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_A 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 0.000 176.228 176.117 0.185 0.000 1.063 8 I CA 0.000 61.373 61.300 0.123 0.000 1.566 8 I CB 0.000 38.052 38.000 0.087 0.000 1.214 9 Y N -1.722 118.697 120.300 0.198 0.000 2.682 9 Y HA 0.546 5.094 4.550 -0.004 0.000 0.251 9 Y C 1.298 177.373 175.900 0.292 0.000 1.172 9 Y CA 1.473 59.742 58.100 0.281 0.000 1.186 9 Y CB -0.714 37.852 38.460 0.176 0.000 1.216 9 Y HN 0.937 nan 8.280 nan 0.000 0.540 10 D N -1.580 118.936 120.400 0.193 0.000 2.317 10 D HA -0.013 4.624 4.640 -0.004 0.000 0.211 10 D C 1.758 178.118 176.300 0.100 0.000 0.966 10 D CA 1.396 55.477 54.000 0.134 0.000 0.876 10 D CB -0.932 39.919 40.800 0.084 0.000 0.927 10 D HN 1.129 nan 8.370 nan 0.000 0.519 11 Y N -1.021 119.319 120.300 0.067 0.000 2.497 11 Y HA 0.172 4.720 4.550 -0.004 0.000 0.292 11 Y C 1.843 177.594 175.900 -0.248 0.000 1.137 11 Y CA 1.091 59.114 58.100 -0.128 0.000 1.285 11 Y CB -0.982 37.342 38.460 -0.226 0.000 0.991 11 Y HN 0.564 nan 8.280 nan 0.000 0.556 12 Y N -0.820 119.498 120.300 0.029 0.000 2.461 12 Y HA 0.366 4.913 4.550 -0.005 0.000 0.277 12 Y C 0.254 176.166 175.900 0.019 0.000 1.182 12 Y CA -0.384 57.712 58.100 -0.007 0.000 1.276 12 Y CB 0.293 38.742 38.460 -0.017 0.000 1.087 12 Y HN 0.097 nan 8.280 nan 0.000 0.519 13 V N 0.950 120.950 119.914 0.144 0.000 2.435 13 V HA 0.304 4.421 4.120 -0.004 0.000 0.290 13 V C -0.630 175.525 176.094 0.101 0.000 1.030 13 V CA -0.674 61.719 62.300 0.154 0.000 0.881 13 V CB 1.790 33.705 31.823 0.153 0.000 0.983 13 V HN 0.056 nan 8.190 nan 0.000 0.445 14 D N 3.769 124.253 120.400 0.141 0.000 2.527 14 D HA 0.286 4.924 4.640 -0.004 0.000 0.242 14 D C 0.800 177.198 176.300 0.163 0.000 1.285 14 D CA 0.013 54.074 54.000 0.102 0.000 0.886 14 D CB 1.391 42.227 40.800 0.059 0.000 1.402 14 D HN 0.497 nan 8.370 nan 0.000 0.528 15 K N 0.817 121.292 120.400 0.125 0.000 2.360 15 K HA 0.010 4.327 4.320 -0.004 0.000 0.201 15 K C 1.737 178.412 176.600 0.126 0.000 1.046 15 K CA 1.529 57.901 56.287 0.142 0.000 0.945 15 K CB -0.590 31.911 32.500 0.001 0.000 0.750 15 K HN 0.435 nan 8.250 nan 0.000 0.464 16 G N -0.919 107.927 108.800 0.076 0.000 2.426 16 G HA2 0.240 4.197 3.960 -0.004 0.000 0.214 16 G HA3 0.240 4.197 3.960 -0.004 0.000 0.214 16 G C 1.147 176.072 174.900 0.040 0.000 1.156 16 G CA 0.561 45.690 45.100 0.048 0.000 0.802 16 G HN 0.942 nan 8.290 nan 0.000 0.534 17 Y N 0.630 120.954 120.300 0.040 0.000 2.881 17 Y HA 0.403 4.950 4.550 -0.004 0.000 0.335 17 Y C 0.566 176.403 175.900 -0.105 0.000 1.263 17 Y CA -0.108 57.976 58.100 -0.026 0.000 1.572 17 Y CB -1.213 37.234 38.460 -0.022 0.000 1.237 17 Y HN 0.636 nan 8.280 nan 0.000 0.568 18 E N 5.508 125.624 120.200 -0.140 0.000 2.175 18 E HA 0.646 4.993 4.350 -0.004 0.000 0.278 18 E C -2.539 173.895 176.600 -0.276 0.000 0.969 18 E CA -1.796 54.485 56.400 -0.198 0.000 0.796 18 E CB 1.041 30.686 29.700 -0.093 0.000 1.104 18 E HN 0.816 nan 8.360 nan 0.000 0.395 19 P HA 0.355 nan 4.420 nan 0.000 0.285 19 P C -0.381 176.835 177.300 -0.141 0.000 1.259 19 P CA -0.404 62.495 63.100 -0.335 0.000 0.794 19 P CB 1.674 33.076 31.700 -0.497 0.000 0.940 20 S N 1.201 116.872 115.700 -0.048 0.000 2.499 20 S HA 0.364 4.831 4.470 -0.004 0.000 0.275 20 S C 1.461 176.110 174.600 0.082 0.000 1.257 20 S CA -0.113 58.101 58.200 0.023 0.000 1.050 20 S CB 0.088 63.326 63.200 0.062 0.000 0.937 20 S HN 0.537 nan 8.310 nan 0.000 0.490 21 K N 4.000 124.442 120.400 0.070 0.000 2.442 21 K HA 0.057 4.374 4.320 -0.004 0.000 0.198 21 K C 1.426 178.194 176.600 0.280 0.000 1.042 21 K CA 1.133 57.499 56.287 0.132 0.000 0.958 21 K CB -0.345 32.200 32.500 0.075 0.000 0.766 21 K HN 0.614 nan 8.250 nan 0.000 0.474 22 K N -1.064 119.459 120.400 0.205 0.000 2.425 22 K HA 0.214 4.531 4.320 -0.004 0.000 0.201 22 K C 1.619 178.356 176.600 0.229 0.000 1.128 22 K CA 0.287 56.681 56.287 0.179 0.000 1.000 22 K CB 0.953 33.523 32.500 0.118 0.000 0.961 22 K HN 0.394 nan 8.250 nan 0.000 0.555 23 R N 0.057 120.733 120.500 0.294 0.000 2.316 23 R HA 0.156 4.493 4.340 -0.004 0.000 0.201 23 R C -0.336 176.233 176.300 0.448 0.000 0.888 23 R CA 0.023 56.396 56.100 0.455 0.000 1.041 23 R CB 0.755 31.223 30.300 0.280 0.000 1.115 23 R HN -0.053 nan 8.270 nan 0.000 0.559 24 D N 0.586 121.186 120.400 0.334 0.000 2.248 24 D HA 0.349 4.986 4.640 -0.004 0.000 0.246 24 D C -0.444 176.108 176.300 0.420 0.000 1.027 24 D CA -0.428 53.762 54.000 0.316 0.000 0.853 24 D CB 1.957 42.867 40.800 0.183 0.000 1.243 24 D HN -0.087 nan 8.370 nan 0.000 0.462 25 I N 2.247 123.093 120.570 0.460 0.000 2.365 25 I HA 0.230 4.397 4.170 -0.004 0.000 0.291 25 I C -0.124 176.313 176.117 0.533 0.000 1.004 25 I CA -0.594 61.002 61.300 0.493 0.000 1.311 25 I CB 1.101 39.358 38.000 0.428 0.000 1.401 25 I HN 0.063 nan 8.210 nan 0.000 0.491 26 I N 5.750 126.613 120.570 0.488 0.000 2.355 26 I HA 0.380 4.547 4.170 -0.004 0.000 0.288 26 I C 0.311 176.572 176.117 0.241 0.000 0.999 26 I CA -0.525 61.011 61.300 0.392 0.000 1.163 26 I CB 1.340 39.534 38.000 0.323 0.000 1.316 26 I HN 0.544 nan 8.210 nan 0.000 0.454 27 A N 7.291 130.246 122.820 0.225 0.000 2.253 27 A HA 0.576 4.894 4.320 -0.004 0.000 0.316 27 A C -0.222 177.204 177.584 -0.264 0.000 1.327 27 A CA -0.459 51.512 52.037 -0.109 0.000 0.917 27 A CB 0.449 19.360 19.000 -0.149 0.000 1.162 27 A HN 0.441 nan 8.150 nan 0.000 0.535 28 V N 4.270 124.020 119.914 -0.274 0.000 2.353 28 V HA 0.271 4.389 4.120 -0.004 0.000 0.264 28 V C -0.496 175.440 176.094 -0.263 0.000 1.049 28 V CA 0.118 62.305 62.300 -0.189 0.000 0.896 28 V CB -0.627 31.157 31.823 -0.065 0.000 1.025 28 V HN 0.669 nan 8.190 nan 0.000 0.475 29 F N 3.486 123.446 119.950 0.017 0.000 2.403 29 F HA 0.601 5.126 4.527 -0.004 0.000 0.326 29 F C 0.659 176.506 175.800 0.078 0.000 1.081 29 F CA -0.884 57.139 58.000 0.038 0.000 1.041 29 F CB 1.277 40.274 39.000 -0.005 0.000 1.234 29 F HN 0.287 nan 8.300 nan 0.000 0.503 30 R N 1.933 122.645 120.500 0.353 0.000 2.239 30 R HA 0.613 4.951 4.340 -0.004 0.000 0.332 30 R C -1.943 174.538 176.300 0.301 0.000 0.988 30 R CA -0.317 55.970 56.100 0.312 0.000 0.859 30 R CB 0.563 31.045 30.300 0.303 0.000 1.148 30 R HN 0.533 nan 8.270 nan 0.000 0.482 31 V N 3.471 123.550 119.914 0.275 0.000 2.472 31 V HA 0.367 4.484 4.120 -0.004 0.000 0.290 31 V C 0.034 176.287 176.094 0.264 0.000 1.037 31 V CA -0.565 61.863 62.300 0.213 0.000 0.908 31 V CB 1.874 33.776 31.823 0.132 0.000 0.985 31 V HN 0.721 nan 8.190 nan 0.000 0.454 32 T N 6.564 121.248 114.554 0.216 0.000 2.977 32 T HA 0.360 4.708 4.350 -0.004 0.000 0.346 32 T C -2.606 172.191 174.700 0.162 0.000 1.140 32 T CA -1.114 61.104 62.100 0.196 0.000 1.040 32 T CB 1.308 70.265 68.868 0.148 0.000 1.046 32 T HN 0.431 nan 8.240 nan 0.000 0.494 33 P HA 0.185 nan 4.420 nan 0.000 0.267 33 P C 0.068 177.460 177.300 0.153 0.000 1.201 33 P CA -0.139 63.058 63.100 0.161 0.000 0.775 33 P CB 0.459 32.295 31.700 0.227 0.000 0.854 34 A N 1.771 124.671 122.820 0.133 0.000 2.275 34 A HA 0.416 4.734 4.320 -0.004 0.000 0.276 34 A C 0.656 178.396 177.584 0.261 0.000 1.232 34 A CA 0.269 52.410 52.037 0.173 0.000 0.814 34 A CB -0.984 18.099 19.000 0.138 0.000 1.145 34 A HN 0.560 nan 8.150 nan 0.000 0.508 35 E N -0.929 119.405 120.200 0.223 0.000 2.180 35 E HA 0.456 4.803 4.350 -0.004 0.000 0.283 35 E C 0.716 177.382 176.600 0.111 0.000 1.061 35 E CA -0.038 56.450 56.400 0.148 0.000 0.861 35 E CB -0.265 29.486 29.700 0.085 0.000 1.056 35 E HN 2.551 nan 8.360 nan 0.000 0.407 36 G N 1.482 110.284 108.800 0.004 0.000 2.288 36 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.205 36 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.205 36 G C -0.476 174.056 174.900 -0.614 0.000 1.071 36 G CA 0.017 44.958 45.100 -0.266 0.000 0.788 36 G HN 0.838 nan 8.290 nan 0.000 0.491 37 Y N -0.792 119.537 120.300 0.049 0.000 2.521 37 Y HA 0.584 5.132 4.550 -0.004 0.000 0.332 37 Y C 0.570 176.505 175.900 0.059 0.000 1.121 37 Y CA -0.380 57.749 58.100 0.048 0.000 1.037 37 Y CB 1.414 39.904 38.460 0.049 0.000 1.330 37 Y HN 0.475 nan 8.280 nan 0.000 0.452 38 T N -1.332 113.332 114.554 0.183 0.000 2.874 38 T HA 0.280 4.628 4.350 -0.004 0.000 0.281 38 T C 0.973 175.716 174.700 0.071 0.000 0.994 38 T CA -0.511 61.646 62.100 0.096 0.000 1.015 38 T CB 1.092 69.968 68.868 0.013 0.000 1.028 38 T HN 0.647 nan 8.240 nan 0.000 0.523 39 I N 0.831 121.360 120.570 -0.068 0.000 2.315 39 I HA -0.116 4.051 4.170 -0.004 0.000 0.251 39 I C 2.089 178.231 176.117 0.041 0.000 1.125 39 I CA 1.699 62.933 61.300 -0.109 0.000 1.392 39 I CB -0.448 37.125 38.000 -0.712 0.000 1.065 39 I HN 0.777 nan 8.210 nan 0.000 0.424 40 E N 0.165 120.357 120.200 -0.013 0.000 2.046 40 E HA -0.209 4.139 4.350 -0.004 0.000 0.190 40 E C 2.106 178.758 176.600 0.088 0.000 0.982 40 E CA 1.304 57.737 56.400 0.055 0.000 0.800 40 E CB -0.329 29.318 29.700 -0.087 0.000 0.756 40 E HN 0.617 nan 8.360 nan 0.000 0.449 41 Q N -0.335 119.516 119.800 0.085 0.000 2.488 41 Q HA 0.104 4.442 4.340 -0.004 0.000 0.211 41 Q C 1.505 177.552 176.000 0.079 0.000 0.967 41 Q CA 1.055 56.931 55.803 0.121 0.000 0.926 41 Q CB 0.240 29.106 28.738 0.213 0.000 0.992 41 Q HN 0.255 nan 8.270 nan 0.000 0.506 42 A N 0.326 123.180 122.820 0.057 0.000 2.026 42 A HA 0.387 4.704 4.320 -0.004 0.000 0.201 42 A C 2.127 179.693 177.584 -0.030 0.000 1.318 42 A CA 0.529 52.560 52.037 -0.011 0.000 0.857 42 A CB -0.330 18.678 19.000 0.013 0.000 0.939 42 A HN 0.279 nan 8.150 nan 0.000 0.476 43 A N 0.078 122.906 122.820 0.013 0.000 2.070 43 A HA 0.157 4.474 4.320 -0.004 0.000 0.220 43 A C 2.182 179.761 177.584 -0.008 0.000 1.159 43 A CA 1.884 53.902 52.037 -0.031 0.000 0.656 43 A CB -1.056 17.925 19.000 -0.031 0.000 0.800 43 A HN 0.660 nan 8.150 nan 0.000 0.453 44 G N -0.422 108.405 108.800 0.045 0.000 2.414 44 G HA2 0.046 4.003 3.960 -0.004 0.000 0.215 44 G HA3 0.046 4.003 3.960 -0.004 0.000 0.215 44 G C 1.793 176.682 174.900 -0.019 0.000 1.188 44 G CA 1.286 46.429 45.100 0.072 0.000 0.783 44 G HN 0.743 nan 8.290 nan 0.000 0.537 45 A N 0.235 123.026 122.820 -0.049 0.000 1.883 45 A HA 0.007 4.324 4.320 -0.004 0.000 0.217 45 A C 2.627 180.113 177.584 -0.163 0.000 1.186 45 A CA 2.103 54.079 52.037 -0.101 0.000 0.624 45 A CB -0.831 18.112 19.000 -0.095 0.000 0.822 45 A HN 0.301 nan 8.150 nan 0.000 0.444 46 V N 0.045 119.846 119.914 -0.188 0.000 2.231 46 V HA -0.349 3.769 4.120 -0.004 0.000 0.250 46 V C 3.062 179.056 176.094 -0.167 0.000 1.058 46 V CA 2.353 64.495 62.300 -0.264 0.000 1.022 46 V CB -1.609 29.962 31.823 -0.419 0.000 0.640 46 V HN 0.665 nan 8.190 nan 0.000 0.445 47 A N 0.078 122.826 122.820 -0.120 0.000 1.869 47 A HA -0.258 4.060 4.320 -0.004 0.000 0.218 47 A C 2.452 179.859 177.584 -0.295 0.000 1.203 47 A CA 3.084 55.062 52.037 -0.100 0.000 0.638 47 A CB -1.166 17.817 19.000 -0.029 0.000 0.831 47 A HN 0.685 nan 8.150 nan 0.000 0.450 48 A N -0.751 121.699 122.820 -0.616 0.000 1.851 48 A HA -0.186 4.131 4.320 -0.004 