0.047 0.000 1.040 253 M CB 1.078 33.681 32.600 0.005 0.000 1.639 253 M HN 0.389 nan 8.290 nan 0.000 0.451 254 V N 3.957 123.815 119.914 -0.094 0.000 2.577 254 V HA 0.285 4.405 4.120 0.001 0.000 0.303 254 V C -1.019 174.991 176.094 -0.139 0.000 1.042 254 V CA -0.938 61.291 62.300 -0.118 0.000 0.872 254 V CB 1.910 33.654 31.823 -0.132 0.000 0.998 254 V HN 0.749 nan 8.190 nan 0.000 0.423 255 D N 3.477 123.804 120.400 -0.121 0.000 2.441 255 D HA 0.088 4.729 4.640 0.001 0.000 0.243 255 D C 1.372 177.573 176.300 -0.165 0.000 1.257 255 D CA 0.110 54.041 54.000 -0.115 0.000 1.027 255 D CB 1.326 42.070 40.800 -0.094 0.000 1.084 255 D HN 0.500 nan 8.370 nan 0.000 0.514 256 V N 0.546 120.295 119.914 -0.275 0.000 2.407 256 V HA -0.229 3.892 4.120 0.001 0.000 0.248 256 V C 1.956 177.865 176.094 -0.309 0.000 1.055 256 V CA 0.976 63.050 62.300 -0.378 0.000 1.049 256 V CB -0.733 30.625 31.823 -0.775 0.000 0.662 256 V HN 0.286 nan 8.190 nan 0.000 0.455 257 V N 0.443 120.219 119.914 -0.231 0.000 2.358 257 V HA -0.171 3.950 4.120 0.001 0.000 0.246 257 V C 2.527 178.570 176.094 -0.085 0.000 1.047 257 V CA 2.480 64.725 62.300 -0.091 0.000 1.035 257 V CB -0.522 31.333 31.823 0.054 0.000 0.658 257 V HN 0.459 nan 8.190 nan 0.000 0.452 258 I N -0.251 120.279 120.570 -0.067 0.000 2.315 258 I HA -0.208 3.962 4.170 0.001 0.000 0.248 258 I C 2.541 178.615 176.117 -0.070 0.000 1.117 258 I CA 1.588 62.859 61.300 -0.047 0.000 1.404 258 I CB -0.525 37.452 38.000 -0.039 0.000 1.071 258 I HN 0.301 nan 8.210 nan 0.000 0.419 259 T N 0.243 114.737 114.554 -0.100 0.000 2.684 259 T HA 0.023 4.374 4.350 0.001 0.000 0.267 259 T C 0.887 175.534 174.700 -0.088 0.000 1.036 259 T CA 1.387 63.435 62.100 -0.086 0.000 1.148 259 T CB -0.474 68.337 68.868 -0.095 0.000 0.863 259 T HN 0.666 nan 8.240 nan 0.000 0.436 260 G N -0.973 107.723 108.800 -0.174 0.000 2.619 260 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 260 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 260 G C 0.045 174.840 174.900 -0.175 0.000 1.256 260 G CA -0.318 44.655 45.100 -0.212 0.000 0.826 260 G HN 0.360 nan 8.290 nan 0.000 0.619 261 W N 0.527 121.877 121.300 0.084 0.000 2.467 261 W HA 0.204 4.864 4.660 0.001 0.000 0.275 261 W C 2.481 179.044 176.519 0.074 0.000 1.239 261 W CA 1.019 58.414 57.345 0.082 0.000 1.266 261 W CB 0.002 29.491 29.460 0.049 0.000 1.112 261 W HN 0.920 nan 8.180 nan 0.000 0.576 262 G N 0.209 109.153 108.800 0.240 0.000 2.443 262 G HA2 -0.031 3.930 3.960 0.001 0.000 0.219 262 G HA3 -0.031 3.930 3.960 0.001 0.000 0.219 262 G C 1.436 176.412 174.900 0.127 0.000 1.131 262 G CA 1.122 46.317 45.100 0.158 0.000 0.775 262 G HN 0.293 nan 8.290 nan 0.000 0.547 263 A N -0.908 121.987 122.820 0.125 0.000 2.456 263 A HA 0.509 4.829 4.320 0.001 0.000 0.237 263 A C 1.774 179.459 177.584 0.170 0.000 1.217 263 A CA 0.028 52.150 52.037 0.143 0.000 0.962 263 A CB 0.077 19.144 19.000 0.111 0.000 1.079 263 A HN 0.222 nan 8.150 nan 0.000 0.536 264 L N 0.525 121.835 121.223 0.145 0.000 2.056 264 L HA -0.003 4.337 4.340 0.001 0.000 0.207 264 L C 2.270 179.227 176.870 0.145 0.000 1.078 264 L CA 2.168 57.082 54.840 0.123 0.000 0.749 264 L CB -0.636 41.504 42.059 0.135 0.000 0.901 264 L HN 0.498 nan 8.230 nan 0.000 0.433 265 R N -1.975 118.639 120.500 0.190 0.000 2.096 265 R HA -0.247 4.094 4.340 0.001 0.000 0.235 265 R C 2.397 178.780 176.300 0.138 0.000 1.127 265 R CA 1.776 57.978 56.100 0.169 0.000 0.968 265 R CB -0.539 29.863 30.300 0.170 0.000 0.861 265 R HN 0.469 nan 8.270 nan 0.000 0.440 266 Y N 1.200 121.527 120.300 0.045 0.000 2.145 266 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 266 Y C 1.984 177.891 175.900 0.011 0.000 1.145 266 Y CA 1.460 59.572 58.100 0.019 0.000 1.148 266 Y CB -0.240 38.229 38.460 0.015 0.000 0.981 266 Y HN -0.016 nan 8.280 nan 0.000 0.507 267 I N 0.905 121.413 120.570 -0.104 0.000 2.208 267 I HA -0.293 3.878 4.170 0.001 0.000 0.245 267 I C 2.626 178.651 176.117 -0.152 0.000 1.097 267 I CA 1.555 62.745 61.300 -0.184 0.000 1.363 267 I CB -1.319 36.655 38.000 -0.043 0.000 1.051 267 I HN 0.308 nan 8.210 nan 0.000 0.413 268 R N 1.412 121.875 120.500 -0.063 0.000 2.081 268 R HA -0.195 4.146 4.340 0.001 0.000 0.235 268 R C 1.621 177.888 176.300 -0.054 0.000 1.131 268 R CA 1.880 57.964 56.100 -0.028 0.000 0.960 268 R CB -0.525 29.798 30.300 0.038 0.000 0.856 268 R HN 0.311 nan 8.270 nan 0.000 0.436 269 D N 0.720 121.069 120.400 -0.085 0.000 2.144 269 D HA -0.140 4.501 4.640 0.001 0.000 0.200 269 D C 1.871 178.058 176.300 -0.188 0.000 0.978 269 D CA 0.651 54.590 54.000 -0.102 0.000 0.833 269 D CB -0.208 40.550 40.800 -0.070 0.000 0.961 269 D HN 0.134 nan 8.370 nan 0.000 0.470 270 L N 1.089 122.120 121.223 -0.321 0.000 2.017 270 L HA -0.047 4.293 4.340 0.001 0.000 0.208 270 L C 2.162 178.889 176.870 -0.239 0.000 1.073 270 L CA 1.686 56.291 54.840 -0.392 0.000 0.745 270 L CB -1.039 40.716 42.059 -0.506 0.000 0.894 270 L HN -0.030 nan 8.230 nan 0.000 0.432 271 A N -0.493 122.276 122.820 -0.086 0.000 1.883 271 A HA -0.192 4.129 4.320 0.001 0.000 0.217 271 A C 2.465 180.090 177.584 0.068 0.000 1.186 271 A CA 2.250 54.317 52.037 0.050 0.000 0.624 271 A CB -1.279 17.729 19.000 0.014 0.000 0.822 271 A HN 0.573 nan 8.150 nan 0.000 0.444 272 A N -0.079 122.755 122.820 0.022 0.000 1.883 272 A HA -0.239 4.081 4.320 0.001 0.000 0.217 272 A C 1.798 179.394 177.584 0.019 0.000 1.186 272 A CA 2.111 54.180 52.037 0.054 0.000 0.624 272 A CB -0.783 18.226 19.000 0.015 0.000 0.822 272 A HN 0.463 nan 8.150 nan 0.000 0.444 273 D N -1.450 118.902 120.400 -0.081 0.000 2.149 273 D HA -0.148 4.493 4.640 0.001 0.000 0.198 273 D C 1.400 177.662 176.300 -0.064 0.000 0.990 273 D CA 1.253 55.175 54.000 -0.131 0.000 0.839 273 D CB -0.360 40.278 40.800 -0.270 0.000 0.948 273 D HN 0.571 nan 8.370 nan 0.000 0.460 274 Y N -0.092 120.215 120.300 0.012 0.000 2.583 274 Y HA 0.208 4.758 4.550 0.001 0.000 0.293 274 Y C 1.794 177.729 175.900 0.059 0.000 1.157 274 Y CA 0.498 58.613 58.100 0.026 0.000 1.315 274 Y CB -0.200 38.267 38.460 0.012 0.000 1.021 274 Y HN 0.020 nan 8.280 nan 0.000 0.536 275 G N 0.715 109.652 108.800 0.228 0.000 2.225 275 G HA2 -0.271 3.689 3.960 0.001 0.000 0.264 275 G HA3 -0.271 3.689 3.960 0.001 0.000 0.264 275 G C -0.331 174.744 174.900 0.292 0.000 1.060 275 G CA 0.028 45.295 45.100 0.278 0.000 0.833 275 G HN 0.272 nan 8.290 nan 0.000 0.498 276 L N 0.166 121.503 121.223 0.191 0.000 2.307 276 L HA 0.757 5.097 4.340 0.001 0.000 0.284 276 L C 0.903 177.644 176.870 -0.216 0.000 1.023 276 L CA -0.656 54.154 54.840 -0.051 0.000 0.810 276 L CB 1.827 43.885 42.059 -0.002 0.000 1.231 276 L HN 0.332 nan 8.230 nan 0.000 0.423 277 A N 4.649 