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 3kdn_1_G DATA FIRST_RESID 8 DATA SEQUENCE IYDYYVDKGY EPSKKRDIIA VFRVTPAEGY TIEQAAGAVA AESSTGTWTT DATA SEQUENCE LYPWYEQERW ADLSAKAYDF HDMGDGSWIV RIAYPFHAFE EANLPGLLAS DATA SEQUENCE IAGNIFGMKR VKGLRLEDLY FPEKLIREFD GPAFGIEGVR KMLEIKDRPI DATA SEQUENCE YGVVPKPKVG YSPEEFEKLA YDLLSNGADY MXDDENLTSP WYNRFEERAE DATA SEQUENCE IMAKIIDKVE NETGEKKTWF ANITADLLEM EQRLEVLADL GLKHAMVDVV DATA SEQUENCE ITGWGALRYI RDLAADYGLA IHGHRAMHAA FTRNPYHGIS MFVLAKLYRL DATA SEQUENCE IGIDQLHVGT AGAGKLEGER DITIQNARIL RESHYKPDEN DVFHLEQKFY DATA SEQUENCE SIKAAFPTSS GGLHPGNIQP VIEALGTDIV LQLGGGTLGH PDGPAAGARA DATA SEQUENCE VRQAIDAIMQ GIPLDEYAKT HKELARALEK WGHVTPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.222 176.117 0.175 0.000 1.063 8 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 8 I CB 0.000 37.821 38.000 -0.298 0.000 1.214 9 Y N 2.689 123.149 120.300 0.266 0.000 2.509 9 Y HA 0.204 4.872 4.550 0.196 0.000 0.293 9 Y C 2.713 178.820 175.900 0.345 0.000 1.133 9 Y CA 1.553 59.841 58.100 0.314 0.000 1.283 9 Y CB -1.223 37.341 38.460 0.173 0.000 1.001 9 Y HN 0.670 nan 8.280 nan 0.000 0.555 10 D N -1.014 119.611 120.400 0.375 0.000 2.263 10 D HA -0.261 4.497 4.640 0.196 0.000 0.208 10 D C 1.780 178.212 176.300 0.219 0.000 0.971 10 D CA 1.044 55.194 54.000 0.250 0.000 0.867 10 D CB -1.094 39.805 40.800 0.164 0.000 0.929 10 D HN 0.561 nan 8.370 nan 0.000 0.492 11 Y N -0.660 119.715 120.300 0.126 0.000 2.403 11 Y HA -0.061 4.606 4.550 0.195 0.000 0.291 11 Y C 1.215 176.984 175.900 -0.218 0.000 1.143 11 Y CA 1.293 59.346 58.100 -0.077 0.000 1.257 11 Y CB -0.060 38.300 38.460 -0.167 0.000 0.984 11 Y HN 0.361 nan 8.280 nan 0.000 0.550 12 Y N -1.130 119.242 120.300 0.120 0.000 2.457 12 Y HA 0.239 4.907 4.550 0.197 0.000 0.263 12 Y C 0.184 176.070 175.900 -0.024 0.000 1.164 12 Y CA -0.381 57.729 58.100 0.016 0.000 1.274 12 Y CB 0.237 38.750 38.460 0.088 0.000 1.097 12 Y HN -0.257 nan 8.280 nan 0.000 0.523 13 V N 1.164 121.146 119.914 0.112 0.000 2.427 13 V HA 0.262 4.500 4.120 0.196 0.000 0.286 13 V C -0.565 175.555 176.094 0.044 0.000 1.034 13 V CA -0.512 61.867 62.300 0.131 0.000 0.893 13 V CB 1.591 33.500 31.823 0.143 0.000 0.982 13 V HN 0.063 nan 8.190 nan 0.000 0.452 14 D N 3.237 123.704 120.400 0.112 0.000 2.527 14 D HA 0.216 4.973 4.640 0.196 0.000 0.242 14 D C 0.734 177.163 176.300 0.216 0.000 1.285 14 D CA -0.446 53.609 54.000 0.092 0.000 0.886 14 D CB 1.010 41.818 40.800 0.014 0.000 1.402 14 D HN 0.476 nan 8.370 nan 0.000 0.528 15 K N 0.147 120.664 120.400 0.195 0.000 2.519 15 K HA 0.034 4.471 4.320 0.196 0.000 0.196 15 K C 1.629 178.353 176.600 0.206 0.000 1.041 15 K CA 0.793 57.224 56.287 0.241 0.000 0.954 15 K CB 0.426 33.013 32.500 0.146 0.000 0.774 15 K HN 0.276 nan 8.250 nan 0.000 0.480 16 G N 0.071 108.968 108.800 0.161 0.000 2.939 16 G HA2 -0.125 3.952 3.960 0.196 0.000 0.210 16 G HA3 -0.125 3.952 3.960 0.196 0.000 0.210 16 G C -0.093 174.880 174.900 0.123 0.000 1.160 16 G CA -0.308 44.862 45.100 0.116 0.000 0.770 16 G HN 0.206 nan 8.290 nan 0.000 0.543 17 Y N 1.956 122.287 120.300 0.052 0.000 2.442 17 Y HA 0.416 5.084 4.550 0.196 0.000 0.330 17 Y C 0.282 176.138 175.900 -0.073 0.000 1.129 17 Y CA -0.173 57.916 58.100 -0.018 0.000 1.365 17 Y CB 0.468 38.907 38.460 -0.036 0.000 1.233 17 Y HN 0.110 nan 8.280 nan 0.000 0.529 18 E N 8.039 127.803 120.200 -0.727 0.000 2.113 18 E HA 0.395 4.862 4.350 0.196 0.000 0.273 18 E C -2.916 173.122 176.600 -0.936 0.000 0.924 18 E CA -2.484 53.553 56.400 -0.605 0.000 0.764 18 E CB 0.212 29.706 29.700 -0.344 0.000 1.104 18 E HN 0.543 nan 8.360 nan 0.000 0.406 19 P HA 0.124 nan 4.420 nan 0.000 0.269 19 P C -0.100 177.078 177.300 -0.202 0.000 1.209 19 P CA -0.087 62.804 63.100 -0.347 0.000 0.776 19 P CB 1.315 32.791 31.700 -0.374 0.000 0.876 20 S N 1.785 117.467 115.700 -0.030 0.000 2.430 20 S HA 0.128 4.716 4.470 0.196 0.000 0.289 20 S C 1.179 175.838 174.600 0.097 0.000 1.143 20 S CA -0.667 57.548 58.200 0.026 0.000 1.067 20 S CB -0.016 63.240 63.200 0.094 0.000 0.964 20 S HN 0.241 nan 8.310 nan 0.000 0.485 21 K N 3.240 123.675 120.400 0.058 0.000 2.211 21 K HA -0.061 4.377 4.320 0.196 0.000 0.204 21 K C 1.214 177.961 176.600 0.244 0.000 1.047 21 K CA 0.970 57.329 56.287 0.119 0.000 0.935 21 K CB 0.004 32.543 32.500 0.064 0.000 0.728 21 K HN 0.467 nan 8.250 nan 0.000 0.452 22 K N 0.264 120.758 120.400 0.157 0.000 2.334 22 K HA 0.073 4.511 4.320 0.196 0.000 0.195 22 K C 1.642 178.299 176.600 0.096 0.000 1.045 22 K CA 0.630 56.979 56.287 0.104 0.000 1.004 22 K CB 0.446 32.980 32.500 0.056 0.000 0.837 22 K HN 0.165 nan 8.250 nan 0.000 0.510 23 R N 0.038 120.671 120.500 0.221 0.000 2.394 23 R HA 0.162 4.619 4.340 0.196 0.000 0.220 23 R C -0.283 176.321 176.300 0.507 0.000 0.887 23 R CA -0.114 56.240 56.100 0.424 0.000 1.034 23 R CB 0.774 31.316 30.300 0.403 0.000 1.179 23 R HN -0.020 nan 8.270 nan 0.000 0.561 24 D N 1.059 121.687 120.400 0.381 0.000 2.168 24 D HA 0.306 5.063 4.640 0.196 0.000 0.246 24 D C -0.328 176.240 176.300 0.446 0.000 1.050 24 D CA -0.335 53.899 54.000 0.391 0.000 0.857 24 D CB 1.914 42.904 40.800 0.317 0.000 1.169 24 D HN -0.077 nan 8.370 nan 0.000 0.453 25 I N 2.252 123.088 120.570 0.444 0.000 2.428 25 I HA 0.271 4.559 4.170 0.196 0.000 0.289 25 I C 0.155 176.593 176.117 0.535 0.000 1.019 25 I CA -0.317 61.242 61.300 0.432 0.000 1.351 25 I CB 0.924 39.093 38.000 0.282 0.000 1.412 25 I HN 0.101 nan 8.210 nan 0.000 0.513 26 I N 5.883 126.769 120.570 0.527 0.000 2.439 26 I HA 0.473 4.760 4.170 0.196 0.000 0.285 26 I C -0.150 176.159 176.117 0.320 0.000 1.021 26 I CA -0.561 61.022 61.300 0.470 0.000 1.091 26 I CB 1.753 40.003 38.000 0.417 0.000 1.242 26 I HN 0.561 nan 8.210 nan 0.000 0.439 27 A N 6.543 129.546 122.820 0.304 0.000 2.290 27 A HA 0.735 5.172 4.320 0.196 0.000 0.310 27 A C -0.449 177.050 177.584 -0.141 0.000 1.202 27 A CA -0.442 51.579 52.037 -0.026 0.000 0.837 27 A CB 0.945 19.896 19.000 -0.081 0.000 1.139 27 A HN 0.464 nan 8.150 nan 0.000 0.509 28 V N 3.192 122.928 119.914 -0.297 0.000 2.347 28 V HA 0.463 4.700 4.120 0.196 0.000 0.280 28 V C -0.914 174.974 176.094 -0.344 0.000 1.021 28 V CA -0.084 62.093 62.300 -0.204 0.000 0.847 28 V CB 0.290 32.057 31.823 -0.093 0.000 0.990 28 V HN 0.694 nan 8.190 nan 0.000 0.444 29 F N 3.168 123.136 119.950 0.030 0.000 2.508 29 F HA 0.610 5.252 4.527 0.191 0.000 0.325 29 F C 0.411 176.262 175.800 0.086 0.000 1.090 29 F CA -0.829 57.203 58.000 0.054 0.000 0.945 29 F CB 1.846 40.857 39.000 0.018 0.000 1.156 29 F HN 0.307 nan 8.300 nan 0.000 0.463 30 R N 2.566 123.266 120.500 0.334 0.000 2.198 30 R HA 0.630 5.087 4.340 0.196 0.000 0.339 30 R C -1.772 174.721 176.300 0.321 0.000 1.020 30 R CA -0.286 55.998 56.100 0.307 0.000 0.864 30 R CB 0.560 31.031 30.300 0.285 0.000 1.105 30 R HN 0.551 nan 8.270 nan 0.000 0.463 31 V N 3.991 124.085 119.914 0.300 0.000 2.398 31 V HA 0.322 4.560 4.120 0.196 0.000 0.286 31 V C -0.113 176.152 176.094 0.284 0.000 1.026 31 V CA -0.589 61.854 62.300 0.239 0.000 0.868 31 V CB 1.903 33.809 31.823 0.138 0.000 0.982 31 V HN 0.751 nan 8.190 nan 0.000 0.443 32 T N 7.258 121.954 114.554 0.237 0.000 2.893 32 T HA 0.378 4.845 4.350 0.196 0.000 0.324 32 T C -2.653 172.130 174.700 0.138 0.000 1.082 32 T CA -1.239 60.989 62.100 0.214 0.000 0.983 32 T CB 1.392 70.368 68.868 0.181 0.000 1.005 32 T HN 0.408 nan 8.240 nan 0.000 0.475 33 P HA 0.291 nan 4.420 nan 0.000 0.269 33 P C -0.304 177.055 177.300 0.097 0.000 1.209 33 P CA -0.351 62.803 63.100 0.089 0.000 0.776 33 P CB 0.440 32.204 31.700 0.107 0.000 0.876 34 A N 2.016 124.879 122.820 0.071 0.000 2.386 34 A HA 0.184 4.621 4.320 0.196 0.000 0.246 34 A C 0.442 178.148 177.584 0.203 0.000 1.089 34 A CA -0.100 51.999 52.037 0.103 0.000 0.790 34 A CB -0.328 18.699 19.000 0.045 0.000 1.042 34 A HN 0.505 nan 8.150 nan 0.000 0.497 35 E N -0.245 120.050 120.200 0.158 0.000 2.415 35 E HA 0.377 4.845 4.350 0.196 0.000 0.263 35 E C 1.123 177.814 176.600 0.152 0.000 0.995 35 E CA 1.639 58.117 56.400 0.130 0.000 0.915 35 E CB -0.051 29.696 29.700 0.079 0.000 0.951 35 E HN 1.549 nan 8.360 nan 0.000 0.449 36 G N 3.339 112.174 108.800 0.058 0.000 2.313 36 G HA2 -0.264 3.813 3.960 0.196 0.000 0.215 36 G HA3 -0.264 3.813 3.960 0.196 0.000 0.215 36 G C -0.350 174.406 174.900 -0.240 0.000 1.023 36 G CA 0.064 45.092 45.100 -0.121 0.000 0.626 36 G HN 0.475 nan 8.290 nan 0.000 0.503 37 Y N 2.660 122.971 120.300 0.017 0.000 2.323 37 Y HA 0.545 5.214 4.550 0.198 0.000 0.331 37 Y C 1.377 177.271 175.900 -0.010 0.000 1.092 37 Y CA -0.032 58.073 58.100 0.008 0.000 1.150 37 Y CB 1.375 39.840 38.460 0.008 0.000 1.200 37 Y HN 0.291 nan 8.280 nan 0.000 0.472 38 T N -0.761 113.845 114.554 0.087 0.000 2.766 38 T HA 0.056 4.523 4.350 0.196 0.000 0.295 38 T C 1.040 175.703 174.700 -0.062 0.000 1.024 38 T CA -0.527 61.565 62.100 -0.014 0.000 1.018 38 T CB 0.769 69.599 68.868 -0.064 0.000 1.002 38 T HN 0.641 nan 8.240 nan 0.000 0.532 39 I N 0.672 121.087 120.570 -0.258 0.000 2.394 39 I HA -0.012 4.276 4.170 0.196 0.000 0.251 39 I C 2.165 178.198 176.117 -0.140 0.000 1.136 39 I CA 1.430 62.518 61.300 -0.355 0.000 1.425 39 I CB -0.814 36.548 38.000 -1.063 0.000 1.079 39 I HN 0.778 nan 8.210 nan 0.000 0.425 40 E N 0.163 120.241 120.200 -0.203 0.000 2.072 40 E HA -0.232 4.236 4.350 0.196 0.000 0.191 40 E C 2.208 178.826 176.600 0.030 0.000 0.985 40 E CA 1.384 57.727 56.400 -0.096 0.000 0.801 40 E CB -0.285 29.292 29.700 -0.205 0.000 0.750 40 E HN 0.595 nan 8.360 nan 0.000 0.452 41 Q N -0.142 119.682 119.800 0.039 0.000 2.084 41 Q HA -0.115 4.343 4.340 0.196 0.000 0.202 41 Q C 2.157 178.180 176.000 0.038 0.000 0.978 41 Q CA 1.448 57.322 55.803 0.119 0.000 0.844 41 Q CB -0.166 28.710 28.738 0.230 0.000 0.898 41 Q HN 0.309 nan 8.270 nan 0.000 0.426 42 A N 0.947 123.764 122.820 -0.005 0.000 1.854 42 A HA -0.017 4.420 4.320 0.196 0.000 0.214 42 A C 2.306 179.814 177.584 -0.127 0.000 1.192 42 A CA 1.332 53.309 52.037 -0.099 0.000 0.611 42 A CB -0.887 18.075 19.000 -0.063 0.000 0.832 42 A HN 0.374 nan 8.150 nan 0.000 0.442 43 A N -0.374 122.424 122.820 -0.038 0.000 1.940 43 A HA 0.069 4.506 4.320 0.196 0.000 0.219 43 A C 2.372 179.928 177.584 -0.047 0.000 1.176 43 A CA 2.032 54.044 52.037 -0.042 0.000 0.631 43 A CB -1.383 17.667 19.000 0.083 0.000 0.814 43 A HN 0.754 nan 8.150 nan 0.000 0.446 44 G N -0.701 108.114 108.800 0.025 0.000 2.422 44 G HA2 0.029 4.107 3.960 0.196 0.000 0.218 44 G HA3 0.029 4.107 3.960 0.196 0.000 0.218 44 G C 1.687 176.512 174.900 -0.125 0.000 1.146 44 G CA 1.320 46.467 45.100 0.080 0.000 0.769 44 G HN 0.800 nan 8.290 nan 0.000 0.547 45 A N 0.021 122.588 122.820 -0.422 0.000 1.969 45 A HA 0.170 4.608 4.320 0.196 0.000 0.218 45 A C 2.556 179.785 177.584 -0.591 0.000 1.169 45 A CA 1.582 53.005 52.037 -1.025 0.000 0.635 45 A CB -0.400 17.966 19.000 -1.056 0.000 0.810 45 A HN 0.232 nan 8.150 nan 0.000 0.445 46 V N -0.284 119.385 119.914 -0.408 0.000 2.379 46 V HA -0.184 4.054 4.120 0.196 0.000 0.245 46 V C 3.010 178.929 176.094 -0.292 0.000 1.044 46 V CA 1.799 63.867 62.300 -0.387 0.000 1.036 46 V CB -1.028 30.509 31.823 -0.476 0.000 0.664 46 V HN 0.587 nan 8.190 nan 0.000 0.453 47 A N -0.135 122.545 122.820 -0.234 0.000 1.930 47 A HA -0.013 4.425 4.320 0.196 0.000 0.217 47 A C 2.385 179.742 177.584 -0.378 0.000 1.175 47 A CA 1.829 53.757 52.037 -0.182 0.000 0.627 47 A CB -0.609 18.344 19.000 -0.078 0.000 0.815 47 A HN 0.532 nan 8.150 nan 0.000 0.443 48 A N -0.371 122.062 122.820 -0.645 0.000 1.873 48 A HA -0.095 4.342 4.320 0.196 0.000 0.215 48 A C 1.855 179.234 177.584 -0.342 0.000 1.186 48 A CA 1.486 52.925 52.037 -0.995 0.000 0.616 48 A CB -0.356 18.328 19.000 -0.526 0.000 0.823 48 A HN 0.403 nan 8.150 nan 0.000 0.442 49 E N 0.431 120.515 120.200 -0.192 0.000 2.482 49 E HA -0.054 4.414 4.350 0.196 0.000 0.196 49 E C 1.667 178.237 176.600 -0.049 0.000 1.047 49 E CA 1.018 57.377 56.400 -0.070 0.000 0.869 49 E CB -0.120 29.529 29.700 -0.084 0.000 0.836 49 E HN 0.719 nan 8.360 nan 0.000 0.520 50 S N -0.957 114.720 115.700 -0.038 0.000 2.557 50 S HA 0.128 4.716 4.470 0.196 0.000 0.223 50 S C 1.374 176.099 174.600 0.209 0.000 0.969 50 S CA 0.326 58.578 58.200 0.086 0.000 0.927 50 S CB 0.296 63.588 63.200 0.153 0.000 0.806 50 S HN 0.145 nan 8.310 nan 0.000 0.489 51 S N 1.566 117.329 115.700 0.105 0.000 4.002 51 S HA 0.194 4.781 4.470 0.196 0.000 0.167 51 S C 1.292 175.907 174.600 0.026 0.000 0.914 51 S CA 0.552 58.809 58.200 0.096 0.000 1.110 51 S CB -0.242 63.027 63.200 0.114 0.000 1.714 51 S HN 0.498 nan 8.310 nan 0.000 0.858 52 T N -0.406 114.175 114.554 0.045 0.000 3.040 52 T HA 0.488 4.955 4.350 0.196 0.000 0.266 52 T C 0.937 175.790 174.700 0.254 0.000 1.005 52 T CA 0.352 62.526 62.100 0.123 0.000 0.906 52 T CB -0.062 68.830 68.868 0.040 0.000 1.082 52 T HN 0.729 nan 8.240 nan 0.000 0.531 53 G N 0.540 109.413 108.800 0.121 0.000 2.616 53 G HA2 0.504 4.582 3.960 0.196 0.000 0.268 53 G HA3 0.504 4.582 3.960 0.196 0.000 0.268 53 G C -0.691 174.301 174.900 0.154 0.000 1.213 53 G CA -0.070 45.127 45.100 0.161 0.000 0.926 53 G HN 0.435 nan 8.290 nan 0.000 0.523 54 T N -1.577 113.057 114.554 0.134 0.000 2.792 54 T HA 0.375 4.843 4.350 0.196 0.000 0.303 54 T C 0.383 175.062 174.700 -0.037 0.000 1.310 54 T CA -0.407 61.734 62.100 0.068 0.000 1.007 54 T CB 0.967 69.799 68.868 -0.060 0.000 1.335 54 T HN 0.748 nan 8.240 nan 0.000 0.504 55 W N 1.754 123.046 121.300 -0.014 0.000 2.800 55 W HA 0.300 5.077 4.660 0.194 0.000 0.249 55 W C 0.245 176.657 176.519 -0.180 0.000 1.294 55 W CA 0.498 57.788 57.345 -0.093 0.000 1.402 55 W CB -0.801 28.706 29.460 0.079 0.000 1.126 55 W HN 0.649 nan 8.180 nan 0.000 0.652 56 T N 1.541 115.625 114.554 -0.783 0.000 2.896 56 T HA 0.342 4.810 4.350 0.196 0.000 0.297 56 T C 0.045 174.481 174.700 -0.440 0.000 1.108 56 T CA -0.128 61.537 62.100 -0.726 0.000 1.004 56 T CB 1.548 69.629 68.868 -1.311 0.000 1.159 56 T HN 0.022 nan 8.240 nan 0.000 0.499 57 T N 2.412 116.793 114.554 -0.288 0.000 2.946 57 T HA 0.451 4.918 4.350 0.196 0.000 0.311 57 T C 0.149 174.745 174.700 -0.173 0.000 1.063 57 T CA -0.421 61.565 62.100 -0.190 0.000 1.139 57 T CB -0.134 68.655 68.868 -0.132 0.000 0.994 57 T HN 0.476 nan 8.240 nan 0.000 0.547 58 L N 1.886 123.033 121.223 -0.126 0.000 2.330 58 L HA 0.439 4.897 4.340 0.196 0.000 0.271 58 L C -0.277 176.620 176.870 0.044 0.000 1.013 58 L CA -1.537 53.287 54.840 -0.027 0.000 0.816 58 L CB 1.592 43.653 42.059 0.005 0.000 1.287 58 L HN 0.715 nan 8.230 nan 0.000 0.435 59 Y N 4.269 124.592 120.300 0.039 0.000 2.402 59 Y HA 0.190 4.857 4.550 0.195 0.000 0.333 59 Y C -1.864 174.127 175.900 0.151 0.000 1.076 59 Y CA -1.634 56.502 58.100 0.060 0.000 1.299 59 Y CB 0.811 39.309 38.460 0.064 0.000 1.197 59 Y HN 0.256 nan 8.280 nan 0.000 0.517 60 P HA -0.026 nan 4.420 nan 0.000 0.275 60 P C -0.411 176.741 177.300 -0.246 0.000 1.276 60 P CA 0.261 63.036 63.100 -0.541 0.000 0.782 60 P CB -0.052 31.273 31.700 -0.624 0.000 0.851 61 W N 4.076 125.250 121.300 -0.210 0.000 2.284 61 W HA 0.215 4.991 4.660 0.193 0.000 0.334 61 W C -1.267 175.280 176.519 0.046 0.000 