0.000 0.216 48 A C 1.898 179.242 177.584 -0.401 0.000 1.195 48 A CA 1.813 53.237 52.037 -1.021 0.000 0.622 48 A CB -0.578 17.894 19.000 -0.880 0.000 0.831 48 A HN 0.494 nan 8.150 nan 0.000 0.444 49 E N 0.521 120.588 120.200 -0.222 0.000 2.268 49 E HA -0.096 4.251 4.350 -0.004 0.000 0.195 49 E C 1.892 178.463 176.600 -0.049 0.000 0.995 49 E CA 1.217 57.558 56.400 -0.099 0.000 0.836 49 E CB -0.365 29.285 29.700 -0.083 0.000 0.763 49 E HN 0.737 nan 8.360 nan 0.000 0.491 50 S N -1.055 114.632 115.700 -0.022 0.000 2.634 50 S HA 0.215 4.682 4.470 -0.004 0.000 0.221 50 S C 1.136 175.844 174.600 0.179 0.000 0.952 50 S CA 0.245 58.499 58.200 0.092 0.000 0.930 50 S CB 0.464 63.780 63.200 0.194 0.000 0.780 50 S HN 0.091 nan 8.310 nan 0.000 0.498 51 S N 1.446 117.188 115.700 0.070 0.000 4.659 51 S HA 0.225 4.692 4.470 -0.004 0.000 0.164 51 S C 0.942 175.538 174.600 -0.007 0.000 1.222 51 S CA 0.553 58.789 58.200 0.059 0.000 1.108 51 S CB 0.092 63.333 63.200 0.068 0.000 2.063 51 S HN 0.550 nan 8.310 nan 0.000 0.747 52 T N -0.043 114.506 114.554 -0.010 0.000 3.043 52 T HA 0.478 4.825 4.350 -0.004 0.000 0.272 52 T C 0.822 175.657 174.700 0.225 0.000 0.990 52 T CA 0.467 62.611 62.100 0.075 0.000 0.897 52 T CB 0.120 68.956 68.868 -0.054 0.000 1.111 52 T HN 0.688 nan 8.240 nan 0.000 0.529 53 G N 0.549 109.381 108.800 0.052 0.000 2.507 53 G HA2 0.496 4.453 3.960 -0.004 0.000 0.271 53 G HA3 0.496 4.453 3.960 -0.004 0.000 0.271 53 G C -0.550 174.405 174.900 0.092 0.000 1.189 53 G CA -0.167 44.983 45.100 0.082 0.000 0.859 53 G HN 0.291 nan 8.290 nan 0.000 0.542 54 T N -0.500 114.131 114.554 0.129 0.000 2.807 54 T HA 0.503 4.850 4.350 -0.004 0.000 0.277 54 T C 0.652 175.426 174.700 0.125 0.000 1.006 54 T CA -0.587 61.567 62.100 0.089 0.000 1.006 54 T CB 0.967 69.830 68.868 -0.008 0.000 1.274 54 T HN 0.700 nan 8.240 nan 0.000 0.569 55 W N 0.359 121.695 121.300 0.060 0.000 3.013 55 W HA 0.323 4.980 4.660 -0.004 0.000 0.280 55 W C 0.385 176.942 176.519 0.063 0.000 1.249 55 W CA 0.034 57.409 57.345 0.050 0.000 1.577 55 W CB -0.687 28.793 29.460 0.033 0.000 1.057 55 W HN 0.562 nan 8.180 nan 0.000 0.613 56 T N 2.008 116.071 114.554 -0.817 0.000 2.841 56 T HA 0.378 4.726 4.350 -0.004 0.000 0.276 56 T C -0.058 174.438 174.700 -0.339 0.000 1.003 56 T CA 0.041 61.678 62.100 -0.771 0.000 0.995 56 T CB 1.427 69.465 68.868 -1.382 0.000 1.260 56 T HN -0.022 nan 8.240 nan 0.000 0.581 57 T N 0.888 115.303 114.554 -0.231 0.000 2.729 57 T HA 0.633 4.980 4.350 -0.004 0.000 0.296 57 T C 0.599 175.249 174.700 -0.083 0.000 0.928 57 T CA -0.614 61.417 62.100 -0.113 0.000 1.045 57 T CB -0.376 68.448 68.868 -0.073 0.000 0.902 57 T HN 0.792 nan 8.240 nan 0.000 0.500 58 L N 3.469 124.669 121.223 -0.039 0.000 2.472 58 L HA 0.668 5.005 4.340 -0.004 0.000 0.260 58 L C 0.242 177.201 176.870 0.149 0.000 1.209 58 L CA -1.239 53.644 54.840 0.072 0.000 0.817 58 L CB -0.617 41.496 42.059 0.091 0.000 1.106 58 L HN 0.958 nan 8.230 nan 0.000 0.479 59 Y N 2.337 122.753 120.300 0.194 0.000 2.310 59 Y HA 0.594 5.141 4.550 -0.005 0.000 0.326 59 Y C -1.804 174.248 175.900 0.254 0.000 1.151 59 Y CA -2.449 55.775 58.100 0.205 0.000 1.195 59 Y CB 1.611 40.205 38.460 0.223 0.000 1.210 59 Y HN 0.556 nan 8.280 nan 0.000 0.483 60 P HA 0.029 nan 4.420 nan 0.000 0.252 60 P C -0.364 176.863 177.300 -0.122 0.000 1.727 60 P CA 0.261 63.066 63.100 -0.492 0.000 1.134 60 P CB -0.556 30.804 31.700 -0.567 0.000 1.876 61 W N 3.556 124.891 121.300 0.058 0.000 2.702 61 W HA 0.211 4.868 4.660 -0.004 0.000 0.369 61 W C -1.053 175.563 176.519 0.161 0.000 0.987 61 W CA -0.701 56.777 57.345 0.222 0.000 1.702 61 W CB -0.836 28.827 29.460 0.338 0.000 1.138 61 W HN 0.104 nan 8.180 nan 0.000 0.552 62 Y N -0.639 119.374 120.300 -0.478 0.000 2.634 62 Y HA 0.626 5.173 4.550 -0.005 0.000 0.340 62 Y C -0.172 175.569 175.900 -0.265 0.000 1.058 62 Y CA -2.098 55.700 58.100 -0.504 0.000 1.081 62 Y CB 0.424 38.361 38.460 -0.871 0.000 1.295 62 Y HN -0.072 nan 8.280 nan 0.000 0.487 63 E N 1.788 121.958 120.200 -0.050 0.000 2.220 63 E HA 0.004 4.351 4.350 -0.004 0.000 0.272 63 E C 0.306 176.920 176.600 0.023 0.000 1.099 63 E CA -0.275 56.094 56.400 -0.053 0.000 0.907 63 E CB 0.746 30.451 29.700 0.009 0.000 1.022 63 E HN 0.704 nan 8.360 nan 0.000 0.428 64 Q N 2.913 122.631 119.800 -0.137 0.000 2.096 64 Q HA -0.251 4.086 4.340 -0.004 0.000 0.204 64 Q C 2.133 178.244 176.000 0.184 0.000 0.982 64 Q CA 2.168 57.954 55.803 -0.028 0.000 0.850 64 Q CB -0.777 27.869 28.738 -0.153 0.000 0.901 64 Q HN 0.818 nan 8.270 nan 0.000 0.422 65 E N 1.838 122.089 120.200 0.086 0.000 2.085 65 E HA -0.226 4.121 4.350 -0.004 0.000 0.194 65 E C 1.904 178.567 176.600 0.104 0.000 0.994 65 E CA 1.584 58.034 56.400 0.083 0.000 0.801 65 E CB -0.587 29.131 29.700 0.030 0.000 0.743 65 E HN 0.376 nan 8.360 nan 0.000 0.453 66 R N -1.659 118.910 120.500 0.116 0.000 2.062 66 R HA -0.082 4.256 4.340 -0.004 0.000 0.229 66 R C 2.335 178.697 176.300 0.104 0.000 1.128 66 R CA 1.529 57.682 56.100 0.089 0.000 0.960 66 R CB -0.487 29.857 30.300 0.073 0.000 0.855 66 R HN 0.672 nan 8.270 nan 0.000 0.432 67 W N 1.199 122.502 121.300 0.006 0.000 2.317 67 W HA -0.259 4.398 4.660 -0.005 0.000 0.318 67 W C 1.980 178.479 176.519 -0.034 0.000 1.227 67 W CA 2.464 59.795 57.345 -0.024 0.000 1.269 67 W CB -0.476 29.032 29.460 0.078 0.000 1.155 67 W HN 0.180 nan 8.180 nan 0.000 0.484 68 A N -0.076 122.808 122.820 0.108 0.000 1.933 68 A HA -0.268 4.049 4.320 -0.004 0.000 0.218 68 A C 1.676 179.089 177.584 -0.286 0.000 1.175 68 A CA 2.281 54.166 52.037 -0.254 0.000 0.628 68 A CB -1.308 17.759 19.000 0.113 0.000 0.814 68 A HN 0.485 nan 8.150 nan 0.000 0.444 69 D N -0.549 119.769 120.400 -0.138 0.000 2.219 69 D HA -0.063 4.575 4.640 -0.004 0.000 0.205 69 D C 1.540 177.716 176.300 -0.206 0.000 0.970 69 D CA 0.978 54.913 54.000 -0.110 0.000 0.851 69 D CB -0.117 40.680 40.800 -0.005 0.000 0.943 69 D HN 0.446 nan 8.370 nan 0.000 0.488 70 L N -0.375 120.667 121.223 -0.302 0.000 2.590 70 L HA 0.230 4.568 4.340 -0.004 0.000 0.227 70 L C 0.656 177.298 176.870 -0.379 0.000 1.099 70 L CA -0.198 54.406 54.840 -0.392 0.000 0.872 70 L CB 0.178 42.019 42.059 -0.363 0.000 1.088 70 L HN -0.150 nan 8.230 nan 0.000 0.479 71 S N 0.995 116.428 115.700 -0.445 0.000 2.562 71 S HA 0.426 4.894 4.470 -0.004 0.000 0.281 71 S C 0.474 174.949 174.600 -0.209 0.000 1.333 71 S CA -0.509 57.476 58.200 -0.358 0.000 1.052 71 S CB 1.341 64.150 63.200 -0.650 0.000 0.884 71 S HN 0.272 nan 8.310 nan 0.000 0.506 72 A N 2.991 125.759 122.820 -0.087 0.000 2.272 72 A HA 0.666 4.984 4.320 -0.004 0.000 0.275 72 A C -0.141 177.389 177.584 -0.090 0.000 1.096 72 A CA -0.455 51.441 52.037 -0.234 0.000 0.822 72 A CB 0.380 19.002 19.000 -0.631 0.000 1.088 72 A HN 0.571 nan 8.150 nan 0.000 0.495 73 K N 0.230 120.551 120.400 -0.132 0.000 2.541 73 K HA 0.550 4.867 4.320 -0.004 0.000 0.250 73 K C -0.864 175.790 176.600 0.089 0.000 0.950 73 K CA -0.279 56.015 56.287 0.012 0.000 0.805 73 K CB 1.729 34.236 32.500 0.011 0.000 1.166 73 K HN 0.818 nan 8.250 nan 0.000 0.430 74 A N 3.186 126.065 122.820 0.099 0.000 2.354 74 A HA 0.363 4.680 4.320 -0.004 0.000 0.281 74 A C 0.000 177.698 177.584 0.191 0.000 1.174 74 A CA -0.002 52.064 52.037 0.049 0.000 0.828 74 A CB -0.388 18.620 19.000 0.013 0.000 1.099 74 A HN 0.804 nan 8.150 nan 0.000 0.516 75 Y N 0.143 120.483 120.300 0.066 0.000 2.666 75 Y HA 0.497 5.044 4.550 -0.004 0.000 0.260 75 Y C -0.390 175.635 175.900 0.209 0.000 1.089 75 Y CA -0.485 57.704 58.100 0.149 0.000 1.246 75 Y CB 0.524 39.017 38.460 0.055 0.000 1.353 75 Y HN 0.465 nan 8.280 nan 0.000 0.558 76 D N 0.904 121.082 120.400 -0.370 0.000 2.977 76 D HA 0.377 5.015 4.640 -0.004 0.000 0.220 76 D C -1.805 174.363 176.300 -0.220 0.000 1.267 76 D CA -0.485 53.410 54.000 -0.175 0.000 0.884 76 D CB 1.342 41.856 40.800 -0.476 0.000 1.667 76 D HN 0.083 nan 8.370 nan 0.000 0.536 77 F N 2.373 122.275 119.950 -0.080 0.000 2.556 77 F HA 0.386 4.911 4.527 -0.004 0.000 0.314 77 F C -0.044 175.863 175.800 0.178 0.000 1.106 77 F CA -0.960 57.023 58.000 -0.029 0.000 0.911 77 F CB 2.384 41.241 39.000 -0.239 0.000 1.190 77 F HN 0.277 nan 8.300 nan 0.000 0.448 78 H N 1.965 121.284 119.070 0.415 0.000 2.759 78 H HA 0.193 4.746 4.556 -0.004 0.000 0.354 78 H C -1.727 173.887 175.328 0.476 0.000 1.074 78 H CA -0.671 55.588 56.048 0.351 0.000 1.226 78 H CB 2.141 31.965 29.762 0.103 0.000 1.648 78 H HN 0.627 nan 8.280 nan 0.000 0.529 79 D N 4.480 124.756 120.400 -0.205 0.000 2.317 79 D HA 0.047 4.685 4.640 -0.004 0.000 0.252 79 D C 1.063 177.073 176.300 -0.483 0.000 1.174 79 D CA -0.279 53.408 54.000 -0.521 0.000 0.866 79 D CB 0.942 41.559 40.800 -0.304 0.000 1.127 79 D HN 0.454 nan 8.370 nan 0.000 0.467 80 M N 2.078 121.421 119.600 -0.427 0.000 2.514 80 M HA 0.174 4.652 4.480 -0.004 0.000 0.258 80 M C 1.386 177.572 176.300 -0.190 0.000 1.119 80 M CA 0.456 55.649 55.300 -0.178 0.000 1.111 80 M CB -0.766 31.812 32.600 -0.037 0.000 1.390 80 M HN 0.683 nan 8.290 nan 0.000 0.475 81 G N 2.698 111.298 108.800 -0.333 0.000 2.198 81 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.257 81 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.257 81 G C -0.120 174.684 174.900 -0.159 0.000 1.042 81 G CA 0.702 45.658 45.100 -0.240 0.000 0.791 81 G HN 0.615 nan 8.290 nan 0.000 0.502 82 D N -2.750 117.548 120.400 -0.171 0.000 2.602 82 D HA 0.432 5.069 4.640 -0.004 0.000 0.265 82 D C 1.465 177.685 176.300 -0.132 0.000 1.454 82 D CA 0.783 54.723 54.000 -0.099 0.000 0.795 82 D CB -0.316 40.480 40.800 -0.006 0.000 1.140 82 D HN 1.453 nan 8.370 nan 0.000 0.486 83 G N 0.034 108.714 108.800 -0.200 0.000 2.176 83 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.232 83 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.232 83 G C 0.252 175.096 174.900 -0.095 0.000 0.986 83 G CA 0.213 45.227 45.100 -0.143 0.000 0.643 83 G HN 1.120 nan 8.290 nan 0.000 0.522 84 S N -0.863 114.757 115.700 -0.133 0.000 2.600 84 S HA 0.847 5.315 4.470 -0.004 0.000 0.300 84 S C -0.737 173.829 174.600 -0.057 0.000 1.087 84 S CA -0.785 57.448 58.200 0.056 0.000 0.965 84 S CB 2.465 65.807 63.200 0.236 0.000 1.089 84 S HN 0.553 nan 8.310 nan 0.000 0.496 85 W N 1.003 122.389 121.300 0.143 0.000 2.864 85 W HA 0.480 5.138 4.660 -0.004 0.000 0.343 85 W C -1.116 175.467 176.519 0.107 0.000 1.109 85 W CA -1.053 56.363 57.345 0.118 0.000 1.192 85 W CB 1.978 31.509 29.460 0.120 0.000 1.426 85 W HN 0.534 nan 8.180 nan 0.000 0.529 86 I N 3.520 124.287 120.570 0.329 0.000 2.312 86 I HA 0.235 4.402 4.170 -0.004 0.000 0.291 86 I C -0.023 176.141 176.117 0.078 0.000 1.031 86 I CA -0.665 60.733 61.300 0.163 0.000 1.293 86 I CB 0.280 38.282 38.000 0.003 0.000 1.403 86 I HN -0.129 nan 8.210 nan 0.000 0.484 87 V N 7.921 127.835 119.914 0.001 0.000 2.604 87 V HA 0.489 4.606 4.120 -0.004 0.000 0.305 87 V C 0.090 176.064 176.094 -0.200 0.000 1.043 87 V CA -0.882 61.276 62.300 -0.237 0.000 0.888 87 V CB 2.578 34.200 31.823 -0.334 0.000 