127.012 122.820 -0.763 0.000 2.371 277 A HA 0.620 4.941 4.320 0.001 0.000 0.257 277 A C -0.299 177.048 177.584 -0.395 0.000 1.089 277 A CA -0.211 51.353 52.037 -0.788 0.000 0.794 277 A CB 0.099 18.297 19.000 -1.337 0.000 1.029 277 A HN 0.655 nan 8.150 nan 0.000 0.488 278 I N 1.643 122.095 120.570 -0.197 0.000 2.339 278 I HA 0.212 4.383 4.170 0.001 0.000 0.290 278 I C -0.225 175.804 176.117 -0.147 0.000 0.994 278 I CA -0.351 60.868 61.300 -0.134 0.000 1.191 278 I CB 1.390 39.336 38.000 -0.091 0.000 1.343 278 I HN 0.803 nan 8.210 nan 0.000 0.458 279 H N 4.957 123.846 119.070 -0.302 0.000 2.556 279 H HA 0.535 5.092 4.556 0.001 0.000 0.310 279 H C 0.048 175.224 175.328 -0.254 0.000 1.057 279 H CA -0.375 55.428 56.048 -0.408 0.000 1.264 279 H CB 1.192 30.454 29.762 -0.832 0.000 1.404 279 H HN 0.700 nan 8.280 nan 0.000 0.462 280 G N 4.587 113.029 108.800 -0.596 0.000 2.319 280 G HA2 0.145 4.105 3.960 0.001 0.000 0.308 280 G HA3 0.145 4.105 3.960 0.001 0.000 0.308 280 G C -1.041 173.545 174.900 -0.523 0.000 1.117 280 G CA -0.425 44.382 45.100 -0.488 0.000 0.903 280 G HN 0.749 nan 8.290 nan 0.000 0.436 281 H N 2.496 121.277 119.070 -0.480 0.000 2.458 281 H HA 0.259 4.815 4.556 0.001 0.000 0.330 281 H C 0.792 175.874 175.328 -0.410 0.000 1.111 281 H CA -0.622 55.116 56.048 -0.517 0.000 1.245 281 H CB 1.470 31.014 29.762 -0.364 0.000 1.456 281 H HN 0.651 nan 8.280 nan 0.000 0.488 282 R N 3.024 123.187 120.500 -0.562 0.000 2.515 282 R HA 0.397 4.738 4.340 0.001 0.000 0.294 282 R C 0.169 176.461 176.300 -0.014 0.000 1.021 282 R CA -0.411 55.520 56.100 -0.282 0.000 1.081 282 R CB 0.084 30.157 30.300 -0.377 0.000 1.263 282 R HN 0.356 nan 8.270 nan 0.000 0.557 283 A N 1.779 124.678 122.820 0.131 0.000 2.591 283 A HA 0.058 4.379 4.320 0.001 0.000 0.244 283 A C 0.936 178.548 177.584 0.048 0.000 1.031 283 A CA 1.088 53.219 52.037 0.156 0.000 0.767 283 A CB -0.209 18.897 19.000 0.176 0.000 0.942 283 A HN 0.868 nan 8.150 nan 0.000 0.514 284 M N 0.627 120.210 119.600 -0.029 0.000 3.053 284 M HA -0.294 4.186 4.480 0.001 0.000 0.222 284 M C 1.100 177.270 176.300 -0.216 0.000 0.556 284 M CA 1.919 57.177 55.300 -0.071 0.000 0.851 284 M CB -1.990 30.625 32.600 0.025 0.000 3.027 284 M HN 1.291 nan 8.290 nan 0.000 0.301 285 H N 0.201 119.117 119.070 -0.257 0.000 2.357 285 H HA 0.111 4.667 4.556 0.001 0.000 0.296 285 H C 1.682 176.547 175.328 -0.772 0.000 1.108 285 H CA 2.484 58.158 56.048 -0.624 0.000 1.273 285 H CB -0.874 28.647 29.762 -0.401 0.000 1.367 285 H HN 0.541 nan 8.280 nan 0.000 0.498 286 A N 1.179 123.194 122.820 -1.343 0.000 2.125 286 A HA 0.042 4.362 4.320 0.001 0.000 0.219 286 A C 2.622 179.961 177.584 -0.407 0.000 1.156 286 A CA 1.229 52.775 52.037 -0.818 0.000 0.671 286 A CB -1.205 17.384 19.000 -0.684 0.000 0.794 286 A HN 0.769 nan 8.150 nan 0.000 0.459 287 A N -0.552 122.059 122.820 -0.348 0.000 2.024 287 A HA 0.072 4.392 4.320 0.001 0.000 0.220 287 A C 1.548 179.148 177.584 0.027 0.000 1.164 287 A CA 1.598 53.580 52.037 -0.092 0.000 0.643 287 A CB -0.597 18.426 19.000 0.038 0.000 0.806 287 A HN 1.220 nan 8.150 nan 0.000 0.451 288 F N -3.345 116.587 119.950 -0.030 0.000 2.856 288 F HA 0.234 4.762 4.527 0.001 0.000 0.338 288 F C 1.392 177.190 175.800 -0.002 0.000 1.100 288 F CA 0.563 58.545 58.000 -0.029 0.000 1.150 288 F CB -0.419 38.535 39.000 -0.076 0.000 1.101 288 F HN 0.027 nan 8.300 nan 0.000 0.548 289 T N -2.793 111.619 114.554 -0.238 0.000 3.022 289 T HA 0.181 4.532 4.350 0.001 0.000 0.250 289 T C 1.782 176.496 174.700 0.024 0.000 1.060 289 T CA 0.448 62.521 62.100 -0.045 0.000 1.013 289 T CB -0.097 68.752 68.868 -0.032 0.000 0.982 289 T HN 0.353 nan 8.240 nan 0.000 0.508 290 R N 1.431 121.924 120.500 -0.011 0.000 2.093 290 R HA 0.130 4.470 4.340 0.001 0.000 0.224 290 R C 0.635 176.963 176.300 0.046 0.000 1.101 290 R CA 0.442 56.553 56.100 0.019 0.000 0.979 290 R CB -0.129 30.161 30.300 -0.016 0.000 0.877 290 R HN 0.249 nan 8.270 nan 0.000 0.441 291 N N 1.558 120.302 118.700 0.074 0.000 2.405 291 N HA 0.024 4.765 4.740 0.001 0.000 0.260 291 N C -1.956 173.607 175.510 0.089 0.000 1.152 291 N CA -1.861 51.259 53.050 0.116 0.000 0.948 291 N CB 1.580 40.175 38.487 0.182 0.000 1.111 291 N HN 0.084 nan 8.380 nan 0.000 0.485 292 P HA -0.050 nan 4.420 nan 0.000 0.237 292 P C 0.040 177.191 177.300 -0.249 0.000 1.178 292 P CA 0.974 63.966 63.100 -0.180 0.000 0.766 292 P CB 0.064 31.565 31.700 -0.332 0.000 0.876 293 Y N -1.875 118.512 120.300 0.144 0.000 2.445 293 Y HA 0.286 4.836 4.550 0.001 0.000 0.247 293 Y C 0.715 176.782 175.900 0.278 0.000 1.129 293 Y CA -0.104 58.109 58.100 0.189 0.000 1.251 293 Y CB 0.234 38.791 38.460 0.162 0.000 1.176 293 Y HN 0.028 nan 8.280 nan 0.000 0.522 294 H N -0.803 118.421 119.070 0.255 0.000 3.087 294 H HA 0.564 5.121 4.556 0.001 0.000 0.348 294 H C 0.004 175.430 175.328 0.163 0.000 1.092 294 H CA -0.146 56.044 56.048 0.237 0.000 1.285 294 H CB 1.197 31.081 29.762 0.204 0.000 1.875 294 H HN 0.258 nan 8.280 nan 0.000 0.512 295 G N 2.575 111.198 108.800 -0.294 0.000 2.280 295 G HA2 -0.025 3.936 3.960 0.001 0.000 0.277 295 G HA3 -0.025 3.936 3.960 0.001 0.000 0.277 295 G C -1.483 173.378 174.900 -0.065 0.000 1.288 295 G CA -0.399 44.516 45.100 -0.309 0.000 1.075 295 G HN 0.630 nan 8.290 nan 0.000 0.480 296 I N 1.394 122.030 120.570 0.110 0.000 2.389 296 I HA 0.478 4.648 4.170 0.001 0.000 0.288 296 I C 0.820 177.091 176.117 0.257 0.000 0.999 296 I CA -0.606 60.834 61.300 0.233 0.000 1.129 296 I CB 1.784 39.920 38.000 0.227 0.000 1.288 296 I HN 0.579 nan 8.210 nan 0.000 0.444 297 S N 4.714 120.524 115.700 0.184 0.000 2.560 297 S HA 0.030 4.500 4.470 0.001 0.000 0.284 297 S C 1.065 175.730 174.600 0.108 0.000 1.327 297 S CA -0.421 57.877 58.200 0.163 0.000 1.055 297 S CB 0.630 63.951 63.200 0.203 0.000 0.868 297 S HN 0.648 nan 8.310 nan 0.000 0.506 298 M N 5.300 124.894 119.600 -0.009 0.000 2.358 298 M HA 0.023 4.504 4.480 0.001 0.000 0.264 298 M C 1.180 177.199 176.300 -0.469 0.000 1.064 298 M CA 1.549 56.646 55.300 -0.337 0.000 1.093 298 M CB -0.740 31.448 32.600 -0.687 0.000 1.401 298 M HN 0.832 nan 8.290 nan 0.000 0.440 299 F N -0.675 119.119 119.950 -0.259 0.000 2.126 299 F HA -0.193 4.335 4.527 0.001 0.000 0.299 299 F C 1.818 177.523 175.800 -0.159 0.000 1.096 299 F CA 1.707 59.644 58.000 -0.106 0.000 1.255 299 F CB -0.301 38.764 39.000 0.107 0.000 0.997 299 F HN -0.021 nan 8.300 nan 0.000 0.479 300 V N 0.446 120.391 119.914 0.051 0.000 2.358 300 V HA -0.299 3.822 4.120 0.001 0.000 0.246 300 V C 2.431 178.406 176.094 -0.198 0.000 1.047 300 V CA 1.789 64.042 62.300 -0.079 0.000 1.035 300 V CB -0.687 31.123 31.823 -0.022 0.000 0.658 300 V HN 0.333 nan 8.190 