0.917 61 W CA -0.688 56.678 57.345 0.035 0.000 1.621 61 W CB -0.853 28.745 29.460 0.229 0.000 1.129 61 W HN 0.224 nan 8.180 nan 0.000 0.528 62 Y N -0.734 119.265 120.300 -0.501 0.000 2.588 62 Y HA 0.603 5.272 4.550 0.198 0.000 0.343 62 Y C -0.149 175.558 175.900 -0.322 0.000 1.065 62 Y CA -2.231 55.537 58.100 -0.553 0.000 1.038 62 Y CB 0.412 38.287 38.460 -0.974 0.000 1.297 62 Y HN -0.032 nan 8.280 nan 0.000 0.467 63 E N 2.267 122.418 120.200 -0.081 0.000 2.406 63 E HA -0.041 4.426 4.350 0.196 0.000 0.258 63 E C 0.347 176.958 176.600 0.019 0.000 1.043 63 E CA -0.116 56.245 56.400 -0.065 0.000 0.929 63 E CB 0.769 30.464 29.700 -0.009 0.000 0.969 63 E HN 0.732 nan 8.360 nan 0.000 0.462 64 Q N 3.350 123.089 119.800 -0.102 0.000 2.124 64 Q HA -0.227 4.230 4.340 0.196 0.000 0.202 64 Q C 1.533 177.648 176.000 0.191 0.000 0.977 64 Q CA 1.655 57.456 55.803 -0.002 0.000 0.850 64 Q CB -0.078 28.587 28.738 -0.123 0.000 0.901 64 Q HN 0.737 nan 8.270 nan 0.000 0.429 65 E N 0.585 120.845 120.200 0.099 0.000 2.208 65 E HA -0.117 4.350 4.350 0.196 0.000 0.193 65 E C 2.063 178.721 176.600 0.096 0.000 0.988 65 E CA 0.378 56.836 56.400 0.096 0.000 0.828 65 E CB 0.135 29.862 29.700 0.045 0.000 0.763 65 E HN 0.160 nan 8.360 nan 0.000 0.478 66 R N -0.473 120.088 120.500 0.102 0.000 2.066 66 R HA -0.160 4.297 4.340 0.196 0.000 0.232 66 R C 2.015 178.363 176.300 0.079 0.000 1.131 66 R CA 1.552 57.696 56.100 0.073 0.000 0.955 66 R CB -0.542 29.791 30.300 0.055 0.000 0.851 66 R HN 0.324 nan 8.270 nan 0.000 0.432 67 W N 1.275 122.551 121.300 -0.039 0.000 2.301 67 W HA -0.295 4.482 4.660 0.195 0.000 0.325 67 W C 2.058 178.537 176.519 -0.067 0.000 1.250 67 W CA 2.793 60.088 57.345 -0.082 0.000 1.261 67 W CB -0.654 28.794 29.460 -0.020 0.000 1.157 67 W HN 0.230 nan 8.180 nan 0.000 0.473 68 A N -0.340 122.461 122.820 -0.033 0.000 1.933 68 A HA -0.256 4.181 4.320 0.196 0.000 0.218 68 A C 1.694 179.147 177.584 -0.217 0.000 1.175 68 A CA 2.279 54.161 52.037 -0.258 0.000 0.628 68 A CB -1.311 17.738 19.000 0.083 0.000 0.814 68 A HN 0.478 nan 8.150 nan 0.000 0.444 69 D N -0.597 119.740 120.400 -0.105 0.000 2.219 69 D HA -0.048 4.709 4.640 0.196 0.000 0.205 69 D C 1.472 177.667 176.300 -0.176 0.000 0.970 69 D CA 0.860 54.816 54.000 -0.074 0.000 0.851 69 D CB -0.112 40.704 40.800 0.025 0.000 0.943 69 D HN 0.438 nan 8.370 nan 0.000 0.488 70 L N -0.304 120.758 121.223 -0.269 0.000 2.640 70 L HA 0.247 4.704 4.340 0.196 0.000 0.230 70 L C 0.520 177.181 176.870 -0.348 0.000 1.123 70 L CA -0.230 54.389 54.840 -0.368 0.000 0.900 70 L CB 0.310 42.161 42.059 -0.347 0.000 1.146 70 L HN -0.143 nan 8.230 nan 0.000 0.484 71 S N 0.826 116.298 115.700 -0.380 0.000 2.565 71 S HA 0.541 5.128 4.470 0.196 0.000 0.276 71 S C 0.445 174.919 174.600 -0.210 0.000 1.326 71 S CA -0.631 57.390 58.200 -0.297 0.000 1.045 71 S CB 1.546 64.441 63.200 -0.508 0.000 0.918 71 S HN 0.261 nan 8.310 nan 0.000 0.505 72 A N 3.153 125.915 122.820 -0.098 0.000 2.304 72 A HA 0.614 5.051 4.320 0.196 0.000 0.271 72 A C -0.128 177.340 177.584 -0.194 0.000 1.091 72 A CA -0.422 51.429 52.037 -0.309 0.000 0.812 72 A CB 0.378 18.974 19.000 -0.673 0.000 1.056 72 A HN 0.589 nan 8.150 nan 0.000 0.489 73 K N 0.690 120.902 120.400 -0.315 0.000 2.507 73 K HA 0.513 4.951 4.320 0.196 0.000 0.252 73 K C -0.818 175.760 176.600 -0.035 0.000 0.943 73 K CA -0.288 55.877 56.287 -0.204 0.000 0.808 73 K CB 1.828 34.068 32.500 -0.434 0.000 1.142 73 K HN 0.792 nan 8.250 nan 0.000 0.426 74 A N 3.506 126.347 122.820 0.034 0.000 2.396 74 A HA 0.278 4.716 4.320 0.196 0.000 0.279 74 A C 0.257 177.934 177.584 0.156 0.000 1.165 74 A CA -0.009 52.042 52.037 0.023 0.000 0.824 74 A CB -0.419 18.577 19.000 -0.007 0.000 1.100 74 A HN 0.814 nan 8.150 nan 0.000 0.516 75 Y N 0.062 120.379 120.300 0.028 0.000 2.423 75 Y HA 0.417 5.084 4.550 0.194 0.000 0.257 75 Y C -0.010 176.003 175.900 0.187 0.000 1.087 75 Y CA -0.315 57.881 58.100 0.161 0.000 1.258 75 Y CB 0.656 39.242 38.460 0.210 0.000 1.237 75 Y HN 0.461 nan 8.280 nan 0.000 0.517 76 D N 0.736 120.825 120.400 -0.519 0.000 2.863 76 D HA 0.291 5.048 4.640 0.196 0.000 0.245 76 D C -1.895 174.234 176.300 -0.284 0.000 1.211 76 D CA -0.389 53.445 54.000 -0.277 0.000 0.888 76 D CB 1.618 42.133 40.800 -0.474 0.000 1.483 76 D HN 0.079 nan 8.370 nan 0.000 0.533 77 F N 2.061 122.047 119.950 0.060 0.000 2.507 77 F HA 0.305 4.951 4.527 0.198 0.000 0.325 77 F C -0.059 175.958 175.800 0.362 0.000 1.116 77 F CA -0.908 57.228 58.000 0.228 0.000 0.930 77 F CB 1.870 40.985 39.000 0.193 0.000 1.146 77 F HN 0.362 nan 8.300 nan 0.000 0.447 78 H N 1.891 121.213 119.070 0.419 0.000 3.013 78 H HA 0.216 4.890 4.556 0.196 0.000 0.326 78 H C -1.186 174.089 175.328 -0.089 0.000 0.973 78 H CA -0.793 55.340 56.048 0.141 0.000 1.369 78 H CB 0.915 30.666 29.762 -0.018 0.000 1.598 78 H HN 0.498 nan 8.280 nan 0.000 0.518 79 D N 5.037 124.870 120.400 -0.946 0.000 2.401 79 D HA -0.033 4.724 4.640 0.196 0.000 0.254 79 D C 0.838 176.615 176.300 -0.871 0.000 1.192 79 D CA -0.028 53.062 54.000 -1.516 0.000 0.885 79 D CB 0.874 40.720 40.800 -1.590 0.000 1.147 79 D HN 0.607 nan 8.370 nan 0.000 0.478 80 M N 2.310 121.592 119.600 -0.530 0.000 2.558 80 M HA 0.118 4.715 4.480 0.196 0.000 0.255 80 M C 1.534 177.726 176.300 -0.180 0.000 1.113 80 M CA 0.565 55.745 55.300 -0.200 0.000 1.097 80 M CB -0.695 31.906 32.600 0.001 0.000 1.426 80 M HN 0.718 nan 8.290 nan 0.000 0.488 81 G N 1.979 110.610 108.800 -0.283 0.000 2.148 81 G HA2 -0.246 3.832 3.960 0.196 0.000 0.254 81 G HA3 -0.246 3.832 3.960 0.196 0.000 0.254 81 G C 0.039 174.899 174.900 -0.066 0.000 0.981 81 G CA 0.705 45.699 45.100 -0.176 0.000 0.670 81 G HN 0.589 nan 8.290 nan 0.000 0.528 82 D N -1.761 118.626 120.400 -0.022 0.000 2.563 82 D HA 0.444 5.201 4.640 0.196 0.000 0.237 82 D C 1.566 177.897 176.300 0.052 0.000 1.282 82 D CA 0.548 54.574 54.000 0.043 0.000 0.816 82 D CB -0.274 40.602 40.800 0.125 0.000 1.066 82 D HN 1.454 nan 8.370 nan 0.000 0.501 83 G N 0.202 109.037 108.800 0.058 0.000 2.194 83 G HA2 -0.221 3.856 3.960 0.196 0.000 0.236 83 G HA3 -0.221 3.856 3.960 0.196 0.000 0.236 83 G C 0.298 175.341 174.900 0.238 0.000 0.987 83 G CA 0.236 45.416 45.100 0.133 0.000 0.635 83 G HN 0.981 nan 8.290 nan 0.000 0.520 84 S N -0.848 114.986 115.700 0.222 0.000 2.578 84 S HA 0.826 5.413 4.470 0.196 0.000 0.301 84 S C -0.819 173.950 174.600 0.282 0.000 1.091 84 S CA -0.699 57.711 58.200 0.349 0.000 1.032 84 S CB 2.022 65.472 63.200 0.416 0.000 1.064 84 S HN 0.581 nan 8.310 nan 0.000 0.508 85 W N 0.886 122.282 121.300 0.159 0.000 2.844 85 W HA 0.573 5.349 4.660 0.194 0.000 0.340 85 W C -0.695 175.900 176.519 0.127 0.000 1.093 85 W CA -1.201 56.228 57.345 0.140 0.000 1.212 85 W CB 1.086 30.642 29.460 0.159 0.000 1.422 85 W HN 0.463 nan 8.180 nan 0.000 0.515 86 I N 3.662 124.417 120.570 0.309 0.000 2.352 86 I HA 0.238 4.525 4.170 0.196 0.000 0.290 86 I C -0.193 175.983 176.117 0.097 0.000 1.036 86 I CA -0.847 60.550 61.300 0.161 0.000 1.336 86 I CB -0.006 37.990 38.000 -0.007 0.000 1.407 86 I HN 0.038 nan 8.210 nan 0.000 0.497 87 V N 7.868 127.791 119.914 0.015 0.000 2.487 87 V HA 0.462 4.700 4.120 0.196 0.000 0.298 87 V C 0.255 176.244 176.094 -0.175 0.000 1.028 87 V CA -0.899 61.260 62.300 -0.236 0.000 0.860 87 V CB 2.084 33.719 31.823 -0.314 0.000 0.991 87 V HN 0.631 nan 8.190 nan 0.000 0.427 88 R N 4.834 125.103 120.500 -0.384 0.000 2.407 88 R HA 0.750 5.208 4.340 0.196 0.000 0.303 88 R C -1.109 175.045 176.300 -0.244 0.000 0.981 88 R CA -0.508 55.396 56.100 -0.327 0.000 0.905 88 R CB 1.767 31.704 30.300 -0.606 0.000 1.099 88 R HN 0.595 nan 8.270 nan 0.000 0.459 89 I N 1.754 122.406 120.570 0.136 0.000 2.499 89 I HA 0.390 4.678 4.170 0.196 0.000 0.288 89 I C -0.373 175.896 176.117 0.254 0.000 1.048 89 I CA -0.889 60.517 61.300 0.177 0.000 1.062 89 I CB 2.144 40.242 38.000 0.164 0.000 1.238 89 I HN 0.618 nan 8.210 nan 0.000 0.426 90 A N 6.455 129.353 122.820 0.130 0.000 2.292 90 A HA 0.776 5.213 4.320 0.196 0.000 0.319 90 A C -1.445 176.046 177.584 -0.154 0.000 1.206 90 A CA -0.222 51.888 52.037 0.121 0.000 0.835 90 A CB 0.413 19.457 19.000 0.073 0.000 1.164 90 A HN 0.636 nan 8.150 nan 0.000 0.505 91 Y N 2.653 123.068 120.300 0.191 0.000 2.376 91 Y HA 0.457 5.129 4.550 0.204 0.000 0.340 91 Y C -2.181 173.829 175.900 0.182 0.000 0.965 91 Y CA -2.552 55.656 58.100 0.180 0.000 1.078 91 Y CB 2.235 40.936 38.460 0.403 0.000 1.193 91 Y HN 0.507 nan 8.280 nan 0.000 0.452 92 P HA -0.012 nan 4.420 nan 0.000 0.276 92 P C 0.512 177.855 177.300 0.073 0.000 1.235 92 P CA -0.168 62.969 63.100 0.061 0.000 0.772 92 P CB 0.512 32.089 31.700 -0.206 0.000 0.871 93 F N 3.535 123.612 119.950 0.211 0.000 2.250 93 F HA -0.210 4.433 4.527 0.193 0.000 0.301 93 F C 1.837 177.754 175.800 0.194 0.000 1.077 93 F CA 1.289 59.429 58.000 0.233 0.000 1.348 93 F CB -1.566 37.512 39.000 0.129 0.000 1.040 93 F HN 0.440 nan 8.300 nan 0.000 0.509 94 H N -0.205 118.425 119.070 -0.734 0.000 2.547 94 H HA 0.471 5.144 4.556 0.196 0.000 0.274 94 H C 1.591 176.729 175.328 -0.317 0.000 1.024 94 H CA 0.534 56.269 56.048 -0.522 0.000 1.155 94 H CB -0.512 28.848 29.762 -0.670 0.000 1.344 94 H HN 0.431 nan 8.280 nan 0.000 0.598 95 A N 0.610 123.030 122.820 -0.667 0.000 2.123 95 A HA 0.177 4.614 4.320 0.196 0.000 0.214 95 A C 0.078 177.220 177.584 -0.737 0.000 1.152 95 A CA -0.009 51.561 52.037 -0.779 0.000 0.728 95 A CB -0.231 18.181 19.000 -0.980 0.000 0.814 95 A HN 0.208 nan 8.150 nan 0.000 0.464 96 F N -0.272 119.621 119.950 -0.094 0.000 2.492 96 F HA 0.422 5.068 4.527 0.199 0.000 0.327 96 F C 0.411 176.189 175.800 -0.036 0.000 1.079 96 F CA -1.301 56.663 58.000 -0.060 0.000 0.967 96 F CB 0.957 39.915 39.000 -0.069 0.000 1.169 96 F HN 0.120 nan 8.300 nan 0.000 0.472 97 E N 2.137 122.424 120.200 0.145 0.000 2.452 97 E HA -0.004 4.463 4.350 0.196 0.000 0.261 97 E C -0.505 176.132 176.600 0.061 0.000 0.987 97 E CA -0.284 56.161 56.400 0.076 0.000 0.926 97 E CB 0.502 30.231 29.700 0.048 0.000 0.934 97 E HN 0.612 nan 8.360 nan 0.000 0.452 98 E N 2.562 122.785 120.200 0.038 0.000 2.442 98 E HA 0.096 4.564 4.350 0.196 0.000 0.262 98 E C 0.237 176.796 176.600 -0.069 0.000 1.004 98 E CA 0.511 56.907 56.400 -0.006 0.000 0.928 98 E CB 0.460 30.157 29.700 -0.004 0.000 0.937 98 E HN 0.713 nan 8.360 nan 0.000 0.446 99 A N 3.695 126.422 122.820 -0.155 0.000 2.640 99 A HA -0.227 4.211 4.320 0.196 0.000 0.300 99 A C 0.039 177.534 177.584 -0.149 0.000 1.499 99 A CA 0.979 52.875 52.037 -0.235 0.000 0.759 99 A CB -1.605 17.268 19.000 -0.212 0.000 1.048 99 A HN 0.527 nan 8.150 nan 0.000 0.450 100 N N -0.349 118.286 118.700 -0.109 0.000 2.762 100 N HA 0.365 5.222 4.740 0.196 0.000 0.252 100 N C 0.379 175.860 175.510 -0.048 0.000 1.269 100 N CA -0.253 52.768 53.050 -0.049 0.000 0.799 100 N CB 0.536 39.017 38.487 -0.011 0.000 1.173 100 N HN 0.363 nan 8.380 nan 0.000 0.516 101 L N 4.333 125.543 121.223 -0.022 0.000 2.046 101 L HA 0.211 4.668 4.340 0.196 0.000 0.208 101 L C -1.001 175.813 176.870 -0.092 0.000 1.077 101 L CA 2.005 56.837 54.840 -0.014 0.000 0.747 101 L CB -0.896 41.239 42.059 0.127 0.000 0.896 101 L HN 0.332 nan 8.230 nan 0.000 0.432 102 P HA -0.111 nan 4.420 nan 0.000 0.215 102 P C 1.615 178.895 177.300 -0.033 0.000 1.153 102 P CA 1.833 64.924 63.100 -0.014 0.000 0.853 102 P CB -0.379 31.370 31.700 0.082 0.000 0.788 103 G N -0.376 108.418 108.800 -0.011 0.000 2.408 103 G HA2 -0.220 3.857 3.960 0.196 0.000 0.217 103 G HA3 -0.220 3.857 3.960 0.196 0.000 0.217 103 G C 1.501 176.401 174.900 -0.000 0.000 1.150 103 G CA 0.361 45.470 45.100 0.015 0.000 0.776 103 G HN 0.271 nan 8.290 nan 0.000 0.542 104 L N 0.001 121.166 121.223 -0.096 0.000 2.027 104 L HA 0.137 4.594 4.340 0.196 0.000 0.206 104 L C 2.715 179.445 176.870 -0.233 0.000 1.074 104 L CA 0.907 55.589 54.840 -0.265 0.000 0.745 104 L CB -0.156 41.640 42.059 -0.438 0.000 0.898 104 L HN 0.158 nan 8.230 nan 0.000 0.433 105 L N -0.130 120.957 121.223 -0.227 0.000 2.131 105 L HA -0.189 4.269 4.340 0.196 0.000 0.210 105 L C 2.781 179.586 176.870 -0.109 0.000 1.092 105 L CA 0.943 55.645 54.840 -0.231 0.000 0.759 105 L CB -0.840 40.977 42.059 -0.403 0.000 0.903 105 L HN 0.383 nan 8.230 nan 0.000 0.435 106 A N -1.067 121.717 122.820 -0.059 0.000 1.972 106 A HA -0.178 4.259 4.320 0.196 0.000 0.219 106 A C 2.521 180.113 177.584 0.013 0.000 1.169 106 A CA 2.071 54.108 52.037 0.000 0.000 0.635 106 A CB -0.363 18.651 19.000 0.025 0.000 0.810 106 A HN 0.348 nan 8.150 nan 0.000 0.446 107 S N -0.514 115.196 115.700 0.017 0.000 2.341 107 S HA -0.030 4.557 4.470 0.196 0.000 0.216 107 S C 1.689 176.283 174.600 -0.010 0.000 1.034 107 S CA 1.304 59.537 58.200 0.054 0.000 0.964 107 S CB -0.310 63.018 63.200 0.213 0.000 0.882 107 S HN 0.736 nan 8.310 nan 0.000 0.469 108 I N -0.790 119.727 120.570 -0.090 0.000 3.728 108 I HA 0.475 4.763 4.170 0.196 0.000 0.307 108 I C 0.805 176.930 176.117 0.012 0.000 1.276 108 I CA 0.110 61.366 61.300 -0.072 0.000 1.285 108 I CB 0.060 37.912 38.000 -0.246 0.000 1.038 108 I HN 0.130 nan 8.210 nan 0.000 0.445 109 A N 0.107 122.911 122.820 -0.026 0.000 2.843 109 A HA 0.819 5.256 4.320 0.196 0.000 0.248 109 A C 0.723 178.397 177.584 0.149 0.000 0.904 109 A CA 0.024 52.106 52.037 0.075 0.000 1.091 109 A CB -0.743 18.359 19.000 0.171 0.000 1.208 109 A HN 0.395 nan 8.150 nan 0.000 0.476 110 G N 0.110 108.910 108.800 0.001 0.000 3.345 110 G HA2 0.244 4.322 3.960 0.196 0.000 0.202 110 G HA3 0.244 4.322 3.960 0.196 0.000 0.202 110 G C 0.737 175.673 174.900 0.061 0.000 1.740 110 G CA 0.251 45.393 45.100 0.070 0.000 0.806 110 G HN 0.198 nan 8.290 nan 0.000 0.718 111 N N 1.257 119.968 118.700 0.019 0.000 2.192 111 N HA -0.135 4.723 4.740 0.196 0.000 0.188 111 N C 2.372 177.862 175.510 -0.033 0.000 1.013 111 N CA 1.377 54.439 53.050 0.020 0.000 0.863 111 N CB -0.480 38.016 38.487 0.016 0.000 0.990 111 N HN 0.601 nan 8.380 nan 0.000 0.430 112 I N -2.685 117.785 120.570 -0.167 0.000 2.423 112 I HA -0.207 4.080 4.170 0.196 0.000 0.254 112 I C 1.298 177.279 176.117 -0.226 0.000 1.151 112 I CA 1.292 62.423 61.300 -0.281 0.000 1.421 112 I CB -0.711 37.004 38.000 -0.475 0.000 1.079 112 I HN -0.188 nan 8.210 nan 0.000 0.431 113 F N 2.381 122.324 119.950 -0.012 0.000 2.451 113 F HA 0.064 4.704 4.527 0.188 0.000 0.299 113 F C 2.441 178.324 175.800 0.138 0.000 1.101 113 F CA 1.192 59.224 58.000 0.053 0.000 1.436 113 F CB -0.681 38.329 39.000 0.017 0.000 1.074 113 F HN 0.164 nan 8.300 nan 0.000 0.553 114 G N -1.012 107.913 108.800 0.208 0.000 3.126 114 G HA2 0.167 4.245 3.960 0.196 0.000 0.224 114 G HA3 0.167 4.245 3.960 0.196 0.000 0.224 114 G C 0.607 175.536 174.900 0.048 0.000 1.142 114 G CA -0.334 44.846 45.100 0.133 0.000 0.759 114 G HN 0.062 nan 8.290 nan 0.000 0.550 115 M N 0.876 120.480 119.600 0.007 0.000 2.238 115 M HA 0.147 4.744 4.480 0.196 0.000 0.350 115 M C 1.196 177.456 176.300 -0.066 0.000 1.321 115 M CA 0.229 55.494 55.300 -0.058 0.000 1.097 115 M CB 1.174 33.698 32.600 -0.128 0.000 1.713 115 M HN -0.021 nan 8.290 nan 0.000 0.455 116 K N 1.619 121.969 120.400 -0.083 0.000 2.280 116 K HA -0.149 4.289 4.320 0.196 0.000 0.202 