0.995 87 V HN 0.637 nan 8.190 nan 0.000 0.429 88 R N 4.692 124.947 120.500 -0.409 0.000 2.393 88 R HA 0.746 5.083 4.340 -0.004 0.000 0.310 88 R C -1.142 174.967 176.300 -0.318 0.000 0.968 88 R CA -0.511 55.372 56.100 -0.362 0.000 0.867 88 R CB 1.903 31.865 30.300 -0.564 0.000 1.124 88 R HN 0.570 nan 8.270 nan 0.000 0.450 89 I N 1.507 122.086 120.570 0.015 0.000 2.569 89 I HA 0.475 4.642 4.170 -0.004 0.000 0.296 89 I C -0.225 175.916 176.117 0.040 0.000 1.028 89 I CA -1.118 60.209 61.300 0.045 0.000 1.082 89 I CB 2.185 40.230 38.000 0.075 0.000 1.264 89 I HN 0.617 nan 8.210 nan 0.000 0.429 90 A N 6.074 128.841 122.820 -0.087 0.000 2.276 90 A HA 0.736 5.054 4.320 -0.004 0.000 0.316 90 A C -1.499 175.883 177.584 -0.337 0.000 1.229 90 A CA -0.231 51.769 52.037 -0.061 0.000 0.851 90 A CB 0.267 19.259 19.000 -0.014 0.000 1.165 90 A HN 0.605 nan 8.150 nan 0.000 0.513 91 Y N 3.209 123.618 120.300 0.181 0.000 2.338 91 Y HA 0.433 4.980 4.550 -0.005 0.000 0.333 91 Y C -2.285 173.699 175.900 0.140 0.000 0.968 91 Y CA -2.643 55.558 58.100 0.168 0.000 1.123 91 Y CB 2.102 40.799 38.460 0.394 0.000 1.165 91 Y HN 0.511 nan 8.280 nan 0.000 0.452 92 P HA -0.011 nan 4.420 nan 0.000 0.271 92 P C 0.584 177.859 177.300 -0.042 0.000 1.220 92 P CA -0.211 62.857 63.100 -0.053 0.000 0.768 92 P CB 0.548 32.054 31.700 -0.323 0.000 0.848 93 F N 3.425 123.476 119.950 0.168 0.000 2.250 93 F HA -0.192 4.331 4.527 -0.006 0.000 0.301 93 F C 1.764 177.656 175.800 0.153 0.000 1.077 93 F CA 1.226 59.355 58.000 0.214 0.000 1.348 93 F CB -1.645 37.440 39.000 0.142 0.000 1.040 93 F HN 0.442 nan 8.300 nan 0.000 0.509 94 H N -0.473 118.289 119.070 -0.513 0.000 2.536 94 H HA 0.515 5.069 4.556 -0.003 0.000 0.276 94 H C 1.574 176.757 175.328 -0.241 0.000 1.019 94 H CA 0.518 56.372 56.048 -0.324 0.000 1.159 94 H CB -0.516 28.949 29.762 -0.495 0.000 1.373 94 H HN 0.420 nan 8.280 nan 0.000 0.584 95 A N 0.673 123.130 122.820 -0.605 0.000 2.072 95 A HA 0.183 4.500 4.320 -0.004 0.000 0.216 95 A C 0.159 177.349 177.584 -0.657 0.000 1.156 95 A CA 0.006 51.607 52.037 -0.727 0.000 0.701 95 A CB -0.161 18.259 19.000 -0.967 0.000 0.816 95 A HN 0.194 nan 8.150 nan 0.000 0.458 96 F N -0.129 119.792 119.950 -0.049 0.000 2.492 96 F HA 0.438 4.962 4.527 -0.005 0.000 0.327 96 F C 0.456 176.250 175.800 -0.010 0.000 1.079 96 F CA -1.339 56.641 58.000 -0.032 0.000 0.967 96 F CB 0.871 39.842 39.000 -0.048 0.000 1.169 96 F HN 0.141 nan 8.300 nan 0.000 0.472 97 E N 1.810 122.108 120.200 0.164 0.000 2.414 97 E HA 0.019 4.366 4.350 -0.004 0.000 0.263 97 E C -0.550 176.086 176.600 0.059 0.000 1.000 97 E CA -0.338 56.113 56.400 0.084 0.000 0.914 97 E CB 0.519 30.249 29.700 0.049 0.000 0.948 97 E HN 0.625 nan 8.360 nan 0.000 0.444 98 E N 2.308 122.527 120.200 0.031 0.000 2.415 98 E HA 0.111 4.458 4.350 -0.004 0.000 0.262 98 E C 0.191 176.734 176.600 -0.096 0.000 1.038 98 E CA 0.558 56.940 56.400 -0.030 0.000 0.921 98 E CB 0.485 30.166 29.700 -0.031 0.000 0.950 98 E HN 0.717 nan 8.360 nan 0.000 0.438 99 A N 3.488 126.193 122.820 -0.191 0.000 2.596 99 A HA -0.233 4.085 4.320 -0.004 0.000 0.300 99 A C 0.117 177.592 177.584 -0.181 0.000 1.495 99 A CA 1.008 52.884 52.037 -0.267 0.000 0.769 99 A CB -1.573 17.280 19.000 -0.244 0.000 1.047 99 A HN 0.506 nan 8.150 nan 0.000 0.436 100 N N -0.366 118.249 118.700 -0.142 0.000 2.791 100 N HA 0.357 5.094 4.740 -0.004 0.000 0.265 100 N C 0.490 175.946 175.510 -0.090 0.000 1.580 100 N CA -0.191 52.811 53.050 -0.081 0.000 0.809 100 N CB 0.350 38.818 38.487 -0.032 0.000 1.178 100 N HN 0.355 nan 8.380 nan 0.000 0.499 101 L N 3.735 124.908 121.223 -0.083 0.000 1.990 101 L HA 0.107 4.444 4.340 -0.004 0.000 0.213 101 L C -0.957 175.833 176.870 -0.134 0.000 1.072 101 L CA 2.261 57.049 54.840 -0.086 0.000 0.755 101 L CB -1.042 41.032 42.059 0.025 0.000 0.889 101 L HN 0.299 nan 8.230 nan 0.000 0.432 102 P HA -0.149 nan 4.420 nan 0.000 0.216 102 P C 1.608 178.884 177.300 -0.041 0.000 1.154 102 P CA 2.021 65.106 63.100 -0.024 0.000 0.865 102 P CB -0.446 31.292 31.700 0.063 0.000 0.789 103 G N -0.563 108.221 108.800 -0.026 0.000 2.408 103 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.217 103 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.217 103 G C 1.425 176.312 174.900 -0.021 0.000 1.150 103 G CA 0.395 45.496 45.100 0.002 0.000 0.776 103 G HN 0.215 nan 8.290 nan 0.000 0.542 104 L N 0.728 121.873 121.223 -0.130 0.000 2.005 104 L HA 0.128 4.465 4.340 -0.004 0.000 0.207 104 L C 2.684 179.395 176.870 -0.264 0.000 1.072 104 L CA 1.376 56.023 54.840 -0.322 0.000 0.744 104 L CB -0.784 40.995 42.059 -0.466 0.000 0.895 104 L HN 0.197 nan 8.230 nan 0.000 0.433 105 L N -0.113 120.964 121.223 -0.245 0.000 2.081 105 L HA -0.225 4.113 4.340 -0.004 0.000 0.212 105 L C 2.618 179.427 176.870 -0.101 0.000 1.080 105 L CA 1.280 55.981 54.840 -0.231 0.000 0.754 105 L CB -1.052 40.786 42.059 -0.367 0.000 0.893 105 L HN 0.424 nan 8.230 nan 0.000 0.433 106 A N -1.461 121.327 122.820 -0.053 0.000 2.131 106 A HA -0.195 4.123 4.320 -0.004 0.000 0.220 106 A C 2.483 180.080 177.584 0.021 0.000 1.158 106 A CA 2.076 54.118 52.037 0.009 0.000 0.665 106 A CB -0.330 18.688 19.000 0.029 0.000 0.795 106 A HN 0.391 nan 8.150 nan 0.000 0.460 107 S N -0.651 115.051 115.700 0.003 0.000 2.438 107 S HA 0.044 4.512 4.470 -0.004 0.000 0.220 107 S C 1.612 176.204 174.600 -0.013 0.000 1.045 107 S CA 0.851 59.077 58.200 0.043 0.000 0.940 107 S CB -0.258 63.055 63.200 0.188 0.000 0.863 107 S HN 0.685 nan 8.310 nan 0.000 0.539 108 I N 0.257 120.763 120.570 -0.107 0.000 3.419 108 I HA 0.496 4.663 4.170 -0.004 0.000 0.286 108 I C 0.813 176.954 176.117 0.040 0.000 1.268 108 I CA 0.111 61.364 61.300 -0.078 0.000 1.414 108 I CB -0.322 37.513 38.000 -0.274 0.000 1.074 108 I HN 0.202 nan 8.210 nan 0.000 0.457 109 A N -0.022 122.811 122.820 0.020 0.000 2.806 109 A HA 0.831 5.149 4.320 -0.004 0.000 0.266 109 A C 0.779 178.529 177.584 0.276 0.000 0.926 109 A CA 0.041 52.194 52.037 0.193 0.000 1.068 109 A CB -0.746 18.386 19.000 0.220 0.000 1.189 109 A HN 0.405 nan 8.150 nan 0.000 0.481 110 G N 0.161 109.022 108.800 0.102 0.000 3.306 110 G HA2 0.270 4.227 3.960 -0.004 0.000 0.202 110 G HA3 0.270 4.227 3.960 -0.004 0.000 0.202 110 G C 0.753 175.733 174.900 0.134 0.000 1.673 110 G CA 0.294 45.476 45.100 0.136 0.000 0.776 110 G HN 0.218 nan 8.290 nan 0.000 0.740 111 N N 1.233 119.968 118.700 0.059 0.000 2.137 111 N HA -0.157 4.581 4.740 -0.004 0.000 0.190 111 N C 2.372 177.875 175.510 -0.011 0.000 1.017 111 N CA 1.507 54.584 53.050 0.045 0.000 0.859 111 N CB -0.609 37.893 38.487 0.025 0.000 1.002 111 N HN 0.592 nan 8.380 nan 0.000 0.428 112 I N -2.663 117.821 120.570 -0.144 0.000 2.381 112 I HA -0.265 3.903 4.170 -0.004 0.000 0.255 112 I C 1.193 177.146 176.117 -0.274 0.000 1.140 112 I CA 1.461 62.590 61.300 -0.285 0.000 1.404 112 I CB -0.704 37.003 38.000 -0.488 0.000 1.075 112 I HN -0.142 nan 8.210 nan 0.000 0.433 113 F N 2.125 122.050 119.950 -0.041 0.000 2.604 113 F HA 0.132 4.656 4.527 -0.004 0.000 0.298 113 F C 2.352 178.209 175.800 0.095 0.000 1.131 113 F CA 1.058 59.051 58.000 -0.012 0.000 1.457 113 F CB -0.392 38.597 39.000 -0.018 0.000 1.095 113 F HN 0.177 nan 8.300 nan 0.000 0.574 114 G N -1.012 107.901 108.800 0.189 0.000 3.453 114 G HA2 0.220 4.178 3.960 -0.004 0.000 0.263 114 G HA3 0.220 4.178 3.960 -0.004 0.000 0.263 114 G C 0.503 175.438 174.900 0.060 0.000 1.060 114 G CA -0.309 44.874 45.100 0.138 0.000 0.793 114 G HN 0.036 nan 8.290 nan 0.000 0.532 115 M N 0.803 120.416 119.600 0.022 0.000 2.219 115 M HA 0.210 4.687 4.480 -0.004 0.000 0.353 115 M C 1.265 177.546 176.300 -0.032 0.000 1.304 115 M CA 0.041 55.323 55.300 -0.030 0.000 1.115 115 M CB 1.520 34.074 32.600 -0.077 0.000 1.664 115 M HN 0.001 nan 8.290 nan 0.000 0.459 116 K N 2.017 122.385 120.400 -0.053 0.000 2.026 116 K HA -0.178 4.140 4.320 -0.004 0.000 0.208 116 K C 2.302 178.835 176.600 -0.111 0.000 1.048 116 K CA 1.884 58.139 56.287 -0.054 0.000 0.929 116 K CB -0.271 32.201 32.500 -0.048 0.000 0.713 116 K HN 0.774 nan 8.250 nan 0.000 0.439 117 R N 1.365 121.730 120.500 -0.223 0.000 2.371 117 R HA -0.048 4.290 4.340 -0.004 0.000 0.226 117 R C 0.963 177.086 176.300 -0.294 0.000 1.132 117 R CA 1.493 57.305 56.100 -0.480 0.000 1.027 117 R CB -1.419 28.555 30.300 -0.542 0.000 0.848 117 R HN 0.138 nan 8.270 nan 0.000 0.479 118 V N -1.049 118.789 119.914 -0.126 0.000 2.815 118 V HA 0.482 4.599 4.120 -0.004 0.000 0.314 118 V C 0.539 176.655 176.094 0.036 0.000 1.064 118 V CA -0.667 61.615 62.300 -0.031 0.000 0.952 118 V CB 2.180 33.988 31.823 -0.025 0.000 1.020 118 V HN 0.378 nan 8.190 nan 0.000 0.439 119 K N 2.679 123.128 120.400 0.081 0.000 2.306 119 K HA 0.419 4.737 4.320 -0.004 0.000 0.200 119 K C 0.482 177.169 176.600 0.145 0.000 1.083 119 K CA 0.742 57.081 56.287 0.085 0.000 0.959 119 K CB 0.930 33.472 32.500 0.070 0.000 0.994 119 K HN 0.829 nan 8.250 nan 0.000 0.492 120 G N 1.740 110.677 108.800 0.230 0.000 2.733 120 G HA2 0.477 4.434 3.960 -0.004 0.000 0.289 120 G HA3 0.477 4.434 3.960 -0.004 0.000 0.289 120 G C -2.246 172.875 174.900 0.369 0.000 1.473 120 G CA -0.488 44.871 45.100 0.431 0.000 1.123 120 G HN 0.053 nan 8.290 nan 0.000 0.544 121 L N 2.401 123.838 121.223 0.357 0.000 2.372 121 L HA 0.794 5.131 4.340 -0.004 0.000 0.273 121 L C -0.142 176.846 176.870 0.197 0.000 0.989 121 L CA -0.946 53.975 54.840 0.136 0.000 0.841 121 L CB 1.514 43.528 42.059 -0.075 0.000 1.225 121 L HN 0.607 nan 8.230 nan 0.000 0.414 122 R N 4.472 125.156 120.500 0.305 0.000 2.534 122 R HA 0.632 4.970 4.340 -0.004 0.000 0.301 122 R C -1.659 174.889 176.300 0.413 0.000 0.961 122 R CA -0.840 55.464 56.100 0.340 0.000 0.871 122 R CB 1.511 31.945 30.300 0.222 0.000 1.170 122 R HN 0.639 nan 8.270 nan 0.000 0.446 123 L N 4.633 126.096 121.223 0.400 0.000 2.283 123 L HA 0.265 4.603 4.340 -0.004 0.000 0.287 123 L C 0.386 177.300 176.870 0.073 0.000 1.073 123 L CA 0.430 55.366 54.840 0.160 0.000 0.822 123 L CB 1.160 43.307 42.059 0.146 0.000 1.186 123 L HN 0.798 nan 8.230 nan 0.000 0.436 124 E N 2.314 122.527 120.200 0.022 0.000 2.190 124 E HA 0.112 4.460 4.350 -0.004 0.000 0.191 124 E C -0.209 176.452 176.600 0.102 0.000 0.978 124 E CA 0.423 56.846 56.400 0.038 0.000 0.839 124 E CB 0.376 30.111 29.700 0.059 0.000 0.787 124 E HN 0.645 nan 8.360 nan 0.000 0.473 125 D N -0.882 119.544 120.400 0.043 0.000 2.623 125 D HA 0.367 5.005 4.640 -0.004 0.000 0.241 125 D C -1.574 174.694 176.300 -0.054 0.000 1.241 125 D CA -0.483 53.597 54.000 0.133 0.000 0.788 125 D CB 1.546 42.477 40.800 0.219 0.000 1.413 125 D HN -0.150 nan 8.370 nan 0.000 0.429 126 L N 3.004 124.160 121.223 -0.112 0.000 2.404 126 L HA 0.344 4.682 4.340 -0.004 0.000 0.272 126 L C -1.186 175.522 176.870 -0.270 0.000 0.980 126 L CA -1.002 53.672 54.840 -0.277 0.000 0.836 126 L CB 1.651 43.374 42.059 -0.560 0.000 1.238 126 L HN 0.438 nan 8.230 nan 0.000 0.408 127 Y N 4.461 124.667 120.300 -0.156 0.000 2.336 127 Y HA 0.424 