nan 0.000 0.452 301 L N 0.139 121.277 121.223 -0.141 0.000 2.012 301 L HA -0.204 4.136 4.340 0.001 0.000 0.210 301 L C 2.822 179.558 176.870 -0.223 0.000 1.073 301 L CA 1.755 56.488 54.840 -0.179 0.000 0.748 301 L CB -0.985 41.080 42.059 0.011 0.000 0.891 301 L HN 0.380 nan 8.230 nan 0.000 0.431 302 A N 0.339 122.999 122.820 -0.266 0.000 1.873 302 A HA -0.310 4.011 4.320 0.001 0.000 0.218 302 A C 2.418 179.847 177.584 -0.258 0.000 1.193 302 A CA 2.400 54.277 52.037 -0.267 0.000 0.629 302 A CB -0.596 18.149 19.000 -0.426 0.000 0.826 302 A HN 0.386 nan 8.150 nan 0.000 0.447 303 K N -0.382 119.804 120.400 -0.356 0.000 2.026 303 K HA -0.088 4.233 4.320 0.001 0.000 0.208 303 K C 1.981 178.406 176.600 -0.292 0.000 1.048 303 K CA 1.535 57.648 56.287 -0.290 0.000 0.929 303 K CB -0.348 31.928 32.500 -0.374 0.000 0.713 303 K HN 0.482 nan 8.250 nan 0.000 0.439 304 L N 0.045 121.050 121.223 -0.363 0.000 2.046 304 L HA -0.202 4.139 4.340 0.001 0.000 0.208 304 L C 2.458 179.224 176.870 -0.173 0.000 1.077 304 L CA 1.252 55.876 54.840 -0.360 0.000 0.747 304 L CB -0.608 41.224 42.059 -0.380 0.000 0.896 304 L HN 0.227 nan 8.230 nan 0.000 0.432 305 Y N -0.210 120.083 120.300 -0.011 0.000 2.293 305 Y HA -0.181 4.369 4.550 0.001 0.000 0.291 305 Y C 2.788 178.646 175.900 -0.070 0.000 1.137 305 Y CA 0.985 59.072 58.100 -0.021 0.000 1.202 305 Y CB -0.599 37.815 38.460 -0.077 0.000 0.990 305 Y HN 0.108 nan 8.280 nan 0.000 0.537 306 R N 0.393 120.904 120.500 0.019 0.000 2.066 306 R HA -0.135 4.205 4.340 0.001 0.000 0.232 306 R C 2.044 178.326 176.300 -0.031 0.000 1.131 306 R CA 1.362 57.438 56.100 -0.041 0.000 0.955 306 R CB -0.520 29.701 30.300 -0.132 0.000 0.851 306 R HN 0.324 nan 8.270 nan 0.000 0.432 307 L N 0.633 121.784 121.223 -0.119 0.000 2.012 307 L HA -0.227 4.113 4.340 0.001 0.000 0.210 307 L C 2.552 179.409 176.870 -0.023 0.000 1.073 307 L CA 1.460 56.155 54.840 -0.242 0.000 0.748 307 L CB -0.453 41.076 42.059 -0.883 0.000 0.891 307 L HN 0.288 nan 8.230 nan 0.000 0.431 308 I N -0.518 120.087 120.570 0.059 0.000 2.208 308 I HA -0.216 3.955 4.170 0.001 0.000 0.245 308 I C 1.479 177.708 176.117 0.187 0.000 1.097 308 I CA 1.486 62.945 61.300 0.266 0.000 1.363 308 I CB -0.402 37.775 38.000 0.295 0.000 1.051 308 I HN 0.545 nan 8.210 nan 0.000 0.413 309 G N 0.444 109.315 108.800 0.119 0.000 2.161 309 G HA2 -0.092 3.868 3.960 0.001 0.000 0.140 309 G HA3 -0.092 3.868 3.960 0.001 0.000 0.140 309 G C 0.031 174.962 174.900 0.050 0.000 1.040 309 G CA -0.758 44.392 45.100 0.082 0.000 0.735 309 G HN 0.054 nan 8.290 nan 0.000 0.496 310 I N 2.133 122.723 120.570 0.034 0.000 2.505 310 I HA 0.134 4.305 4.170 0.001 0.000 0.287 310 I C 1.001 177.098 176.117 -0.032 0.000 1.104 310 I CA -0.062 61.219 61.300 -0.031 0.000 1.387 310 I CB 0.463 38.410 38.000 -0.089 0.000 1.404 310 I HN 0.120 nan 8.210 nan 0.000 0.528 311 D N 5.089 125.474 120.400 -0.026 0.000 2.144 311 D HA -0.095 4.546 4.640 0.001 0.000 0.200 311 D C 0.386 176.703 176.300 0.027 0.000 0.978 311 D CA 1.301 55.313 54.000 0.020 0.000 0.833 311 D CB 0.475 41.298 40.800 0.039 0.000 0.961 311 D HN 0.617 nan 8.370 nan 0.000 0.470 312 Q N 0.018 119.783 119.800 -0.058 0.000 2.323 312 Q HA 0.590 4.931 4.340 0.001 0.000 0.271 312 Q C -1.369 174.484 176.000 -0.245 0.000 1.048 312 Q CA -0.596 55.164 55.803 -0.072 0.000 0.792 312 Q CB 3.070 31.782 28.738 -0.043 0.000 1.280 312 Q HN -0.057 nan 8.270 nan 0.000 0.441 313 L N 1.657 122.776 121.223 -0.175 0.000 2.470 313 L HA 0.370 4.710 4.340 0.001 0.000 0.268 313 L C -1.090 175.703 176.870 -0.130 0.000 0.964 313 L CA -0.235 54.484 54.840 -0.202 0.000 0.839 313 L CB 1.609 43.568 42.059 -0.168 0.000 1.276 313 L HN 0.687 nan 8.230 nan 0.000 0.403 314 H N 3.912 122.795 119.070 -0.310 0.000 2.928 314 H HA 0.250 4.807 4.556 0.001 0.000 0.338 314 H C 0.544 175.745 175.328 -0.212 0.000 1.047 314 H CA 0.727 56.638 56.048 -0.229 0.000 1.435 314 H CB 1.539 31.116 29.762 -0.309 0.000 1.428 314 H HN 0.626 nan 8.280 nan 0.000 0.590 315 V N -0.319 119.579 119.914 -0.027 0.000 3.411 315 V HA 0.450 4.571 4.120 0.001 0.000 0.287 315 V C 0.784 176.952 176.094 0.124 0.000 1.543 315 V CA 0.399 62.715 62.300 0.027 0.000 1.028 315 V CB 0.478 32.370 31.823 0.116 0.000 0.840 315 V HN 1.086 nan 8.190 nan 0.000 0.435 316 G N 1.381 110.220 108.800 0.065 0.000 2.434 316 G HA2 0.108 4.069 3.960 0.001 0.000 0.671 316 G HA3 0.108 4.069 3.960 0.001 0.000 0.671 316 G C 0.117 175.047 174.900 0.049 0.000 1.280 316 G CA 0.333 45.481 45.100 0.080 0.000 0.975 316 G HN 1.331 nan 8.290 nan 0.000 0.510 317 T N -2.705 111.872 114.554 0.040 0.000 3.228 317 T HA 0.659 5.010 4.350 0.001 0.000 0.278 317 T C 1.380 176.082 174.700 0.003 0.000 1.014 317 T CA 1.521 63.629 62.100 0.013 0.000 0.904 317 T CB 0.350 69.222 68.868 0.006 0.000 1.110 317 T HN 2.650 nan 8.240 nan 0.000 0.541 318 A N 0.306 123.130 122.820 0.006 0.000 2.704 318 A HA 0.123 4.444 4.320 0.001 0.000 0.299 318 A C 1.877 179.456 177.584 -0.010 0.000 1.507 318 A CA 1.138 53.168 52.037 -0.012 0.000 0.776 318 A CB -2.138 16.850 19.000 -0.020 0.000 1.027 318 A HN 2.225 nan 8.150 nan 0.000 0.475 319 G N -2.972 105.829 108.800 0.001 0.000 2.217 319 G HA2 0.078 4.039 3.960 0.001 0.000 0.246 319 G HA3 0.078 4.039 3.960 0.001 0.000 0.246 319 G C 1.379 176.282 174.900 0.004 0.000 0.990 319 G CA 1.207 46.310 45.100 0.004 0.000 0.627 319 G HN 2.266 nan 8.290 nan 0.000 0.522 320 A N 0.365 123.182 122.820 -0.005 0.000 2.072 320 A HA 0.625 4.946 4.320 0.001 0.000 0.216 320 A C 1.735 179.312 177.584 -0.012 0.000 1.156 320 A CA 2.019 54.047 52.037 -0.015 0.000 0.701 320 A CB -0.254 18.720 19.000 -0.042 0.000 0.816 320 A HN 1.748 nan 8.150 nan 0.000 0.458 321 G N -0.765 108.034 108.800 -0.000 0.000 2.613 321 G HA2 0.407 4.367 3.960 0.001 0.000 0.303 321 G HA3 0.407 4.367 3.960 0.001 0.000 0.303 321 G C 0.620 175.535 174.900 0.024 0.000 1.312 321 G CA 0.060 45.164 45.100 0.007 0.000 1.036 321 G HN 0.334 nan 8.290 nan 0.000 0.513 322 K N -1.245 119.172 120.400 0.029 0.000 2.486 322 K HA 0.156 4.476 4.320 0.001 0.000 0.194 322 K C 0.181 176.803 176.600 0.037 0.000 1.033 322 K CA 0.350 56.657 56.287 0.034 0.000 1.004 322 K CB -0.215 32.305 32.500 0.033 0.000 0.798 322 K HN 0.230 nan 8.250 nan 0.000 0.495 323 L N 1.818 123.067 121.223 0.043 0.000 2.331 323 L HA 0.284 4.624 4.340 0.001 0.000 0.275 323 L C 0.239 177.141 176.870 0.052 0.000 1.022 323 L CA -1.146 53.724 54.840 0.049 0.000 0.812 323 L CB 1.609 43.708 42.059 0.067 0.000 1.257 323 L HN 0.091 nan 8.230 nan 0.000 0.435 324 E N 1.757 121.988 120.200 0.050 0.000 2.442 324 E HA 0.317 4.667 4.350 0.001 0.000 0.262 324 E C -0.251 176.395 176.600 0.076 0.000 1.004 324 E CA 