116 K C 1.787 178.289 176.600 -0.164 0.000 1.047 116 K CA 1.103 57.336 56.287 -0.090 0.000 0.942 116 K CB -0.088 32.367 32.500 -0.075 0.000 0.739 116 K HN 0.534 nan 8.250 nan 0.000 0.457 117 R N 1.363 121.705 120.500 -0.263 0.000 2.316 117 R HA -0.047 4.410 4.340 0.196 0.000 0.202 117 R C 0.045 176.174 176.300 -0.285 0.000 1.029 117 R CA 0.474 56.290 56.100 -0.474 0.000 1.018 117 R CB 0.194 30.175 30.300 -0.532 0.000 0.888 117 R HN 0.037 nan 8.270 nan 0.000 0.471 118 V N -2.596 117.231 119.914 -0.145 0.000 2.604 118 V HA 0.371 4.608 4.120 0.196 0.000 0.305 118 V C 0.322 176.419 176.094 0.005 0.000 1.043 118 V CA -1.046 61.226 62.300 -0.047 0.000 0.888 118 V CB 2.169 33.980 31.823 -0.019 0.000 0.995 118 V HN -0.040 nan 8.190 nan 0.000 0.429 119 K N 2.937 123.359 120.400 0.036 0.000 2.116 119 K HA 0.338 4.776 4.320 0.196 0.000 0.203 119 K C 0.820 177.454 176.600 0.057 0.000 1.052 119 K CA 1.195 57.499 56.287 0.029 0.000 0.952 119 K CB 0.304 32.820 32.500 0.027 0.000 0.729 119 K HN 1.016 nan 8.250 nan 0.000 0.446 120 G N 0.836 109.732 108.800 0.159 0.000 2.746 120 G HA2 0.505 4.582 3.960 0.196 0.000 0.297 120 G HA3 0.505 4.582 3.960 0.196 0.000 0.297 120 G C -2.231 172.905 174.900 0.393 0.000 1.426 120 G CA -0.569 44.735 45.100 0.340 0.000 0.989 120 G HN -0.007 nan 8.290 nan 0.000 0.520 121 L N 1.327 122.878 121.223 0.546 0.000 2.441 121 L HA 0.728 5.186 4.340 0.196 0.000 0.270 121 L C -0.487 176.605 176.870 0.371 0.000 0.973 121 L CA -0.735 54.307 54.840 0.336 0.000 0.842 121 L CB 1.794 43.949 42.059 0.161 0.000 1.239 121 L HN 0.545 nan 8.230 nan 0.000 0.406 122 R N 4.408 125.141 120.500 0.389 0.000 2.439 122 R HA 0.469 4.926 4.340 0.196 0.000 0.310 122 R C -1.426 175.105 176.300 0.386 0.000 0.955 122 R CA -1.007 55.305 56.100 0.353 0.000 0.853 122 R CB 1.637 32.068 30.300 0.218 0.000 1.171 122 R HN 0.675 nan 8.270 nan 0.000 0.449 123 L N 5.155 126.602 121.223 0.374 0.000 2.407 123 L HA 0.127 4.585 4.340 0.196 0.000 0.282 123 L C 0.913 177.795 176.870 0.020 0.000 1.110 123 L CA 0.683 55.561 54.840 0.064 0.000 0.863 123 L CB 0.690 42.807 42.059 0.097 0.000 1.207 123 L HN 0.649 nan 8.230 nan 0.000 0.454 124 E N 2.276 122.450 120.200 -0.043 0.000 2.250 124 E HA 0.073 4.540 4.350 0.196 0.000 0.192 124 E C -0.144 176.470 176.600 0.023 0.000 0.986 124 E CA 0.443 56.838 56.400 -0.008 0.000 0.849 124 E CB 0.387 30.096 29.700 0.015 0.000 0.797 124 E HN 0.677 nan 8.360 nan 0.000 0.482 125 D N -0.993 119.388 120.400 -0.032 0.000 2.683 125 D HA 0.319 5.076 4.640 0.196 0.000 0.246 125 D C -1.672 174.596 176.300 -0.053 0.000 1.238 125 D CA -0.470 53.564 54.000 0.057 0.000 0.759 125 D CB 1.270 42.126 40.800 0.093 0.000 1.349 125 D HN -0.137 nan 8.370 nan 0.000 0.426 126 L N 3.215 124.407 121.223 -0.052 0.000 2.457 126 L HA 0.326 4.783 4.340 0.196 0.000 0.266 126 L C -1.210 175.589 176.870 -0.118 0.000 0.979 126 L CA -0.967 53.791 54.840 -0.137 0.000 0.857 126 L CB 1.554 43.401 42.059 -0.354 0.000 1.213 126 L HN 0.444 nan 8.230 nan 0.000 0.418 127 Y N 4.504 124.802 120.300 -0.003 0.000 2.336 127 Y HA 0.443 5.112 4.550 0.198 0.000 0.335 127 Y C -1.140 174.932 175.900 0.286 0.000 1.046 127 Y CA -0.137 58.001 58.100 0.064 0.000 1.198 127 Y CB 0.613 39.147 38.460 0.123 0.000 1.182 127 Y HN 0.255 nan 8.280 nan 0.000 0.502 128 F N 8.200 127.627 119.950 -0.870 0.000 2.426 128 F HA 0.434 5.073 4.527 0.186 0.000 0.348 128 F C -2.164 173.028 175.800 -1.014 0.000 1.124 128 F CA -3.492 54.081 58.000 -0.712 0.000 1.008 128 F CB 1.284 40.042 39.000 -0.403 0.000 1.139 128 F HN 0.450 nan 8.300 nan 0.000 0.452 129 P HA 0.040 nan 4.420 nan 0.000 0.272 129 P C 0.783 177.974 177.300 -0.182 0.000 1.240 129 P CA -0.064 62.895 63.100 -0.235 0.000 0.791 129 P CB 1.116 32.787 31.700 -0.049 0.000 0.978 130 E N 1.470 121.608 120.200 -0.103 0.000 2.114 130 E HA -0.294 4.174 4.350 0.196 0.000 0.199 130 E C 1.846 178.274 176.600 -0.286 0.000 1.008 130 E CA 1.788 58.045 56.400 -0.238 0.000 0.810 130 E CB -0.144 29.306 29.700 -0.416 0.000 0.739 130 E HN 0.370 nan 8.360 nan 0.000 0.456 131 K N -0.158 120.050 120.400 -0.319 0.000 2.044 131 K HA -0.211 4.226 4.320 0.196 0.000 0.210 131 K C 2.139 178.573 176.600 -0.277 0.000 1.049 131 K CA 1.619 57.692 56.287 -0.358 0.000 0.927 131 K CB -0.098 32.038 32.500 -0.606 0.000 0.713 131 K HN 0.106 nan 8.250 nan 0.000 0.443 132 L N 0.958 122.014 121.223 -0.278 0.000 2.109 132 L HA -0.125 4.332 4.340 0.196 0.000 0.207 132 L C 2.133 179.014 176.870 0.019 0.000 1.086 132 L CA 0.948 55.646 54.840 -0.237 0.000 0.760 132 L CB -0.346 41.399 42.059 -0.523 0.000 0.910 132 L HN 0.249 nan 8.230 nan 0.000 0.437 133 I N -0.239 120.355 120.570 0.040 0.000 2.194 133 I HA -0.307 3.980 4.170 0.196 0.000 0.246 133 I C 2.328 178.549 176.117 0.173 0.000 1.093 133 I CA 1.530 62.930 61.300 0.166 0.000 1.355 133 I CB -0.908 37.140 38.000 0.080 0.000 1.046 133 I HN 0.338 nan 8.210 nan 0.000 0.413 134 R N 0.466 120.964 120.500 -0.003 0.000 2.307 134 R HA -0.045 4.413 4.340 0.196 0.000 0.199 134 R C 1.558 177.829 176.300 -0.048 0.000 1.000 134 R CA 0.211 56.289 56.100 -0.035 0.000 1.023 134 R CB -0.036 30.186 30.300 -0.130 0.000 0.908 134 R HN 0.484 nan 8.270 nan 0.000 0.473 135 E N -0.303 119.844 120.200 -0.090 0.000 2.511 135 E HA -0.008 4.459 4.350 0.196 0.000 0.196 135 E C -0.462 175.909 176.600 -0.381 0.000 1.066 135 E CA 0.415 56.661 56.400 -0.256 0.000 0.871 135 E CB 0.247 29.718 29.700 -0.381 0.000 0.863 135 E HN 0.098 nan 8.360 nan 0.000 0.520 136 F N -0.382 119.569 119.950 0.000 0.000 2.556 136 F HA 0.226 4.861 4.527 0.181 0.000 0.327 136 F C 1.162 176.982 175.800 0.033 0.000 1.059 136 F CA -0.934 57.087 58.000 0.035 0.000 0.953 136 F CB 1.331 40.374 39.000 0.071 0.000 1.227 136 F HN -0.250 nan 8.300 nan 0.000 0.478 137 D N 0.326 120.871 120.400 0.243 0.000 2.324 137 D HA 0.244 5.001 4.640 0.196 0.000 0.212 137 D C 1.172 177.553 176.300 0.135 0.000 0.984 137 D CA 1.274 55.358 54.000 0.140 0.000 0.885 137 D CB 0.343 41.197 40.800 0.089 0.000 0.996 137 D HN 0.735 nan 8.370 nan 0.000 0.505 138 G N 1.327 110.226 108.800 0.165 0.000 2.741 138 G HA2 -0.203 3.874 3.960 0.196 0.000 0.222 138 G HA3 -0.203 3.874 3.960 0.196 0.000 0.222 138 G C -2.695 172.251 174.900 0.077 0.000 1.364 138 G CA -1.004 44.160 45.100 0.106 0.000 0.866 138 G HN -0.017 nan 8.290 nan 0.000 0.555 139 P HA 0.424 nan 4.420 nan 0.000 0.268 139 P C 0.794 178.126 177.300 0.053 0.000 1.204 139 P CA 0.871 64.006 63.100 0.057 0.000 0.768 139 P CB 1.011 32.733 31.700 0.037 0.000 0.842 140 A N 2.293 125.164 122.820 0.085 0.000 1.930 140 A HA -0.058 4.380 4.320 0.196 0.000 0.215 140 A C 1.392 178.899 177.584 -0.129 0.000 1.176 140 A CA 1.406 53.440 52.037 -0.006 0.000 0.632 140 A CB -1.095 17.926 19.000 0.035 0.000 0.819 140 A HN 0.508 nan 8.150 nan 0.000 0.445 141 F N -1.034 118.903 119.950 -0.021 0.000 2.390 141 F HA 0.413 5.056 4.527 0.193 0.000 0.281 141 F C 1.779 177.565 175.800 -0.023 0.000 1.016 141 F CA 0.708 58.697 58.000 -0.019 0.000 1.286 141 F CB -0.575 38.412 39.000 -0.021 0.000 1.134 141 F HN 0.448 nan 8.300 nan 0.000 0.597 142 G N 1.218 110.128 108.800 0.183 0.000 2.806 142 G HA2 -0.289 3.789 3.960 0.196 0.000 0.236 142 G HA3 -0.289 3.789 3.960 0.196 0.000 0.236 142 G C 0.712 175.609 174.900 -0.004 0.000 1.387 142 G CA -0.060 45.066 45.100 0.044 0.000 0.884 142 G HN 0.283 nan 8.290 nan 0.000 0.560 143 I N 0.367 120.805 120.570 -0.220 0.000 2.151 143 I HA -0.164 4.124 4.170 0.196 0.000 0.243 143 I C 3.298 179.269 176.117 -0.243 0.000 1.080 143 I CA 2.988 63.950 61.300 -0.562 0.000 1.339 143 I CB -0.876 36.633 38.000 -0.818 0.000 1.039 143 I HN 0.920 nan 8.210 nan 0.000 0.409 144 E N 1.011 121.131 120.200 -0.133 0.000 2.106 144 E HA -0.121 4.347 4.350 0.196 0.000 0.192 144 E C 2.299 178.924 176.600 0.042 0.000 0.984 144 E CA 1.321 57.694 56.400 -0.045 0.000 0.806 144 E CB -1.401 28.272 29.700 -0.046 0.000 0.750 144 E HN 0.652 nan 8.360 nan 0.000 0.458 145 G N -0.043 108.808 108.800 0.085 0.000 2.421 145 G HA2 -0.025 4.052 3.960 0.196 0.000 0.217 145 G HA3 -0.025 4.052 3.960 0.196 0.000 0.217 145 G C 1.877 176.965 174.900 0.314 0.000 1.143 145 G CA 1.078 46.295 45.100 0.195 0.000 0.784 145 G HN 0.439 nan 8.290 nan 0.000 0.541 146 V N 0.417 120.501 119.914 0.284 0.000 2.407 146 V HA -0.046 4.192 4.120 0.196 0.000 0.245 146 V C 2.832 179.104 176.094 0.296 0.000 1.041 146 V CA 1.316 63.801 62.300 0.307 0.000 1.040 146 V CB -0.385 31.695 31.823 0.428 0.000 0.671 146 V HN 0.260 nan 8.190 nan 0.000 0.455 147 R N 0.386 121.052 120.500 0.277 0.000 2.096 147 R HA -0.207 4.250 4.340 0.196 0.000 0.235 147 R C 2.405 178.801 176.300 0.160 0.000 1.127 147 R CA 1.785 58.021 56.100 0.226 0.000 0.968 147 R CB -0.327 30.070 30.300 0.163 0.000 0.861 147 R HN 0.500 nan 8.270 nan 0.000 0.440 148 K N 1.171 121.655 120.400 0.140 0.000 2.057 148 K HA -0.155 4.283 4.320 0.196 0.000 0.207 148 K C 2.217 178.895 176.600 0.130 0.000 1.049 148 K CA 1.492 57.848 56.287 0.115 0.000 0.931 148 K CB -0.111 32.448 32.500 0.097 0.000 0.714 148 K HN 0.089 nan 8.250 nan 0.000 0.440 149 M N 0.551 120.251 119.600 0.167 0.000 2.080 149 M HA -0.152 4.446 4.480 0.196 0.000 0.260 149 M C 1.382 177.765 176.300 0.138 0.000 1.068 149 M CA 1.691 57.086 55.300 0.158 0.000 1.109 149 M CB -0.011 32.686 32.600 0.161 0.000 1.342 149 M HN 0.204 nan 8.290 nan 0.000 0.405 150 L N 0.104 121.420 121.223 0.155 0.000 2.567 150 L HA 0.131 4.588 4.340 0.196 0.000 0.225 150 L C 0.152 177.087 176.870 0.109 0.000 1.119 150 L CA 0.103 55.025 54.840 0.137 0.000 0.871 150 L CB -0.316 41.839 42.059 0.159 0.000 1.036 150 L HN 0.404 nan 8.230 nan 0.000 0.459 151 E N 0.870 121.135 120.200 0.107 0.000 2.297 151 E HA -0.221 4.246 4.350 0.196 0.000 0.228 151 E C -0.309 176.341 176.600 0.083 0.000 1.213 151 E CA 0.315 56.767 56.400 0.085 0.000 0.712 151 E CB -1.416 28.325 29.700 0.068 0.000 1.202 151 E HN 0.463 nan 8.360 nan 0.000 0.376 152 I N 0.688 121.320 120.570 0.104 0.000 2.420 152 I HA 0.140 4.427 4.170 0.196 0.000 0.282 152 I C 1.248 177.430 176.117 0.109 0.000 1.019 152 I CA -0.479 60.881 61.300 0.101 0.000 1.130 152 I CB 1.328 39.398 38.000 0.115 0.000 1.262 152 I HN 0.001 nan 8.210 nan 0.000 0.454 153 K N 3.474 123.922 120.400 0.081 0.000 2.067 153 K HA -0.037 4.400 4.320 0.196 0.000 0.203 153 K C 0.539 177.182 176.600 0.071 0.000 1.048 153 K CA 1.341 57.669 56.287 0.069 0.000 0.954 153 K CB 0.440 32.969 32.500 0.049 0.000 0.737 153 K HN 0.613 nan 8.250 nan 0.000 0.444 154 D N -0.447 119.993 120.400 0.067 0.000 2.753 154 D HA -0.006 4.752 4.640 0.196 0.000 0.291 154 D C 0.277 176.618 176.300 0.068 0.000 1.075 154 D CA 0.037 54.072 54.000 0.058 0.000 0.946 154 D CB 0.282 41.103 40.800 0.035 0.000 1.376 154 D HN 0.202 nan 8.370 nan 0.000 0.482 155 R N 2.544 123.080 120.500 0.059 0.000 2.784 155 R HA 0.266 4.723 4.340 0.196 0.000 0.266 155 R C -2.450 173.898 176.300 0.080 0.000 1.044 155 R CA -0.925 55.204 56.100 0.048 0.000 1.151 155 R CB -0.752 29.563 30.300 0.026 0.000 1.037 155 R HN -0.101 nan 8.270 nan 0.000 0.478 156 P HA 0.002 nan 4.420 nan 0.000 0.269 156 P C -0.172 177.157 177.300 0.049 0.000 1.215 156 P CA -0.104 63.033 63.100 0.062 0.000 0.780 156 P CB 0.391 32.107 31.700 0.028 0.000 0.898 157 I N 1.959 122.521 120.570 -0.013 0.000 2.575 157 I HA 0.124 4.411 4.170 0.196 0.000 0.285 157 I C 0.284 176.483 176.117 0.136 0.000 1.085 157 I CA -0.232 61.085 61.300 0.028 0.000 1.403 157 I CB -0.671 37.268 38.000 -0.100 0.000 1.409 157 I HN 0.413 nan 8.210 nan 0.000 0.557 158 Y N 4.600 124.890 120.300 -0.016 0.000 2.376 158 Y HA 0.760 5.427 4.550 0.196 0.000 0.340 158 Y C -0.216 175.390 175.900 -0.489 0.000 0.965 158 Y CA -0.876 57.140 58.100 -0.140 0.000 1.078 158 Y CB 1.774 40.146 38.460 -0.147 0.000 1.193 158 Y HN 0.700 nan 8.280 nan 0.000 0.452 159 G N 2.888 110.845 108.800 -1.406 0.000 2.682 159 G HA2 0.605 4.682 3.960 0.196 0.000 0.290 159 G HA3 0.605 4.682 3.960 0.196 0.000 0.290 159 G C -2.406 171.697 174.900 -1.328 0.000 1.425 159 G CA -0.894 42.716 45.100 -2.482 0.000 0.807 159 G HN 0.635 nan 8.290 nan 0.000 0.482 160 V N -0.104 119.235 119.914 -0.959 0.000 2.638 160 V HA 0.539 4.776 4.120 0.196 0.000 0.306 160 V C -0.412 175.590 176.094 -0.153 0.000 1.052 160 V CA -0.755 61.306 62.300 -0.398 0.000 0.885 160 V CB 1.798 33.414 31.823 -0.344 0.000 0.999 160 V HN 0.608 nan 8.190 nan 0.000 0.424 161 V N 6.577 126.479 119.914 -0.020 0.000 2.350 161 V HA 0.347 4.585 4.120 0.196 0.000 0.276 161 V C -2.230 173.896 176.094 0.054 0.000 1.028 161 V CA -1.924 60.418 62.300 0.070 0.000 0.860 161 V CB 1.611 33.504 31.823 0.117 0.000 0.990 161 V HN 0.741 nan 8.190 nan 0.000 0.453 162 P HA 0.154 nan 4.420 nan 0.000 0.266 162 P C -0.668 176.644 177.300 0.019 0.000 1.195 162 P CA 0.059 63.139 63.100 -0.035 0.000 0.768 162 P CB 0.446 32.027 31.700 -0.198 0.000 0.838 163 K N 3.030 123.423 120.400 -0.011 0.000 2.371 163 K HA 0.454 4.891 4.320 0.196 0.000 0.251 163 K C -2.365 174.248 176.600 0.022 0.000 0.934 163 K CA -1.996 54.318 56.287 0.046 0.000 0.798 163 K CB 0.934 33.464 32.500 0.050 0.000 1.204 163 K HN 0.332 nan 8.250 nan 0.000 0.427 164 P HA 0.092 nan 4.420 nan 0.000 0.268 164 P C 0.317 177.738 177.300 0.202 0.000 1.208 164 P CA -0.114 63.056 63.100 0.118 0.000 0.777 164 P CB 0.894 32.656 31.700 0.103 0.000 0.875 165 K N 0.211 120.696 120.400 0.142 0.000 2.020 165 K HA -0.087 4.350 4.320 0.196 0.000 0.212 165 K C 1.122 177.823 176.600 0.168 0.000 1.050 165 K CA 1.720 58.095 56.287 0.146 0.000 0.929 165 K CB -0.469 32.075 32.500 0.074 0.000 0.714 165 K HN 0.530 nan 8.250 nan 0.000 0.443 166 V N -5.733 114.222 119.914 0.069 0.000 3.141 166 V HA 0.791 5.029 4.120 0.196 0.000 0.312 166 V C 0.401 176.395 176.094 -0.167 0.000 1.157 166 V CA -0.372 61.883 62.300 -0.074 0.000 1.041 166 V CB 1.525 33.336 31.823 -0.020 0.000 1.071 166 V HN 0.441 nan 8.190 nan 0.000 0.441 167 G N 0.217 108.741 108.800 -0.460 0.000 2.154 167 G HA2 -0.120 3.957 3.960 0.196 0.000 0.186 167 G HA3 -0.120 3.957 3.960 0.196 0.000 0.186 167 G C -0.451 174.316 174.900 -0.221 0.000 1.000 167 G CA 0.236 45.025 45.100 -0.518 0.000 0.664 167 G HN 2.239 nan 8.290 nan 0.000 0.513 168 Y N 0.903 121.140 120.300 -0.105 0.000 2.509 168 Y HA 0.840 5.507 4.550 0.196 0.000 0.341 168 Y C 0.367 176.283 175.900 0.027 0.000 1.038 168 Y CA -1.159 56.928 58.100 -0.022 0.000 1.089 168 Y CB 1.154 39.630 38.460 0.026 0.000 1.241 168 Y HN 0.507 nan 8.280 nan 0.000 0.468 169 S N 0.722 116.540 115.700 0.195 0.000 2.693 169 S HA 0.447 5.034 4.470 0.196 0.000 0.276 169 S C -2.239 172.482 174.600 0.202 0.000 1.192 169 S CA -1.352 56.918 58.200 0.116 0.000 0.994 169 S CB 1.613 64.871 63.200 0.097 0.000 1.012 169 S HN 0.583 nan 8.310 nan 0.000 0.550 170 P HA 0.004 nan 4.420 nan 0.000 0.219 170 P C 0.865 178.270 177.300 0.174 0.000 1.150 170 P CA 1.028 64.211 63.100 0.139 0.000 0.814 170 P CB 0.009 31.726 31.700 0.027 0.000 0.787 171 E N 0.049 120.314 120.200 0.108 0.000 2.047 171 E HA -0.174 4.293 4.350 0.196 0.000 0.191 171 E C 1.941 178.582 176.600 0.069 0.000 0.987 171 E CA 1.193 57.633 56.400 0.066 0.000 0.799 171 E CB -0.744 28.983 29.700 0.045 0.000 