4.972 4.550 -0.004 0.000 0.335 127 Y C -1.047 174.906 175.900 0.087 0.000 1.046 127 Y CA -0.235 57.829 58.100 -0.059 0.000 1.198 127 Y CB 0.579 39.076 38.460 0.063 0.000 1.182 127 Y HN 0.248 nan 8.280 nan 0.000 0.502 128 F N 8.265 127.752 119.950 -0.772 0.000 2.426 128 F HA 0.426 4.951 4.527 -0.003 0.000 0.348 128 F C -2.096 173.150 175.800 -0.923 0.000 1.124 128 F CA -3.554 54.067 58.000 -0.631 0.000 1.008 128 F CB 1.056 39.830 39.000 -0.377 0.000 1.139 128 F HN 0.445 nan 8.300 nan 0.000 0.452 129 P HA 0.009 nan 4.420 nan 0.000 0.271 129 P C 0.820 178.034 177.300 -0.144 0.000 1.233 129 P CA -0.034 62.959 63.100 -0.178 0.000 0.789 129 P CB 1.054 32.787 31.700 0.055 0.000 0.951 130 E N 1.019 121.184 120.200 -0.059 0.000 2.130 130 E HA -0.275 4.073 4.350 -0.004 0.000 0.196 130 E C 1.823 178.271 176.600 -0.254 0.000 0.998 130 E CA 1.568 57.879 56.400 -0.150 0.000 0.806 130 E CB -0.066 29.466 29.700 -0.280 0.000 0.738 130 E HN 0.356 nan 8.360 nan 0.000 0.459 131 K N 0.007 120.233 120.400 -0.290 0.000 2.009 131 K HA -0.201 4.117 4.320 -0.004 0.000 0.210 131 K C 2.121 178.537 176.600 -0.308 0.000 1.049 131 K CA 1.433 57.500 56.287 -0.367 0.000 0.929 131 K CB -0.130 31.994 32.500 -0.628 0.000 0.714 131 K HN 0.058 nan 8.250 nan 0.000 0.440 132 L N 1.168 122.205 121.223 -0.310 0.000 2.017 132 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 132 L C 2.226 179.062 176.870 -0.056 0.000 1.073 132 L CA 1.283 55.946 54.840 -0.294 0.000 0.745 132 L CB -0.559 41.161 42.059 -0.565 0.000 0.894 132 L HN 0.289 nan 8.230 nan 0.000 0.432 133 I N -0.232 120.336 120.570 -0.003 0.000 2.181 133 I HA -0.353 3.814 4.170 -0.004 0.000 0.247 133 I C 2.384 178.588 176.117 0.145 0.000 1.081 133 I CA 1.643 63.023 61.300 0.132 0.000 1.340 133 I CB -1.077 36.971 38.000 0.081 0.000 1.036 133 I HN 0.370 nan 8.210 nan 0.000 0.417 134 R N 0.441 120.923 120.500 -0.030 0.000 2.323 134 R HA -0.045 4.292 4.340 -0.004 0.000 0.198 134 R C 1.478 177.729 176.300 -0.082 0.000 0.988 134 R CA 0.204 56.265 56.100 -0.064 0.000 1.041 134 R CB -0.071 30.134 30.300 -0.159 0.000 0.926 134 R HN 0.523 nan 8.270 nan 0.000 0.476 135 E N -0.288 119.836 120.200 -0.128 0.000 2.502 135 E HA 0.015 4.362 4.350 -0.004 0.000 0.194 135 E C -0.487 175.856 176.600 -0.428 0.000 1.062 135 E CA 0.320 56.540 56.400 -0.300 0.000 0.867 135 E CB 0.262 29.701 29.700 -0.434 0.000 0.888 135 E HN 0.091 nan 8.360 nan 0.000 0.510 136 F N -0.189 119.732 119.950 -0.048 0.000 2.556 136 F HA 0.230 4.755 4.527 -0.003 0.000 0.327 136 F C 1.195 176.997 175.800 0.003 0.000 1.059 136 F CA -0.887 57.110 58.000 -0.006 0.000 0.953 136 F CB 1.415 40.433 39.000 0.030 0.000 1.227 136 F HN -0.230 nan 8.300 nan 0.000 0.478 137 D N 0.629 121.156 120.400 0.210 0.000 2.338 137 D HA 0.210 4.847 4.640 -0.004 0.000 0.208 137 D C 1.161 177.530 176.300 0.116 0.000 0.997 137 D CA 1.127 55.196 54.000 0.115 0.000 0.880 137 D CB 0.413 41.252 40.800 0.064 0.000 0.980 137 D HN 0.739 nan 8.370 nan 0.000 0.509 138 G N 1.742 110.634 108.800 0.152 0.000 2.804 138 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.230 138 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.230 138 G C -2.666 172.274 174.900 0.065 0.000 1.386 138 G CA -0.986 44.173 45.100 0.097 0.000 0.875 138 G HN -0.013 nan 8.290 nan 0.000 0.557 139 P HA 0.400 nan 4.420 nan 0.000 0.265 139 P C 0.763 178.085 177.300 0.038 0.000 1.193 139 P CA 0.893 64.023 63.100 0.050 0.000 0.765 139 P CB 0.938 32.657 31.700 0.033 0.000 0.823 140 A N 2.374 125.227 122.820 0.055 0.000 2.016 140 A HA -0.035 4.282 4.320 -0.004 0.000 0.217 140 A C 1.300 178.753 177.584 -0.218 0.000 1.162 140 A CA 1.307 53.298 52.037 -0.077 0.000 0.662 140 A CB -0.998 17.944 19.000 -0.095 0.000 0.812 140 A HN 0.503 nan 8.150 nan 0.000 0.450 141 F N -1.039 118.892 119.950 -0.032 0.000 2.479 141 F HA 0.419 4.944 4.527 -0.004 0.000 0.280 141 F C 1.796 177.578 175.800 -0.030 0.000 0.982 141 F CA 0.667 58.650 58.000 -0.028 0.000 1.276 141 F CB -0.620 38.358 39.000 -0.036 0.000 1.137 141 F HN 0.428 nan 8.300 nan 0.000 0.660 142 G N 1.331 110.239 108.800 0.181 0.000 2.749 142 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.242 142 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.242 142 G C 0.738 175.649 174.900 0.017 0.000 1.364 142 G CA -0.019 45.110 45.100 0.049 0.000 0.888 142 G HN 0.275 nan 8.290 nan 0.000 0.566 143 I N 0.486 120.946 120.570 -0.184 0.000 2.118 143 I HA -0.149 4.019 4.170 -0.004 0.000 0.241 143 I C 3.343 179.362 176.117 -0.164 0.000 1.070 143 I CA 2.998 64.026 61.300 -0.454 0.000 1.327 143 I CB -0.932 36.645 38.000 -0.705 0.000 1.034 143 I HN 0.926 nan 8.210 nan 0.000 0.405 144 E N 1.103 121.247 120.200 -0.094 0.000 2.085 144 E HA -0.168 4.179 4.350 -0.004 0.000 0.194 144 E C 2.304 178.941 176.600 0.061 0.000 0.994 144 E CA 1.518 57.906 56.400 -0.020 0.000 0.801 144 E CB -1.558 28.127 29.700 -0.025 0.000 0.743 144 E HN 0.659 nan 8.360 nan 0.000 0.453 145 G N 0.031 108.898 108.800 0.112 0.000 2.402 145 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.216 145 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.216 145 G C 1.947 177.021 174.900 0.291 0.000 1.162 145 G CA 1.264 46.507 45.100 0.237 0.000 0.777 145 G HN 0.460 nan 8.290 nan 0.000 0.539 146 V N 0.616 120.682 119.914 0.253 0.000 2.379 146 V HA -0.105 4.013 4.120 -0.004 0.000 0.245 146 V C 2.877 179.121 176.094 0.249 0.000 1.044 146 V CA 1.646 64.097 62.300 0.251 0.000 1.036 146 V CB -0.466 31.577 31.823 0.367 0.000 0.664 146 V HN 0.276 nan 8.190 nan 0.000 0.453 147 R N 0.586 121.230 120.500 0.241 0.000 2.091 147 R HA -0.185 4.152 4.340 -0.004 0.000 0.238 147 R C 2.597 178.982 176.300 0.141 0.000 1.136 147 R CA 2.011 58.228 56.100 0.195 0.000 0.959 147 R CB -0.500 29.884 30.300 0.141 0.000 0.856 147 R HN 0.609 nan 8.270 nan 0.000 0.437 148 K N 1.354 121.831 120.400 0.127 0.000 2.057 148 K HA -0.073 4.245 4.320 -0.004 0.000 0.206 148 K C 1.810 178.481 176.600 0.120 0.000 1.050 148 K CA 1.536 57.887 56.287 0.107 0.000 0.935 148 K CB -0.735 31.822 32.500 0.095 0.000 0.715 148 K HN 0.275 nan 8.250 nan 0.000 0.439 149 M N 0.161 119.852 119.600 0.151 0.000 2.065 149 M HA -0.075 4.402 4.480 -0.004 0.000 0.259 149 M C 1.980 178.356 176.300 0.127 0.000 1.069 149 M CA 1.882 57.268 55.300 0.144 0.000 1.110 149 M CB -0.190 32.495 32.600 0.141 0.000 1.328 149 M HN 0.313 nan 8.290 nan 0.000 0.405 150 L N 0.019 121.326 121.223 0.141 0.000 2.554 150 L HA 0.062 4.400 4.340 -0.004 0.000 0.226 150 L C 0.220 177.149 176.870 0.098 0.000 1.137 150 L CA 0.188 55.103 54.840 0.124 0.000 0.863 150 L CB -0.494 41.650 42.059 0.143 0.000 0.985 150 L HN 0.413 nan 8.230 nan 0.000 0.451 151 E N 0.667 120.925 120.200 0.096 0.000 2.389 151 E HA -0.221 4.127 4.350 -0.004 0.000 0.243 151 E C -0.210 176.435 176.600 0.075 0.000 1.154 151 E CA 0.284 56.730 56.400 0.076 0.000 0.723 151 E CB -1.478 28.259 29.700 0.061 0.000 1.261 151 E HN 0.490 nan 8.360 nan 0.000 0.390 152 I N -0.208 120.418 120.570 0.093 0.000 2.460 152 I HA 0.143 4.310 4.170 -0.004 0.000 0.277 152 I C 1.480 177.655 176.117 0.096 0.000 1.057 152 I CA 0.029 61.384 61.300 0.092 0.000 1.179 152 I CB 0.842 38.909 38.000 0.111 0.000 1.329 152 I HN 0.183 nan 8.210 nan 0.000 0.478 153 K N 3.265 123.706 120.400 0.070 0.000 2.057 153 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 153 K C 1.176 177.812 176.600 0.059 0.000 1.049 153 K CA 1.861 58.183 56.287 0.059 0.000 0.931 153 K CB -0.134 32.391 32.500 0.042 0.000 0.714 153 K HN 0.565 nan 8.250 nan 0.000 0.440 154 D N -1.579 118.856 120.400 0.058 0.000 3.099 154 D HA 0.068 4.706 4.640 -0.004 0.000 0.291 154 D C 0.677 177.014 176.300 0.062 0.000 1.209 154 D CA 0.083 54.113 54.000 0.050 0.000 1.032 154 D CB 0.038 40.856 40.800 0.030 0.000 1.324 154 D HN 0.545 nan 8.370 nan 0.000 0.440 155 R N 1.997 122.529 120.500 0.053 0.000 2.827 155 R HA 0.292 4.629 4.340 -0.004 0.000 0.269 155 R C -2.563 173.785 176.300 0.080 0.000 1.048 155 R CA -0.943 55.184 56.100 0.045 0.000 1.173 155 R CB -0.852 29.460 30.300 0.020 0.000 1.070 155 R HN -0.162 nan 8.270 nan 0.000 0.498 156 P HA 0.006 nan 4.420 nan 0.000 0.270 156 P C -0.676 176.665 177.300 0.067 0.000 1.223 156 P CA -0.083 63.063 63.100 0.077 0.000 0.785 156 P CB 0.344 32.065 31.700 0.036 0.000 0.923 157 I N 2.217 122.804 120.570 0.028 0.000 2.428 157 I HA 0.200 4.368 4.170 -0.004 0.000 0.289 157 I C -0.069 176.128 176.117 0.134 0.000 1.019 157 I CA -0.321 61.013 61.300 0.056 0.000 1.351 157 I CB -0.148 37.832 38.000 -0.034 0.000 1.412 157 I HN 0.276 nan 8.210 nan 0.000 0.513 158 Y N 5.446 125.724 120.300 -0.038 0.000 2.341 158 Y HA 0.830 5.378 4.550 -0.004 0.000 0.338 158 Y C -0.129 175.470 175.900 -0.502 0.000 0.965 158 Y CA -1.025 56.974 58.100 -0.168 0.000 1.108 158 Y CB 1.465 39.827 38.460 -0.164 0.000 1.180 158 Y HN 0.632 nan 8.280 nan 0.000 0.458 159 G N 3.174 111.162 108.800 -1.353 0.000 2.695 159 G HA2 0.624 4.581 3.960 -0.004 0.000 0.290 159 G HA3 0.624 4.581 3.960 -0.004 0.000 0.290 159 G C -2.325 171.768 174.900 -1.344 0.000 1.410 159 G CA -0.951 42.674 45.100 -2.459 0.000 0.844 159 G HN 0.595 nan 8.290 nan 0.000 0.478 160 V N 0.121 119.445 119.914 -0.984 0.000 2.577 160 V HA 0.465 4.582 4.120 -0.004 0.000 0.303 160 V C -0.370 175.607 176.094 -0.194 0.000 1.042 160 V CA -0.726 61.312 62.300 -0.436 0.000 0.872 160 V CB 1.782 33.385 31.823 -0.367 0.000 0.998 160 V HN 0.589 nan 8.190 nan 0.000 0.423 161 V N 7.035 126.910 119.914 -0.064 0.000 2.364 161 V HA 0.310 4.428 4.120 -0.004 0.000 0.272 161 V C -2.201 173.893 176.094 0.000 0.000 1.036 161 V CA -1.917 60.394 62.300 0.019 0.000 0.880 161 V CB 1.453 33.321 31.823 0.075 0.000 0.991 161 V HN 0.738 nan 8.190 nan 0.000 0.460 162 P HA 0.108 nan 4.420 nan 0.000 0.264 162 P C -0.579 176.680 177.300 -0.068 0.000 1.183 162 P CA 0.250 63.278 63.100 -0.120 0.000 0.763 162 P CB 0.378 31.887 31.700 -0.319 0.000 0.807 163 K N 3.625 123.982 120.400 -0.072 0.000 2.371 163 K HA 0.459 4.776 4.320 -0.004 0.000 0.251 163 K C -2.365 174.227 176.600 -0.013 0.000 0.934 163 K CA -1.956 54.332 56.287 0.001 0.000 0.798 163 K CB 1.325 33.841 32.500 0.026 0.000 1.204 163 K HN 0.308 nan 8.250 nan 0.000 0.427 164 P HA 0.109 nan 4.420 nan 0.000 0.270 164 P C 0.306 177.705 177.300 0.166 0.000 1.227 164 P CA -0.188 62.965 63.100 0.088 0.000 0.788 164 P CB 0.963 32.711 31.700 0.080 0.000 0.926 165 K N -0.158 120.315 120.400 0.123 0.000 1.991 165 K HA -0.061 4.256 4.320 -0.004 0.000 0.212 165 K C 1.091 177.796 176.600 0.175 0.000 1.049 165 K CA 1.673 58.040 56.287 0.134 0.000 0.932 165 K CB -0.502 32.035 32.500 0.063 0.000 0.717 165 K HN 0.503 nan 8.250 nan 0.000 0.441 166 V N -5.437 114.516 119.914 0.065 0.000 3.141 166 V HA 0.795 4.913 4.120 -0.004 0.000 0.312 166 V C 0.473 176.463 176.094 -0.172 0.000 1.157 166 V CA -0.324 61.926 62.300 -0.083 0.000 1.041 166 V CB 1.446 33.247 31.823 -0.037 0.000 1.071 166 V HN 0.483 nan 8.190 nan 0.000 0.441 167 G N 0.137 108.662 108.800 -0.458 0.000 