0.436 56.868 56.400 0.053 0.000 0.928 324 E CB 1.070 30.797 29.700 0.044 0.000 0.937 324 E HN 0.769 nan 8.360 nan 0.000 0.446 325 G N 4.193 113.031 108.800 0.063 0.000 1.956 325 G HA2 0.019 3.979 3.960 0.001 0.000 0.189 325 G HA3 0.019 3.979 3.960 0.001 0.000 0.189 325 G C -0.932 173.985 174.900 0.028 0.000 1.568 325 G CA -0.771 44.372 45.100 0.073 0.000 1.002 325 G HN 0.457 nan 8.290 nan 0.000 0.653 326 E N 1.493 121.693 120.200 -0.000 0.000 2.349 326 E HA 0.323 4.674 4.350 0.001 0.000 0.262 326 E C 1.420 177.989 176.600 -0.051 0.000 1.088 326 E CA -0.810 55.576 56.400 -0.023 0.000 0.899 326 E CB 1.813 31.497 29.700 -0.027 0.000 1.044 326 E HN 0.507 nan 8.360 nan 0.000 0.420 327 R N 1.677 122.153 120.500 -0.039 0.000 2.097 327 R HA -0.226 4.115 4.340 0.001 0.000 0.236 327 R C 1.024 177.281 176.300 -0.071 0.000 1.135 327 R CA 2.245 58.318 56.100 -0.045 0.000 0.934 327 R CB -0.107 30.176 30.300 -0.028 0.000 0.846 327 R HN 0.557 nan 8.270 nan 0.000 0.431 328 D N 0.153 120.515 120.400 -0.063 0.000 2.178 328 D HA -0.130 4.511 4.640 0.001 0.000 0.201 328 D C 1.940 178.166 176.300 -0.124 0.000 0.980 328 D CA 1.150 55.112 54.000 -0.064 0.000 0.842 328 D CB -0.104 40.678 40.800 -0.030 0.000 0.948 328 D HN 0.380 nan 8.370 nan 0.000 0.472 329 I N 0.640 121.097 120.570 -0.189 0.000 2.286 329 I HA -0.193 3.978 4.170 0.001 0.000 0.245 329 I C 2.190 177.856 176.117 -0.752 0.000 1.104 329 I CA 0.914 61.985 61.300 -0.382 0.000 1.397 329 I CB -0.233 37.581 38.000 -0.311 0.000 1.072 329 I HN -0.048 nan 8.210 nan 0.000 0.417 330 T N 1.427 115.696 114.554 -0.475 0.000 2.720 330 T HA -0.200 4.150 4.350 0.001 0.000 0.268 330 T C 1.883 176.434 174.700 -0.249 0.000 1.037 330 T CA 1.310 63.192 62.100 -0.364 0.000 1.144 330 T CB -0.375 68.440 68.868 -0.088 0.000 0.864 330 T HN 0.169 nan 8.240 nan 0.000 0.444 331 L N 1.672 122.798 121.223 -0.162 0.000 2.079 331 L HA 0.018 4.358 4.340 0.001 0.000 0.210 331 L C 2.497 179.344 176.870 -0.039 0.000 1.081 331 L CA 2.052 56.852 54.840 -0.066 0.000 0.752 331 L CB -1.294 40.742 42.059 -0.038 0.000 0.896 331 L HN 0.289 nan 8.230 nan 0.000 0.433 332 G N -0.822 107.912 108.800 -0.111 0.000 2.491 332 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 332 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 332 G C 1.383 176.349 174.900 0.110 0.000 1.180 332 G CA 1.098 46.221 45.100 0.038 0.000 0.774 332 G HN 0.413 nan 8.290 nan 0.000 0.562 333 F N 0.779 120.739 119.950 0.017 0.000 2.134 333 F HA -0.043 4.484 4.527 0.001 0.000 0.299 333 F C 2.897 178.617 175.800 -0.134 0.000 1.097 333 F CA 0.090 58.013 58.000 -0.129 0.000 1.264 333 F CB -1.295 37.646 39.000 -0.099 0.000 1.001 333 F HN -0.012 nan 8.300 nan 0.000 0.479 334 V N 0.408 120.386 119.914 0.106 0.000 2.255 334 V HA -0.298 3.822 4.120 0.001 0.000 0.247 334 V C 2.198 178.299 176.094 0.012 0.000 1.051 334 V CA 2.253 64.578 62.300 0.041 0.000 1.018 334 V CB -0.607 31.236 31.823 0.035 0.000 0.641 334 V HN 0.194 nan 8.190 nan 0.000 0.445 335 D N -0.294 120.144 120.400 0.064 0.000 2.123 335 D HA -0.166 4.475 4.640 0.001 0.000 0.196 335 D C 1.932 178.286 176.300 0.090 0.000 0.992 335 D CA 1.186 55.258 54.000 0.120 0.000 0.833 335 D CB -0.367 40.585 40.800 0.252 0.000 0.954 335 D HN 0.314 nan 8.370 nan 0.000 0.455 336 L N 0.447 121.654 121.223 -0.027 0.000 2.131 336 L HA -0.084 4.257 4.340 0.001 0.000 0.210 336 L C 2.094 178.719 176.870 -0.408 0.000 1.092 336 L CA 1.239 55.893 54.840 -0.309 0.000 0.759 336 L CB -0.301 41.329 42.059 -0.716 0.000 0.903 336 L HN 0.042 nan 8.230 nan 0.000 0.435 337 L N -1.536 119.516 121.223 -0.286 0.000 2.179 337 L HA -0.060 4.281 4.340 0.001 0.000 0.208 337 L C 2.513 179.197 176.870 -0.309 0.000 1.096 337 L CA 0.778 55.438 54.840 -0.301 0.000 0.779 337 L CB -0.282 41.676 42.059 -0.170 0.000 0.922 337 L HN 0.198 nan 8.230 nan 0.000 0.443 338 R N -0.571 119.797 120.500 -0.219 0.000 2.175 338 R HA 0.111 4.452 4.340 0.001 0.000 0.202 338 R C 0.335 176.532 176.300 -0.171 0.000 1.018 338 R CA -0.033 55.957 56.100 -0.184 0.000 1.029 338 R CB 0.274 30.503 30.300 -0.118 0.000 0.959 338 R HN 0.323 nan 8.270 nan 0.000 0.480 339 E N 1.084 121.204 120.200 -0.133 0.000 2.373 339 E HA -0.018 4.332 4.350 0.001 0.000 0.267 339 E C 0.681 177.240 176.600 -0.067 0.000 1.032 339 E CA 0.048 56.426 56.400 -0.036 0.000 0.889 339 E CB 1.280 31.046 29.700 0.110 0.000 0.984 339 E HN 0.137 nan 8.360 nan 0.000 0.425 340 S N 1.966 117.687 115.700 0.035 0.000 2.446 340 S HA -0.115 4.356 4.470 0.001 0.000 0.225 340 S C 0.665 175.409 174.600 0.239 0.000 1.016 340 S CA 0.490 58.749 58.200 0.098 0.000 0.943 340 S CB 0.020 63.257 63.200 0.062 0.000 0.786 340 S HN 0.654 nan 8.310 nan 0.000 0.508 341 H N -0.038 119.110 119.070 0.130 0.000 2.854 341 H HA 0.376 4.933 4.556 0.001 0.000 0.275 341 H C -1.434 174.005 175.328 0.184 0.000 1.198 341 H CA -1.154 54.977 56.048 0.137 0.000 1.489 341 H CB 0.333 30.110 29.762 0.025 0.000 1.519 341 H HN 0.388 nan 8.280 nan 0.000 0.503 342 Y N 4.704 125.246 120.300 0.404 0.000 2.377 342 Y HA 0.258 4.809 4.550 0.001 0.000 0.330 342 Y C -0.899 175.200 175.900 0.331 0.000 1.108 342 Y CA -0.067 58.228 58.100 0.324 0.000 1.308 342 Y CB 0.461 39.136 38.460 0.358 0.000 1.216 342 Y HN 0.448 nan 8.280 nan 0.000 0.518 343 K N 8.695 128.757 120.400 -0.563 0.000 2.507 343 K HA 0.346 4.666 4.320 0.001 0.000 0.252 343 K C -2.764 173.416 176.600 -0.700 0.000 0.943 343 K CA -1.998 54.022 56.287 -0.445 0.000 0.808 343 K CB 1.789 34.177 32.500 -0.187 0.000 1.142 343 K HN 0.479 nan 8.250 nan 0.000 0.426 344 P HA 0.065 nan 4.420 nan 0.000 0.274 344 P C -0.683 176.562 177.300 -0.093 0.000 1.237 344 P CA -0.289 62.715 63.100 -0.159 0.000 0.793 344 P CB 0.617 32.392 31.700 0.125 0.000 0.977 345 D N 0.161 120.541 120.400 -0.033 0.000 2.361 345 D HA 0.095 4.736 4.640 0.001 0.000 0.239 345 D C 1.774 178.053 176.300 -0.035 0.000 1.200 345 D CA 0.131 54.111 54.000 -0.033 0.000 0.915 345 D CB 0.143 40.937 40.800 -0.010 0.000 1.170 345 D HN 0.530 nan 8.370 nan 0.000 0.444 346 E N 0.747 120.923 120.200 -0.040 0.000 2.160 346 E HA -0.215 4.136 4.350 0.001 0.000 0.195 346 E C 1.239 177.802 176.600 -0.063 0.000 0.991 346 E CA 1.684 58.056 56.400 -0.047 0.000 0.810 346 E CB -1.112 28.563 29.700 -0.041 0.000 0.742 346 E HN 0.735 nan 8.360 nan 0.000 0.466 347 N N -0.577 118.089 118.700 -0.056 0.000 2.314 347 N HA -0.011 4.729 4.740 0.001 0.000 0.200 347 N C -0.053 175.396 175.510 -0.101 0.000 1.135 347 N CA 0.083 53.086 53.050 -0.078 0.000 0.835 347 N CB 0.365 38.823 38.487 -0.048 0.000 0.989 347 N HN 0.123 nan 8.380 nan 0.000 0.478 348 D N 1.837 122.188 120.400 -0.082 0.000 2.380 348 D HA 0.017 4.658 4.640 0.001 0.000 