0.752 171 E HN 0.381 nan 8.360 nan 0.000 0.449 172 E N -0.146 120.119 120.200 0.109 0.000 2.077 172 E HA -0.185 4.283 4.350 0.196 0.000 0.193 172 E C 1.782 178.429 176.600 0.077 0.000 0.989 172 E CA 0.936 57.389 56.400 0.088 0.000 0.800 172 E CB -0.224 29.550 29.700 0.124 0.000 0.746 172 E HN 0.218 nan 8.360 nan 0.000 0.452 173 F N 2.110 122.069 119.950 0.015 0.000 2.171 173 F HA -0.185 4.460 4.527 0.197 0.000 0.300 173 F C 2.237 177.983 175.800 -0.089 0.000 1.090 173 F CA 1.759 59.728 58.000 -0.051 0.000 1.293 173 F CB -0.049 38.999 39.000 0.080 0.000 1.013 173 F HN -0.057 nan 8.300 nan 0.000 0.486 174 E N 0.416 120.537 120.200 -0.131 0.000 2.085 174 E HA -0.335 4.133 4.350 0.196 0.000 0.194 174 E C 2.209 178.660 176.600 -0.249 0.000 0.994 174 E CA 1.665 57.919 56.400 -0.244 0.000 0.801 174 E CB -0.199 29.438 29.700 -0.104 0.000 0.743 174 E HN 0.332 nan 8.360 nan 0.000 0.453 175 K N 0.693 120.996 120.400 -0.162 0.000 2.001 175 K HA -0.162 4.276 4.320 0.196 0.000 0.208 175 K C 2.141 178.661 176.600 -0.133 0.000 1.048 175 K CA 1.337 57.561 56.287 -0.105 0.000 0.932 175 K CB -0.804 31.655 32.500 -0.069 0.000 0.715 175 K HN 0.223 nan 8.250 nan 0.000 0.437 176 L N 0.778 121.877 121.223 -0.206 0.000 2.013 176 L HA -0.142 4.315 4.340 0.196 0.000 0.212 176 L C 2.236 178.917 176.870 -0.316 0.000 1.073 176 L CA 2.468 57.165 54.840 -0.239 0.000 0.753 176 L CB -1.127 40.775 42.059 -0.262 0.000 0.890 176 L HN 0.316 nan 8.230 nan 0.000 0.432 177 A N -1.725 120.781 122.820 -0.524 0.000 1.902 177 A HA -0.280 4.157 4.320 0.196 0.000 0.217 177 A C 2.294 179.694 177.584 -0.306 0.000 1.181 177 A CA 1.761 53.465 52.037 -0.554 0.000 0.623 177 A CB -1.200 17.222 19.000 -0.964 0.000 0.818 177 A HN 0.651 nan 8.150 nan 0.000 0.443 178 Y N 1.192 121.296 120.300 -0.326 0.000 2.145 178 Y HA -0.216 4.451 4.550 0.195 0.000 0.286 178 Y C 1.830 177.624 175.900 -0.178 0.000 1.145 178 Y CA 2.063 60.031 58.100 -0.219 0.000 1.148 178 Y CB -0.214 38.138 38.460 -0.180 0.000 0.981 178 Y HN 0.348 nan 8.280 nan 0.000 0.507 179 D N 0.029 120.321 120.400 -0.180 0.000 2.117 179 D HA -0.161 4.597 4.640 0.196 0.000 0.198 179 D C 2.314 178.468 176.300 -0.243 0.000 0.982 179 D CA 1.512 55.382 54.000 -0.216 0.000 0.828 179 D CB -0.365 40.373 40.800 -0.104 0.000 0.967 179 D HN 0.399 nan 8.370 nan 0.000 0.464 180 L N 0.160 121.243 121.223 -0.233 0.000 2.023 180 L HA -0.081 4.376 4.340 0.196 0.000 0.205 180 L C 2.557 179.279 176.870 -0.246 0.000 1.073 180 L CA 0.620 55.328 54.840 -0.221 0.000 0.745 180 L CB -0.374 41.542 42.059 -0.239 0.000 0.900 180 L HN 0.019 nan 8.230 nan 0.000 0.435 181 L N -0.905 120.150 121.223 -0.281 0.000 2.127 181 L HA -0.197 4.260 4.340 0.196 0.000 0.211 181 L C 2.587 179.304 176.870 -0.255 0.000 1.089 181 L CA 1.008 55.693 54.840 -0.259 0.000 0.757 181 L CB -0.520 41.399 42.059 -0.233 0.000 0.899 181 L HN 0.214 nan 8.230 nan 0.000 0.434 182 S N -0.593 114.894 115.700 -0.355 0.000 2.453 182 S HA -0.043 4.544 4.470 0.196 0.000 0.231 182 S C 1.264 175.733 174.600 -0.218 0.000 1.005 182 S CA 0.700 58.685 58.200 -0.358 0.000 0.949 182 S CB -0.153 62.689 63.200 -0.597 0.000 0.774 182 S HN 0.459 nan 8.310 nan 0.000 0.510 183 N N 0.097 118.688 118.700 -0.182 0.000 2.328 183 N HA 0.246 5.104 4.740 0.196 0.000 0.247 183 N C 0.810 176.287 175.510 -0.055 0.000 1.165 183 N CA 0.512 53.495 53.050 -0.111 0.000 0.873 183 N CB 1.233 39.655 38.487 -0.109 0.000 1.125 183 N HN 0.472 nan 8.380 nan 0.000 0.513 184 G N 0.381 109.150 108.800 -0.052 0.000 2.316 184 G HA2 -0.213 3.865 3.960 0.196 0.000 0.203 184 G HA3 -0.213 3.865 3.960 0.196 0.000 0.203 184 G C 0.238 175.165 174.900 0.045 0.000 0.999 184 G CA -0.094 45.018 45.100 0.019 0.000 0.649 184 G HN 0.461 nan 8.290 nan 0.000 0.489 185 A N 0.776 123.539 122.820 -0.095 0.000 2.488 185 A HA 0.522 4.959 4.320 0.196 0.000 0.249 185 A C 1.105 178.480 177.584 -0.349 0.000 1.083 185 A CA 0.951 52.724 52.037 -0.440 0.000 0.768 185 A CB 0.261 18.907 19.000 -0.589 0.000 1.017 185 A HN 0.203 nan 8.150 nan 0.000 0.496 186 D N -0.039 120.124 120.400 -0.395 0.000 2.213 186 D HA 0.102 4.859 4.640 0.196 0.000 0.205 186 D C -0.000 176.208 176.300 -0.154 0.000 0.961 186 D CA 1.757 55.654 54.000 -0.172 0.000 0.853 186 D CB 0.071 40.858 40.800 -0.022 0.000 0.967 186 D HN 0.730 nan 8.370 nan 0.000 0.496 187 Y N -1.752 118.308 120.300 -0.400 0.000 2.597 187 Y HA 0.554 5.223 4.550 0.198 0.000 0.340 187 Y C -0.699 174.923 175.900 -0.462 0.000 1.097 187 Y CA -1.427 56.389 58.100 -0.473 0.000 1.037 187 Y CB 0.785 38.730 38.460 -0.860 0.000 1.305 187 Y HN -0.396 nan 8.280 nan 0.000 0.463 191 D N 1.167 121.617 120.400 0.083 0.000 2.400 191 D HA -0.021 4.737 4.640 0.196 0.000 0.238 191 D C 1.518 177.761 176.300 -0.095 0.000 1.157 191 D CA 0.076 54.089 54.000 0.021 0.000 0.889 191 D CB 1.038 41.873 40.800 0.057 0.000 1.199 191 D HN 0.387 nan 8.370 nan 0.000 0.436 192 E N 2.294 122.333 120.200 -0.270 0.000 2.265 192 E HA -0.232 4.235 4.350 0.196 0.000 0.196 192 E C 0.654 177.128 176.600 -0.211 0.000 0.996 192 E CA 1.015 57.153 56.400 -0.437 0.000 0.832 192 E CB -0.296 28.814 29.700 -0.983 0.000 0.756 192 E HN 0.494 nan 8.360 nan 0.000 0.491 193 N N 0.866 119.493 118.700 -0.123 0.000 2.236 193 N HA 0.013 4.870 4.740 0.196 0.000 0.196 193 N C 0.212 175.694 175.510 -0.047 0.000 1.114 193 N CA -0.304 52.706 53.050 -0.067 0.000 0.859 193 N CB -0.171 38.295 38.487 -0.035 0.000 0.982 193 N HN 0.093 nan 8.380 nan 0.000 0.493 194 L N 2.271 123.464 121.223 -0.050 0.000 2.283 194 L HA 0.355 4.812 4.340 0.196 0.000 0.287 194 L C 0.776 177.616 176.870 -0.049 0.000 1.073 194 L CA 0.102 54.906 54.840 -0.059 0.000 0.822 194 L CB 0.492 42.519 42.059 -0.054 0.000 1.186 194 L HN 0.297 nan 8.230 nan 0.000 0.436 195 T N -0.075 114.435 114.554 -0.074 0.000 1.944 195 T HA 0.279 4.747 4.350 0.196 0.000 0.177 195 T C 0.447 175.132 174.700 -0.026 0.000 0.694 195 T CA 0.213 62.291 62.100 -0.037 0.000 1.337 195 T CB 0.151 68.982 68.868 -0.061 0.000 3.196 195 T HN 0.322 nan 8.240 nan 0.000 0.405 196 S N 3.030 118.682 115.700 -0.079 0.000 2.399 196 S HA 0.451 5.039 4.470 0.196 0.000 0.198 196 S C -2.672 171.819 174.600 -0.182 0.000 1.294 196 S CA -1.259 56.892 58.200 -0.082 0.000 1.237 196 S CB -0.065 63.139 63.200 0.006 0.000 1.286 196 S HN 0.516 nan 8.310 nan 0.000 0.404 197 P HA 0.202 nan 4.420 nan 0.000 0.276 197 P C 1.534 178.521 177.300 -0.521 0.000 1.261 197 P CA -0.708 62.087 63.100 -0.509 0.000 0.800 197 P CB 0.297 31.377 31.700 -1.032 0.000 1.066 198 W N 1.540 122.668 121.300 -0.287 0.000 2.342 198 W HA -0.232 4.545 4.660 0.195 0.000 0.297 198 W C 1.476 177.923 176.519 -0.120 0.000 1.213 198 W CA 1.246 58.511 57.345 -0.133 0.000 1.251 198 W CB -2.024 27.427 29.460 -0.015 0.000 1.136 198 W HN 0.389 nan 8.180 nan 0.000 0.526 199 Y N 0.250 119.921 120.300 -1.048 0.000 2.546 199 Y HA 0.314 4.982 4.550 0.196 0.000 0.287 199 Y C 0.611 176.225 175.900 -0.477 0.000 1.158 199 Y CA 0.610 58.116 58.100 -0.990 0.000 1.307 199 Y CB -0.951 36.597 38.460 -1.521 0.000 1.036 199 Y HN -0.109 nan 8.280 nan 0.000 0.532 200 N N 1.249 119.569 118.700 -0.635 0.000 2.839 200 N HA 0.098 4.955 4.740 0.196 0.000 0.230 200 N C -1.483 173.841 175.510 -0.311 0.000 1.388 200 N CA -0.271 52.546 53.050 -0.388 0.000 0.747 200 N CB 0.678 38.914 38.487 -0.418 0.000 1.411 200 N HN 0.058 nan 8.380 nan 0.000 0.556 201 R N 1.582 121.981 120.500 -0.169 0.000 2.537 201 R HA 0.098 4.555 4.340 0.196 0.000 0.280 201 R C 1.323 177.625 176.300 0.002 0.000 1.058 201 R CA -0.326 55.736 56.100 -0.063 0.000 1.057 201 R CB 0.143 30.439 30.300 -0.007 0.000 0.973 201 R HN 0.487 nan 8.270 nan 0.000 0.438 202 F N 3.212 123.125 119.950 -0.062 0.000 2.069 202 F HA -0.309 4.337 4.527 0.199 0.000 0.298 202 F C 2.453 178.288 175.800 0.059 0.000 1.113 202 F CA 2.749 60.758 58.000 0.015 0.000 1.214 202 F CB -0.019 38.987 39.000 0.009 0.000 0.978 202 F HN 0.735 nan 8.300 nan 0.000 0.474 203 E N 0.277 120.641 120.200 0.273 0.000 2.153 203 E HA -0.225 4.242 4.350 0.196 0.000 0.194 203 E C 1.862 178.473 176.600 0.019 0.000 0.988 203 E CA 1.600 58.099 56.400 0.166 0.000 0.811 203 E CB -0.974 28.820 29.700 0.158 0.000 0.746 203 E HN 0.743 nan 8.360 nan 0.000 0.466 204 E N -0.306 119.889 120.200 -0.008 0.000 2.072 204 E HA -0.164 4.303 4.350 0.196 0.000 0.191 204 E C 2.445 178.983 176.600 -0.102 0.000 0.985 204 E CA 1.301 57.677 56.400 -0.040 0.000 0.801 204 E CB -0.137 29.547 29.700 -0.026 0.000 0.750 204 E HN 0.664 nan 8.360 nan 0.000 0.452 205 R N 0.617 121.009 120.500 -0.181 0.000 2.193 205 R HA 0.145 4.602 4.340 0.196 0.000 0.213 205 R C 2.146 178.139 176.300 -0.511 0.000 1.055 205 R CA 0.942 56.859 56.100 -0.306 0.000 0.995 205 R CB -0.148 29.881 30.300 -0.452 0.000 0.893 205 R HN 0.030 nan 8.270 nan 0.000 0.459 206 A N 2.034 124.617 122.820 -0.394 0.000 1.873 206 A HA -0.125 4.312 4.320 0.196 0.000 0.215 206 A C 1.944 179.431 177.584 -0.162 0.000 1.186 206 A CA 1.258 53.130 52.037 -0.274 0.000 0.616 206 A CB -0.283 18.703 19.000 -0.024 0.000 0.823 206 A HN 0.321 nan 8.150 nan 0.000 0.442 207 E N 0.012 120.153 120.200 -0.099 0.000 2.058 207 E HA -0.194 4.273 4.350 0.196 0.000 0.194 207 E C 2.007 178.553 176.600 -0.090 0.000 0.997 207 E CA 1.317 57.681 56.400 -0.060 0.000 0.801 207 E CB -0.437 29.242 29.700 -0.035 0.000 0.746 207 E HN 0.728 nan 8.360 nan 0.000 0.450 208 I N 0.646 121.142 120.570 -0.124 0.000 2.179 208 I HA -0.277 4.010 4.170 0.196 0.000 0.242 208 I C 2.493 178.513 176.117 -0.162 0.000 1.088 208 I CA 0.917 62.147 61.300 -0.117 0.000 1.357 208 I CB -0.203 37.755 38.000 -0.071 0.000 1.051 208 I HN 0.101 nan 8.210 nan 0.000 0.409 209 M N 0.216 119.648 119.600 -0.280 0.000 2.175 209 M HA -0.133 4.464 4.480 0.196 0.000 0.264 209 M C 2.577 178.802 176.300 -0.124 0.000 1.063 209 M CA 1.757 56.873 55.300 -0.306 0.000 1.119 209 M CB -1.403 30.778 32.600 -0.699 0.000 1.377 209 M HN 0.296 nan 8.290 nan 0.000 0.415 210 A N 0.246 123.020 122.820 -0.076 0.000 1.883 210 A HA -0.226 4.212 4.320 0.196 0.000 0.217 210 A C 2.343 179.918 177.584 -0.014 0.000 1.186 210 A CA 2.148 54.184 52.037 -0.003 0.000 0.624 210 A CB -0.679 18.329 19.000 0.013 0.000 0.822 210 A HN 0.515 nan 8.150 nan 0.000 0.444 211 K N -0.389 119.988 120.400 -0.039 0.000 2.025 211 K HA -0.058 4.380 4.320 0.196 0.000 0.207 211 K C 1.874 178.453 176.600 -0.034 0.000 1.049 211 K CA 1.533 57.798 56.287 -0.038 0.000 0.933 211 K CB -0.289 32.178 32.500 -0.054 0.000 0.714 211 K HN 0.495 nan 8.250 nan 0.000 0.438 212 I N 1.065 121.604 120.570 -0.052 0.000 2.252 212 I HA -0.259 4.029 4.170 0.196 0.000 0.245 212 I C 2.256 178.381 176.117 0.013 0.000 1.102 212 I CA 0.990 62.278 61.300 -0.019 0.000 1.385 212 I CB -0.139 37.818 38.000 -0.072 0.000 1.064 212 I HN 0.196 nan 8.210 nan 0.000 0.414 213 I N 0.611 121.177 120.570 -0.007 0.000 2.226 213 I HA -0.304 3.984 4.170 0.196 0.000 0.245 213 I C 2.059 178.192 176.117 0.027 0.000 1.100 213 I CA 1.362 62.672 61.300 0.015 0.000 1.374 213 I CB -0.473 37.553 38.000 0.042 0.000 1.057 213 I HN 0.225 nan 8.210 nan 0.000 0.413 214 D N 0.855 121.270 120.400 0.025 0.000 2.097 214 D HA -0.202 4.556 4.640 0.196 0.000 0.195 214 D C 2.071 178.390 176.300 0.031 0.000 0.989 214 D CA 1.210 55.226 54.000 0.026 0.000 0.827 214 D CB -0.175 40.636 40.800 0.018 0.000 0.966 214 D HN 0.235 nan 8.370 nan 0.000 0.456 215 K N 0.601 121.023 120.400 0.037 0.000 1.973 215 K HA -0.120 4.317 4.320 0.196 0.000 0.212 215 K C 2.060 178.718 176.600 0.097 0.000 1.047 215 K CA 1.100 57.425 56.287 0.064 0.000 0.937 215 K CB -0.220 32.320 32.500 0.067 0.000 0.721 215 K HN -0.087 nan 8.250 nan 0.000 0.440 216 V N 1.934 121.913 119.914 0.109 0.000 2.392 216 V HA -0.253 3.985 4.120 0.196 0.000 0.249 216 V C 2.132 178.229 176.094 0.005 0.000 1.059 216 V CA 2.014 64.334 62.300 0.033 0.000 1.051 216 V CB -0.501 31.289 31.823 -0.055 0.000 0.658 216 V HN 0.416 nan 8.190 nan 0.000 0.455 217 E N 0.073 120.283 120.200 0.016 0.000 2.110 217 E HA -0.255 4.212 4.350 0.196 0.000 0.193 217 E C 2.105 178.716 176.600 0.019 0.000 0.988 217 E CA 1.482 57.892 56.400 0.016 0.000 0.804 217 E CB -0.237 29.479 29.700 0.027 0.000 0.745 217 E HN 0.670 nan 8.360 nan 0.000 0.458 218 N N 1.084 119.799 118.700 0.026 0.000 2.142 218 N HA -0.168 4.689 4.740 0.196 0.000 0.186 218 N C 1.503 177.026 175.510 0.022 0.000 1.023 218 N CA 1.313 54.377 53.050 0.024 0.000 0.852 218 N CB 0.131 38.633 38.487 0.025 0.000 0.998 218 N HN 0.124 nan 8.380 nan 0.000 0.424 219 E N -1.499 118.719 120.200 0.029 0.000 2.152 219 E HA -0.073 4.394 4.350 0.196 0.000 0.192 219 E C 1.259 177.862 176.600 0.005 0.000 0.983 219 E CA 1.503 57.918 56.400 0.026 0.000 0.818 219 E CB 0.056 29.788 29.700 0.052 0.000 0.758 219 E HN 0.629 nan 8.360 nan 0.000 0.467 220 T N -4.271 110.279 114.554 -0.006 0.000 2.971 220 T HA 0.278 4.746 4.350 0.196 0.000 0.252 220 T C 1.538 176.236 174.700 -0.004 0.000 1.022 220 T CA 0.400 62.490 62.100 -0.016 0.000 0.980 220 T CB 0.885 69.730 68.868 -0.039 0.000 1.044 220 T HN 0.208 nan 8.240 nan 0.000 0.501 221 G N 0.909 109.711 108.800 0.004 0.000 2.155 221 G HA2 -0.235 3.843 3.960 0.196 0.000 0.257 221 G HA3 -0.235 3.843 3.960 0.196 0.000 0.257 221 G C -0.198 174.710 174.900 0.014 0.000 0.983 221 G CA 0.380 45.486 45.100 0.011 0.000 0.676 221 G HN 0.722 nan 8.290 nan 0.000 0.528 222 E N 0.224 120.428 120.200 0.007 0.000 2.191 222 E HA 0.602 5.069 4.350 0.196 0.000 0.274 222 E C 0.200 176.810 176.600 0.018 0.000 0.948 222 E CA -0.821 55.585 56.400 0.011 0.000 0.802 222 E CB 0.667 30.365 29.700 -0.003 0.000 1.137 222 E HN 0.043 nan 8.360 nan 0.000 0.397 223 K N 2.952 123.372 120.400 0.034 0.000 2.249 223 K HA 0.353 4.791 4.320 0.196 0.000 0.280 223 K C -0.418 176.211 176.600 0.047 0.000 1.033 223 K CA -0.374 55.943 56.287 0.050 0.000 0.946 223 K CB 0.742 33.285 32.500 0.071 0.000 1.005 223 K HN 0.306 nan 8.250 nan 0.000 0.469 224 K N 0.779 121.211 120.400 0.053 0.000 2.444 224 K HA 0.544 4.982 4.320 0.196 0.000 0.252 224 K C -0.088 176.573 176.600 0.102 0.000 0.993 224 K CA -0.691 55.624 56.287 0.046 0.000 0.847 224 K CB 2.275 34.776 32.500 0.002 0.000 1.340 224 K HN 0.629 nan 8.250 nan 0.000 0.446 225 T N -0.654 113.968 114.554 0.114 0.000 2.671 225 T HA 0.638 5.106 4.350 0.196 0.000 0.300 225 T C -2.089 172.732 174.700 0.202 0.000 1.238 225 T CA -0.554 61.668 62.100 0.203 0.000 1.020 225 T CB 0.891 69.953 68.868 0.323 0.000 1.503 225 T HN 0.546 nan 8.240 nan 0.000 0.497 226 W N 2.482 123.802 121.300 0.032 0.000 3.132 226 W HA 0.610 5.391 4.660 0.202 0.000 0.337 226 W C -2.279 174.324 176.519 0.140 0.000 1.082 226 W CA -1.737 55.595 57.345 -0.022 0.000 1.242 226 W CB 0.740 30.221 29.460 0.036 0.000 1.354 226 W HN 0.404 nan 8.180 nan 0.000 0.461 227 F N 5.910 125.609 119.950 -0.418 0.000 2.509 227 F HA 0.505 5.151 4.527 0.199 0.000 0.350 227 F C 0.953 176.230 175.800 -0.872 0.000 1.220 227 F CA -1.370 56.277 58.000 -0.589 0.000 1.151 227 F CB -0.602 38.050 39.000 -0.579 0.000 1.379 227 F HN 0.457 nan 8.300 nan 0.000 0.610 228 A N 2.972 125.165 122.820 -1.046 0.000 2.347 228 A HA 0.246 4.683 4.320 0.196 0.000 0.287 228 A C 0.473 177.875 177.584 -0.305 0.000 1.199 228 A CA -0.542 50.734 52.037 -1.269 0.000 0.851 228 A CB -0.179 17.737 19.000 -1.807 0.000 1.118 228 A HN 0.543 nan 8.150 nan 0.000 0.525 229 N N 2.706 121.354 118.700 -0.087 0.000 2.399 229 N HA 0.114 4.972 4.740 0.196 0.000 0.259 229 N C 0.806 176.392 175.510 0.127 0.000 1.160 229 N CA -0.304 52.761 53.050 0.026 0.000 0.946 229 N CB 0.242 38.731 38.487 0.004 0.000 1.156 229 N HN 0.636 nan 8.380 nan 0.000 0.489 230 I N -0.211 120.348 120.570 -0.019 0.000 3.793 230 I HA 0.186 4.474 4.170 0.196 0.000 0.315 230 I C -0.010 176.003 176.117 -0.174 0.000 1.275 230 I CA -0.231 60.942 61.300 -0.212 0.000 1.214 230 I CB -0.394 37.473 38.000 -0.222 0.000 1.018 230 I HN 0.111 nan 8.210 nan 0.000 0.439 231 T N 3.593 118.085 114.554 -0.104 0.000 2.800 231 T HA 0.382 4.849 4.350 0.196 0.000 0.283 231 T C 0.182 174.828 174.700 -0.090 0.000 0.999 231 T CA 0.778 62.824 62.100 -0.091 0.000 1.176 231 T CB 0.122 68.942 68.868 -0.080 0.000 0.973 231 T HN 0.705 nan 8.240 nan 0.000 0.519 232 A N 3.597 126.369 122.820 -0.080 0.000 2.410 232 A HA 0.514 4.952 4.320 0.196 0.000 0.300 232 A C -1.188 176.368 177.584 -0.047 0.000 1.077 232 A CA -1.019 50.977 52.037 -0.069 0.000 0.610 232 A CB 0.549 19.491 19.000 -0.097 0.000 1.371 232 A HN 0.605 nan 8.150 nan 0.000 0.510 233 D N 0.001 120.379 120.400 -0.036 0.000 2.378 233 D HA 0.205 4.963 4.640 0.196 0.000 0.238 233 D C 1.479 177.770 176.300 -0.014 0.000 1.180 233 D CA -0.061 53.928 54.000 -0.019 0.000 0.895 233 D CB 0.902 41.694 40.800 -0.014 0.000 1.192 233 D HN 0.531 nan 8.370 nan 0.000 0.438 234 L N 2.119 123.345 121.223 0.004 0.000 1.997 234 L HA -0.246 4.211 4.340 0.196 0.000 0.216 234 L C 2.201 179.094 176.870 0.037 0.000 1.074 234 L CA 1.773 56.632 54.840 0.032 0.000 0.763 234 L CB -0.543 41.537 42.059 0.035 0.000 0.890 234 L HN 0.472 nan 8.230 nan 0.000 0.434 235 L N -1.073 120.162 121.223 0.020 0.000 2.046 235 L HA -0.211 4.246 4.340 0.196 0.000 0.208 235 L C 2.490 179.358 176.870 -0.004 0.000 1.077 235 L CA 1.365 56.217 54.840 0.020 0.000 0.747 235 L CB -0.703 41.362 42.059 0.010 0.000 0.896 235 L HN 0.269 nan 8.230 nan 0.000 0.432 236 E N -0.184 119.997 120.200 -0.032 0.000 2.106 236 E HA -0.173 4.295 4.350 0.196 0.000 0.192 236 E C 2.266 178.792 176.600 -0.123 0.000 0.984 236 E CA 1.151 57.506 56.400 -0.076 0.000 0.806 236 E CB -0.174 29.476 29.700 -0.083 0.000 0.750 236 E HN 0.382 nan 8.360 nan 0.000 0.458 237 M N 0.117 119.662 119.600 -0.091 0.000 2.117 237 M HA -0.178 4.420 4.480 0.196 0.000 0.262 237 M C 1.963 178.215 176.300 -0.080 0.000 1.065 237 M CA 1.457 56.691 55.300 -0.111 0.000 1.114 237 M CB -0.291 32.276 32.600 -0.054 0.000 1.361 237 M HN 0.125 nan 8.290 nan 0.000 0.408 238 E N 0.181 120.379 120.200 -0.004 0.000 2.051 238 E HA -0.237 4.230 4.350 0.196 0.000 0.192 238 E C 2.037 178.640 176.600 0.004 0.000 0.991 238 E CA 1.284 57.711 56.400 0.044 0.000 0.799 238 E CB -0.175 29.591 29.700 0.110 0.000 0.748 238 E HN 0.574 nan 8.360 nan 0.000 0.449 239 Q N 0.344 120.125 119.800 -0.032 0.000 2.096 239 Q HA -0.183 4.275 4.340 0.196 0.000 0.204 239 Q C 2.206 178.139 176.000 -0.113 0.000 0.982 239 Q CA 1.352 57.124 55.803 -0.051 0.000 0.850 239 Q CB -0.127 28.579 28.738 -0.053 0.000 0.901 239 Q HN 0.146 nan 8.270 nan 0.000 0.422 240 R N 0.097 120.453 120.500 -0.240 0.000 2.115 240 R HA -0.046 4.411 4.340 0.196 0.000 0.226 240 R C 2.207 178.387 176.300 -0.201 0.000 1.100 240 R CA 0.814 56.640 56.100 -0.457 0.000 0.980 240 R CB -0.126 29.549 30.300 -1.043 0.000 0.875 240 R HN 0.210 nan 8.270 nan 0.000 0.445 241 L N 0.280 121.416 121.223 -0.145 0.000 2.093 241 L HA -0.153 4.304 4.340 0.196 0.000 0.208 241 L C 2.487 179.158 176.870 -0.332 0.000 1.085 241 L CA 1.295 56.065 54.840 -0.117 0.000 0.755 241 L CB -0.323 41.754 42.059 0.029 0.000 0.904 241 L HN 0.260 nan 8.230 nan 0.000 0.435 242 E N 0.047 120.087 120.200 -0.266 0.000 2.072 242 E HA -0.186 4.282 4.350 0.196 0.000 0.191 242 E C 2.246 178.725 176.600 -0.201 0.000 0.985 242 E CA 1.230 57.425 56.400 -0.341 0.000 0.801 242 E CB 0.155 29.802 29.700 -0.087 0.000 0.750 242 E HN 0.231 nan 8.360 nan 0.000 0.452 243 V N 1.422 121.305 119.914 -0.051 0.000 2.287 243 V HA -0.299 3.939 4.120 0.196 0.000 0.248 243 V C 2.457 178.595 176.094 0.073 0.000 1.053 243 V CA 1.652 63.993 62.300 0.068 0.000 1.027 243 V CB -0.485 31.479 31.823 0.235 0.000 0.646 243 V HN 0.356 nan 8.190 nan 0.000 0.447 244 L N -0.058 121.214 121.223 0.083 0.000 2.012 244 L HA -0.189 4.268 4.340 0.196 0.000 0.210 244 L C 2.749 179.600 176.870 -0.032 0.000 1.073 244 L CA 1.740 56.623 54.840 0.071 0.000 0.748 244 L CB -0.866 41.231 42.059 0.064 0.000 0.891 244 L HN 0.377 nan 8.230 nan 0.000 0.431 245 A N -0.235 122.464 122.820 -0.202 0.000 1.902 245 A HA -0.228 4.209 4.320 0.196 0.000 0.217 245 A C 1.904 179.435 177.584 -0.088 0.000 1.181 245 A CA 1.940 53.848 52.037 -0.216 0.000 0.623 245 A CB -0.533 18.105 19.000 -0.605 0.000 0.818 245 A HN 0.360 nan 8.150 nan 0.000 0.443 246 D N -0.141 120.208 120.400 -0.085 0.000 2.178 246 D HA -0.085 4.673 4.640 0.196 0.000 0.201 246 D C 1.547 177.855 176.300 0.012 0.000 0.980 246 D CA 0.955 54.944 54.000 -0.018 0.000 0.842 246 D CB -0.188 40.606 40.800 -0.008 0.000 0.948 246 D HN 0.465 nan 8.370 nan 0.000 0.472 247 L N -0.855 120.382 121.223 0.024 0.000 2.592 247 L HA 0.212 4.669 4.340 0.196 0.000 0.227 247 L C 1.390 178.290 176.870 0.049 0.000 1.127 247 L CA 0.231 55.096 54.840 0.043 0.000 0.884 247 L CB 0.146 42.243 42.059 0.063 0.000 1.065 247 L HN 0.069 nan 8.230 nan 0.000 0.457 248 G N 0.582 109.408 108.800 0.043 0.000 2.153 248 G HA2 -0.277 3.800 3.960 0.196 0.000 0.252 248 G HA3 -0.277 3.800 3.960 0.196 0.000 0.252 248 G C 0.288 175.229 174.900 0.068 0.000 0.994 248 G CA -0.013 45.118 45.100 0.053 0.000 0.698 248 G HN 0.227 nan 8.290 nan 0.000 0.521 249 L N -1.294 119.978 121.223 0.081 0.000 2.476 249 L HA 0.430 4.887 4.340 0.196 0.000 0.255 249 L C 1.738 178.647 176.870 0.066 0.000 1.218 249 L CA 0.194 55.104 54.840 0.116 0.000 0.819 249 L CB 0.530 42.702 42.059 0.187 0.000 1.119 249 L HN 0.121 nan 8.230 nan 0.000 0.485 250 K N -1.261 119.178 120.400 0.065 0.000 2.464 250 K HA 0.211 4.649 4.320 0.196 0.000 0.206 250 K C -0.469 175.956 176.600 -0.292 0.000 1.186 250 K CA -0.078 56.161 56.287 -0.079 0.000 0.990 250 K CB 0.669 33.142 32.500 -0.045 0.000 1.003 250 K HN 0.460 nan 8.250 nan 0.000 0.562 251 H N -0.573 118.456 119.070 -0.068 0.000 2.690 251 H HA 0.575 5.247 4.556 0.194 0.000 0.368 251 H C -1.381 173.853 175.328 -0.156 0.000 1.150 251 H CA -0.735 55.232 56.048 -0.136 0.000 1.174 251 H CB 2.135 31.871 29.762 -0.043 0.000 1.684 251 H HN 0.094 nan 8.280 nan 0.000 0.538 252 A N 3.169 125.964 122.820 -0.043 0.000 2.343 252 A HA 0.488 4.926 4.320 0.196 0.000 0.308 252 A C -0.754 176.780 177.584 -0.084 0.000 1.092 252 A CA -0.749 51.244 52.037 -0.074 0.000 0.751 252 A CB 0.896 19.866 19.000 -0.049 0.000 1.203 252 A HN 0.720 nan 8.150 nan 0.000 0.452 253 M N 3.437 122.980 119.600 -0.095 0.000 2.318 253 M HA 0.709 5.306 4.480 0.196 0.000 0.347 253 M C -1.787 174.476 176.300 -0.062 0.000 1.175 253 M CA -0.356 54.911 55.300 -0.055 0.000 1.075 253 M CB 1.255 33.844 32.600 -0.019 0.000 1.614 253 M HN 0.396 nan 8.290 nan 0.000 0.456 254 V N 3.582 123.450 119.914 -0.076 0.000 2.733 254 V HA 0.271 4.508 4.120 0.196 0.000 0.306 254 V C -1.251 174.772 176.094 -0.118 0.000 1.084 254 V CA -0.934 61.305 62.300 -0.102 0.000 0.905 254 V CB 2.142 33.893 31.823 -0.121 0.000 1.010 254 V HN 0.778 nan 8.190 nan 0.000 0.424 255 D N 3.345 123.683 120.400 -0.104 0.000 2.416 255 D HA 0.112 4.870 4.640 0.196 0.000 0.240 255 D C 1.275 177.484 176.300 -0.152 0.000 1.250 255 D CA 0.110 54.052 54.000 -0.096 0.000 0.967 255 D CB 1.450 42.203 40.800 -0.079 0.000 1.059 255 D HN 0.488 nan 8.370 nan 0.000 0.512 256 V N 0.687 120.442 119.914 -0.264 0.000 2.453 256 V HA -0.198 4.039 4.120 0.196 0.000 0.247 256 V C 1.907 177.805 176.094 -0.326 0.000 1.048 256 V CA 0.871 62.935 62.300 -0.393 0.000 1.049 256 V CB -0.644 30.697 31.823 -0.804 0.000 0.672 256 V HN 0.281 nan 8.190 nan 0.000 0.457 257 V N 0.517 120.301 119.914 -0.217 0.000 2.358 257 V HA -0.178 4.060 4.120 0.196 0.000 0.246 257 V C 2.536 178.598 176.094 -0.052 0.000 1.047 257 V CA 2.522 64.791 62.300 -0.051 0.000 1.035 257 V CB -0.533 31.352 31.823 0.102 0.000 0.658 257 V HN 0.466 nan 8.190 nan 0.000 0.452 258 I N -0.273 120.270 120.570 -0.045 0.000 2.252 258 I HA -0.200 4.087 4.170 0.196 0.000 0.245 258 I C 2.553 178.637 176.117 -0.056 0.000 1.102 258 I CA 1.607 62.889 61.300 -0.029 0.000 1.385 258 I CB -0.572 37.414 38.000 -0.022 0.000 1.064 258 I HN 0.301 nan 8.210 nan 0.000 0.414 259 T N 0.277 114.778 114.554 -0.088 0.000 2.652 259 T HA 0.020 4.488 4.350 0.196 0.000 0.267 259 T C 0.916 175.568 174.700 -0.079 0.000 1.039 259 T CA 1.404 63.457 62.100 -0.077 0.000 1.153 259 T CB -0.513 68.301 68.868 -0.090 0.000 0.863 259 T HN 0.670 nan 8.240 nan 0.000 0.428 260 G N -0.937 107.764 108.800 -0.166 0.000 2.612 260 G HA2 -0.118 3.959 3.960 0.196 0.000 0.686 260 G HA3 -0.118 3.959 3.960 0.196 0.000 0.686 260 G C 0.040 174.836 174.900 -0.174 0.000 1.274 260 G CA -0.281 44.689 45.100 -0.217 0.000 0.849 260 G HN 0.362 nan 8.290 nan 0.000 0.595 261 W N 0.396 121.761 121.300 0.109 0.000 2.467 261 W HA 0.212 4.907 4.660 0.060 0.000 0.275 261 W C 2.497 179.073 176.519 0.095 0.000 1.239 261 W CA 1.042 58.453 57.345 0.109 0.000 1.266 261 W CB -0.044 29.462 29.460 0.076 0.000 1.112 261 W HN 0.914 nan 8.180 nan 0.000 0.576 262 G N 0.272 109.224 108.800 0.254 0.000 2.422 262 G HA2 -0.063 4.014 3.960 0.196 0.000 0.218 262 G HA3 -0.063 4.014 3.960 0.196 0.000 0.218 262 G C 1.482 176.467 174.900 0.140 0.000 1.140 262 G CA 1.180 46.383 45.100 0.172 0.000 0.775 262 G HN 0.293 nan 8.290 nan 0.000 0.545 263 A N -0.884 122.016 122.820 0.134 0.000 2.419 263 A HA 0.509 4.947 4.320 0.196 0.000 0.233 263 A C 1.837 179.528 177.584 0.178 0.000 1.217 263 A CA 0.046 52.171 52.037 0.147 0.000 0.944 263 A CB 0.070 19.137 19.000 0.113 0.000 1.025 263 A HN 0.234 nan 8.150 nan 0.000 0.524 264 L N 0.441 121.757 121.223 0.155 0.000 2.083 264 L HA -0.005 4.452 4.340 0.196 0.000 0.209 264 L C 2.290 179.255 176.870 0.157 0.000 1.083 264 L CA 2.201 57.120 54.840 0.130 0.000 0.752 264 L CB -0.571 41.567 42.059 0.132 0.000 0.899 264 L HN 0.505 nan 8.230 nan 0.000 0.433 265 R N -2.085 118.538 120.500 0.205 0.000 2.075 265 R HA -0.248 4.209 4.340 0.196 0.000 0.232 265 R C 2.404 178.798 176.300 0.157 0.000 1.126 265 R CA 1.722 57.935 56.100 0.187 0.000 0.963 265 R CB -0.626 29.791 30.300 0.194 0.000 0.858 265 R HN 0.433 nan 8.270 nan 0.000 0.435 266 Y N 1.055 121.391 120.300 0.059 0.000 2.128 266 Y HA -0.245 4.416 4.550 0.185 0.000 0.284 266 Y C 1.865 177.782 175.900 0.028 0.000 1.154 266 Y CA 1.639 59.760 58.100 0.034 0.000 1.149 266 Y CB -0.195 38.282 38.460 0.029 0.000 0.976 266 Y HN 0.040 nan 8.280 nan 0.000 0.505 267 I N 0.757 121.310 120.570 -0.027 0.000 2.208 267 I HA -0.288 3.999 4.170 0.196 0.000 0.245 267 I C 2.638 178.691 176.117 -0.105 0.000 1.097 267 I CA 1.560 62.790 61.300 -0.116 0.000 1.363 267 I CB -1.333 36.663 38.000 -0.007 0.000 1.051 267 I HN 0.310 nan 8.210 nan 0.000 0.413 268 R N 1.302 121.785 120.500 -0.028 0.000 2.081 268 R HA -0.186 4.272 4.340 0.196 0.000 0.235 268 R C 1.637 177.921 176.300 -0.028 0.000 1.131 268 R CA 1.805 57.905 56.100 -0.001 0.000 0.960 268 R CB -0.400 29.936 30.300 0.059 0.000 0.856 268 R HN 0.321 nan 8.270 nan 0.000 0.436 269 D N 0.823 121.188 120.400 -0.058 0.000 2.117 269 D HA -0.151 4.606 4.640 0.196 0.000 0.198 269 D C 1.906 178.104 176.300 -0.170 0.000 0.982 269 D CA 0.690 54.640 54.000 -0.083 0.000 0.828 269 D CB -0.251 40.514 40.800 -0.057 0.000 0.967 269 D HN 0.140 nan 8.370 nan 0.000 0.464 270 L N 1.167 122.215 121.223 -0.293 0.000 2.017 270 L HA -0.081 4.376 4.340 0.196 0.000 0.208 270 L C 2.167 178.922 176.870 -0.191 0.000 1.073 270 L CA 1.736 56.361 54.840 -0.358 0.000 0.745 270 L CB -0.939 40.843 42.059 -0.461 0.000 0.894 270 L HN -0.029 nan 8.230 nan 0.000 0.432 271 A N -0.640 122.153 122.820 -0.045 0.000 1.908 271 A HA -0.143 4.294 4.320 0.196 0.000 0.218 271 A C 2.444 180.081 177.584 0.090 0.000 1.181 271 A CA 1.978 54.065 52.037 0.083 0.000 0.627 271 A CB -1.166 17.855 19.000 0.035 0.000 0.818 271 A HN 0.569 nan 8.150 nan 0.000 0.445 272 A N -0.129 122.711 122.820 0.034 0.000 1.902 272 A HA -0.174 4.263 4.320 0.196 0.000 0.217 272 A C 1.747 179.342 177.584 0.019 0.000 1.181 272 A CA 1.872 53.946 52.037 0.063 0.000 0.623 272 A CB -0.606 18.410 19.000 0.026 0.000 0.818 272 A HN 0.433 nan 8.150 nan 0.000 0.443 273 D N -1.552 118.794 120.400 -0.090 0.000 2.218 273 D HA -0.113 4.644 4.640 0.196 0.000 0.204 273 D C 1.056 177.288 176.300 -0.114 0.000 0.976 273 D CA 1.072 54.979 54.000 -0.155 0.000 0.853 273 D CB -0.248 40.375 40.800 -0.296 0.000 0.939 273 D HN 0.583 nan 8.370 nan 0.000 0.481 274 Y N -0.222 120.088 120.300 0.017 0.000 2.511 274 Y HA 0.263 4.929 4.550 0.193 0.000 0.279 274 Y C 1.806 177.743 175.900 0.061 0.000 1.157 274 Y CA 0.199 58.316 58.100 0.028 0.000 1.300 274 Y CB 0.084 38.551 38.460 0.012 0.000 1.052 274 Y HN -0.019 nan 8.280 nan 0.000 0.529 275 G N 0.862 109.801 108.800 0.231 0.000 2.198 275 G HA2 -0.281 3.797 3.960 0.196 0.000 0.257 275 G HA3 -0.281 3.797 3.960 0.196 0.000 0.257 275 G C -0.258 174.820 174.900 0.297 0.000 1.042 275 G CA 0.050 45.325 45.100 0.291 0.000 0.791 275 G HN 0.269 nan 8.290 nan 0.000 0.502 276 L N 0.270 121.605 121.223 0.186 0.000 2.295 276 L HA 0.734 5.192 4.340 0.196 0.000 0.285 276 L C 0.956 177.681 176.870 -0.241 0.000 1.035 276 L CA -0.559 54.241 54.840 -0.067 0.000 0.806 276 L CB 1.697 43.751 42.059 -0.007 0.000 1.214 276 L HN 0.313 nan 8.230 nan 0.000 0.426 277 A N 4.685 127.022 122.820 -0.805 0.000 2.371 277 A HA 0.624 5.062 4.320 0.196 0.000 0.257 277 A C -0.315 177.085 177.584 -0.308 0.000 1.089 277 A CA -0.198 51.375 52.037 -0.773 0.000 0.794 277 A CB 0.153 18.402 19.000 -1.251 0.000 1.029 277 A HN 0.658 nan 8.150 nan 0.000 0.488 278 I N 1.348 121.834 120.570 -0.140 0.000 2.362 278 I HA 0.220 4.507 4.170 0.196 0.000 0.289 278 I C -0.242 175.798 176.117 -0.128 0.000 0.994 278 I CA -0.301 60.941 61.300 -0.098 0.000 1.158 278 I CB 1.503 39.460 38.000 -0.072 0.000 1.315 278 I HN 0.808 nan 8.210 nan 0.000 0.451 279 H N 4.794 123.685 119.070 -0.297 0.000 2.552 279 H HA 0.569 5.244 4.556 0.198 0.000 0.311 279 H C 0.033 175.211 175.328 -0.250 0.000 1.071 279 H CA -0.368 55.431 56.048 -0.415 0.000 1.307 279 H CB 1.285 30.553 29.762 -0.824 0.000 1.416 279 H HN 0.684 nan 8.280 nan 0.000 0.464 280 G N 4.485 112.920 108.800 -0.608 0.000 2.335 280 G HA2 0.147 4.224 3.960 0.196 0.000 0.314 280 G HA3 0.147 4.224 3.960 0.196 0.000 0.314 280 G C -1.121 173.500 174.900 -0.464 0.000 1.129 280 G CA -0.431 44.393 45.100 -0.459 0.000 0.912 280 G HN 0.748 nan 8.290 nan 0.000 0.443 281 H N 2.680 121.505 119.070 -0.408 0.000 2.488 281 H HA 0.231 4.901 4.556 0.191 0.000 0.322 281 H C 0.866 175.974 175.328 -0.367 0.000 1.078 281 H CA -0.591 55.190 56.048 -0.446 0.000 1.260 281 H CB 