2.192 167 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.193 167 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.193 167 G C -0.359 174.425 174.900 -0.193 0.000 0.999 167 G CA 0.225 45.063 45.100 -0.438 0.000 0.659 167 G HN 2.173 nan 8.290 nan 0.000 0.503 168 Y N 1.226 121.457 120.300 -0.115 0.000 2.487 168 Y HA 0.840 5.387 4.550 -0.004 0.000 0.337 168 Y C 0.400 176.298 175.900 -0.002 0.000 1.076 168 Y CA -1.022 57.054 58.100 -0.041 0.000 1.115 168 Y CB 1.220 39.678 38.460 -0.004 0.000 1.235 168 Y HN 0.498 nan 8.280 nan 0.000 0.468 169 S N 0.514 116.313 115.700 0.165 0.000 2.713 169 S HA 0.472 4.939 4.470 -0.004 0.000 0.283 169 S C -2.252 172.462 174.600 0.191 0.000 1.161 169 S CA -1.458 56.797 58.200 0.092 0.000 0.999 169 S CB 1.698 64.947 63.200 0.083 0.000 1.039 169 S HN 0.564 nan 8.310 nan 0.000 0.548 170 P HA -0.016 nan 4.420 nan 0.000 0.218 170 P C 0.850 178.246 177.300 0.160 0.000 1.149 170 P CA 1.111 64.309 63.100 0.164 0.000 0.817 170 P CB -0.007 31.730 31.700 0.061 0.000 0.785 171 E N -0.074 120.185 120.200 0.098 0.000 2.072 171 E HA -0.167 4.180 4.350 -0.004 0.000 0.191 171 E C 1.894 178.529 176.600 0.058 0.000 0.985 171 E CA 1.148 57.580 56.400 0.054 0.000 0.801 171 E CB -0.745 28.979 29.700 0.040 0.000 0.750 171 E HN 0.403 nan 8.360 nan 0.000 0.452 172 E N -0.415 119.850 120.200 0.109 0.000 2.150 172 E HA -0.134 4.213 4.350 -0.004 0.000 0.193 172 E C 1.605 178.268 176.600 0.105 0.000 0.985 172 E CA 0.605 57.064 56.400 0.098 0.000 0.814 172 E CB -0.135 29.646 29.700 0.135 0.000 0.752 172 E HN 0.206 nan 8.360 nan 0.000 0.466 173 F N 2.054 122.018 119.950 0.023 0.000 2.206 173 F HA -0.099 4.425 4.527 -0.004 0.000 0.298 173 F C 2.172 177.919 175.800 -0.089 0.000 1.090 173 F CA 1.531 59.507 58.000 -0.040 0.000 1.323 173 F CB -0.069 38.971 39.000 0.067 0.000 1.028 173 F HN -0.088 nan 8.300 nan 0.000 0.492 174 E N 0.682 120.745 120.200 -0.229 0.000 2.077 174 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 174 E C 2.373 178.820 176.600 -0.255 0.000 0.989 174 E CA 1.970 58.170 56.400 -0.332 0.000 0.800 174 E CB -0.163 29.434 29.700 -0.172 0.000 0.746 174 E HN 0.409 nan 8.360 nan 0.000 0.452 175 K N 0.997 121.305 120.400 -0.153 0.000 2.026 175 K HA -0.126 4.191 4.320 -0.004 0.000 0.208 175 K C 2.033 178.577 176.600 -0.093 0.000 1.048 175 K CA 1.393 57.624 56.287 -0.093 0.000 0.929 175 K CB -1.253 31.212 32.500 -0.060 0.000 0.713 175 K HN 0.194 nan 8.250 nan 0.000 0.439 176 L N 0.624 121.758 121.223 -0.149 0.000 1.970 176 L HA -0.024 4.313 4.340 -0.004 0.000 0.212 176 L C 2.799 179.530 176.870 -0.231 0.000 1.071 176 L CA 2.594 57.336 54.840 -0.163 0.000 0.751 176 L CB -1.019 40.945 42.059 -0.159 0.000 0.889 176 L HN 0.452 nan 8.230 nan 0.000 0.432 177 A N -1.292 121.273 122.820 -0.425 0.000 1.884 177 A HA -0.369 3.948 4.320 -0.004 0.000 0.219 177 A C 2.354 179.777 177.584 -0.267 0.000 1.197 177 A CA 2.364 54.122 52.037 -0.465 0.000 0.637 177 A CB -1.540 16.959 19.000 -0.836 0.000 0.827 177 A HN 0.691 nan 8.150 nan 0.000 0.450 178 Y N 1.087 121.204 120.300 -0.305 0.000 2.114 178 Y HA -0.281 4.267 4.550 -0.004 0.000 0.282 178 Y C 2.071 177.872 175.900 -0.164 0.000 1.165 178 Y CA 2.232 60.207 58.100 -0.209 0.000 1.148 178 Y CB -0.347 38.007 38.460 -0.176 0.000 0.972 178 Y HN 0.391 nan 8.280 nan 0.000 0.504 179 D N 0.148 120.478 120.400 -0.117 0.000 2.087 179 D HA -0.217 4.420 4.640 -0.004 0.000 0.192 179 D C 2.397 178.566 176.300 -0.217 0.000 0.993 179 D CA 1.929 55.832 54.000 -0.161 0.000 0.828 179 D CB -0.618 40.143 40.800 -0.065 0.000 0.968 179 D HN 0.397 nan 8.370 nan 0.000 0.448 180 L N 0.309 121.413 121.223 -0.198 0.000 1.970 180 L HA -0.162 4.175 4.340 -0.004 0.000 0.212 180 L C 2.691 179.421 176.870 -0.234 0.000 1.071 180 L CA 0.871 55.591 54.840 -0.199 0.000 0.751 180 L CB -0.592 41.337 42.059 -0.217 0.000 0.889 180 L HN 0.060 nan 8.230 nan 0.000 0.432 181 L N -0.792 120.269 121.223 -0.270 0.000 2.127 181 L HA -0.194 4.144 4.340 -0.004 0.000 0.211 181 L C 2.578 179.296 176.870 -0.253 0.000 1.089 181 L CA 0.963 55.650 54.840 -0.255 0.000 0.757 181 L CB -0.505 41.413 42.059 -0.234 0.000 0.899 181 L HN 0.224 nan 8.230 nan 0.000 0.434 182 S N -0.343 115.149 115.700 -0.347 0.000 2.481 182 S HA -0.015 4.452 4.470 -0.004 0.000 0.231 182 S C 1.078 175.548 174.600 -0.217 0.000 0.996 182 S CA 0.639 58.625 58.200 -0.356 0.000 0.942 182 S CB -0.102 62.739 63.200 -0.599 0.000 0.768 182 S HN 0.432 nan 8.310 nan 0.000 0.520 183 N N 0.446 119.039 118.700 -0.178 0.000 2.389 183 N HA 0.291 5.028 4.740 -0.004 0.000 0.260 183 N C 0.803 176.275 175.510 -0.064 0.000 1.191 183 N CA 0.489 53.472 53.050 -0.111 0.000 0.885 183 N CB 0.946 39.371 38.487 -0.103 0.000 1.162 183 N HN 0.416 nan 8.380 nan 0.000 0.512 184 G N -0.236 108.526 108.800 -0.063 0.000 2.179 184 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.220 184 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.220 184 G C 0.266 175.185 174.900 0.032 0.000 0.990 184 G CA -0.048 45.050 45.100 -0.004 0.000 0.646 184 G HN 0.581 nan 8.290 nan 0.000 0.517 185 A N 0.370 123.130 122.820 -0.099 0.000 2.401 185 A HA 0.577 4.895 4.320 -0.004 0.000 0.259 185 A C 1.098 178.493 177.584 -0.315 0.000 1.103 185 A CA 0.754 52.571 52.037 -0.367 0.000 0.789 185 A CB 0.372 19.075 19.000 -0.494 0.000 1.035 185 A HN 0.155 nan 8.150 nan 0.000 0.491 186 D N -0.156 120.014 120.400 -0.383 0.000 2.216 186 D HA 0.103 4.740 4.640 -0.004 0.000 0.208 186 D C -0.059 176.147 176.300 -0.156 0.000 0.960 186 D CA 1.872 55.766 54.000 -0.176 0.000 0.861 186 D CB 0.069 40.850 40.800 -0.031 0.000 0.985 186 D HN 0.714 nan 8.370 nan 0.000 0.493 187 Y N -1.637 118.428 120.300 -0.393 0.000 2.571 187 Y HA 0.536 5.084 4.550 -0.004 0.000 0.341 187 Y C -0.557 175.066 175.900 -0.461 0.000 1.076 187 Y CA -1.441 56.388 58.100 -0.451 0.000 1.029 187 Y CB 0.752 38.753 38.460 -0.765 0.000 1.308 187 Y HN -0.388 nan 8.280 nan 0.000 0.461 191 D N 0.883 121.324 120.400 0.068 0.000 2.382 191 D HA 0.021 4.659 4.640 -0.004 0.000 0.240 191 D C 1.356 177.611 176.300 -0.075 0.000 1.146 191 D CA 0.010 54.021 54.000 0.019 0.000 0.897 191 D CB 0.978 41.807 40.800 0.049 0.000 1.197 191 D HN 0.326 nan 8.370 nan 0.000 0.432 192 E N 1.949 122.020 120.200 -0.216 0.000 2.516 192 E HA -0.163 4.184 4.350 -0.004 0.000 0.199 192 E C 0.245 176.718 176.600 -0.211 0.000 1.069 192 E CA 0.570 56.739 56.400 -0.385 0.000 0.876 192 E CB -0.337 28.761 29.700 -1.004 0.000 0.843 192 E HN 0.492 nan 8.360 nan 0.000 0.530 193 N N 0.634 119.264 118.700 -0.117 0.000 2.171 193 N HA 0.036 4.774 4.740 -0.004 0.000 0.212 193 N C 0.041 175.524 175.510 -0.044 0.000 1.184 193 N CA -0.425 52.584 53.050 -0.069 0.000 0.888 193 N CB -0.131 38.330 38.487 -0.043 0.000 1.038 193 N HN 0.070 nan 8.380 nan 0.000 0.517 194 L N 2.411 123.607 121.223 -0.045 0.000 2.295 194 L HA 0.401 4.738 4.340 -0.004 0.000 0.288 194 L C 0.782 177.629 176.870 -0.038 0.000 1.079 194 L CA 0.111 54.919 54.840 -0.054 0.000 0.830 194 L CB 0.565 42.593 42.059 -0.052 0.000 1.200 194 L HN 0.282 nan 8.230 nan 0.000 0.438 195 T N -0.101 114.415 114.554 -0.063 0.000 2.090 195 T HA 0.251 4.598 4.350 -0.004 0.000 0.179 195 T C 0.529 175.227 174.700 -0.004 0.000 0.687 195 T CA 0.257 62.347 62.100 -0.016 0.000 1.523 195 T CB 0.088 68.928 68.868 -0.046 0.000 3.135 195 T HN 0.329 nan 8.240 nan 0.000 0.403 196 S N 2.994 118.658 115.700 -0.059 0.000 2.474 196 S HA 0.431 4.899 4.470 -0.004 0.000 0.224 196 S C -2.630 171.866 174.600 -0.174 0.000 1.209 196 S CA -1.351 56.813 58.200 -0.061 0.000 1.212 196 S CB -0.196 63.022 63.200 0.029 0.000 1.137 196 S HN 0.485 nan 8.310 nan 0.000 0.446 197 P HA 0.145 nan 4.420 nan 0.000 0.274 197 P C 1.527 178.503 177.300 -0.541 0.000 1.256 197 P CA -0.654 62.122 63.100 -0.541 0.000 0.795 197 P CB 0.271 31.297 31.700 -1.124 0.000 1.038 198 W N 1.634 122.743 121.300 -0.318 0.000 2.342 198 W HA -0.227 4.431 4.660 -0.004 0.000 0.297 198 W C 1.508 177.951 176.519 -0.128 0.000 1.213 198 W CA 1.190 58.449 57.345 -0.143 0.000 1.251 198 W CB -2.009 27.439 29.460 -0.019 0.000 1.136 198 W HN 0.378 nan 8.180 nan 0.000 0.526 199 Y N 0.308 119.978 120.300 -1.049 0.000 2.583 199 Y HA 0.311 4.858 4.550 -0.004 0.000 0.293 199 Y C 0.571 176.175 175.900 -0.495 0.000 1.157 199 Y CA 0.594 58.072 58.100 -1.036 0.000 1.315 199 Y CB -0.949 36.562 38.460 -1.582 0.000 1.021 199 Y HN -0.117 nan 8.280 nan 0.000 0.536 200 N N 1.155 119.491 118.700 -0.608 0.000 2.969 200 N HA 0.100 4.837 4.740 -0.004 0.000 0.230 200 N C -1.554 173.774 175.510 -0.303 0.000 1.397 200 N CA -0.281 52.540 53.050 -0.382 0.000 0.762 200 N CB 0.700 38.926 38.487 -0.434 0.000 1.495 200 N HN 0.050 nan 8.380 nan 0.000 0.583 201 R N 1.711 122.116 120.500 -0.158 0.000 2.491 201 R HA 0.133 4.470 4.340 -0.004 0.000 0.283 201 R C 1.332 177.641 176.300 0.015 0.000 1.072 201 R CA -0.371 55.697 56.100 -0.054 0.000 1.048 201 R CB 0.125 30.425 30.300 0.001 0.000 0.983 201 R HN 0.500 nan 8.270 nan 0.000 0.450 202 F N 3.287 123.211 119.950 -0.044 0.000 2.091 202 F HA -0.327 4.197 4.527 -0.004 0.000 0.299 202 F C 2.390 178.242 175.800 0.086 0.000 1.103 202 F CA 2.768 60.791 58.000 0.038 0.000 1.228 202 F CB 0.062 39.080 39.000 0.030 0.000 0.984 202 F HN 0.739 nan 8.300 nan 0.000 0.477 203 E N 0.248 120.614 120.200 0.277 0.000 2.106 203 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 203 E C 1.861 178.485 176.600 0.041 0.000 0.984 203 E CA 1.503 58.015 56.400 0.187 0.000 0.806 203 E CB -0.941 28.862 29.700 0.172 0.000 0.750 203 E HN 0.736 nan 8.360 nan 0.000 0.458 204 E N -0.561 119.645 120.200 0.011 0.000 2.072 204 E HA -0.097 4.250 4.350 -0.004 0.000 0.191 204 E C 2.402 178.958 176.600 -0.073 0.000 0.985 204 E CA 0.971 57.359 56.400 -0.020 0.000 0.801 204 E CB -0.095 29.599 29.700 -0.009 0.000 0.750 204 E HN 0.403 nan 8.360 nan 0.000 0.452 205 R N 0.640 121.060 120.500 -0.133 0.000 2.105 205 R HA -0.148 4.190 4.340 -0.004 0.000 0.239 205 R C 2.179 178.214 176.300 -0.441 0.000 1.135 205 R CA 1.331 57.279 56.100 -0.254 0.000 0.967 205 R CB -0.147 29.947 30.300 -0.343 0.000 0.861 205 R HN 0.156 nan 8.270 nan 0.000 0.442 206 A N 0.769 123.404 122.820 -0.308 0.000 1.898 206 A HA -0.126 4.191 4.320 -0.004 0.000 0.216 206 A C 1.872 179.395 177.584 -0.101 0.000 1.181 206 A CA 1.302 53.245 52.037 -0.158 0.000 0.620 206 A CB -0.348 18.689 19.000 0.062 0.000 0.819 206 A HN 0.304 nan 8.150 nan 0.000 0.442 207 E N 0.088 120.249 120.200 -0.066 0.000 2.085 207 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 207 E C 2.000 178.552 176.600 -0.080 0.000 0.994 207 E CA 1.219 57.594 56.400 -0.042 0.000 0.801 207 E CB -0.438 29.248 29.700 -0.023 0.000 0.743 207 E HN 0.729 nan 8.360 nan 0.000 0.453 208 I N 0.694 121.192 120.570 -0.120 0.000 2.142 208 I HA -0.281 3.886 4.170 -0.004 0.000 0.240 208 I C 2.485 178.483 176.117 -0.199 0.000 1.078 208 I CA 0.962 62.175 61.300 -0.145 0.000 1.343 208 I CB -0.247 37.675 38.000 -0.131 0.000 1.046 208 I HN 0.091 nan 8.210 