0.230 348 D C 1.200 177.363 176.300 -0.229 0.000 1.154 348 D CA -0.517 53.437 54.000 -0.077 0.000 0.859 348 D CB 1.770 42.605 40.800 0.058 0.000 1.045 348 D HN 0.161 nan 8.370 nan 0.000 0.495 349 V N 1.829 121.447 119.914 -0.492 0.000 3.649 349 V HA 0.179 4.299 4.120 0.001 0.000 0.275 349 V C 1.020 176.703 176.094 -0.686 0.000 1.281 349 V CA 0.315 62.224 62.300 -0.653 0.000 1.143 349 V CB -0.959 30.351 31.823 -0.856 0.000 0.892 349 V HN 0.269 nan 8.190 nan 0.000 0.441 350 F N 0.425 120.146 119.950 -0.383 0.000 2.559 350 F HA 0.423 4.951 4.527 0.001 0.000 0.286 350 F C 1.260 176.685 175.800 -0.625 0.000 1.108 350 F CA -0.174 57.477 58.000 -0.583 0.000 1.436 350 F CB -0.187 38.255 39.000 -0.930 0.000 1.130 350 F HN 0.291 nan 8.300 nan 0.000 0.584 351 H N -0.435 118.615 119.070 -0.032 0.000 2.670 351 H HA 0.678 5.235 4.556 0.001 0.000 0.361 351 H C -0.691 174.692 175.328 0.092 0.000 1.169 351 H CA -0.890 55.096 56.048 -0.103 0.000 1.198 351 H CB 1.911 31.440 29.762 -0.387 0.000 1.700 351 H HN -0.170 nan 8.280 nan 0.000 0.542 352 L N 0.585 122.008 121.223 0.334 0.000 2.303 352 L HA 0.317 4.657 4.340 0.001 0.000 0.266 352 L C 0.233 177.365 176.870 0.436 0.000 1.011 352 L CA -0.945 54.067 54.840 0.286 0.000 0.818 352 L CB 1.876 44.051 42.059 0.194 0.000 1.326 352 L HN 0.638 nan 8.230 nan 0.000 0.435 353 E N 1.581 121.959 120.200 0.296 0.000 2.384 353 E HA 0.064 4.415 4.350 0.001 0.000 0.266 353 E C -0.961 175.871 176.600 0.386 0.000 1.012 353 E CA -0.100 56.498 56.400 0.331 0.000 0.901 353 E CB 0.797 30.619 29.700 0.202 0.000 0.967 353 E HN 0.395 nan 8.360 nan 0.000 0.435 354 Q N 3.485 123.513 119.800 0.379 0.000 2.275 354 Q HA 0.249 4.589 4.340 0.001 0.000 0.258 354 Q C -1.755 174.174 176.000 -0.118 0.000 0.960 354 Q CA -0.587 55.291 55.803 0.124 0.000 0.801 354 Q CB 1.219 29.929 28.738 -0.046 0.000 1.302 354 Q HN 0.375 nan 8.270 nan 0.000 0.433 355 K N 3.343 123.540 120.400 -0.338 0.000 2.249 355 K HA 0.281 4.601 4.320 0.001 0.000 0.280 355 K C -0.321 176.035 176.600 -0.407 0.000 1.033 355 K CA -0.084 55.884 56.287 -0.532 0.000 0.946 355 K CB 0.662 32.619 32.500 -0.905 0.000 1.005 355 K HN 0.612 nan 8.250 nan 0.000 0.469 356 F N 1.544 121.384 119.950 -0.184 0.000 2.678 356 F HA 0.091 4.618 4.527 0.001 0.000 0.305 356 F C 0.200 176.073 175.800 0.122 0.000 1.090 356 F CA -0.250 57.750 58.000 0.000 0.000 1.272 356 F CB -0.131 38.852 39.000 -0.027 0.000 1.060 356 F HN 0.651 nan 8.300 nan 0.000 0.576 357 Y N -0.500 119.862 120.300 0.104 0.000 2.815 357 Y HA -0.517 4.033 4.550 0.001 0.000 0.471 357 Y C 2.236 178.182 175.900 0.077 0.000 1.140 357 Y CA 1.405 59.544 58.100 0.065 0.000 2.728 357 Y CB -1.773 36.703 38.460 0.026 0.000 1.169 357 Y HN 0.034 nan 8.280 nan 0.000 0.620 358 S N 0.432 116.294 115.700 0.269 0.000 2.575 358 S HA 0.229 4.700 4.470 0.001 0.000 0.215 358 S C 0.294 174.967 174.600 0.121 0.000 0.966 358 S CA 0.067 58.355 58.200 0.147 0.000 0.911 358 S CB -0.124 63.139 63.200 0.105 0.000 0.780 358 S HN 0.301 nan 8.310 nan 0.000 0.514 359 I N 3.557 124.228 120.570 0.169 0.000 2.587 359 I HA 0.138 4.308 4.170 0.001 0.000 0.284 359 I C 0.778 176.932 176.117 0.062 0.000 1.134 359 I CA 0.087 61.470 61.300 0.139 0.000 1.410 359 I CB -0.218 37.919 38.000 0.229 0.000 1.392 359 I HN 0.244 nan 8.210 nan 0.000 0.545 360 K N 4.295 124.706 120.400 0.018 0.000 2.187 360 K HA 0.415 4.736 4.320 0.001 0.000 0.247 360 K C 0.227 176.772 176.600 -0.092 0.000 1.019 360 K CA -0.499 55.770 56.287 -0.030 0.000 0.893 360 K CB 0.553 33.040 32.500 -0.022 0.000 1.025 360 K HN 0.726 nan 8.250 nan 0.000 0.500 361 A N 0.822 123.568 122.820 -0.124 0.000 2.354 361 A HA 0.496 4.817 4.320 0.001 0.000 0.269 361 A C -0.367 177.123 177.584 -0.156 0.000 1.109 361 A CA -0.420 51.506 52.037 -0.185 0.000 0.800 361 A CB 0.545 19.426 19.000 -0.198 0.000 1.045 361 A HN 0.694 nan 8.150 nan 0.000 0.489 362 A N 1.441 124.167 122.820 -0.157 0.000 2.303 362 A HA 0.634 4.955 4.320 0.001 0.000 0.317 362 A C -0.627 176.929 177.584 -0.046 0.000 1.149 362 A CA -0.429 51.558 52.037 -0.082 0.000 0.822 362 A CB 0.166 19.117 19.000 -0.081 0.000 1.131 362 A HN 0.732 nan 8.150 nan 0.000 0.493 363 F N 3.230 123.144 119.950 -0.061 0.000 2.462 363 F HA 0.344 4.871 4.527 0.001 0.000 0.360 363 F C -2.007 173.752 175.800 -0.069 0.000 1.134 363 F CA -2.247 55.726 58.000 -0.045 0.000 1.148 363 F CB 0.661 39.652 39.000 -0.015 0.000 1.147 363 F HN 0.273 nan 8.300 nan 0.000 0.550 364 P HA 0.090 nan 4.420 nan 0.000 0.268 364 P C -0.765 176.563 177.300 0.046 0.000 1.204 364 P CA 0.098 63.251 63.100 0.090 0.000 0.768 364 P CB 0.580 32.327 31.700 0.077 0.000 0.842 365 T N 2.320 116.824 114.554 -0.082 0.000 2.815 365 T HA 0.356 4.707 4.350 0.001 0.000 0.289 365 T C -0.248 174.314 174.700 -0.231 0.000 1.000 365 T CA -0.357 61.617 62.100 -0.210 0.000 0.958 365 T CB 0.434 69.042 68.868 -0.434 0.000 0.944 365 T HN 0.094 nan 8.240 nan 0.000 0.442 366 S N 2.606 118.229 115.700 -0.128 0.000 2.442 366 S HA 0.763 5.233 4.470 0.001 0.000 0.297 366 S C -0.210 174.357 174.600 -0.056 0.000 1.131 366 S CA -0.621 57.537 58.200 -0.070 0.000 1.092 366 S CB 1.212 64.397 63.200 -0.025 0.000 0.998 366 S HN 0.728 nan 8.310 nan 0.000 0.478 367 S N 2.183 117.878 115.700 -0.008 0.000 2.565 367 S HA 0.757 5.227 4.470 0.001 0.000 0.269 367 S C -0.687 173.965 174.600 0.086 0.000 1.153 367 S CA 0.191 58.427 58.200 0.059 0.000 0.835 367 S CB 1.280 64.561 63.200 0.134 0.000 1.122 367 S HN 1.694 nan 8.310 nan 0.000 0.462 368 G N 1.037 109.884 108.800 0.078 0.000 3.017 368 G HA2 0.446 4.407 3.960 0.001 0.000 0.680 368 G HA3 0.446 4.407 3.960 0.001 0.000 0.680 368 G C 0.993 175.910 174.900 0.028 0.000 1.179 368 G CA 0.492 45.633 45.100 0.069 0.000 1.142 368 G HN 2.292 nan 8.290 nan 0.000 0.489 369 G N -0.274 108.531 108.800 0.007 0.000 2.137 369 G HA2 -0.114 3.847 3.960 0.001 0.000 0.237 369 G HA3 -0.114 3.847 3.960 0.001 0.000 0.237 369 G C 0.442 175.317 174.900 -0.041 0.000 1.002 369 G CA 0.515 45.607 45.100 -0.013 0.000 0.702 369 G HN 1.461 nan 8.290 nan 0.000 0.515 370 L N 0.644 121.821 121.223 -0.076 0.000 2.307 370 L HA 0.764 5.104 4.340 0.001 0.000 0.282 370 L C 0.732 177.484 176.870 -0.196 0.000 1.051 370 L CA -1.026 53.723 54.840 -0.151 0.000 0.804 370 L CB 1.195 43.191 42.059 -0.106 0.000 1.197 370 L HN 0.577 nan 8.230 nan 0.000 0.431 371 H N 0.410 119.327 119.070 -0.255 0.000 2.977 371 H HA 0.421 4.978 4.556 0.001 0.000 0.350 371 H C -2.583 172.665 175.328 -0.134 0.000 1.238 371 H CA -2.116 53.727 56.048 -0.342 0.000 1.124 371 H CB 0.651 29.999 29.762 -0.691 0.000 1.866 371 H HN 0.130 nan 8.280 nan 0.000 0.550 372 P HA -0.106 nan 4.420 nan 0.000 0.218 372 P C 1.346 178.665 