1.356 30.935 29.762 -0.305 0.000 1.425 281 H HN 0.665 nan 8.280 nan 0.000 0.471 282 R N 3.198 123.370 120.500 -0.547 0.000 2.480 282 R HA 0.380 4.838 4.340 0.196 0.000 0.277 282 R C 0.256 176.543 176.300 -0.021 0.000 1.008 282 R CA -0.365 55.570 56.100 -0.275 0.000 1.090 282 R CB 0.068 30.144 30.300 -0.373 0.000 1.234 282 R HN 0.352 nan 8.270 nan 0.000 0.549 283 A N 1.681 124.586 122.820 0.141 0.000 2.598 283 A HA 0.049 4.486 4.320 0.196 0.000 0.239 283 A C 0.937 178.573 177.584 0.087 0.000 1.032 283 A CA 1.111 53.262 52.037 0.190 0.000 0.760 283 A CB -0.192 18.934 19.000 0.210 0.000 0.946 283 A HN 0.859 nan 8.150 nan 0.000 0.512 284 M N 0.417 120.034 119.600 0.027 0.000 3.038 284 M HA -0.292 4.305 4.480 0.196 0.000 0.218 284 M C 1.038 177.236 176.300 -0.171 0.000 0.566 284 M CA 1.950 57.235 55.300 -0.025 0.000 0.836 284 M CB -2.037 30.598 32.600 0.058 0.000 2.977 284 M HN 1.279 nan 8.290 nan 0.000 0.299 285 H N -0.166 118.750 119.070 -0.257 0.000 2.390 285 H HA 0.203 4.873 4.556 0.190 0.000 0.298 285 H C 1.691 176.567 175.328 -0.754 0.000 1.106 285 H CA 2.177 57.851 56.048 -0.624 0.000 1.297 285 H CB -0.626 28.917 29.762 -0.366 0.000 1.375 285 H HN 0.523 nan 8.280 nan 0.000 0.509 286 A N 1.167 123.216 122.820 -1.284 0.000 2.121 286 A HA 0.128 4.566 4.320 0.196 0.000 0.218 286 A C 2.587 179.915 177.584 -0.425 0.000 1.154 286 A CA 0.995 52.514 52.037 -0.863 0.000 0.679 286 A CB -1.082 17.495 19.000 -0.705 0.000 0.795 286 A HN 0.726 nan 8.150 nan 0.000 0.458 287 A N -0.499 122.115 122.820 -0.342 0.000 2.019 287 A HA 0.067 4.504 4.320 0.196 0.000 0.219 287 A C 1.572 179.169 177.584 0.021 0.000 1.164 287 A CA 1.606 53.587 52.037 -0.093 0.000 0.644 287 A CB -0.619 18.403 19.000 0.037 0.000 0.805 287 A HN 1.182 nan 8.150 nan 0.000 0.449 288 F N -3.322 116.598 119.950 -0.050 0.000 2.871 288 F HA 0.228 4.878 4.527 0.205 0.000 0.344 288 F C 1.429 177.211 175.800 -0.030 0.000 1.078 288 F CA 0.591 58.560 58.000 -0.052 0.000 1.149 288 F CB -0.379 38.565 39.000 -0.093 0.000 1.087 288 F HN 0.027 nan 8.300 nan 0.000 0.557 289 T N -2.704 111.706 114.554 -0.239 0.000 3.040 289 T HA 0.199 4.666 4.350 0.196 0.000 0.250 289 T C 1.735 176.422 174.700 -0.022 0.000 1.058 289 T CA 0.371 62.437 62.100 -0.056 0.000 0.988 289 T CB -0.058 68.805 68.868 -0.008 0.000 0.993 289 T HN 0.368 nan 8.240 nan 0.000 0.519 290 R N 1.448 121.911 120.500 -0.061 0.000 2.080 290 R HA 0.140 4.597 4.340 0.196 0.000 0.222 290 R C 0.691 176.996 176.300 0.008 0.000 1.107 290 R CA 0.336 56.416 56.100 -0.034 0.000 0.980 290 R CB -0.144 30.117 30.300 -0.065 0.000 0.879 290 R HN 0.240 nan 8.270 nan 0.000 0.439 291 N N 1.455 120.182 118.700 0.045 0.000 2.416 291 N HA 0.013 4.870 4.740 0.196 0.000 0.265 291 N C -2.061 173.494 175.510 0.074 0.000 1.195 291 N CA -1.606 51.502 53.050 0.097 0.000 0.943 291 N CB 1.566 40.153 38.487 0.166 0.000 1.115 291 N HN 0.040 nan 8.380 nan 0.000 0.481 292 P HA -0.039 nan 4.420 nan 0.000 0.228 292 P C -0.044 177.120 177.300 -0.227 0.000 1.151 292 P CA 1.154 64.148 63.100 -0.176 0.000 0.770 292 P CB 0.048 31.560 31.700 -0.313 0.000 0.786 293 Y N -3.128 117.248 120.300 0.127 0.000 2.481 293 Y HA 0.301 4.968 4.550 0.195 0.000 0.247 293 Y C 0.541 176.599 175.900 0.263 0.000 1.151 293 Y CA -0.146 58.059 58.100 0.175 0.000 1.238 293 Y CB 0.281 38.832 38.460 0.151 0.000 1.179 293 Y HN -0.031 nan 8.280 nan 0.000 0.524 294 H N -0.855 118.356 119.070 0.235 0.000 3.137 294 H HA 0.552 5.227 4.556 0.197 0.000 0.336 294 H C 0.016 175.426 175.328 0.137 0.000 1.055 294 H CA -0.147 56.029 56.048 0.213 0.000 1.349 294 H CB 1.062 30.934 29.762 0.183 0.000 1.939 294 H HN 0.249 nan 8.280 nan 0.000 0.487 295 G N 2.619 111.220 108.800 -0.333 0.000 2.255 295 G HA2 -0.018 4.060 3.960 0.196 0.000 0.216 295 G HA3 -0.018 4.060 3.960 0.196 0.000 0.216 295 G C -1.494 173.350 174.900 -0.093 0.000 1.307 295 G CA -0.351 44.542 45.100 -0.345 0.000 1.162 295 G HN 0.635 nan 8.290 nan 0.000 0.494 296 I N 1.045 121.676 120.570 0.102 0.000 2.465 296 I HA 0.529 4.816 4.170 0.196 0.000 0.291 296 I C 0.615 176.869 176.117 0.229 0.000 1.014 296 I CA -0.707 60.723 61.300 0.217 0.000 1.093 296 I CB 2.037 40.184 38.000 0.245 0.000 1.267 296 I HN 0.596 nan 8.210 nan 0.000 0.431 297 S N 4.370 120.167 115.700 0.162 0.000 2.576 297 S HA 0.102 4.690 4.470 0.196 0.000 0.276 297 S C 1.020 175.713 174.600 0.154 0.000 1.339 297 S CA -0.456 57.823 58.200 0.132 0.000 1.039 297 S CB 0.740 64.008 63.200 0.114 0.000 0.902 297 S HN 0.642 nan 8.310 nan 0.000 0.516 298 M N 5.131 124.802 119.600 0.118 0.000 2.267 298 M HA -0.000 4.597 4.480 0.196 0.000 0.263 298 M C 1.221 177.556 176.300 0.059 0.000 1.063 298 M CA 1.595 56.938 55.300 0.072 0.000 1.090 298 M CB -0.875 31.728 32.600 0.006 0.000 1.392 298 M HN 0.846 nan 8.290 nan 0.000 0.422 299 F N -0.627 119.294 119.950 -0.050 0.000 2.095 299 F HA -0.225 4.420 4.527 0.195 0.000 0.298 299 F C 1.869 177.598 175.800 -0.118 0.000 1.104 299 F CA 1.912 59.846 58.000 -0.109 0.000 1.232 299 F CB -0.425 38.516 39.000 -0.098 0.000 0.987 299 F HN -0.018 nan 8.300 nan 0.000 0.475 300 V N 0.812 120.798 119.914 0.119 0.000 2.261 300 V HA -0.330 3.907 4.120 0.196 0.000 0.246 300 V C 2.466 178.478 176.094 -0.137 0.000 1.047 300 V CA 2.031 64.311 62.300 -0.033 0.000 1.015 300 V CB -0.815 31.008 31.823 0.000 0.000 0.642 300 V HN 0.362 nan 8.190 nan 0.000 0.446 301 L N 0.138 121.336 121.223 -0.042 0.000 2.012 301 L HA -0.208 4.249 4.340 0.196 0.000 0.210 301 L C 2.806 179.589 176.870 -0.146 0.000 1.073 301 L CA 1.802 56.583 54.840 -0.100 0.000 0.748 301 L CB -1.069 41.062 42.059 0.119 0.000 0.891 301 L HN 0.391 nan 8.230 nan 0.000 0.431 302 A N 0.369 123.123 122.820 -0.110 0.000 1.883 302 A HA -0.279 4.158 4.320 0.196 0.000 0.217 302 A C 2.437 179.892 177.584 -0.214 0.000 1.186 302 A CA 2.192 54.145 52.037 -0.140 0.000 0.624 302 A CB -0.546 18.302 19.000 -0.254 0.000 0.822 302 A HN 0.361 nan 8.150 nan 0.000 0.444 303 K N -0.345 119.853 120.400 -0.337 0.000 2.032 303 K HA -0.126 4.311 4.320 0.196 0.000 0.209 303 K C 1.933 178.375 176.600 -0.263 0.000 1.048 303 K CA 1.706 57.817 56.287 -0.294 0.000 0.927 303 K CB -0.346 31.929 32.500 -0.376 0.000 0.712 303 K HN 0.488 nan 8.250 nan 0.000 0.441 304 L N -0.183 120.848 121.223 -0.321 0.000 2.056 304 L HA -0.173 4.284 4.340 0.196 0.000 0.207 304 L C 2.398 179.184 176.870 -0.140 0.000 1.078 304 L CA 1.041 55.686 54.840 -0.325 0.000 0.749 304 L CB -0.541 41.311 42.059 -0.345 0.000 0.901 304 L HN 0.206 nan 8.230 nan 0.000 0.433 305 Y N -0.105 120.211 120.300 0.026 0.000 2.293 305 Y HA -0.182 4.466 4.550 0.162 0.000 0.291 305 Y C 2.782 178.650 175.900 -0.053 0.000 1.137 305 Y CA 0.929 59.034 58.100 0.009 0.000 1.202 305 Y CB -0.622 37.812 38.460 -0.042 0.000 0.990 305 Y HN 0.101 nan 8.280 nan 0.000 0.537 306 R N 0.452 120.972 120.500 0.032 0.000 2.073 306 R HA -0.159 4.298 4.340 0.196 0.000 0.234 306 R C 2.032 178.312 176.300 -0.033 0.000 1.134 306 R CA 1.570 57.647 56.100 -0.039 0.000 0.952 306 R CB -0.560 29.659 30.300 -0.136 0.000 0.850 306 R HN 0.334 nan 8.270 nan 0.000 0.433 307 L N 0.534 121.686 121.223 -0.119 0.000 2.042 307 L HA -0.206 4.251 4.340 0.196 0.000 0.210 307 L C 2.537 179.369 176.870 -0.064 0.000 1.076 307 L CA 1.335 56.027 54.840 -0.248 0.000 0.749 307 L CB -0.399 41.140 42.059 -0.866 0.000 0.893 307 L HN 0.283 nan 8.230 nan 0.000 0.432 308 I N -0.470 120.112 120.570 0.021 0.000 2.208 308 I HA -0.213 4.074 4.170 0.196 0.000 0.245 308 I C 1.466 177.696 176.117 0.187 0.000 1.097 308 I CA 1.491 62.942 61.300 0.251 0.000 1.363 308 I CB -0.393 37.789 38.000 0.303 0.000 1.051 308 I HN 0.529 nan 8.210 nan 0.000 0.413 309 G N 0.510 109.382 108.800 0.120 0.000 2.165 309 G HA2 -0.097 3.980 3.960 0.196 0.000 0.144 309 G HA3 -0.097 3.980 3.960 0.196 0.000 0.144 309 G C -0.005 174.929 174.900 0.057 0.000 1.049 309 G CA -0.767 44.385 45.100 0.087 0.000 0.741 309 G HN 0.046 nan 8.290 nan 0.000 0.493 310 I N 1.984 122.577 120.570 0.038 0.000 2.587 310 I HA 0.141 4.428 4.170 0.196 0.000 0.284 310 I C 1.063 177.163 176.117 -0.028 0.000 1.134 310 I CA -0.206 61.078 61.300 -0.027 0.000 1.410 310 I CB 0.476 38.425 38.000 -0.086 0.000 1.392 310 I HN 0.131 nan 8.210 nan 0.000 0.545 311 D N 5.053 125.440 120.400 -0.021 0.000 2.183 311 D HA -0.081 4.677 4.640 0.196 0.000 0.203 311 D C 0.293 176.603 176.300 0.017 0.000 0.969 311 D CA 1.233 55.247 54.000 0.022 0.000 0.842 311 D CB 0.513 41.347 40.800 0.057 0.000 0.957 311 D HN 0.620 nan 8.370 nan 0.000 0.484 312 Q N 0.171 119.923 119.800 -0.079 0.000 2.285 312 Q HA 0.570 5.028 4.340 0.196 0.000 0.269 312 Q C -1.406 174.411 176.000 -0.304 0.000 1.030 312 Q CA -0.556 55.175 55.803 -0.119 0.000 0.788 312 Q CB 3.047 31.711 28.738 -0.124 0.000 1.266 312 Q HN -0.055 nan 8.270 nan 0.000 0.438 313 L N 1.358 122.449 121.223 -0.220 0.000 2.431 313 L HA 0.421 4.878 4.340 0.196 0.000 0.266 313 L C -1.100 175.679 176.870 -0.152 0.000 0.978 313 L CA -0.296 54.408 54.840 -0.227 0.000 0.822 313 L CB 1.760 43.725 42.059 -0.156 0.000 1.310 313 L HN 0.672 nan 8.230 nan 0.000 0.409 314 H N 3.697 122.571 119.070 -0.326 0.000 2.764 314 H HA 0.294 4.969 4.556 0.198 0.000 0.341 314 H C 0.450 175.637 175.328 -0.234 0.000 1.072 314 H CA 0.586 56.482 56.048 -0.254 0.000 1.444 314 H CB 1.667 31.234 29.762 -0.325 0.000 1.458 314 H HN 0.622 nan 8.280 nan 0.000 0.572 315 V N -0.130 119.728 119.914 -0.093 0.000 3.411 315 V HA 0.461 4.698 4.120 0.196 0.000 0.287 315 V C 0.749 176.795 176.094 -0.079 0.000 1.543 315 V CA 0.430 62.668 62.300 -0.103 0.000 1.028 315 V CB 0.478 32.250 31.823 -0.085 0.000 0.840 315 V HN 1.065 nan 8.190 nan 0.000 0.435 316 G N 1.303 110.067 108.800 -0.060 0.000 2.434 316 G HA2 0.124 4.201 3.960 0.196 0.000 0.671 316 G HA3 0.124 4.201 3.960 0.196 0.000 0.671 316 G C 0.087 174.970 174.900 -0.028 0.000 1.280 316 G CA 0.306 45.389 45.100 -0.029 0.000 0.975 316 G HN 1.355 nan 8.290 nan 0.000 0.510 317 T N -2.698 111.846 114.554 -0.017 0.000 3.266 317 T HA 0.663 5.131 4.350 0.196 0.000 0.278 317 T C 1.360 176.047 174.700 -0.021 0.000 1.010 317 T CA 1.489 63.574 62.100 -0.025 0.000 0.909 317 T CB 0.318 69.169 68.868 -0.028 0.000 1.122 317 T HN 2.639 nan 8.240 nan 0.000 0.536 318 A N 0.295 123.107 122.820 -0.013 0.000 2.665 318 A HA 0.111 4.548 4.320 0.196 0.000 0.301 318 A C 1.894 179.474 177.584 -0.006 0.000 1.509 318 A CA 1.091 53.124 52.037 -0.007 0.000 0.789 318 A CB -2.150 16.845 19.000 -0.008 0.000 1.024 318 A HN 2.261 nan 8.150 nan 0.000 0.460 319 G N -3.147 105.651 108.800 -0.004 0.000 2.195 319 G HA2 0.061 4.139 3.960 0.196 0.000 0.246 319 G HA3 0.061 4.139 3.960 0.196 0.000 0.246 319 G C 1.340 176.236 174.900 -0.005 0.000 0.984 319 G CA 1.258 46.358 45.100 -0.001 0.000 0.633 319 G HN 2.262 nan 8.290 nan 0.000 0.525 320 A N 0.157 122.966 122.820 -0.018 0.000 1.975 320 A HA 0.626 5.063 4.320 0.196 0.000 0.215 320 A C 1.879 179.442 177.584 -0.036 0.000 1.170 320 A CA 2.072 54.089 52.037 -0.033 0.000 0.656 320 A CB -0.355 18.609 19.000 -0.061 0.000 0.821 320 A HN 1.722 nan 8.150 nan 0.000 0.449 321 G N -0.636 108.147 108.800 -0.029 0.000 2.583 321 G HA2 0.388 4.466 3.960 0.196 0.000 0.280 321 G HA3 0.388 4.466 3.960 0.196 0.000 0.280 321 G C 0.661 175.560 174.900 -0.002 0.000 1.376 321 G CA 0.166 45.251 45.100 -0.025 0.000 1.043 321 G HN 0.377 nan 8.290 nan 0.000 0.538 322 K N -1.338 119.064 120.400 0.004 0.000 2.400 322 K HA 0.222 4.659 4.320 0.196 0.000 0.194 322 K C 0.251 176.863 176.600 0.019 0.000 1.033 322 K CA 0.248 56.543 56.287 0.015 0.000 1.021 322 K CB -0.128 32.382 32.500 0.016 0.000 0.808 322 K HN 0.218 nan 8.250 nan 0.000 0.505 323 L N 1.994 123.230 121.223 0.022 0.000 2.325 323 L HA 0.292 4.750 4.340 0.196 0.000 0.278 323 L C 0.246 177.131 176.870 0.025 0.000 1.023 323 L CA -1.145 53.712 54.840 0.028 0.000 0.811 323 L CB 1.621 43.708 42.059 0.047 0.000 1.249 323 L HN 0.109 nan 8.230 nan 0.000 0.431 324 E N 1.836 122.048 120.200 0.020 0.000 2.442 324 E HA 0.260 4.727 4.350 0.196 0.000 0.262 324 E C -0.167 176.449 176.600 0.027 0.000 1.004 324 E CA 0.538 56.949 56.400 0.018 0.000 0.928 324 E CB 1.018 30.722 29.700 0.008 0.000 0.937 324 E HN 0.785 nan 8.360 nan 0.000 0.446 325 G N 4.570 113.380 108.800 0.018 0.000 2.046 325 G HA2 -0.024 4.053 3.960 0.196 0.000 0.180 325 G HA3 -0.024 4.053 3.960 0.196 0.000 0.180 325 G C -0.749 174.156 174.900 0.007 0.000 1.990 325 G CA -0.748 44.361 45.100 0.015 0.000 0.997 325 G HN 0.387 nan 8.290 nan 0.000 0.592 326 E N 1.602 121.805 120.200 0.004 0.000 2.392 326 E HA 0.167 4.634 4.350 0.196 0.000 0.259 326 E C 1.525 178.129 176.600 0.007 0.000 1.108 326 E CA -0.567 55.836 56.400 0.005 0.000 0.916 326 E CB 1.530 31.232 29.700 0.003 0.000 0.989 326 E HN 0.624 nan 8.360 nan 0.000 0.432 327 R N 1.668 122.173 120.500 0.008 0.000 2.113 327 R HA -0.207 4.251 4.340 0.196 0.000 0.244 327 R C 1.451 177.763 176.300 0.020 0.000 1.142 327 R CA 2.428 58.534 56.100 0.011 0.000 0.953 327 R CB -0.124 30.182 30.300 0.010 0.000 0.860 327 R HN 0.627 nan 8.270 nan 0.000 0.438 328 D N 0.152 120.566 120.400 0.024 0.000 2.104 328 D HA -0.221 4.537 4.640 0.196 0.000 0.194 328 D C 2.085 178.414 176.300 0.048 0.000 0.994 328 D CA 1.378 55.401 54.000 0.040 0.000 0.830 328 D CB -0.487 40.337 40.800 0.040 0.000 0.959 328 D HN 0.399 nan 8.370 nan 0.000 0.452 329 I N 1.112 121.699 120.570 0.029 0.000 2.252 329 I HA -0.189 4.098 4.170 0.196 0.000 0.245 329 I C 2.368 178.510 176.117 0.041 0.000 1.102 329 I CA 1.213 62.533 61.300 0.032 0.000 1.385 329 I CB -0.437 37.564 38.000 0.001 0.000 1.064 329 I HN 0.019 nan 8.210 nan 0.000 0.414 330 T N 1.316 115.883 114.554 0.022 0.000 2.788 330 T HA -0.107 4.361 4.350 0.196 0.000 0.268 330 T C 1.908 176.619 174.700 0.019 0.000 1.044 330 T CA 1.210 63.315 62.100 0.010 0.000 1.139 330 T CB -0.220 68.647 68.868 -0.002 0.000 0.867 330 T HN 0.240 nan 8.240 nan 0.000 0.454 331 I N 0.902 121.494 120.570 0.035 0.000 2.226 331 I HA -0.179 4.108 4.170 0.196 0.000 0.245 331 I C 2.823 178.987 176.117 0.078 0.000 1.100 331 I CA 1.017 62.346 61.300 0.048 0.000 1.374 331 I CB -0.301 37.731 38.000 0.053 0.000 1.057 331 I HN 0.143 nan 8.210 nan 0.000 0.413 332 Q N 0.529 120.395 119.800 0.110 0.000 2.119 332 Q HA -0.152 4.305 4.340 0.196 0.000 0.201 332 Q C 1.972 178.045 176.000 0.122 0.000 0.972 332 Q CA 1.280 57.190 55.803 0.179 0.000 0.847 332 Q CB -0.614 28.217 28.738 0.154 0.000 0.903 332 Q HN 0.530 nan 8.270 nan 0.000 0.433 333 N N 1.011 119.740 118.700 0.048 0.000 2.069 333 N HA -0.134 4.723 4.740 0.196 0.000 0.191 333 N C 1.692 177.126 175.510 -0.128 0.000 1.031 333 N CA 1.639 54.640 53.050 -0.081 0.000 0.852 333 N CB -0.463 37.989 38.487 -0.058 0.000 1.018 333 N HN 0.268 nan 8.380 nan 0.000 0.423 334 A N 1.490 124.275 122.820 -0.058 0.000 1.902 334 A HA -0.120 4.318 4.320 0.196 0.000 0.217 334 A C 2.263 179.808 177.584 -0.065 0.000 1.181 334 A CA 1.256 53.259 52.037 -0.056 0.000 0.623 334 A CB -0.447 18.543 19.000 -0.016 0.000 0.818 334 A HN 0.238 nan 8.150 nan 0.000 0.443 335 R N -1.283 119.214 120.500 -0.005 0.000 2.083 335 R HA -0.118 4.340 4.340 0.196 0.000 0.237 335 R C 1.948 178.228 176.300 -0.032 0.000 1.137 335 R CA 1.545 57.683 56.100 0.065 0.000 0.951 335 R CB -0.492 29.969 30.300 0.267 0.000 0.851 335 R HN 0.507 nan 8.270 nan 0.000 0.434 336 I N 0.879 121.305 120.570 -0.240 0.000 2.614 336 I HA -0.150 4.137 4.170 0.196 0.000 0.258 336 I C 1.714 177.532 176.117 -0.498 0.000 1.189 336 I CA 1.163 62.169 61.300 -0.489 0.000 1.462 336 I CB 0.032 37.364 38.000 -1.113 0.000 1.092 336 I HN 0.122 nan 8.210 nan 0.000 0.442 337 L N -0.779 120.217 121.223 -0.377 0.000 2.179 337 L HA -0.037 4.420 4.340 0.196 0.000 0.208 337 L C 2.406 179.060 176.870 -0.359 0.000 1.096 337 L CA 0.832 55.464 54.840 -0.347 0.000 0.779 337 L CB -0.320 41.611 42.059 -0.214 0.000 0.922 337 L HN 0.097 nan 8.230 nan 0.000 0.443 338 R N -0.744 119.588 120.500 -0.281 0.000 2.225 338 R HA 0.120 4.577 4.340 0.196 0.000 0.194 338 R C 0.222 176.391 176.300 -0.218 0.000 0.957 338 R CA -0.026 55.939 56.100 -0.225 0.000 1.042 338 R CB 0.429 30.645 30.300 -0.139 0.000 1.004 338 R HN 0.294 nan 8.270 nan 0.000 0.509 339 E N 0.637 120.720 120.200 -0.196 0.000 2.331 339 E HA 0.015 4.482 4.350 0.196 0.000 0.272 339 E C 0.547 177.096 176.600 -0.085 0.000 1.036 339 E CA -0.084 56.275 56.400 -0.068 0.000 0.864 339 E CB 1.477 31.237 29.700 0.101 0.000 1.035 339 E HN 0.102 nan 8.360 nan 0.000 0.408 340 S N 1.799 117.516 115.700 0.029 0.000 2.470 340 S HA -0.106 4.482 4.470 0.196 0.000 0.225 340 S C 0.606 175.343 174.600 0.230 0.000 1.006 340 S CA 0.495 58.753 58.200 0.097 0.000 0.934 340 S CB 0.004 63.236 63.200 0.053 0.000 0.778 340 S HN 0.661 nan 8.310 nan 0.000 0.517 341 H N -0.270 118.879 119.070 0.132 0.000 2.974 341 H HA 0.336 5.009 4.556 0.196 0.000 0.285 341 H C -1.689 173.742 175.328 0.171 0.000 1.227 341 H CA -1.058 55.066 56.048 0.126 0.000 1.569 341 H CB 0.399 30.172 29.762 0.020 0.000 1.648 341 H HN 0.360 nan 8.280 nan 0.000 0.521 342 Y N 4.744 125.276 120.300 0.386 0.000 2.436 342 Y HA 0.237 4.907 4.550 0.200 0.000 0.336 342 Y C -0.793 175.276 175.900 0.281 0.000 1.049 342 Y CA -0.056 58.221 58.100 0.295 0.000 1.294 342 Y CB 0.355 39.015 38.460 0.333 0.000 1.179 342 Y HN 0.431 nan 8.280 nan 0.000 0.520 343 K N 9.036 129.196 120.400 -0.401 0.000 2.450 343 K HA 0.338 4.775 4.320 0.196 0.000 0.257 343 K C -2.705 173.568 176.600 -0.545 0.000 0.953 343 K CA -2.034 54.065 56.287 -0.313 0.000 0.844 343 K CB 1.493 33.876 32.500 -0.194 0.000 1.103 343 K HN 0.479 nan 8.250 nan 0.000 0.429 344 P HA 0.015 nan 4.420 nan 0.000 0.271 344 P C -0.677 176.565 177.300 -0.096 0.000 1.218 344 P CA -0.225 62.782 63.100 -0.155 0.000 0.780 344 P CB 0.599 32.366 31.700 0.112 0.000 0.901 345 D N 1.159 121.530 120.400 -0.048 0.000 2.419 345 D HA -0.072 4.685 4.640 0.196 0.000 0.236 345 D C 1.378 177.659 176.300 -0.030 0.000 1.165 345 D CA 0.116 54.095 54.000 -0.034 0.000 0.882 345 D CB 0.457 41.256 40.800 -0.001 0.000 1.201 345 D HN 0.521 nan 8.370 nan 0.000 0.443 346 E N 0.756 120.935 120.200 -0.035 0.000 2.209 346 E HA -0.222 4.245 4.350 0.196 0.000 0.196 346 E C 0.444 177.015 176.600 -0.048 0.000 0.993 346 E CA 1.074 57.452 56.400 -0.038 0.000 0.819 346 E CB 0.057 29.738 29.700 -0.031 0.000 0.745 346 E HN 0.374 nan 8.360 nan 0.000 0.477 347 N N 0.401 119.076 118.700 -0.042 0.000 2.270 347 N HA -0.024 4.833 4.740 0.196 0.000 0.198 347 N C -0.673 174.783 175.510 -0.091 0.000 1.117 347 N CA -0.193 52.821 53.050 -0.060 0.000 0.845 347 N CB 0.492 38.960 38.487 -0.032 0.000 0.980 347 N HN 0.021 nan 8.380 nan 0.000 0.486 348 D N 1.352 121.710 120.400 -0.070 0.000 2.352 348 D HA -0.002 4.755 4.640 0.196 0.000 0.245 348 D C 1.087 177.244 176.300 -0.239 0.000 1.224 348 D CA -0.179 53.776 54.000 -0.074 0.000 0.879 348 D CB 1.047 41.886 40.800 0.064 0.000 1.057 348 D HN 0.050 nan 8.370 nan 0.000 0.491 349 V N 1.993 121.605 119.914 -0.503 0.000 3.649 349 V HA 0.153 4.391 4.120 0.196 0.000 0.275 349 V C 0.964 176.616 176.094 -0.736 0.000 1.281 349 V CA 0.358 62.236 62.300 -0.703 0.000 1.143 349 V CB -0.957 30.276 31.823 -0.983 0.000 0.892 349 V HN 0.270 nan 8.190 nan 0.000 0.441 350 F N 0.492 120.186 119.950 -0.425 0.000 2.559 350 F HA 0.429 5.074 4.527 0.196 0.000 0.286 350 F C 1.209 176.600 175.800 -0.682 0.000 1.108 350 F CA -0.221 57.397 58.000 -0.637 0.000 1.436 350 F CB -0.112 38.307 39.000 -0.969 0.000 1.130 350 F HN 0.317 nan 8.300 nan 0.000 0.584 351 H N -0.458 118.587 119.070 -0.041 0.000 2.679 351 H HA 0.651 5.323 4.556 0.195 0.000 0.367 351 H C -0.686 174.693 175.328 0.085 0.000 1.162 351 H CA -0.887 55.106 56.048 -0.091 0.000 1.181 351 H CB 1.873 31.483 29.762 -0.253 0.000 1.693 351 H HN -0.190 nan 8.280 nan 0.000 0.538 352 L N 0.820 122.215 121.223 0.287 0.000 2.330 352 L HA 0.304 4.761 4.340 0.196 0.000 0.271 352 L C 0.469 177.569 176.870 0.383 0.000 1.013 352 L CA -0.900 54.087 54.840 0.244 0.000 0.816 352 L CB 1.722 43.874 42.059 0.155 0.000 1.287 352 L HN 0.644 nan 8.230 nan 0.000 0.435 353 E N 1.748 122.108 120.200 0.266 0.000 2.442 353 E HA -0.014 4.453 4.350 0.196 0.000 0.262 353 E C -0.920 175.901 176.600 0.369 0.000 1.004 353 E CA 0.095 56.685 56.400 0.316 0.000 0.928 353 E CB 0.732 30.552 29.700 0.200 0.000 0.937 353 E HN 0.430 nan 8.360 nan 0.000 0.446 354 Q N 3.094 123.124 119.800 0.382 0.000 2.296 354 Q HA 0.239 4.696 4.340 0.196 0.000 0.254 354 Q C -1.864 174.108 176.000 -0.046 0.000 0.936 354 Q CA -0.528 55.380 55.803 0.175 0.000 0.834 354 Q CB 1.156 29.926 28.738 0.053 0.000 1.340 354 Q HN 0.355 nan 8.270 nan 0.000 0.428 355 K N 3.277 123.505 120.400 -0.287 0.000 2.174 355 K HA 0.352 4.790 4.320 0.196 0.000 0.275 355 K C -0.312 176.013 176.600 -0.457 0.000 1.015 355 K CA -0.213 55.759 56.287 -0.525 0.000 0.933 355 K CB 0.757 32.690 32.500 -0.946 0.000 1.025 355 K HN 0.588 nan 8.250 nan 0.000 0.463 356 F N 1.036 120.842 119.950 -0.239 0.000 2.704 356 F HA 0.094 4.736 4.527 0.192 0.000 0.304 356 F C 0.148 175.999 175.800 0.085 0.000 1.094 356 F CA -0.193 57.786 58.000 -0.035 0.000 1.275 356 F CB -0.024 38.951 39.000 -0.041 0.000 1.073 356 F HN 0.645 nan 8.300 nan 0.000 0.586 357 Y N -0.612 119.751 120.300 0.105 0.000 2.851 357 Y HA -0.497 4.170 4.550 0.194 0.000 0.469 357 Y C 2.160 178.105 175.900 0.074 0.000 1.167 357 Y CA 1.258 59.394 58.100 0.059 0.000 2.635 357 Y CB -1.869 36.604 38.460 0.022 0.000 1.196 357 Y HN 0.014 nan 8.280 nan 0.000 0.625 358 S N 0.487 116.343 115.700 0.259 0.000 2.605 358 S HA 0.266 4.853 4.470 0.196 0.000 0.217 358 S C 0.214 174.886 174.600 0.119 0.000 0.958 358 S CA -0.027 58.258 58.200 0.142 0.000 0.919 358 S CB -0.113 63.149 63.200 0.103 0.000 0.780 358 S HN 0.301 nan 8.310 nan 0.000 0.507 359 I N 3.559 124.231 120.570 0.170 0.000 2.581 359 I HA 0.146 4.433 4.170 0.196 0.000 0.285 359 I C 0.768 176.913 176.117 0.047 0.000 1.129 359 I CA 0.071 61.455 61.300 0.140 0.000 1.397 359 I CB -0.276 37.873 38.000 0.248 0.000 1.399 359 I HN 0.253 nan 8.210 nan 0.000 0.537 360 K N 4.231 124.635 120.400 0.007 0.000 2.336 360 K HA 0.293 4.731 4.320 0.196 0.000 0.262 360 K C 0.322 176.855 176.600 -0.112 0.000 0.992 360 K CA -0.380 55.880 56.287 -0.044 0.000 0.927 360 K CB 0.559 33.039 32.500 -0.033 0.000 0.956 360 K HN 0.727 nan 8.250 nan 0.000 0.495 361 A N 1.236 123.969 122.820 -0.145 0.000 2.401 361 A HA 0.433 4.870 4.320 0.196 0.000 0.259 361 A C -0.162 177.316 177.584 -0.178 0.000 1.103 361 A CA -0.298 51.616 52.037 -0.205 0.000 0.789 361 A CB 0.371 19.244 19.000 -0.211 0.000 1.035 361 A HN 0.710 nan 8.150 nan 0.000 0.491 362 A N 1.776 124.491 122.820 -0.175 0.000 2.293 362 A HA 0.650 5.088 4.320 0.196 0.000 0.302 362 A C -0.589 176.955 177.584 -0.066 0.000 1.119 362 A CA -0.407 51.571 52.037 -0.100 0.000 0.823 362 A CB 0.206 19.151 19.000 -0.091 0.000 1.097 362 A HN 0.740 nan 8.150 nan 0.000 0.491 363 F N 2.317 122.217 119.950 -0.085 0.000 2.413 363 F HA 0.390 5.033 4.527 0.193 0.000 0.359 363 F C -2.072 173.669 175.800 -0.099 0.000 1.122 363 F CA -2.464 55.493 58.000 -0.072 0.000 1.160 363 F CB 0.982 39.956 39.000 -0.044 0.000 1.146 363 F HN 0.244 nan 8.300 nan 0.000 0.514 364 P HA 0.123 nan 4.420 nan 0.000 0.271 364 P C -0.780 176.514 177.300 -0.011 0.000 1.216 364 P CA 0.055 63.180 63.100 0.042 0.000 0.771 364 P CB 0.633 32.348 31.700 0.024 0.000 0.864 365 T N 1.800 116.276 114.554 -0.129 0.000 2.792 365 T HA 0.409 4.877 4.350 0.196 0.000 0.280 365 T C -0.331 174.206 174.700 -0.272 0.000 0.990 365 T CA -0.387 61.566 62.100 -0.246 0.000 0.960 365 T CB 0.724 69.336 68.868 -0.426 0.000 0.939 365 T HN 0.152 nan 8.240 nan 0.000 0.439 366 S N 2.457 118.045 115.700 -0.187 0.000 2.498 366 S HA 0.725 5.312 4.470 0.196 0.000 0.317 366 S C -0.734 173.806 174.600 -0.099 0.000 1.090 366 S CA -0.504 57.622 58.200 -0.123 0.000 1.089 366 S CB 0.667 63.826 63.200 -0.069 0.000 0.997 366 S HN 0.712 nan 8.310 nan 0.000 0.470 367 S N 3.204 118.869 115.700 -0.058 0.000 2.535 367 S HA 0.759 5.347 4.470 0.196 0.000 0.272 367 S C -0.627 174.007 174.600 0.056 0.000 1.149 367 S CA 0.285 58.496 58.200 0.018 0.000 0.888 367 S CB 1.101 64.350 63.200 0.080 0.000 1.110 367 S HN 1.953 nan 8.310 nan 0.000 0.463 368 G N 1.622 110.448 108.800 0.044 0.000 2.881 368 G HA2 0.459 4.537 3.960 0.196 0.000 0.597 368 G HA3 0.459 4.537 3.960 0.196 0.000 0.597 368 G C 0.832 175.732 174.900 -0.001 0.000 1.188 368 G CA 0.365 45.490 45.100 0.041 0.000 1.218 368 G HN 2.174 nan 8.290 nan 0.000 0.544 369 G N -0.186 108.603 108.800 -0.018 0.000 2.176 369 G HA2 -0.136 3.941 3.960 0.196 0.000 0.252 369 G HA3 -0.136 3.941 3.960 0.196 0.000 0.252 369 G C 0.481 175.327 174.900 -0.089 0.000 1.024 369 G CA 0.612 45.685 45.100 -0.046 0.000 0.755 369 G HN 1.389 nan 8.290 nan 0.000 0.507 370 L N 0.249 121.401 121.223 -0.119 0.000 2.357 370 L HA 0.797 5.254 4.340 0.196 0.000 0.273 370 L C 0.732 177.456 176.870 -0.242 0.000 1.080 370 L CA -0.952 53.765 54.840 -0.205 0.000 0.803 370 L CB 1.272 43.245 42.059 -0.143 0.000 1.174 370 L HN 0.607 nan 8.230 nan 0.000 0.443 371 H N -0.086 118.819 119.070 -0.275 0.000 2.960 371 H HA 0.384 5.057 4.556 0.196 0.000 0.323 371 H C -2.649 172.579 175.328 -0.166 0.000 1.326 371 H CA -1.909 53.933 56.048 -0.343 0.000 1.124 371 H CB 0.565 29.913 29.762 -0.690 0.000 1.853 371 H HN 0.107 nan 8.280 nan 0.000 0.536 372 P HA -0.107 nan 4.420 nan 0.000 0.217 372 P C 1.462 178.760 177.300 -0.003 0.000 1.148 372 P CA 2.511 65.622 63.100 0.017 0.000 0.828 372 P CB -0.164 31.600 31.700 0.108 0.000 0.783 373 G N -0.485 108.402 108.800 0.145 0.000 2.650 373 G HA2 -0.149 3.928 3.960 0.196 0.000 0.214 373 G HA3 -0.149 3.928 3.960 0.196 0.000 0.214 373 G C 0.904 175.749 174.900 -0.091 0.000 1.136 373 G CA 0.371 45.459 45.100 -0.021 0.000 0.789 373 G HN 0.373 nan 8.290 nan 0.000 0.536 374 N N 0.075 118.519 118.700 -0.427 0.000 2.240 374 N HA 0.064 4.921 4.740 0.196 0.000 0.240 374 N C 1.389 176.767 175.510 -0.220 0.000 1.277 374 N CA -0.167 52.700 53.050 -0.304 0.000 0.873 374 N CB -0.472 37.754 38.487 -0.436 0.000 1.222 374 N HN 0.441 nan 8.380 nan 0.000 0.507 375 I N -3.787 116.672 120.570 -0.184 0.000 3.427 375 I HA 0.130 4.417 4.170 0.196 0.000 0.288 375 I C 2.093 178.161 176.117 -0.081 0.000 1.249 375 I CA 0.117 61.338 61.300 -0.132 0.000 1.421 375 I CB 0.050 37.967 38.000 -0.138 0.000 1.086 375 I HN -0.045 nan 8.210 nan 0.000 0.448 376 Q N 2.564 122.332 119.800 -0.055 0.000 2.050 376 Q HA -0.125 4.333 4.340 0.196 0.000 0.202 376 Q C -0.397 175.584 176.000 -0.031 0.000 0.980 376 Q CA 2.307 58.089 55.803 -0.035 0.000 0.840 376 Q CB -1.249 27.485 28.738 -0.006 0.000 0.898 376 Q HN 0.378 nan 8.270 nan 0.000 0.424 377 P HA -0.072 nan 4.420 nan 0.000 0.222 377 P C 1.531 178.815 177.300 -0.027 0.000 1.147 377 P CA 0.832 63.918 63.100 -0.024 0.000 0.790 377 P CB -0.024 31.663 31.700 -0.022 0.000 0.780 378 V N -0.348 119.542 119.914 -0.039 0.000 2.323 378 V HA -0.183 4.055 4.120 0.196 0.000 0.244 378 V C 2.321 178.399 176.094 -0.026 0.000 1.041 378 V CA 1.506 63.785 62.300 -0.036 0.000 1.025 378 V CB -0.967 30.825 31.823 -0.051 0.000 0.656 378 V HN 0.038 nan 8.190 nan 0.000 0.451 379 I N 0.602 121.154 120.570 -0.030 0.000 2.394 379 I HA -0.182 4.105 4.170 0.196 0.000 0.251 379 I C 2.935 179.043 176.117 -0.015 0.000 1.136 379 I CA 1.574 62.861 61.300 -0.021 0.000 1.425 379 I CB -0.725 37.257 38.000 -0.030 0.000 1.079 379 I HN 0.476 nan 8.210 nan 0.000 0.425 380 E N 1.349 121.539 120.200 -0.018 0.000 2.077 380 E HA -0.175 4.292 4.350 0.196 0.000 0.193 380 E C 2.321 178.917 176.600 -0.007 0.000 0.989 380 E CA 1.559 57.951 56.400 -0.013 0.000 0.800 380 E CB -0.789 28.902 29.700 -0.015 0.000 0.746 380 E HN 0.609 nan 8.360 nan 0.000 0.452 381 A N -0.102 122.715 122.820 -0.006 0.000 1.897 381 A HA 0.199 4.636 4.320 0.196 0.000 0.215 381 A C 2.378 179.965 177.584 0.005 0.000 1.181 381 A CA 1.469 53.507 52.037 0.001 0.000 0.620 381 A CB -0.065 18.935 19.000 -0.000 0.000 0.821 381 A HN 0.433 nan 8.150 nan 0.000 0.443 382 L N -2.019 119.205 121.223 0.003 0.000 2.556 382 L HA 0.362 4.820 4.340 0.196 0.000 0.226 382 L C 1.323 178.202 176.870 0.014 0.000 1.089 382 L CA 0.332 55.177 54.840 0.009 0.000 0.864 382 L CB -0.582 41.481 42.059 0.006 0.000 1.067 382 L HN 0.630 nan 8.230 nan 0.000 0.477 383 G N 0.961 109.767 108.800 0.010 0.000 2.627 383 G HA2 -0.284 3.793 3.960 0.196 0.000 0.214 383 G HA3 -0.284 3.793 3.960 0.196 0.000 0.214 383 G C 0.467 175.383 174.900 0.025 0.000 1.331 383 G CA -0.013 45.095 45.100 0.013 0.000 0.891 383 G HN 0.163 nan 8.290 nan 0.000 0.539 384 T N -3.004 111.571 114.554 0.035 0.000 3.060 384 T HA 0.279 4.746 4.350 0.196 0.000 0.249 384 T C 0.673 175.442 174.700 0.115 0.000 1.079 384 T CA 1.242 63.374 62.100 0.053 0.000 1.013 384 T CB 0.345 69.236 68.868 0.039 0.000 0.975 384 T HN 0.386 nan 8.240 nan 0.000 0.518 385 D N 2.637 123.110 120.400 0.123 0.000 2.713 385 D HA 0.366 5.123 4.640 0.196 0.000 0.229 385 D C 0.090 176.620 176.300 0.383 0.000 1.136 385 D CA -0.213 53.920 54.000 0.223 0.000 1.010 385 D CB -0.291 40.531 40.800 0.037 0.000 1.084 385 D HN 0.716 nan 8.370 nan 0.000 0.495 386 I N -3.233 117.557 120.570 0.368 0.000 3.095 386 I HA 0.555 4.842 4.170 0.196 0.000 0.310 386 I C -0.848 175.190 176.117 -0.131 0.000 1.196 386 I CA -1.205 60.210 61.300 0.192 0.000 0.985 386 I CB 2.014 40.053 38.000 0.066 0.000 1.250 386 I HN -0.378 nan 8.210 nan 0.000 0.446 387 V N 3.920 123.672 119.914 -0.271 0.000 2.427 387 V HA 0.446 4.684 4.120 0.196 0.000 0.286 387 V C 0.016 176.071 176.094 -0.065 0.000 1.034 387 V CA -0.433 61.708 62.300 -0.265 0.000 0.893 387 V CB 1.404 33.040 31.823 -0.313 0.000 0.982 387 V HN 0.461 nan 8.190 nan 0.000 0.452 388 L N 4.614 125.861 121.223 0.040 0.000 2.307 388 L HA 0.569 5.026 4.340 0.196 0.000 0.284 388 L C -0.129 176.837 176.870 0.161 0.000 1.023 388 L CA -0.263 54.619 54.840 0.070 0.000 0.810 388 L CB 1.581 43.677 42.059 0.061 0.000 1.231 388 L HN 0.527 nan 8.230 nan 0.000 0.423 389 Q N 4.058 123.925 119.800 0.112 0.000 2.325 389 Q HA 0.478 4.935 4.340 0.196 0.000 0.270 389 Q C -1.780 174.272 176.000 0.086 0.000 1.020 389 Q CA -0.752 55.128 55.803 0.129 0.000 0.785 389 Q CB 1.974 30.822 28.738 0.184 0.000 1.259 389 Q HN 0.431 nan 8.270 nan 0.000 0.452 390 L N 3.684 124.964 121.223 