nan 0.000 0.405 209 M N 0.314 119.734 119.600 -0.299 0.000 2.159 209 M HA -0.156 4.321 4.480 -0.004 0.000 0.263 209 M C 2.539 178.772 176.300 -0.112 0.000 1.063 209 M CA 1.822 56.936 55.300 -0.310 0.000 1.110 209 M CB -1.444 30.789 32.600 -0.611 0.000 1.374 209 M HN 0.320 nan 8.290 nan 0.000 0.411 210 A N 0.552 123.338 122.820 -0.057 0.000 1.933 210 A HA -0.147 4.171 4.320 -0.004 0.000 0.218 210 A C 2.515 180.093 177.584 -0.010 0.000 1.175 210 A CA 2.724 54.767 52.037 0.010 0.000 0.628 210 A CB -0.836 18.182 19.000 0.029 0.000 0.814 210 A HN 0.493 nan 8.150 nan 0.000 0.444 211 K N -0.028 120.348 120.400 -0.039 0.000 2.076 211 K HA 0.190 4.508 4.320 -0.004 0.000 0.204 211 K C 1.880 178.458 176.600 -0.036 0.000 1.051 211 K CA 1.173 57.438 56.287 -0.037 0.000 0.949 211 K CB -0.870 31.599 32.500 -0.052 0.000 0.726 211 K HN 0.519 nan 8.250 nan 0.000 0.443 212 I N 0.405 120.936 120.570 -0.064 0.000 2.142 212 I HA -0.240 3.928 4.170 -0.004 0.000 0.240 212 I C 2.539 178.651 176.117 -0.008 0.000 1.078 212 I CA 1.452 62.729 61.300 -0.038 0.000 1.343 212 I CB -0.278 37.653 38.000 -0.115 0.000 1.046 212 I HN 0.244 nan 8.210 nan 0.000 0.405 213 I N 0.836 121.391 120.570 -0.025 0.000 2.151 213 I HA -0.372 3.795 4.170 -0.004 0.000 0.243 213 I C 2.124 178.249 176.117 0.014 0.000 1.080 213 I CA 1.668 62.968 61.300 0.000 0.000 1.339 213 I CB -0.575 37.444 38.000 0.033 0.000 1.039 213 I HN 0.272 nan 8.210 nan 0.000 0.409 214 D N 0.630 121.041 120.400 0.018 0.000 2.104 214 D HA -0.217 4.420 4.640 -0.004 0.000 0.194 214 D C 2.080 178.395 176.300 0.025 0.000 0.994 214 D CA 1.262 55.275 54.000 0.022 0.000 0.830 214 D CB -0.228 40.583 40.800 0.018 0.000 0.959 214 D HN 0.273 nan 8.370 nan 0.000 0.452 215 K N 0.521 120.940 120.400 0.032 0.000 2.002 215 K HA -0.117 4.200 4.320 -0.004 0.000 0.209 215 K C 2.000 178.647 176.600 0.079 0.000 1.048 215 K CA 0.971 57.295 56.287 0.061 0.000 0.930 215 K CB -0.124 32.425 32.500 0.081 0.000 0.714 215 K HN -0.067 nan 8.250 nan 0.000 0.438 216 V N 1.977 121.928 119.914 0.062 0.000 2.223 216 V HA -0.257 3.860 4.120 -0.004 0.000 0.244 216 V C 2.094 178.179 176.094 -0.015 0.000 1.045 216 V CA 2.107 64.399 62.300 -0.013 0.000 1.000 216 V CB -0.563 31.206 31.823 -0.090 0.000 0.635 216 V HN 0.429 nan 8.190 nan 0.000 0.445 217 E N 0.070 120.267 120.200 -0.005 0.000 2.187 217 E HA -0.295 4.053 4.350 -0.004 0.000 0.199 217 E C 2.089 178.694 176.600 0.009 0.000 1.004 217 E CA 1.509 57.911 56.400 0.004 0.000 0.813 217 E CB -0.321 29.389 29.700 0.018 0.000 0.736 217 E HN 0.596 nan 8.360 nan 0.000 0.468 218 N N 0.489 119.198 118.700 0.016 0.000 2.376 218 N HA -0.111 4.626 4.740 -0.004 0.000 0.177 218 N C 1.432 176.952 175.510 0.016 0.000 1.024 218 N CA 0.590 53.651 53.050 0.018 0.000 0.893 218 N CB 0.304 38.803 38.487 0.021 0.000 0.980 218 N HN 0.244 nan 8.380 nan 0.000 0.439 219 E N -0.712 119.498 120.200 0.018 0.000 2.122 219 E HA -0.062 4.285 4.350 -0.004 0.000 0.190 219 E C 1.619 178.217 176.600 -0.003 0.000 0.977 219 E CA 1.357 57.767 56.400 0.017 0.000 0.820 219 E CB 0.210 29.933 29.700 0.037 0.000 0.770 219 E HN 0.448 nan 8.360 nan 0.000 0.462 220 T N -3.913 110.631 114.554 -0.017 0.000 2.990 220 T HA 0.231 4.579 4.350 -0.004 0.000 0.249 220 T C 1.550 176.244 174.700 -0.010 0.000 1.039 220 T CA 0.560 62.645 62.100 -0.024 0.000 1.036 220 T CB 0.796 69.635 68.868 -0.047 0.000 0.994 220 T HN 0.218 nan 8.240 nan 0.000 0.489 221 G N 1.285 110.083 108.800 -0.003 0.000 2.143 221 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.248 221 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.248 221 G C -0.290 174.614 174.900 0.008 0.000 0.991 221 G CA 0.239 45.342 45.100 0.006 0.000 0.689 221 G HN 0.679 nan 8.290 nan 0.000 0.522 222 E N 0.030 120.231 120.200 0.001 0.000 2.244 222 E HA 0.470 4.817 4.350 -0.004 0.000 0.266 222 E C -0.178 176.428 176.600 0.011 0.000 0.914 222 E CA -1.078 55.326 56.400 0.006 0.000 0.794 222 E CB 1.286 30.983 29.700 -0.004 0.000 1.210 222 E HN 0.024 nan 8.360 nan 0.000 0.414 223 K N 2.167 122.583 120.400 0.027 0.000 2.218 223 K HA 0.352 4.670 4.320 -0.004 0.000 0.276 223 K C -0.149 176.474 176.600 0.038 0.000 1.022 223 K CA -0.342 55.971 56.287 0.042 0.000 0.946 223 K CB 0.717 33.256 32.500 0.065 0.000 1.000 223 K HN 0.304 nan 8.250 nan 0.000 0.468 224 K N 0.773 121.200 120.400 0.044 0.000 2.482 224 K HA 0.501 4.818 4.320 -0.004 0.000 0.257 224 K C -0.166 176.488 176.600 0.090 0.000 0.969 224 K CA -0.691 55.618 56.287 0.037 0.000 0.842 224 K CB 2.291 34.785 32.500 -0.011 0.000 1.359 224 K HN 0.660 nan 8.250 nan 0.000 0.441 225 T N -0.656 113.959 114.554 0.102 0.000 2.696 225 T HA 0.682 5.029 4.350 -0.004 0.000 0.291 225 T C -2.014 172.801 174.700 0.191 0.000 1.095 225 T CA -0.540 61.668 62.100 0.180 0.000 1.026 225 T CB 0.967 69.984 68.868 0.250 0.000 1.390 225 T HN 0.546 nan 8.240 nan 0.000 0.513 226 W N 2.344 123.660 121.300 0.026 0.000 3.132 226 W HA 0.610 5.268 4.660 -0.004 0.000 0.337 226 W C -2.299 174.324 176.519 0.173 0.000 1.082 226 W CA -1.830 55.508 57.345 -0.011 0.000 1.242 226 W CB 0.806 30.290 29.460 0.040 0.000 1.354 226 W HN 0.399 nan 8.180 nan 0.000 0.461 227 F N 5.861 125.544 119.950 -0.445 0.000 2.509 227 F HA 0.516 5.040 4.527 -0.004 0.000 0.350 227 F C 0.920 176.163 175.800 -0.928 0.000 1.220 227 F CA -1.428 56.210 58.000 -0.602 0.000 1.151 227 F CB -0.588 38.098 39.000 -0.524 0.000 1.379 227 F HN 0.459 nan 8.300 nan 0.000 0.610 228 A N 3.099 125.257 122.820 -1.103 0.000 2.347 228 A HA 0.268 4.585 4.320 -0.004 0.000 0.287 228 A C 0.440 177.867 177.584 -0.261 0.000 1.199 228 A CA -0.568 50.704 52.037 -1.275 0.000 0.851 228 A CB -0.139 17.790 19.000 -1.786 0.000 1.118 228 A HN 0.553 nan 8.150 nan 0.000 0.525 229 N N 2.523 121.212 118.700 -0.019 0.000 2.405 229 N HA 0.133 4.871 4.740 -0.004 0.000 0.260 229 N C 0.702 176.313 175.510 0.169 0.000 1.152 229 N CA -0.226 52.869 53.050 0.074 0.000 0.948 229 N CB 0.286 38.801 38.487 0.046 0.000 1.111 229 N HN 0.636 nan 8.380 nan 0.000 0.485 230 I N -0.208 120.355 120.570 -0.012 0.000 3.956 230 I HA 0.241 4.408 4.170 -0.004 0.000 0.333 230 I C -0.093 175.926 176.117 -0.163 0.000 1.302 230 I CA -0.318 60.857 61.300 -0.209 0.000 1.122 230 I CB -0.234 37.630 38.000 -0.227 0.000 1.013 230 I HN 0.103 nan 8.210 nan 0.000 0.405 231 T N 3.668 118.166 114.554 -0.094 0.000 2.750 231 T HA 0.390 4.737 4.350 -0.004 0.000 0.277 231 T C 0.206 174.857 174.700 -0.083 0.000 0.996 231 T CA 0.782 62.833 62.100 -0.083 0.000 1.195 231 T CB 0.122 68.945 68.868 -0.075 0.000 0.963 231 T HN 0.705 nan 8.240 nan 0.000 0.516 232 A N 3.552 126.328 122.820 -0.074 0.000 2.428 232 A HA 0.515 4.833 4.320 -0.004 0.000 0.304 232 A C -1.166 176.393 177.584 -0.043 0.000 1.085 232 A CA -0.997 51.002 52.037 -0.063 0.000 0.605 232 A CB 0.483 19.430 19.000 -0.087 0.000 1.393 232 A HN 0.599 nan 8.150 nan 0.000 0.541 233 D N -0.057 120.323 120.400 -0.033 0.000 2.378 233 D HA 0.219 4.856 4.640 -0.004 0.000 0.238 233 D C 1.461 177.754 176.300 -0.012 0.000 1.180 233 D CA -0.080 53.910 54.000 -0.017 0.000 0.895 233 D CB 0.881 41.674 40.800 -0.012 0.000 1.192 233 D HN 0.511 nan 8.370 nan 0.000 0.438 234 L N 2.044 123.271 121.223 0.006 0.000 1.978 234 L HA -0.238 4.099 4.340 -0.004 0.000 0.218 234 L C 2.225 179.116 176.870 0.036 0.000 1.075 234 L CA 1.761 56.620 54.840 0.032 0.000 0.767 234 L CB -0.718 41.361 42.059 0.035 0.000 0.890 234 L HN 0.483 nan 8.230 nan 0.000 0.434 235 L N -0.925 120.311 121.223 0.021 0.000 2.042 235 L HA -0.235 4.103 4.340 -0.004 0.000 0.210 235 L C 2.517 179.385 176.870 -0.002 0.000 1.076 235 L CA 1.440 56.293 54.840 0.021 0.000 0.749 235 L CB -0.695 41.371 42.059 0.011 0.000 0.893 235 L HN 0.293 nan 8.230 nan 0.000 0.432 236 E N -0.183 120.000 120.200 -0.028 0.000 2.077 236 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 236 E C 2.265 178.795 176.600 -0.117 0.000 0.989 236 E CA 1.302 57.659 56.400 -0.071 0.000 0.800 236 E CB -0.197 29.457 29.700 -0.078 0.000 0.746 236 E HN 0.384 nan 8.360 nan 0.000 0.452 237 M N 0.142 119.688 119.600 -0.089 0.000 2.117 237 M HA -0.180 4.297 4.480 -0.004 0.000 0.262 237 M C 2.044 178.298 176.300 -0.078 0.000 1.065 237 M CA 1.445 56.678 55.300 -0.111 0.000 1.114 237 M CB -0.342 32.224 32.600 -0.057 0.000 1.361 237 M HN 0.122 nan 8.290 nan 0.000 0.408 238 E N 0.305 120.505 120.200 -0.000 0.000 2.058 238 E HA -0.258 4.090 4.350 -0.004 0.000 0.194 238 E C 2.038 178.641 176.600 0.006 0.000 0.997 238 E CA 1.461 57.890 56.400 0.048 0.000 0.801 238 E CB -0.240 29.526 29.700 0.111 0.000 0.746 238 E HN 0.617 nan 8.360 nan 0.000 0.450 239 Q N 0.247 120.027 119.800 -0.033 0.000 2.084 239 Q HA -0.159 4.178 4.340 -0.004 0.000 0.202 239 Q C 2.212 178.143 176.000 -0.115 0.000 0.978 239 Q CA 1.209 56.981 55.803 -0.051 0.000 0.844 239 Q CB -0.143 28.564 28.738 -0.052 0.000 0.898 239 Q HN 0.156 nan 8.270 nan 0.000 0.426 240 R N 0.262 120.619 120.500 -0.238 0.000 2.090 240 R HA -0.020 4.317 4.340 -0.004 0.000 0.228 240 R C 2.232 178.397 176.300 -0.226 0.000 1.110 240 R CA 0.754 56.587 56.100 -0.446 0.000 0.973 240 R CB -0.139 29.546 30.300 -1.025 0.000 0.869 240 R HN 0.192 nan 8.270 nan 0.000 0.440 241 L N 0.494 121.617 121.223 -0.167 0.000 2.131 241 L HA -0.177 4.161 4.340 -0.004 0.000 0.210 241 L C 2.501 179.152 176.870 -0.364 0.000 1.092 241 L CA 1.306 56.062 54.840 -0.140 0.000 0.759 241 L CB -0.307 41.762 42.059 0.016 0.000 0.903 241 L HN 0.295 nan 8.230 nan 0.000 0.435 242 E N -0.032 119.997 120.200 -0.285 0.000 2.072 242 E HA -0.175 4.172 4.350 -0.004 0.000 0.191 242 E C 2.264 178.738 176.600 -0.210 0.000 0.985 242 E CA 1.108 57.293 56.400 -0.358 0.000 0.801 242 E CB 0.175 29.818 29.700 -0.095 0.000 0.750 242 E HN 0.234 nan 8.360 nan 0.000 0.452 243 V N 1.553 121.432 119.914 -0.059 0.000 2.287 243 V HA -0.301 3.816 4.120 -0.004 0.000 0.248 243 V C 2.447 178.585 176.094 0.073 0.000 1.053 243 V CA 1.651 63.990 62.300 0.066 0.000 1.027 243 V CB -0.471 31.491 31.823 0.233 0.000 0.646 243 V HN 0.348 nan 8.190 nan 0.000 0.447 244 L N -0.125 121.140 121.223 0.069 0.000 2.017 244 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 244 L C 2.758 179.605 176.870 -0.039 0.000 1.073 244 L CA 1.650 56.526 54.840 0.060 0.000 0.745 244 L CB -0.922 41.163 42.059 0.043 0.000 0.894 244 L HN 0.363 nan 8.230 nan 0.000 0.432 245 A N 0.050 122.741 122.820 -0.216 0.000 1.858 245 A HA -0.244 4.073 4.320 -0.004 0.000 0.216 245 A C 1.939 179.476 177.584 -0.078 0.000 1.190 245 A CA 2.060 53.966 52.037 -0.219 0.000 0.617 245 A CB -0.640 17.995 19.000 -0.608 0.000 0.827 245 A HN 0.356 nan 8.150 nan 0.000 0.443 246 D N -0.108 120.245 120.400 -0.078 0.000 2.182 246 D HA -0.115 4.523 4.640 -0.004 0.000 0.201 246 D C 1.635 177.947 176.300 0.019 0.000 0.986 246 D CA 1.033 55.027 54.000 -0.010 0.000 0.847 246 D CB -0.245 40.554 40.800 -0.001 0.000 0.942 246 D HN 0.470 nan 8.370 nan 0.000 0.467 247 L N -0.879 120.363 121.223 0.031 0.000 2.558 247 L HA 0.180 4.517 4.340 -0.004 