177.300 0.031 0.000 1.146 372 P CA 2.380 65.503 63.100 0.038 0.000 0.813 372 P CB -0.103 31.685 31.700 0.146 0.000 0.778 373 G N -0.710 108.175 108.800 0.142 0.000 2.985 373 G HA2 -0.108 3.852 3.960 0.001 0.000 0.209 373 G HA3 -0.108 3.852 3.960 0.001 0.000 0.209 373 G C 0.849 175.758 174.900 0.015 0.000 1.165 373 G CA 0.180 45.349 45.100 0.115 0.000 0.776 373 G HN 0.358 nan 8.290 nan 0.000 0.541 374 N N 0.156 118.640 118.700 -0.360 0.000 2.240 374 N HA 0.049 4.789 4.740 0.001 0.000 0.240 374 N C 1.423 176.816 175.510 -0.196 0.000 1.277 374 N CA -0.138 52.750 53.050 -0.270 0.000 0.873 374 N CB -0.451 37.788 38.487 -0.413 0.000 1.222 374 N HN 0.433 nan 8.380 nan 0.000 0.507 375 I N -3.592 116.879 120.570 -0.165 0.000 3.228 375 I HA 0.118 4.289 4.170 0.001 0.000 0.279 375 I C 2.131 178.203 176.117 -0.076 0.000 1.221 375 I CA 0.176 61.406 61.300 -0.117 0.000 1.458 375 I CB -0.038 37.889 38.000 -0.122 0.000 1.105 375 I HN -0.062 nan 8.210 nan 0.000 0.445 376 Q N 2.585 122.349 119.800 -0.059 0.000 2.077 376 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 376 Q C -0.371 175.603 176.000 -0.042 0.000 0.989 376 Q CA 2.538 58.313 55.803 -0.047 0.000 0.853 376 Q CB -1.376 27.344 28.738 -0.030 0.000 0.907 376 Q HN 0.381 nan 8.270 nan 0.000 0.418 377 P HA -0.077 nan 4.420 nan 0.000 0.218 377 P C 1.627 178.907 177.300 -0.033 0.000 1.149 377 P CA 0.963 64.042 63.100 -0.036 0.000 0.817 377 P CB -0.059 31.621 31.700 -0.033 0.000 0.785 378 V N -0.279 119.612 119.914 -0.039 0.000 2.323 378 V HA -0.196 3.925 4.120 0.001 0.000 0.244 378 V C 2.354 178.434 176.094 -0.023 0.000 1.041 378 V CA 1.531 63.813 62.300 -0.031 0.000 1.025 378 V CB -1.029 30.772 31.823 -0.037 0.000 0.656 378 V HN 0.037 nan 8.190 nan 0.000 0.451 379 I N 0.217 120.771 120.570 -0.028 0.000 2.286 379 I HA -0.255 3.915 4.170 0.001 0.000 0.248 379 I C 2.591 178.698 176.117 -0.017 0.000 1.115 379 I CA 1.901 63.189 61.300 -0.020 0.000 1.392 379 I CB -0.368 37.614 38.000 -0.030 0.000 1.065 379 I HN 0.452 nan 8.210 nan 0.000 0.418 380 E N 1.498 121.684 120.200 -0.024 0.000 2.077 380 E HA -0.235 4.116 4.350 0.001 0.000 0.193 380 E C 2.241 178.831 176.600 -0.016 0.000 0.989 380 E CA 1.410 57.797 56.400 -0.021 0.000 0.800 380 E CB 0.022 29.706 29.700 -0.025 0.000 0.746 380 E HN 0.484 nan 8.360 nan 0.000 0.452 381 A N 0.676 123.486 122.820 -0.017 0.000 1.874 381 A HA -0.006 4.314 4.320 0.001 0.000 0.214 381 A C 2.042 179.620 177.584 -0.009 0.000 1.189 381 A CA 0.883 52.910 52.037 -0.015 0.000 0.615 381 A CB -0.264 18.724 19.000 -0.019 0.000 0.830 381 A HN 0.306 nan 8.150 nan 0.000 0.443 382 L N -1.221 119.999 121.223 -0.004 0.000 2.585 382 L HA 0.366 4.707 4.340 0.001 0.000 0.226 382 L C 1.193 178.072 176.870 0.015 0.000 1.113 382 L CA 0.235 55.079 54.840 0.006 0.000 0.876 382 L CB -0.592 41.474 42.059 0.012 0.000 1.072 382 L HN 0.623 nan 8.230 nan 0.000 0.468 383 G N 0.774 109.580 108.800 0.010 0.000 2.728 383 G HA2 -0.287 3.674 3.960 0.001 0.000 0.294 383 G HA3 -0.287 3.674 3.960 0.001 0.000 0.294 383 G C 0.517 175.434 174.900 0.029 0.000 1.342 383 G CA -0.059 45.050 45.100 0.015 0.000 0.866 383 G HN 0.195 nan 8.290 nan 0.000 0.534 384 T N -3.247 111.328 114.554 0.036 0.000 3.051 384 T HA 0.200 4.550 4.350 0.001 0.000 0.255 384 T C 0.910 175.683 174.700 0.121 0.000 1.085 384 T CA 1.388 63.522 62.100 0.057 0.000 1.109 384 T CB 0.213 69.106 68.868 0.041 0.000 0.921 384 T HN 0.407 nan 8.240 nan 0.000 0.488 385 D N 2.698 123.169 120.400 0.119 0.000 2.885 385 D HA 0.312 4.953 4.640 0.001 0.000 0.234 385 D C 0.141 176.661 176.300 0.365 0.000 1.129 385 D CA -0.078 54.042 54.000 0.200 0.000 0.991 385 D CB -0.604 40.193 40.800 -0.005 0.000 1.137 385 D HN 0.732 nan 8.370 nan 0.000 0.459 386 I N -3.550 117.247 120.570 0.378 0.000 3.074 386 I HA 0.564 4.734 4.170 0.001 0.000 0.310 386 I C -0.658 175.473 176.117 0.022 0.000 1.153 386 I CA -1.284 60.174 61.300 0.263 0.000 0.993 386 I CB 2.060 40.126 38.000 0.108 0.000 1.237 386 I HN -0.389 nan 8.210 nan 0.000 0.443 387 V N 4.348 124.181 119.914 -0.135 0.000 2.394 387 V HA 0.445 4.565 4.120 0.001 0.000 0.282 387 V C 0.031 176.105 176.094 -0.033 0.000 1.031 387 V CA -0.435 61.742 62.300 -0.204 0.000 0.881 387 V CB 1.343 32.979 31.823 -0.311 0.000 0.982 387 V HN 0.484 nan 8.190 nan 0.000 0.451 388 L N 4.591 125.848 121.223 0.056 0.000 2.309 388 L HA 0.588 4.929 4.340 0.001 0.000 0.282 388 L C -0.092 176.881 176.870 0.170 0.000 1.036 388 L CA -0.233 54.659 54.840 0.087 0.000 0.806 388 L CB 1.561 43.668 42.059 0.081 0.000 1.220 388 L HN 0.538 nan 8.230 nan 0.000 0.429 389 Q N 3.827 123.704 119.800 0.128 0.000 2.330 389 Q HA 0.488 4.829 4.340 0.001 0.000 0.269 389 Q C -1.806 174.255 176.000 0.102 0.000 1.022 389 Q CA -0.756 55.134 55.803 0.146 0.000 0.796 389 Q CB 2.124 30.984 28.738 0.203 0.000 1.271 389 Q HN 0.436 nan 8.270 nan 0.000 0.450 390 L N 3.835 125.116 121.223 0.098 0.000 2.442 390 L HA 0.464 4.805 4.340 0.001 0.000 0.261 390 L C 0.846 177.740 176.870 0.039 0.000 1.000 390 L CA -0.130 54.749 54.840 0.066 0.000 0.882 390 L CB 1.769 43.881 42.059 0.089 0.000 1.207 390 L HN 0.824 nan 8.230 nan 0.000 0.443 391 G N 1.611 110.428 108.800 0.027 0.000 2.658 391 G HA2 0.040 4.000 3.960 0.001 0.000 0.217 391 G HA3 0.040 4.000 3.960 0.001 0.000 0.217 391 G C 1.280 176.187 174.900 0.011 0.000 1.319 391 G CA 0.663 45.779 45.100 0.026 0.000 0.885 391 G HN 0.689 nan 8.290 nan 0.000 0.553 392 G N 0.550 109.348 108.800 -0.003 0.000 2.432 392 G HA2 0.085 4.046 3.960 0.001 0.000 0.219 392 G HA3 0.085 4.046 3.960 0.001 0.000 0.219 392 G C 1.671 176.518 174.900 -0.089 0.000 1.135 392 G CA 1.331 46.428 45.100 -0.005 0.000 0.767 392 G HN 0.707 nan 8.290 nan 0.000 0.550 393 G N -0.586 108.078 108.800 -0.226 0.000 2.625 393 G HA2 0.099 4.059 3.960 0.001 0.000 0.214 393 G HA3 0.099 4.059 3.960 0.001 0.000 0.214 393 G C 1.473 176.277 174.900 -0.160 0.000 1.132 393 G CA 1.588 46.395 45.100 -0.489 0.000 0.782 393 G HN 0.416 nan 8.290 nan 0.000 0.538 394 T N 0.140 114.718 114.554 0.040 0.000 3.114 394 T HA 0.131 4.481 4.350 0.001 0.000 0.240 394 T C 2.071 176.890 174.700 0.197 0.000 0.983 394 T CA -0.193 61.998 62.100 0.152 0.000 1.151 394 T CB -0.053 68.889 68.868 0.123 0.000 0.974 394 T HN 0.076 nan 8.240 nan 0.000 0.442 395 L N 1.436 122.737 121.223 0.129 0.000 2.622 395 L HA 0.214 4.554 4.340 0.001 0.000 0.233 395 L C 2.124 179.102 176.870 0.179 0.000 1.156 395 L CA 0.543 55.450 54.840 0.112 0.000 0.866 395 L CB -0.108 41.978 42.059 0.045 0.000 0.980 395 L HN 0.352 nan 8.230 nan 0.000 0.448 396 G N -2.921 106.071 108.800 0.320 0.000 3.277 396 G HA2 -0.050 3.910 3.960 0.001 0.000 0.243 396 G HA3 -0.050 3.910 3.960 