0.095 0.000 2.377 390 L HA 0.485 4.943 4.340 0.196 0.000 0.270 390 L C 0.844 177.739 176.870 0.041 0.000 0.991 390 L CA -0.103 54.777 54.840 0.066 0.000 0.851 390 L CB 1.867 43.980 42.059 0.091 0.000 1.218 390 L HN 0.795 nan 8.230 nan 0.000 0.420 391 G N 1.609 110.421 108.800 0.020 0.000 2.655 391 G HA2 0.079 4.157 3.960 0.196 0.000 0.217 391 G HA3 0.079 4.157 3.960 0.196 0.000 0.217 391 G C 1.263 176.172 174.900 0.014 0.000 1.279 391 G CA 0.645 45.757 45.100 0.020 0.000 0.870 391 G HN 0.697 nan 8.290 nan 0.000 0.560 392 G N 0.591 109.389 108.800 -0.002 0.000 2.432 392 G HA2 0.108 4.186 3.960 0.196 0.000 0.219 392 G HA3 0.108 4.186 3.960 0.196 0.000 0.219 392 G C 1.632 176.491 174.900 -0.068 0.000 1.135 392 G CA 1.314 46.414 45.100 0.001 0.000 0.767 392 G HN 0.675 nan 8.290 nan 0.000 0.550 393 G N -0.737 107.935 108.800 -0.214 0.000 2.776 393 G HA2 0.155 4.232 3.960 0.196 0.000 0.209 393 G HA3 0.155 4.232 3.960 0.196 0.000 0.209 393 G C 1.422 176.277 174.900 -0.074 0.000 1.145 393 G CA 1.436 46.260 45.100 -0.460 0.000 0.791 393 G HN 0.391 nan 8.290 nan 0.000 0.530 394 T N 0.283 114.886 114.554 0.081 0.000 3.111 394 T HA 0.099 4.566 4.350 0.196 0.000 0.236 394 T C 2.189 177.016 174.700 0.212 0.000 0.984 394 T CA 0.004 62.209 62.100 0.174 0.000 1.195 394 T CB -0.061 68.890 68.868 0.138 0.000 0.929 394 T HN 0.052 nan 8.240 nan 0.000 0.431 395 L N 1.480 122.789 121.223 0.143 0.000 2.141 395 L HA 0.158 4.615 4.340 0.196 0.000 0.209 395 L C 2.545 179.531 176.870 0.195 0.000 1.094 395 L CA 1.332 56.245 54.840 0.121 0.000 0.763 395 L CB -0.645 41.447 42.059 0.055 0.000 0.908 395 L HN 0.380 nan 8.230 nan 0.000 0.437 396 G N -2.593 106.398 108.800 0.318 0.000 2.848 396 G HA2 -0.165 3.912 3.960 0.196 0.000 0.208 396 G HA3 -0.165 3.912 3.960 0.196 0.000 0.208 396 G C 0.671 175.743 174.900 0.288 0.000 1.152 396 G CA -0.221 45.111 45.100 0.388 0.000 0.789 396 G HN 0.322 nan 8.290 nan 0.000 0.531 397 H N 1.833 121.054 119.070 0.251 0.000 3.094 397 H HA 0.011 4.684 4.556 0.195 0.000 0.320 397 H C -1.121 174.139 175.328 -0.114 0.000 1.000 397 H CA -0.928 55.115 56.048 -0.008 0.000 1.413 397 H CB 1.753 31.565 29.762 0.084 0.000 1.405 397 H HN 0.055 nan 8.280 nan 0.000 0.586 398 P HA -0.080 nan 4.420 nan 0.000 0.228 398 P C 0.102 177.414 177.300 0.020 0.000 1.151 398 P CA 0.975 63.968 63.100 -0.177 0.000 0.770 398 P CB 0.480 31.987 31.700 -0.322 0.000 0.786 399 D N -0.582 119.975 120.400 0.261 0.000 2.462 399 D HA 0.312 5.070 4.640 0.196 0.000 0.221 399 D C 1.093 177.437 176.300 0.073 0.000 1.173 399 D CA 0.340 54.427 54.000 0.145 0.000 0.831 399 D CB 0.853 41.734 40.800 0.136 0.000 1.001 399 D HN 0.130 nan 8.370 nan 0.000 0.499 400 G N 1.713 110.570 108.800 0.096 0.000 2.612 400 G HA2 -0.179 3.898 3.960 0.196 0.000 0.686 400 G HA3 -0.179 3.898 3.960 0.196 0.000 0.686 400 G C -2.356 172.551 174.900 0.011 0.000 1.274 400 G CA -0.951 44.169 45.100 0.034 0.000 0.849 400 G HN -0.167 nan 8.290 nan 0.000 0.595 401 P HA -0.014 nan 4.420 nan 0.000 0.215 401 P C 2.277 179.541 177.300 -0.060 0.000 1.153 401 P CA 2.895 65.988 63.100 -0.013 0.000 0.853 401 P CB 0.003 31.679 31.700 -0.040 0.000 0.788 402 A N 0.132 122.902 122.820 -0.083 0.000 1.877 402 A HA -0.137 4.300 4.320 0.196 0.000 0.216 402 A C 2.346 179.845 177.584 -0.142 0.000 1.186 402 A CA 2.256 54.230 52.037 -0.105 0.000 0.620 402 A CB -1.641 17.302 19.000 -0.095 0.000 0.822 402 A HN 0.200 nan 8.150 nan 0.000 0.443 403 A N -0.603 122.092 122.820 -0.208 0.000 1.930 403 A HA 0.164 4.601 4.320 0.196 0.000 0.217 403 A C 2.381 179.613 177.584 -0.586 0.000 1.175 403 A CA 1.798 53.601 52.037 -0.389 0.000 0.627 403 A CB -1.303 17.416 19.000 -0.469 0.000 0.815 403 A HN 0.730 nan 8.150 nan 0.000 0.443 404 G N -0.416 108.128 108.800 -0.427 0.000 2.422 404 G HA2 -0.001 4.077 3.960 0.196 0.000 0.218 404 G HA3 -0.001 4.077 3.960 0.196 0.000 0.218 404 G C 1.710 176.610 174.900 -0.001 0.000 1.146 404 G CA 1.400 46.443 45.100 -0.095 0.000 0.769 404 G HN 0.756 nan 8.290 nan 0.000 0.547 405 A N 0.889 123.705 122.820 -0.006 0.000 1.873 405 A HA 0.030 4.467 4.320 0.196 0.000 0.215 405 A C 2.451 180.037 177.584 0.004 0.000 1.186 405 A CA 1.494 53.582 52.037 0.084 0.000 0.616 405 A CB -0.359 18.680 19.000 0.064 0.000 0.823 405 A HN 0.346 nan 8.150 nan 0.000 0.442 406 R N -0.378 120.093 120.500 -0.048 0.000 2.081 406 R HA -0.099 4.359 4.340 0.196 0.000 0.235 406 R C 2.486 178.764 176.300 -0.036 0.000 1.131 406 R CA 1.201 57.276 56.100 -0.041 0.000 0.960 406 R CB -0.557 29.714 30.300 -0.048 0.000 0.856 406 R HN 0.507 nan 8.270 nan 0.000 0.436 407 A N 0.958 123.754 122.820 -0.040 0.000 1.883 407 A HA -0.148 4.290 4.320 0.196 0.000 0.217 407 A C 2.419 179.983 177.584 -0.033 0.000 1.186 407 A CA 1.674 53.731 52.037 0.034 0.000 0.624 407 A CB -0.663 18.442 19.000 0.176 0.000 0.822 407 A HN 0.124 nan 8.150 nan 0.000 0.444 408 V N 0.116 119.949 119.914 -0.134 0.000 2.343 408 V HA -0.229 4.009 4.120 0.196 0.000 0.247 408 V C 2.706 178.578 176.094 -0.370 0.000 1.051 408 V CA 2.026 64.118 62.300 -0.346 0.000 1.036 408 V CB -0.805 30.542 31.823 -0.793 0.000 0.654 408 V HN 0.449 nan 8.190 nan 0.000 0.451 409 R N -0.107 120.215 120.500 -0.297 0.000 2.120 409 R HA -0.125 4.333 4.340 0.196 0.000 0.234 409 R C 2.251 178.471 176.300 -0.133 0.000 1.123 409 R CA 1.237 57.227 56.100 -0.183 0.000 0.975 409 R CB -0.521 29.737 30.300 -0.070 0.000 0.866 409 R HN 0.641 nan 8.270 nan 0.000 0.446 410 Q N -0.212 119.530 119.800 -0.096 0.000 2.046 410 Q HA -0.029 4.429 4.340 0.196 0.000 0.200 410 Q C 2.173 178.036 176.000 -0.228 0.000 0.975 410 Q CA 1.526 57.279 55.803 -0.083 0.000 0.836 410 Q CB -0.165 28.591 28.738 0.029 0.000 0.896 410 Q HN 0.319 nan 8.270 nan 0.000 0.428 411 A N 1.106 123.822 122.820 -0.173 0.000 1.883 411 A HA -0.216 4.222 4.320 0.196 0.000 0.217 411 A C 2.045 179.481 177.584 -0.246 0.000 1.186 411 A CA 1.377 53.298 52.037 -0.193 0.000 0.624 411 A CB -0.783 18.140 19.000 -0.127 0.000 0.822 411 A HN 0.330 nan 8.150 nan 0.000 0.444 412 I N -0.252 120.185 120.570 -0.221 0.000 2.208 412 I HA -0.259 4.029 4.170 0.196 0.000 0.245 412 I C 1.981 177.974 176.117 -0.207 0.000 1.097 412 I CA 1.481 62.669 61.300 -0.187 0.000 1.363 412 I CB -0.507 37.399 38.000 -0.157 0.000 1.051 412 I HN 0.287 nan 8.210 nan 0.000 0.413 413 D N 1.143 121.393 120.400 -0.250 0.000 2.092 413 D HA -0.193 4.564 4.640 0.196 0.000 0.193 413 D C 2.274 178.298 176.300 -0.461 0.000 0.994 413 D CA 1.768 55.599 54.000 -0.282 0.000 0.828 413 D CB -0.293 40.364 40.800 -0.239 0.000 0.963 413 D HN 0.349 nan 8.370 nan 0.000 0.450 414 A N 0.819 123.145 122.820 -0.824 0.000 1.873 414 A HA -0.204 4.234 4.320 0.196 0.000 0.218 414 A C 2.446 179.810 177.584 -0.366 0.000 1.193 414 A CA 1.457 52.965 52.037 -0.881 0.000 0.629 414 A CB -0.917 17.558 19.000 -0.875 0.000 0.826 414 A HN 0.251 nan 8.150 nan 0.000 0.447 415 I N -0.733 119.680 120.570 -0.263 0.000 2.286 415 I HA -0.256 4.032 4.170 0.196 0.000 0.248 415 I C 2.502 178.551 176.117 -0.113 0.000 1.115 415 I CA 1.019 62.231 61.300 -0.147 0.000 1.392 415 I CB -0.289 37.642 38.000 -0.115 0.000 1.065 415 I HN 0.265 nan 8.210 nan 0.000 0.418 416 M N -0.172 119.353 119.600 -0.124 0.000 2.229 416 M HA -0.180 4.417 4.480 0.196 0.000 0.264 416 M C 2.106 178.368 176.300 -0.063 0.000 1.063 416 M CA 1.708 56.962 55.300 -0.078 0.000 1.114 416 M CB -0.947 31.611 32.600 -0.069 0.000 1.387 416 M HN 0.357 nan 8.290 nan 0.000 0.420 417 Q N -0.930 118.818 119.800 -0.087 0.000 2.398 417 Q HA 0.172 4.629 4.340 0.196 0.000 0.204 417 Q C 1.128 177.110 176.000 -0.030 0.000 0.932 417 Q CA 0.648 56.424 55.803 -0.045 0.000 0.916 417 Q CB 0.376 29.096 28.738 -0.030 0.000 1.024 417 Q HN 0.715 nan 8.270 nan 0.000 0.504 418 G N 1.337 110.107 108.800 -0.049 0.000 2.141 418 G HA2 -0.229 3.848 3.960 0.196 0.000 0.231 418 G HA3 -0.229 3.848 3.960 0.196 0.000 0.231 418 G C 0.015 174.906 174.900 -0.015 0.000 0.984 418 G CA -0.294 44.789 45.100 -0.028 0.000 0.660 418 G HN 0.252 nan 8.290 nan 0.000 0.525 419 I N 1.705 122.260 120.570 -0.025 0.000 2.342 419 I HA 0.321 4.609 4.170 0.196 0.000 0.291 419 I C -1.903 174.220 176.117 0.010 0.000 1.010 419 I CA -2.432 58.883 61.300 0.025 0.000 1.308 419 I CB 1.410 39.479 38.000 0.115 0.000 1.400 419 I HN -0.152 nan 8.210 nan 0.000 0.488 420 P HA 0.043 nan 4.420 nan 0.000 0.268 420 P C 0.511 177.869 177.300 0.098 0.000 1.204 420 P CA -0.325 62.805 63.100 0.048 0.000 0.768 420 P CB 0.624 32.351 31.700 0.045 0.000 0.842 421 L N 2.383 123.671 121.223 0.109 0.000 2.042 421 L HA -0.201 4.257 4.340 0.196 0.000 0.210 421 L C 1.733 178.718 176.870 0.191 0.000 1.076 421 L CA 1.970 56.901 54.840 0.152 0.000 0.749 421 L CB -1.146 41.018 42.059 0.174 0.000 0.893 421 L HN 0.371 nan 8.230 nan 0.000 0.432 422 D N -0.830 119.686 120.400 0.192 0.000 2.149 422 D HA -0.225 4.532 4.640 0.196 0.000 0.198 422 D C 2.162 178.539 176.300 0.128 0.000 0.990 422 D CA 1.194 55.292 54.000 0.162 0.000 0.839 422 D CB 0.058 40.941 40.800 0.139 0.000 0.948 422 D HN 0.502 nan 8.370 nan 0.000 0.460 423 E N -0.935 119.342 120.200 0.130 0.000 2.076 423 E HA -0.165 4.302 4.350 0.196 0.000 0.190 423 E C 1.922 178.615 176.600 0.155 0.000 0.979 423 E CA 0.292 56.763 56.400 0.118 0.000 0.807 423 E CB -0.099 29.665 29.700 0.106 0.000 0.761 423 E HN 0.256 nan 8.360 nan 0.000 0.454 424 Y N 0.546 120.882 120.300 0.061 0.000 2.293 424 Y HA -0.070 4.598 4.550 0.196 0.000 0.291 424 Y C 1.990 177.987 175.900 0.160 0.000 1.137 424 Y CA 1.367 59.513 58.100 0.077 0.000 1.202 424 Y CB -0.133 38.307 38.460 -0.034 0.000 0.990 424 Y HN 0.159 nan 8.280 nan 0.000 0.537 425 A N -0.251 122.699 122.820 0.217 0.000 2.121 425 A HA -0.126 4.311 4.320 0.196 0.000 0.218 425 A C 2.058 179.700 177.584 0.096 0.000 1.154 425 A CA 1.200 53.338 52.037 0.168 0.000 0.679 425 A CB -0.447 18.633 19.000 0.134 0.000 0.795 425 A HN 0.478 nan 8.150 nan 0.000 0.458 426 K N -0.350 120.087 120.400 0.061 0.000 2.283 426 K HA -0.065 4.373 4.320 0.196 0.000 0.202 426 K C 1.083 177.658 176.600 -0.041 0.000 1.048 426 K CA 1.502 57.797 56.287 0.012 0.000 0.948 426 K CB -0.071 32.435 32.500 0.010 0.000 0.742 426 K HN 0.638 nan 8.250 nan 0.000 0.458 427 T N -2.648 111.856 114.554 -0.084 0.000 3.252 427 T HA 0.183 4.650 4.350 0.196 0.000 0.286 427 T C -0.510 173.877 174.700 -0.521 0.000 1.013 427 T CA -0.670 61.275 62.100 -0.258 0.000 0.914 427 T CB -0.097 68.578 68.868 -0.321 0.000 1.131 427 T HN 0.026 nan 8.240 nan 0.000 0.529 428 H N -0.010 118.987 119.070 -0.122 0.000 3.108 428 H HA 0.560 5.233 4.556 0.196 0.000 0.301 428 H C 1.124 176.449 175.328 -0.005 0.000 1.139 428 H CA -0.316 55.691 56.048 -0.067 0.000 1.552 428 H CB 1.380 31.113 29.762 -0.049 0.000 1.663 428 H HN 0.130 nan 8.280 nan 0.000 0.517 429 K N 2.040 122.473 120.400 0.055 0.000 2.057 429 K HA -0.163 4.274 4.320 0.196 0.000 0.207 429 K C 1.696 178.358 176.600 0.103 0.000 1.049 429 K CA 2.017 58.334 56.287 0.051 0.000 0.931 429 K CB -0.288 32.221 32.500 0.014 0.000 0.714 429 K HN 0.574 nan 8.250 nan 0.000 0.440 430 E N 0.207 120.477 120.200 0.118 0.000 2.038 430 E HA -0.133 4.334 4.350 0.196 0.000 0.195 430 E C 2.014 178.778 176.600 0.273 0.000 1.000 430 E CA 1.287 57.785 56.400 0.164 0.000 0.803 430 E CB -0.338 29.385 29.700 0.038 0.000 0.750 430 E HN 0.370 nan 8.360 nan 0.000 0.448 431 L N 0.669 122.010 121.223 0.198 0.000 2.012 431 L HA -0.170 4.287 4.340 0.196 0.000 0.210 431 L C 2.108 179.053 176.870 0.125 0.000 1.073 431 L CA 2.261 57.204 54.840 0.171 0.000 0.748 431 L CB -1.018 41.145 42.059 0.173 0.000 0.891 431 L HN 0.145 nan 8.230 nan 0.000 0.431 432 A N -0.624 122.261 122.820 0.108 0.000 1.908 432 A HA -0.222 4.216 4.320 0.196 0.000 0.218 432 A C 2.339 179.916 177.584 -0.012 0.000 1.181 432 A CA 1.698 53.765 52.037 0.050 0.000 0.627 432 A CB -0.548 18.478 19.000 0.043 0.000 0.818 432 A HN 0.456 nan 8.150 nan 0.000 0.445 433 R N -0.447 120.046 120.500 -0.011 0.000 2.081 433 R HA -0.099 4.358 4.340 0.196 0.000 0.235 433 R C 2.447 178.533 176.300 -0.357 0.000 1.131 433 R CA 1.411 57.421 56.100 -0.149 0.000 0.960 433 R CB -1.119 29.139 30.300 -0.071 0.000 0.856 433 R HN 0.550 nan 8.270 nan 0.000 0.436 434 A N 1.380 124.033 122.820 -0.279 0.000 1.877 434 A HA -0.111 4.326 4.320 0.196 0.000 0.216 434 A C 2.395 179.890 177.584 -0.147 0.000 1.186 434 A CA 1.140 53.020 52.037 -0.262 0.000 0.620 434 A CB -0.608 18.494 19.000 0.171 0.000 0.822 434 A HN 0.192 nan 8.150 nan 0.000 0.443 435 L N -0.713 120.471 121.223 -0.065 0.000 2.131 435 L HA -0.201 4.256 4.340 0.196 0.000 0.210 435 L C 2.642 179.443 176.870 -0.114 0.000 1.092 435 L CA 1.725 56.520 54.840 -0.074 0.000 0.759 435 L CB -0.529 41.498 42.059 -0.053 0.000 0.903 435 L HN 0.636 nan 8.230 nan 0.000 0.435 436 E N 0.879 120.987 120.200 -0.153 0.000 2.110 436 E HA -0.288 4.180 4.350 0.196 0.000 0.193 436 E C 2.212 178.665 176.600 -0.244 0.000 0.988 436 E CA 1.428 57.729 56.400 -0.165 0.000 0.804 436 E CB 0.129 29.731 29.700 -0.163 0.000 0.745 436 E HN 0.368 nan 8.360 nan 0.000 0.458 437 K N -0.734 119.411 120.400 -0.424 0.000 2.044 437 K HA -0.086 4.352 4.320 0.196 0.000 0.204 437 K C 1.482 177.777 176.600 -0.508 0.000 1.049 437 K CA 1.229 57.144 56.287 -0.620 0.000 0.945 437 K CB 0.059 31.870 32.500 -1.150 0.000 0.724 437 K HN 0.239 nan 8.250 nan 0.000 0.440 438 W N 0.659 121.796 121.300 -0.272 0.000 2.975 438 W HA 0.292 5.071 4.660 0.198 0.000 0.316 438 W C 1.084 177.439 176.519 -0.273 0.000 1.131 438 W CA 0.469 57.576 57.345 -0.397 0.000 1.624 438 W CB -0.416 28.512 29.460 -0.886 0.000 1.038 438 W HN 0.432 nan 8.180 nan 0.000 0.571 439 G N 1.753 110.552 108.800 -0.001 0.000 2.614 439 G HA2 -0.359 3.718 3.960 0.196 0.000 0.303 439 G HA3 -0.359 3.718 3.960 0.196 0.000 0.303 439 G C -0.092 174.796 174.900 -0.021 0.000 1.270 439 G CA 1.201 46.306 45.100 0.008 0.000 0.988 439 G HN 0.466 nan 8.290 nan 0.000 0.551 440 H N -1.037 118.152 119.070 0.199 0.000 2.472 440 H HA 0.560 5.233 4.556 0.195 0.000 0.287 440 H C 0.661 176.111 175.328 0.204 0.000 1.112 440 H CA 0.116 56.294 56.048 0.215 0.000 1.021 440 H CB 0.620 30.444 29.762 0.104 0.000 1.635 440 H HN 0.408 nan 8.280 nan 0.000 0.559 441 V N 1.284 121.398 119.914 0.334 0.000 2.686 441 V HA 0.109 4.347 4.120 0.196 0.000 0.295 441 V C 0.284 176.524 176.094 0.244 0.000 1.055 441 V CA 0.066 62.511 62.300 0.241 0.000 1.050 441 V CB 1.241 33.170 31.823 0.177 0.000 0.984 441 V HN 0.367 nan 8.190 nan 0.000 0.482 442 T N 8.855 123.489 114.554 0.132 0.000 2.762 442 T HA 0.399 4.866 4.350 0.196 0.000 0.303 442 T C -2.500 172.244 174.700 0.073 0.000 0.977 442 T CA -0.657 61.492 62.100 0.081 0.000 0.961 442 T CB 0.882 69.778 68.868 0.046 0.000 0.944 442 T HN 0.644 nan 8.240 nan 0.000 0.481 443 P HA 0.414 nan 4.420 nan 0.000 0.271 443 P C -0.670 176.651 177.300 0.036 0.000 1.216 443 P CA -0.323 62.807 63.100 0.050 0.000 0.771 443 P CB 0.758 32.476 31.700 0.031 0.000 0.864 444 V N 0.000 119.936 119.914 0.036 0.000 2.409 444 V HA 0.000 4.237 4.120 0.196 0.000 0.244 444 V CA 0.000 62.318 62.300 0.029 0.000 1.235 444 V CB 0.000 31.840 31.823 0.029 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556