0.000 0.225 247 L C 1.373 178.278 176.870 0.058 0.000 1.128 247 L CA 0.304 55.176 54.840 0.053 0.000 0.868 247 L CB 0.021 42.128 42.059 0.080 0.000 1.006 247 L HN 0.085 nan 8.230 nan 0.000 0.454 248 G N 0.775 109.606 108.800 0.051 0.000 2.176 248 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.252 248 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.252 248 G C 0.230 175.177 174.900 0.077 0.000 1.024 248 G CA -0.001 45.135 45.100 0.060 0.000 0.755 248 G HN 0.222 nan 8.290 nan 0.000 0.507 249 L N -1.386 119.891 121.223 0.091 0.000 2.479 249 L HA 0.458 4.796 4.340 -0.004 0.000 0.248 249 L C 1.791 178.711 176.870 0.082 0.000 1.205 249 L CA -0.114 54.802 54.840 0.127 0.000 0.817 249 L CB 0.522 42.697 42.059 0.194 0.000 1.162 249 L HN 0.106 nan 8.230 nan 0.000 0.486 250 K N -1.259 119.197 120.400 0.093 0.000 2.435 250 K HA 0.194 4.512 4.320 -0.004 0.000 0.199 250 K C -0.422 176.034 176.600 -0.242 0.000 1.153 250 K CA -0.009 56.258 56.287 -0.033 0.000 0.974 250 K CB 0.654 33.174 32.500 0.034 0.000 0.997 250 K HN 0.452 nan 8.250 nan 0.000 0.547 251 H N -0.525 118.496 119.070 -0.081 0.000 2.690 251 H HA 0.541 5.095 4.556 -0.004 0.000 0.368 251 H C -1.307 173.908 175.328 -0.189 0.000 1.150 251 H CA -0.651 55.299 56.048 -0.163 0.000 1.174 251 H CB 2.096 31.811 29.762 -0.079 0.000 1.684 251 H HN 0.105 nan 8.280 nan 0.000 0.538 252 A N 3.125 125.890 122.820 -0.091 0.000 2.356 252 A HA 0.533 4.850 4.320 -0.004 0.000 0.310 252 A C -0.797 176.724 177.584 -0.105 0.000 1.075 252 A CA -0.771 51.204 52.037 -0.102 0.000 0.746 252 A CB 0.969 19.928 19.000 -0.069 0.000 1.221 252 A HN 0.717 nan 8.150 nan 0.000 0.443 253 M N 3.314 122.854 119.600 -0.099 0.000 2.404 253 M HA 0.715 5.192 4.480 -0.004 0.000 0.338 253 M C -1.871 174.399 176.300 -0.051 0.000 1.150 253 M CA -0.461 54.812 55.300 -0.046 0.000 1.016 253 M CB 1.427 34.023 32.600 -0.006 0.000 1.672 253 M HN 0.397 nan 8.290 nan 0.000 0.448 254 V N 3.591 123.469 119.914 -0.060 0.000 2.623 254 V HA 0.266 4.384 4.120 -0.004 0.000 0.304 254 V C -1.207 174.827 176.094 -0.100 0.000 1.054 254 V CA -0.901 61.346 62.300 -0.088 0.000 0.882 254 V CB 2.047 33.805 31.823 -0.109 0.000 1.002 254 V HN 0.776 nan 8.190 nan 0.000 0.424 255 D N 3.412 123.757 120.400 -0.092 0.000 2.441 255 D HA 0.092 4.729 4.640 -0.004 0.000 0.243 255 D C 1.378 177.598 176.300 -0.134 0.000 1.257 255 D CA 0.128 54.078 54.000 -0.084 0.000 1.027 255 D CB 1.266 42.018 40.800 -0.079 0.000 1.084 255 D HN 0.495 nan 8.370 nan 0.000 0.514 256 V N 0.456 120.230 119.914 -0.235 0.000 2.407 256 V HA -0.234 3.883 4.120 -0.004 0.000 0.248 256 V C 1.926 177.833 176.094 -0.312 0.000 1.055 256 V CA 1.042 63.123 62.300 -0.365 0.000 1.049 256 V CB -0.727 30.644 31.823 -0.752 0.000 0.662 256 V HN 0.287 nan 8.190 nan 0.000 0.455 257 V N 0.258 120.044 119.914 -0.214 0.000 2.427 257 V HA -0.149 3.969 4.120 -0.004 0.000 0.248 257 V C 2.498 178.556 176.094 -0.059 0.000 1.051 257 V CA 2.377 64.635 62.300 -0.069 0.000 1.048 257 V CB -0.492 31.378 31.823 0.078 0.000 0.666 257 V HN 0.461 nan 8.190 nan 0.000 0.456 258 I N -0.288 120.251 120.570 -0.052 0.000 2.286 258 I HA -0.189 3.979 4.170 -0.004 0.000 0.245 258 I C 2.570 178.657 176.117 -0.051 0.000 1.104 258 I CA 1.536 62.816 61.300 -0.033 0.000 1.397 258 I CB -0.515 37.468 38.000 -0.029 0.000 1.072 258 I HN 0.288 nan 8.210 nan 0.000 0.417 259 T N 0.449 114.957 114.554 -0.077 0.000 2.665 259 T HA -0.047 4.301 4.350 -0.004 0.000 0.268 259 T C 0.936 175.600 174.700 -0.061 0.000 1.035 259 T CA 1.402 63.465 62.100 -0.063 0.000 1.151 259 T CB -0.595 68.230 68.868 -0.073 0.000 0.862 259 T HN 0.683 nan 8.240 nan 0.000 0.438 260 G N -0.962 107.755 108.800 -0.138 0.000 2.661 260 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.685 260 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.685 260 G C 0.104 174.931 174.900 -0.122 0.000 1.298 260 G CA -0.226 44.769 45.100 -0.175 0.000 0.855 260 G HN 0.379 nan 8.290 nan 0.000 0.560 261 W N 0.355 121.720 121.300 0.109 0.000 2.518 261 W HA 0.228 4.886 4.660 -0.004 0.000 0.273 261 W C 2.559 179.131 176.519 0.088 0.000 1.247 261 W CA 0.941 58.349 57.345 0.105 0.000 1.288 261 W CB -0.049 29.452 29.460 0.068 0.000 1.107 261 W HN 0.921 nan 8.180 nan 0.000 0.586 262 G N 0.374 109.330 108.800 0.261 0.000 2.432 262 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.219 262 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.219 262 G C 1.461 176.445 174.900 0.139 0.000 1.135 262 G CA 1.263 46.465 45.100 0.170 0.000 0.767 262 G HN 0.297 nan 8.290 nan 0.000 0.550 263 A N -1.008 121.895 122.820 0.138 0.000 2.456 263 A HA 0.516 4.833 4.320 -0.004 0.000 0.237 263 A C 1.834 179.524 177.584 0.177 0.000 1.217 263 A CA 0.025 52.148 52.037 0.144 0.000 0.962 263 A CB 0.075 19.141 19.000 0.110 0.000 1.079 263 A HN 0.216 nan 8.150 nan 0.000 0.536 264 L N 0.465 121.786 121.223 0.165 0.000 2.083 264 L HA -0.044 4.293 4.340 -0.004 0.000 0.209 264 L C 2.336 179.306 176.870 0.167 0.000 1.083 264 L CA 2.211 57.139 54.840 0.148 0.000 0.752 264 L CB -0.559 41.606 42.059 0.175 0.000 0.899 264 L HN 0.516 nan 8.230 nan 0.000 0.433 265 R N -2.139 118.484 120.500 0.205 0.000 2.081 265 R HA -0.254 4.084 4.340 -0.004 0.000 0.235 265 R C 2.393 178.783 176.300 0.151 0.000 1.131 265 R CA 1.758 57.965 56.100 0.178 0.000 0.960 265 R CB -0.604 29.797 30.300 0.168 0.000 0.856 265 R HN 0.421 nan 8.270 nan 0.000 0.436 266 Y N 1.042 121.372 120.300 0.051 0.000 2.097 266 Y HA -0.252 4.295 4.550 -0.005 0.000 0.282 266 Y C 1.879 177.793 175.900 0.023 0.000 1.152 266 Y CA 1.671 59.787 58.100 0.026 0.000 1.136 266 Y CB -0.240 38.233 38.460 0.022 0.000 0.975 266 Y HN 0.027 nan 8.280 nan 0.000 0.498 267 I N 0.788 121.344 120.570 -0.023 0.000 2.151 267 I HA -0.328 3.839 4.170 -0.004 0.000 0.243 267 I C 2.649 178.704 176.117 -0.102 0.000 1.080 267 I CA 1.700 62.938 61.300 -0.104 0.000 1.339 267 I CB -1.408 36.592 38.000 -0.001 0.000 1.039 267 I HN 0.311 nan 8.210 nan 0.000 0.409 268 R N 1.334 121.817 120.500 -0.028 0.000 2.083 268 R HA -0.197 4.140 4.340 -0.004 0.000 0.237 268 R C 1.706 177.983 176.300 -0.038 0.000 1.137 268 R CA 1.975 58.072 56.100 -0.005 0.000 0.951 268 R CB -0.559 29.775 30.300 0.056 0.000 0.851 268 R HN 0.331 nan 8.270 nan 0.000 0.434 269 D N 0.820 121.180 120.400 -0.067 0.000 2.144 269 D HA -0.159 4.478 4.640 -0.004 0.000 0.199 269 D C 1.902 178.088 176.300 -0.191 0.000 0.984 269 D CA 0.742 54.683 54.000 -0.098 0.000 0.834 269 D CB -0.244 40.514 40.800 -0.071 0.000 0.955 269 D HN 0.143 nan 8.370 nan 0.000 0.465 270 L N 1.092 122.126 121.223 -0.314 0.000 1.994 270 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 270 L C 2.194 178.941 176.870 -0.206 0.000 1.071 270 L CA 1.788 56.401 54.840 -0.379 0.000 0.745 270 L CB -0.996 40.779 42.059 -0.473 0.000 0.892 270 L HN -0.022 nan 8.230 nan 0.000 0.431 271 A N -0.606 122.187 122.820 -0.046 0.000 1.908 271 A HA -0.174 4.143 4.320 -0.004 0.000 0.218 271 A C 2.445 180.079 177.584 0.083 0.000 1.181 271 A CA 2.088 54.177 52.037 0.086 0.000 0.627 271 A CB -1.214 17.809 19.000 0.039 0.000 0.818 271 A HN 0.576 nan 8.150 nan 0.000 0.445 272 A N 0.028 122.861 122.820 0.020 0.000 1.902 272 A HA -0.205 4.112 4.320 -0.004 0.000 0.217 272 A C 1.761 179.337 177.584 -0.014 0.000 1.181 272 A CA 1.883 53.939 52.037 0.032 0.000 0.623 272 A CB -0.641 18.356 19.000 -0.005 0.000 0.818 272 A HN 0.478 nan 8.150 nan 0.000 0.443 273 D N -1.291 119.039 120.400 -0.116 0.000 2.182 273 D HA -0.151 4.487 4.640 -0.004 0.000 0.201 273 D C 1.345 177.567 176.300 -0.129 0.000 0.986 273 D CA 1.280 55.171 54.000 -0.181 0.000 0.847 273 D CB -0.334 40.267 40.800 -0.332 0.000 0.942 273 D HN 0.595 nan 8.370 nan 0.000 0.467 274 Y N -0.009 120.293 120.300 0.003 0.000 2.544 274 Y HA 0.223 4.771 4.550 -0.003 0.000 0.286 274 Y C 1.818 177.750 175.900 0.053 0.000 1.141 274 Y CA 0.409 58.520 58.100 0.019 0.000 1.299 274 Y CB -0.061 38.403 38.460 0.007 0.000 1.030 274 Y HN 0.020 nan 8.280 nan 0.000 0.543 275 G N 0.737 109.668 108.800 0.218 0.000 2.212 275 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.255 275 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.255 275 G C -0.359 174.735 174.900 0.324 0.000 1.062 275 G CA -0.028 45.235 45.100 0.272 0.000 0.815 275 G HN 0.257 nan 8.290 nan 0.000 0.497 276 L N 0.288 121.648 121.223 0.228 0.000 2.307 276 L HA 0.754 5.092 4.340 -0.004 0.000 0.284 276 L C 0.916 177.682 176.870 -0.173 0.000 1.023 276 L CA -0.599 54.231 54.840 -0.016 0.000 0.810 276 L CB 1.805 43.869 42.059 0.008 0.000 1.231 276 L HN 0.342 nan 8.230 nan 0.000 0.423 277 A N 4.757 127.117 122.820 -0.766 0.000 2.388 277 A HA 0.623 4.941 4.320 -0.004 0.000 0.257 277 A C -0.312 177.032 177.584 -0.400 0.000 1.095 277 A CA -0.209 51.330 52.037 -0.830 0.000 0.791 277 A CB 0.100 18.276 19.000 -1.374 0.000 1.029 277 A HN 0.653 nan 8.150 nan 0.000 0.489 278 I N 1.634 122.081 120.570 -0.206 0.000 2.339 278 I HA 0.216 4.384 4.170 -0.004 0.000 0.290 278 I C -0.189 175.831 176.117 -0.160 0.000 0.994 278 I CA -0.329 60.886 61.300 -0.142 0.000 1.191 278 I CB 1.416 39.364 38.000 -0.086 0.000 1.343 278 I HN 0.813 nan 8.210 nan 0.000 0.458 279 H N 4.824 123.712 119.070 -0.303 0.000 2.519 279 H HA 0.563 5.117 4.556 -0.004 0.000 0.316 279 H C 0.030 175.232 175.328 -0.209 0.000 1.065 279 H CA -0.338 55.491 56.048 -0.365 0.000 1.264 279 H CB 1.254 30.590 29.762 -0.710 0.000 1.413 279 H HN 0.700 nan 8.280 nan 0.000 0.465 280 G N 4.355 112.813 108.800 -0.569 0.000 2.322 280 G HA2 0.171 4.129 3.960 -0.004 0.000 0.309 280 G HA3 0.171 4.129 3.960 -0.004 0.000 0.309 280 G C -1.185 173.468 174.900 -0.410 0.000 1.121 280 G CA -0.426 44.420 45.100 -0.422 0.000 0.886 280 G HN 0.758 nan 8.290 nan 0.000 0.447 281 H N 2.429 121.283 119.070 -0.360 0.000 2.466 281 H HA 0.255 4.808 4.556 -0.004 0.000 0.338 281 H C 0.856 176.000 175.328 -0.307 0.000 1.091 281 H CA -0.680 55.135 56.048 -0.388 0.000 1.207 281 H CB 1.504 31.099 29.762 -0.280 0.000 1.466 281 H HN 0.658 nan 8.280 nan 0.000 0.493 282 R N 3.045 123.252 120.500 -0.488 0.000 2.356 282 R HA 0.362 4.699 4.340 -0.004 0.000 0.234 282 R C 0.532 176.869 176.300 0.062 0.000 0.929 282 R CA -0.163 55.836 56.100 -0.170 0.000 1.084 282 R CB 0.130 30.304 30.300 -0.209 0.000 1.105 282 R HN 0.387 nan 8.270 nan 0.000 0.515 283 A N 2.021 124.954 122.820 0.187 0.000 2.608 283 A HA -0.039 4.278 4.320 -0.004 0.000 0.246 283 A C 0.948 178.545 177.584 0.022 0.000 0.998 283 A CA 1.333 53.489 52.037 0.198 0.000 0.796 283 A CB -0.307 18.830 19.000 0.227 0.000 0.895 283 A HN 0.835 nan 8.150 nan 0.000 0.508 284 M N 0.443 119.979 119.600 -0.107 0.000 3.011 284 M HA -0.307 4.170 4.480 -0.004 0.000 0.211 284 M C 1.044 177.112 176.300 -0.387 0.000 0.583 284 M CA 2.020 57.217 55.300 -0.173 0.000 0.808 284 M CB -2.030 30.540 32.600 -0.050 0.000 2.882 284 M HN 1.310 nan 8.290 nan 0.000 0.294 285 H N -0.006 118.835 119.070 -0.382 0.000 2.289 285 H HA 0.152 4.705 4.556 -0.004 0.000 0.296 285 H C 