0.001 0.000 0.243 396 G C 0.428 175.553 174.900 0.375 0.000 1.107 396 G CA -0.335 45.010 45.100 0.408 0.000 0.771 396 G HN 0.233 nan 8.290 nan 0.000 0.544 397 H N 2.090 121.336 119.070 0.294 0.000 2.964 397 H HA 0.065 4.621 4.556 0.001 0.000 0.328 397 H C -1.094 174.185 175.328 -0.081 0.000 1.030 397 H CA -1.039 55.030 56.048 0.036 0.000 1.445 397 H CB 1.983 31.814 29.762 0.114 0.000 1.449 397 H HN 0.008 nan 8.280 nan 0.000 0.581 398 P HA -0.157 nan 4.420 nan 0.000 0.216 398 P C 0.511 177.806 177.300 -0.009 0.000 1.150 398 P CA 1.205 64.163 63.100 -0.236 0.000 0.843 398 P CB 0.416 31.892 31.700 -0.372 0.000 0.787 399 D N -0.732 119.810 120.400 0.237 0.000 2.340 399 D HA 0.253 4.893 4.640 0.001 0.000 0.220 399 D C 1.287 177.668 176.300 0.135 0.000 1.039 399 D CA 0.803 54.923 54.000 0.199 0.000 0.866 399 D CB 0.195 41.134 40.800 0.232 0.000 0.913 399 D HN 0.219 nan 8.370 nan 0.000 0.523 400 G N 0.967 109.863 108.800 0.160 0.000 2.570 400 G HA2 -0.161 3.799 3.960 0.001 0.000 0.686 400 G HA3 -0.161 3.799 3.960 0.001 0.000 0.686 400 G C -2.323 172.606 174.900 0.049 0.000 1.257 400 G CA -0.875 44.269 45.100 0.074 0.000 0.846 400 G HN -0.182 nan 8.290 nan 0.000 0.627 401 P HA -0.072 nan 4.420 nan 0.000 0.213 401 P C 2.421 179.693 177.300 -0.046 0.000 1.170 401 P CA 3.145 66.246 63.100 0.002 0.000 0.902 401 P CB -0.074 31.609 31.700 -0.027 0.000 0.789 402 A N 0.085 122.866 122.820 -0.065 0.000 1.884 402 A HA -0.268 4.053 4.320 0.001 0.000 0.219 402 A C 2.386 179.899 177.584 -0.119 0.000 1.197 402 A CA 2.897 54.882 52.037 -0.087 0.000 0.637 402 A CB -1.779 17.175 19.000 -0.076 0.000 0.827 402 A HN 0.221 nan 8.150 nan 0.000 0.450 403 A N -0.794 121.928 122.820 -0.162 0.000 1.908 403 A HA 0.098 4.418 4.320 0.001 0.000 0.218 403 A C 2.471 179.757 177.584 -0.496 0.000 1.181 403 A CA 2.084 53.931 52.037 -0.317 0.000 0.627 403 A CB -1.490 17.295 19.000 -0.358 0.000 0.818 403 A HN 0.872 nan 8.150 nan 0.000 0.445 404 G N -0.448 108.129 108.800 -0.371 0.000 2.446 404 G HA2 -0.051 3.910 3.960 0.001 0.000 0.217 404 G HA3 -0.051 3.910 3.960 0.001 0.000 0.217 404 G C 1.761 176.632 174.900 -0.048 0.000 1.168 404 G CA 1.601 46.617 45.100 -0.141 0.000 0.771 404 G HN 0.833 nan 8.290 nan 0.000 0.551 405 A N 0.714 123.521 122.820 -0.022 0.000 1.902 405 A HA -0.014 4.307 4.320 0.001 0.000 0.217 405 A C 2.457 180.023 177.584 -0.029 0.000 1.181 405 A CA 1.636 53.711 52.037 0.063 0.000 0.623 405 A CB -0.382 18.655 19.000 0.061 0.000 0.818 405 A HN 0.366 nan 8.150 nan 0.000 0.443 406 R N -0.583 119.874 120.500 -0.073 0.000 2.096 406 R HA -0.064 4.277 4.340 0.001 0.000 0.235 406 R C 2.471 178.728 176.300 -0.072 0.000 1.127 406 R CA 1.120 57.179 56.100 -0.068 0.000 0.968 406 R CB -0.480 29.782 30.300 -0.065 0.000 0.861 406 R HN 0.514 nan 8.270 nan 0.000 0.440 407 A N 0.778 123.546 122.820 -0.087 0.000 1.940 407 A HA -0.122 4.199 4.320 0.001 0.000 0.219 407 A C 2.354 179.905 177.584 -0.055 0.000 1.176 407 A CA 1.415 53.444 52.037 -0.014 0.000 0.631 407 A CB -0.468 18.581 19.000 0.081 0.000 0.814 407 A HN 0.112 nan 8.150 nan 0.000 0.446 408 V N 0.040 119.858 119.914 -0.159 0.000 2.307 408 V HA -0.197 3.924 4.120 0.001 0.000 0.245 408 V C 2.684 178.551 176.094 -0.379 0.000 1.045 408 V CA 1.885 63.974 62.300 -0.351 0.000 1.024 408 V CB -0.753 30.613 31.823 -0.763 0.000 0.651 408 V HN 0.448 nan 8.190 nan 0.000 0.449 409 R N 0.021 120.324 120.500 -0.328 0.000 2.120 409 R HA -0.146 4.195 4.340 0.001 0.000 0.234 409 R C 2.253 178.460 176.300 -0.155 0.000 1.123 409 R CA 1.341 57.315 56.100 -0.210 0.000 0.975 409 R CB -0.563 29.677 30.300 -0.098 0.000 0.866 409 R HN 0.645 nan 8.270 nan 0.000 0.446 410 Q N -0.086 119.642 119.800 -0.120 0.000 2.016 410 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 410 Q C 2.221 178.090 176.000 -0.218 0.000 0.978 410 Q CA 1.619 57.361 55.803 -0.102 0.000 0.833 410 Q CB -0.246 28.480 28.738 -0.019 0.000 0.895 410 Q HN 0.331 nan 8.270 nan 0.000 0.427 411 A N 1.104 123.826 122.820 -0.162 0.000 1.917 411 A HA -0.228 4.092 4.320 0.001 0.000 0.219 411 A C 2.064 179.506 177.584 -0.237 0.000 1.182 411 A CA 1.478 53.409 52.037 -0.176 0.000 0.633 411 A CB -0.822 18.114 19.000 -0.107 0.000 0.819 411 A HN 0.336 nan 8.150 nan 0.000 0.448 412 I N -0.387 120.049 120.570 -0.222 0.000 2.179 412 I HA -0.248 3.923 4.170 0.001 0.000 0.242 412 I C 2.044 178.032 176.117 -0.215 0.000 1.088 412 I CA 1.569 62.754 61.300 -0.192 0.000 1.357 412 I CB -0.595 37.306 38.000 -0.165 0.000 1.051 412 I HN 0.258 nan 8.210 nan 0.000 0.409 413 D N 1.178 121.429 120.400 -0.247 0.000 2.116 413 D HA -0.202 4.439 4.640 0.001 0.000 0.193 413 D C 2.240 178.281 176.300 -0.432 0.000 0.998 413 D CA 1.785 55.627 54.000 -0.263 0.000 0.836 413 D CB -0.249 40.430 40.800 -0.201 0.000 0.951 413 D HN 0.370 nan 8.370 nan 0.000 0.449 414 A N 0.861 123.203 122.820 -0.797 0.000 1.865 414 A HA -0.177 4.144 4.320 0.001 0.000 0.217 414 A C 2.456 179.813 177.584 -0.377 0.000 1.191 414 A CA 1.202 52.697 52.037 -0.903 0.000 0.623 414 A CB -0.855 17.505 19.000 -1.068 0.000 0.826 414 A HN 0.234 nan 8.150 nan 0.000 0.444 415 I N -0.533 119.873 120.570 -0.274 0.000 2.264 415 I HA -0.291 3.880 4.170 0.001 0.000 0.248 415 I C 2.393 178.438 176.117 -0.120 0.000 1.111 415 I CA 1.215 62.422 61.300 -0.155 0.000 1.382 415 I CB -0.342 37.585 38.000 -0.122 0.000 1.060 415 I HN 0.296 nan 8.210 nan 0.000 0.418 416 M N -0.285 119.237 119.600 -0.131 0.000 2.374 416 M HA -0.160 4.320 4.480 0.001 0.000 0.264 416 M C 1.488 177.746 176.300 -0.070 0.000 1.067 416 M CA 1.556 56.805 55.300 -0.084 0.000 1.103 416 M CB -0.793 31.762 32.600 -0.074 0.000 1.402 416 M HN 0.368 nan 8.290 nan 0.000 0.444 417 Q N -0.679 119.064 119.800 -0.095 0.000 2.188 417 Q HA 0.312 4.652 4.340 0.001 0.000 0.212 417 Q C 0.934 176.912 176.000 -0.036 0.000 0.846 417 Q CA 0.153 55.924 55.803 -0.052 0.000 0.989 417 Q CB 0.482 29.197 28.738 -0.038 0.000 1.114 417 Q HN 0.637 nan 8.270 nan 0.000 0.488 418 G N 1.730 110.501 108.800 -0.048 0.000 2.187 418 G HA2 -0.288 3.672 3.960 0.001 0.000 0.261 418 G HA3 -0.288 3.672 3.960 0.001 0.000 0.261 418 G C 0.132 175.021 174.900 -0.017 0.000 1.000 418 G CA 0.202 45.284 45.100 -0.029 0.000 0.718 418 G HN 0.411 nan 8.290 nan 0.000 0.519 419 I N 1.425 121.978 120.570 -0.029 0.000 2.312 419 I HA 0.244 4.415 4.170 0.001 0.000 0.291 419 I C -1.831 174.294 176.117 0.013 0.000 1.031 419 I CA -2.303 59.009 61.300 0.021 0.000 1.293 419 I CB 1.217 39.273 38.000 0.094 0.000 1.403 419 I HN -0.162 nan 8.210 nan 0.000 0.484 420 P HA -0.013 nan 4.420 nan 0.000 0.261 420 P C 0.925 178.280 177.300 0.093 0.000 1.173 420 P CA 0.167 63.293 63.100 0.044 0.000 0.760 420 P CB 0.584 32.311 31.700 0.045 0.000 0.783 421 L N 1.871 123.152 121.223 0.097 0.000 2.127 421 L HA -0.193 4.148 4.340 0.001 0.000 0.211 421 L C 1.585 178.573 176.870 0.197 0.000 1.089 421 L CA 1.516 56.446 54.840 0.149 0.000 0.757 421 L CB -0.550 41.610 42.059 0.168 0.000 0.899 421 L HN 0.399 nan 8.230 nan 0.000 0.434 422 D N 0.265 120.779 120.400 0.190 0.000 2.178 422 D HA -0.170 4.471 4.640 0.001 0.000 0.201 422 D C 2.314 178.694 176.300 0.134 0.000 0.980 422 D CA 1.625 55.726 54.000 0.168 0.000 0.842 422 D CB 0.155 41.047 40.800 0.154 0.000 0.948 422 D HN 0.511 nan 8.370 nan 0.000 0.472 423 E N 0.191 120.472 120.200 0.135 0.000 2.042 423 E HA -0.140 4.211 4.350 0.001 0.000 0.189 423 E C 1.931 178.627 176.600 0.161 0.000 0.974 423 E CA 0.547 57.020 56.400 0.122 0.000 0.806 423 E CB -1.339 28.425 29.700 0.108 0.000 0.769 423 E HN 0.439 nan 8.360 nan 0.000 0.451 424 Y N 0.947 121.295 120.300 0.079 0.000 2.298 424 Y HA -0.071 4.479 4.550 0.001 0.000 0.287 424 Y C 2.648 178.669 175.900 0.202 0.000 1.164 424 Y CA 1.532 59.704 58.100 0.119 0.000 1.229 424 Y CB -0.231 38.247 38.460 0.030 0.000 0.977 424 Y HN 0.324 nan 8.280 nan 0.000 0.538 425 A N -0.281 122.682 122.820 0.239 0.000 2.015 425 A HA -0.170 4.151 4.320 0.001 0.000 0.219 425 A C 2.062 179.699 177.584 0.090 0.000 1.163 425 A CA 1.554 53.697 52.037 0.176 0.000 0.646 425 A CB -0.421 18.663 19.000 0.140 0.000 0.806 425 A HN 0.422 nan 8.150 nan 0.000 0.448 426 K N -0.171 120.259 120.400 0.051 0.000 2.152 426 K HA -0.097 4.224 4.320 0.001 0.000 0.206 426 K C 1.465 178.023 176.600 -0.070 0.000 1.048 426 K CA 1.737 58.022 56.287 -0.004 0.000 0.933 426 K CB -0.195 32.303 32.500 -0.004 0.000 0.721 426 K HN 0.667 nan 8.250 nan 0.000 0.447 427 T N -2.558 111.911 114.554 -0.142 0.000 3.214 427 T HA 0.184 4.535 4.350 0.001 0.000 0.264 427 T C -0.533 173.757 174.700 -0.683 0.000 1.012 427 T CA -0.591 61.292 62.100 -0.362 0.000 0.901 427 T CB -0.203 68.402 68.868 -0.439 0.000 1.070 427 T HN 0.043 nan 8.240 nan 0.000 0.561 428 H N -0.282 118.710 119.070 -0.131 0.000 3.162 428 H HA 0.550 5.106 4.556 0.001 0.000 0.309 428 H C 1.100 176.419 175.328 -0.014 0.000 1.156 428 H CA -0.375 55.626 56.048 -0.078 0.000 1.586 428 H CB 1.274 30.993 29.762 -0.072 0.000 1.740 428 H HN 0.095 nan 8.280 nan 0.000 0.525 429 K N 2.071 122.504 120.400 0.055 0.000 2.032 429 K HA -0.187 4.134 4.320 0.001 0.000 0.209 429 K C 1.701 178.362 176.600 0.102 0.000 1.048 429 K CA 2.131 58.449 56.287 0.051 0.000 0.927 429 K CB -0.397 32.115 32.500 0.019 0.000 0.712 429 K HN 0.603 nan 8.250 nan 0.000 0.441 430 E N 0.196 120.461 120.200 0.108 0.000 2.070 430 E HA -0.143 4.208 4.350 0.001 0.000 0.197 430 E C 2.011 178.759 176.600 0.247 0.000 1.004 430 E CA 1.319 57.799 56.400 0.134 0.000 0.805 430 E CB -0.326 29.363 29.700 -0.018 0.000 0.744 430 E HN 0.398 nan 8.360 nan 0.000 0.451 431 L N 0.489 121.818 121.223 0.177 0.000 2.046 431 L HA -0.111 4.230 4.340 0.001 0.000 0.208 431 L C 2.075 179.031 176.870 0.143 0.000 1.077 431 L CA 2.148 57.091 54.840 0.172 0.000 0.747 431 L CB -0.907 41.254 42.059 0.170 0.000 0.896 431 L HN 0.130 nan 8.230 nan 0.000 0.432 432 A N -0.626 122.264 122.820 0.116 0.000 1.902 432 A HA -0.191 4.129 4.320 0.001 0.000 0.217 432 A C 2.322 179.906 177.584 -0.000 0.000 1.181 432 A CA 1.470 53.540 52.037 0.056 0.000 0.623 432 A CB -0.532 18.494 19.000 0.044 0.000 0.818 432 A HN 0.428 nan 8.150 nan 0.000 0.443 433 R N -0.349 120.160 120.500 0.014 0.000 2.120 433 R HA -0.091 4.250 4.340 0.001 0.000 0.234 433 R C 2.345 178.449 176.300 -0.327 0.000 1.123 433 R CA 1.360 57.383 56.100 -0.127 0.000 0.975 433 R CB -0.978 29.291 30.300 -0.053 0.000 0.866 433 R HN 0.558 nan 8.270 nan 0.000 0.446 434 A N 1.076 123.811 122.820 -0.142 0.000 1.872 434 A HA -0.046 4.274 4.320 0.001 0.000 0.214 434 A C 2.330 179.855 177.584 -0.099 0.000 1.187 434 A CA 0.795 52.747 52.037 -0.141 0.000 0.614 434 A CB -0.489 18.705 19.000 0.324 0.000 0.826 434 A HN 0.177 nan 8.150 nan 0.000 0.442 435 L N -0.524 120.683 121.223 -0.027 0.000 2.191 435 L HA -0.191 4.149 4.340 0.001 0.000 0.212 435 L C 2.564 179.354 176.870 -0.133 0.000 1.103 435 L CA 1.652 56.449 54.840 -0.072 0.000 0.769 435 L CB -0.494 41.523 42.059 -0.071 0.000 0.908 435 L HN 0.627 nan 8.230 nan 0.000 0.438 436 E N 0.878 120.975 120.200 -0.172 0.000 2.072 436 E HA -0.271 4.079 4.350 0.001 0.000 0.191 436 E C 2.230 178.670 176.600 -0.267 0.000 0.985 436 E CA 1.307 57.594 56.400 -0.188 0.000 0.801 436 E CB 0.165 29.752 29.700 -0.188 0.000 0.750 436 E HN 0.360 nan 8.360 nan 0.000 0.452 437 K N -0.768 119.359 120.400 -0.455 0.000 2.098 437 K HA -0.064 4.257 4.320 0.001 0.000 0.203 437 K C 1.470 177.746 176.600 -0.540 0.000 1.051 437 K CA 1.033 56.936 56.287 -0.640 0.000 0.957 437 K CB 0.097 31.916 32.500 -1.135 0.000 0.738 437 K HN 0.227 nan 8.250 nan 0.000 0.447 438 W N 0.723 121.870 121.300 -0.254 0.000 2.993 438 W HA 0.293 4.953 4.660 0.001 0.000 0.290 438 W C 1.157 177.512 176.519 -0.272 0.000 1.203 438 W CA 0.480 57.589 57.345 -0.394 0.000 1.582 438 W CB -0.454 28.484 29.460 -0.871 0.000 1.033 438 W HN 0.422 nan 8.180 nan 0.000 0.594 439 G N 1.847 110.633 108.800 -0.024 0.000 2.622 439 G HA2 -0.365 3.595 3.960 0.001 0.000 0.307 439 G HA3 -0.365 3.595 3.960 0.001 0.000 0.307 439 G C 0.082 174.916 174.900 -0.110 0.000 1.226 439 G CA 1.354 46.402 45.100 -0.087 0.000 0.997 439 G HN 0.486 nan 8.290 nan 0.000 0.551 440 H N -1.044 118.161 119.070 0.224 0.000 2.512 440 H HA 0.562 5.119 4.556 0.001 0.000 0.276 440 H C 0.919 176.388 175.328 0.236 0.000 1.126 440 H CA 0.039 56.231 56.048 0.240 0.000 1.060 440 H CB 0.622 30.453 29.762 0.116 0.000 1.646 440 H HN 0.424 nan 8.280 nan 0.000 0.571 441 V N 1.399 121.520 119.914 0.344 0.000 3.139 441 V HA 0.016 4.136 4.120 0.001 0.000 0.307 441 V C 0.307 176.567 176.094 0.277 0.000 1.095 441 V CA 0.502 62.952 62.300 0.250 0.000 1.160 441 V CB 1.097 33.021 31.823 0.167 0.000 1.003 441 V HN 0.370 nan 8.190 nan 0.000 0.489 442 T N 7.621 122.270 114.554 0.158 0.000 2.929 442 T HA 0.396 4.747 4.350 0.001 0.000 0.331 442 T C -2.530 172.225 174.700 0.092 0.000 1.120 442 T CA -0.724 61.442 62.100 0.110 0.000 0.973 442 T CB 0.908 69.816 68.868 0.067 0.000 1.036 442 T HN 0.638 nan 8.240 nan 0.000 0.502 443 P HA 0.251 nan 4.420 nan 0.000 0.262 443 P C -0.582 176.748 177.300 0.049 0.000 1.182 443 P CA -0.074 63.065 63.100 0.064 0.000 0.761 443 P CB 0.587 32.315 31.700 0.046 0.000 0.795 444 V N 0.000 119.941 119.914 0.045 0.000 2.409 444 V HA 0.000 4.121 4.120 0.001 0.000 0.244 444 V CA 0.000 62.323 62.300 0.038 0.000 1.235 444 V CB 0.000 31.846 31.823 0.037 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556