1.787 176.612 175.328 -0.838 0.000 1.091 285 H CA 2.435 58.021 56.048 -0.771 0.000 1.274 285 H CB -1.077 28.470 29.762 -0.360 0.000 1.364 285 H HN 0.517 nan 8.280 nan 0.000 0.490 286 A N 1.371 123.445 122.820 -1.244 0.000 2.093 286 A HA -0.187 4.131 4.320 -0.004 0.000 0.222 286 A C 2.635 179.989 177.584 -0.383 0.000 1.162 286 A CA 1.879 53.526 52.037 -0.649 0.000 0.655 286 A CB -1.452 17.196 19.000 -0.588 0.000 0.805 286 A HN 0.822 nan 8.150 nan 0.000 0.461 287 A N -1.030 121.530 122.820 -0.433 0.000 2.070 287 A HA 0.125 4.442 4.320 -0.004 0.000 0.220 287 A C 1.522 179.073 177.584 -0.054 0.000 1.159 287 A CA 1.576 53.494 52.037 -0.199 0.000 0.656 287 A CB -0.579 18.350 19.000 -0.119 0.000 0.800 287 A HN 1.236 nan 8.150 nan 0.000 0.453 288 F N -3.538 116.416 119.950 0.008 0.000 2.925 288 F HA 0.207 4.732 4.527 -0.004 0.000 0.355 288 F C 1.428 177.252 175.800 0.040 0.000 1.073 288 F CA 0.553 58.558 58.000 0.010 0.000 1.127 288 F CB -0.547 38.428 39.000 -0.041 0.000 1.123 288 F HN 0.019 nan 8.300 nan 0.000 0.551 289 T N -2.649 111.915 114.554 0.016 0.000 3.044 289 T HA 0.190 4.537 4.350 -0.004 0.000 0.250 289 T C 1.771 176.530 174.700 0.098 0.000 1.081 289 T CA 0.475 62.666 62.100 0.150 0.000 1.040 289 T CB -0.019 68.966 68.868 0.196 0.000 0.962 289 T HN 0.364 nan 8.240 nan 0.000 0.506 290 R N 1.452 121.979 120.500 0.046 0.000 2.080 290 R HA 0.131 4.468 4.340 -0.004 0.000 0.222 290 R C 0.648 176.969 176.300 0.035 0.000 1.107 290 R CA 0.342 56.461 56.100 0.031 0.000 0.980 290 R CB -0.158 30.139 30.300 -0.005 0.000 0.879 290 R HN 0.265 nan 8.270 nan 0.000 0.439 291 N N 1.496 120.236 118.700 0.066 0.000 2.416 291 N HA 0.014 4.752 4.740 -0.004 0.000 0.265 291 N C -2.077 173.465 175.510 0.053 0.000 1.195 291 N CA -1.623 51.481 53.050 0.090 0.000 0.943 291 N CB 1.547 40.128 38.487 0.157 0.000 1.115 291 N HN 0.016 nan 8.380 nan 0.000 0.481 292 P HA -0.037 nan 4.420 nan 0.000 0.228 292 P C -0.181 176.910 177.300 -0.348 0.000 1.151 292 P CA 1.183 64.112 63.100 -0.285 0.000 0.770 292 P CB 0.032 31.439 31.700 -0.488 0.000 0.786 293 Y N -3.138 117.241 120.300 0.133 0.000 2.557 293 Y HA 0.348 4.896 4.550 -0.004 0.000 0.247 293 Y C 0.495 176.554 175.900 0.266 0.000 1.164 293 Y CA -0.308 57.896 58.100 0.174 0.000 1.218 293 Y CB 0.137 38.684 38.460 0.146 0.000 1.210 293 Y HN -0.018 nan 8.280 nan 0.000 0.529 294 H N -1.155 118.055 119.070 0.234 0.000 3.112 294 H HA 0.555 5.108 4.556 -0.004 0.000 0.347 294 H C 0.196 175.625 175.328 0.169 0.000 1.188 294 H CA -0.169 56.015 56.048 0.228 0.000 1.240 294 H CB 1.204 31.084 29.762 0.196 0.000 1.920 294 H HN 0.228 nan 8.280 nan 0.000 0.535 295 G N 2.241 110.942 108.800 -0.165 0.000 2.501 295 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.213 295 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.213 295 G C -1.303 173.559 174.900 -0.063 0.000 1.158 295 G CA -0.242 44.739 45.100 -0.197 0.000 1.079 295 G HN 0.686 nan 8.290 nan 0.000 0.586 296 I N 0.563 121.194 120.570 0.101 0.000 2.722 296 I HA 0.548 4.716 4.170 -0.004 0.000 0.295 296 I C 0.190 176.453 176.117 0.243 0.000 1.161 296 I CA -0.694 60.705 61.300 0.165 0.000 1.032 296 I CB 2.275 40.308 38.000 0.055 0.000 1.244 296 I HN 0.663 nan 8.210 nan 0.000 0.421 297 S N 4.211 120.018 115.700 0.178 0.000 2.537 297 S HA 0.202 4.669 4.470 -0.004 0.000 0.275 297 S C 0.925 175.630 174.600 0.174 0.000 1.272 297 S CA -0.531 57.763 58.200 0.157 0.000 1.050 297 S CB 0.934 64.209 63.200 0.125 0.000 0.961 297 S HN 0.648 nan 8.310 nan 0.000 0.496 298 M N 5.225 124.904 119.600 0.131 0.000 2.331 298 M HA -0.053 4.424 4.480 -0.004 0.000 0.260 298 M C 1.059 177.405 176.300 0.077 0.000 1.072 298 M CA 1.591 56.932 55.300 0.068 0.000 1.065 298 M CB -1.042 31.541 32.600 -0.029 0.000 1.392 298 M HN 0.850 nan 8.290 nan 0.000 0.427 299 F N -0.884 119.052 119.950 -0.023 0.000 2.102 299 F HA -0.169 4.356 4.527 -0.004 0.000 0.298 299 F C 1.892 177.645 175.800 -0.077 0.000 1.105 299 F CA 1.683 59.649 58.000 -0.057 0.000 1.239 299 F CB -0.459 38.551 39.000 0.016 0.000 0.991 299 F HN -0.027 nan 8.300 nan 0.000 0.474 300 V N 0.100 120.055 119.914 0.069 0.000 2.237 300 V HA -0.313 3.805 4.120 -0.004 0.000 0.245 300 V C 2.388 178.381 176.094 -0.168 0.000 1.046 300 V CA 1.730 63.977 62.300 -0.089 0.000 1.007 300 V CB -0.861 30.938 31.823 -0.040 0.000 0.638 300 V HN 0.247 nan 8.190 nan 0.000 0.445 301 L N 0.578 121.767 121.223 -0.056 0.000 2.021 301 L HA -0.242 4.095 4.340 -0.004 0.000 0.215 301 L C 2.621 179.424 176.870 -0.111 0.000 1.074 301 L CA 2.481 57.261 54.840 -0.099 0.000 0.760 301 L CB -1.404 40.743 42.059 0.148 0.000 0.889 301 L HN 0.335 nan 8.230 nan 0.000 0.433 302 A N -1.010 121.758 122.820 -0.087 0.000 1.908 302 A HA -0.283 4.035 4.320 -0.004 0.000 0.218 302 A C 2.463 179.922 177.584 -0.208 0.000 1.181 302 A CA 2.135 54.098 52.037 -0.122 0.000 0.627 302 A CB -0.517 18.343 19.000 -0.234 0.000 0.818 302 A HN 0.445 nan 8.150 nan 0.000 0.445 303 K N -0.293 119.911 120.400 -0.327 0.000 2.007 303 K HA -0.022 4.296 4.320 -0.004 0.000 0.206 303 K C 1.947 178.406 176.600 -0.235 0.000 1.047 303 K CA 1.252 57.365 56.287 -0.291 0.000 0.937 303 K CB -0.327 31.951 32.500 -0.370 0.000 0.718 303 K HN 0.455 nan 8.250 nan 0.000 0.438 304 L N 0.220 121.267 121.223 -0.294 0.000 2.042 304 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 304 L C 2.480 179.293 176.870 -0.096 0.000 1.076 304 L CA 1.313 55.978 54.840 -0.292 0.000 0.749 304 L CB -0.628 41.205 42.059 -0.376 0.000 0.893 304 L HN 0.237 nan 8.230 nan 0.000 0.432 305 Y N -0.240 120.101 120.300 0.068 0.000 2.293 305 Y HA -0.177 4.370 4.550 -0.004 0.000 0.291 305 Y C 2.784 178.667 175.900 -0.028 0.000 1.137 305 Y CA 0.973 59.104 58.100 0.053 0.000 1.202 305 Y CB -0.594 37.864 38.460 -0.003 0.000 0.990 305 Y HN 0.121 nan 8.280 nan 0.000 0.537 306 R N 0.365 120.895 120.500 0.050 0.000 2.075 306 R HA -0.119 4.218 4.340 -0.004 0.000 0.232 306 R C 1.982 178.263 176.300 -0.032 0.000 1.126 306 R CA 1.146 57.225 56.100 -0.034 0.000 0.963 306 R CB -0.456 29.754 30.300 -0.150 0.000 0.858 306 R HN 0.338 nan 8.270 nan 0.000 0.435 307 L N 0.663 121.819 121.223 -0.112 0.000 2.017 307 L HA -0.204 4.133 4.340 -0.004 0.000 0.208 307 L C 2.539 179.397 176.870 -0.020 0.000 1.073 307 L CA 1.407 56.100 54.840 -0.245 0.000 0.745 307 L CB -0.427 41.089 42.059 -0.904 0.000 0.894 307 L HN 0.249 nan 8.230 nan 0.000 0.432 308 I N -0.399 120.213 120.570 0.071 0.000 2.264 308 I HA -0.222 3.946 4.170 -0.004 0.000 0.248 308 I C 1.441 177.679 176.117 0.202 0.000 1.111 308 I CA 1.417 62.891 61.300 0.290 0.000 1.382 308 I CB -0.471 37.732 38.000 0.340 0.000 1.060 308 I HN 0.563 nan 8.210 nan 0.000 0.418 309 G N 0.688 109.566 108.800 0.130 0.000 2.157 309 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.114 309 G HA3 -0.108 3.849 3.960 -0.004 0.000 0.114 309 G C 0.027 174.961 174.900 0.057 0.000 1.041 309 G CA -0.756 44.397 45.100 0.088 0.000 0.714 309 G HN 0.067 nan 8.290 nan 0.000 0.492 310 I N 1.783 122.377 120.570 0.041 0.000 2.587 310 I HA 0.135 4.303 4.170 -0.004 0.000 0.284 310 I C 1.025 177.126 176.117 -0.027 0.000 1.134 310 I CA -0.096 61.190 61.300 -0.023 0.000 1.410 310 I CB 0.491 38.444 38.000 -0.077 0.000 1.392 310 I HN 0.123 nan 8.210 nan 0.000 0.545 311 D N 4.987 125.370 120.400 -0.027 0.000 2.224 311 D HA -0.068 4.569 4.640 -0.004 0.000 0.205 311 D C 0.335 176.643 176.300 0.013 0.000 0.965 311 D CA 1.179 55.186 54.000 0.011 0.000 0.852 311 D CB 0.563 41.373 40.800 0.017 0.000 0.947 311 D HN 0.629 nan 8.370 nan 0.000 0.494 312 Q N -0.082 119.670 119.800 -0.080 0.000 2.345 312 Q HA 0.608 4.946 4.340 -0.004 0.000 0.275 312 Q C -1.472 174.359 176.000 -0.281 0.000 1.063 312 Q CA -0.637 55.103 55.803 -0.104 0.000 0.819 312 Q CB 3.142 31.828 28.738 -0.087 0.000 1.356 312 Q HN -0.067 nan 8.270 nan 0.000 0.418 313 L N 0.545 121.641 121.223 -0.211 0.000 2.472 313 L HA 0.413 4.750 4.340 -0.004 0.000 0.260 313 L C -1.461 175.331 176.870 -0.131 0.000 0.963 313 L CA -0.268 54.444 54.840 -0.214 0.000 0.829 313 L CB 2.125 44.096 42.059 -0.146 0.000 1.348 313 L HN 0.692 nan 8.230 nan 0.000 0.408 314 H N 3.608 122.513 119.070 -0.275 0.000 2.767 314 H HA 0.310 4.863 4.556 -0.004 0.000 0.316 314 H C 0.459 175.675 175.328 -0.186 0.000 1.059 314 H CA 0.426 56.355 56.048 -0.197 0.000 1.461 314 H CB 1.745 31.358 29.762 -0.248 0.000 1.475 314 H HN 0.645 nan 8.280 nan 0.000 0.531 315 V N 0.966 120.842 119.914 -0.063 0.000 3.090 315 V HA 0.519 4.637 4.120 -0.004 0.000 0.237 315 V C 0.961 177.022 176.094 -0.054 0.000 1.209 315 V CA 0.645 62.902 62.300 -0.072 0.000 1.209 315 V CB 0.650 32.438 31.823 -0.058 0.000 0.971 315 V HN 0.934 nan 8.190 nan 0.000 0.477 316 G N 0.470 109.250 108.800 -0.034 0.000 2.369 316 G HA2 0.324 4.281 3.960 -0.004 0.000 0.293 316 G HA3 0.324 4.281 3.960 -0.004 0.000 0.293 316 G C 0.004 174.896 174.900 -0.014 0.000 1.301 316 G CA 0.416 45.510 45.100 -0.010 0.000 0.913 316 G HN 0.876 nan 8.290 nan 0.000 0.540 317 T N -2.622 111.928 114.554 -0.006 0.000 3.132 317 T HA 0.579 4.926 4.350 -0.004 0.000 0.274 317 T C 1.579 176.270 174.700 -0.015 0.000 1.011 317 T CA 1.575 63.665 62.100 -0.017 0.000 0.899 317 T CB 0.548 69.404 68.868 -0.020 0.000 1.089 317 T HN 2.648 nan 8.240 nan 0.000 0.543 318 A N 0.397 123.213 122.820 -0.006 0.000 2.945 318 A HA 0.086 4.403 4.320 -0.004 0.000 0.263 318 A C 1.900 179.484 177.584 -0.001 0.000 1.293 318 A CA 1.552 53.588 52.037 -0.002 0.000 0.944 318 A CB -2.081 16.916 19.000 -0.004 0.000 1.093 318 A HN 2.147 nan 8.150 nan 0.000 0.786 319 G N -3.392 105.408 108.800 -0.000 0.000 2.231 319 G HA2 0.220 4.177 3.960 -0.004 0.000 0.206 319 G HA3 0.220 4.177 3.960 -0.004 0.000 0.206 319 G C 1.296 176.196 174.900 0.001 0.000 0.996 319 G CA 1.132 46.234 45.100 0.004 0.000 0.645 319 G HN 2.155 nan 8.290 nan 0.000 0.498 320 A N 0.346 123.158 122.820 -0.014 0.000 2.119 320 A HA 0.627 4.944 4.320 -0.004 0.000 0.216 320 A C 1.677 179.242 177.584 -0.032 0.000 1.152 320 A CA 2.087 54.107 52.037 -0.029 0.000 0.708 320 A CB -0.241 18.724 19.000 -0.060 0.000 0.805 320 A HN 1.682 nan 8.150 nan 0.000 0.460 321 G N -0.808 107.980 108.800 -0.019 0.000 2.753 321 G HA2 0.413 4.370 3.960 -0.004 0.000 0.285 321 G HA3 0.413 4.370 3.960 -0.004 0.000 0.285 321 G C 0.636 175.543 174.900 0.012 0.000 1.344 321 G CA 0.121 45.214 45.100 -0.012 0.000 1.050 321 G HN 0.272 nan 8.290 nan 0.000 0.532 322 K N -1.224 119.187 120.400 0.018 0.000 2.400 322 K HA 0.206 4.523 4.320 -0.004 0.000 0.194 322 K C 0.043 176.658 176.600 0.025 0.000 1.033 322 K CA 0.164 56.467 56.287 0.026 0.000 1.021 322 K CB -0.120 32.397 32.500 0.028 0.000 0.808 322 K HN 0.234 nan 8.250 nan 0.000 0.505 323 L N 2.410 123.650 121.223 0.027 0.000 2.317 323 L HA 0.263 4.600 4.340 -0.004 0.000 0.281 323 L C 0.241 177.129 176.870 0.030 0.000 1.024 323 L CA -1.044 53.814 54.840 0.030 0.000 0.810 323 L CB 1.623 43.709 42.059 0.045 0.000 1.240 323 L HN 0.100 nan 8.230 nan 0.000 0.427 324 E N 2.218 122.433 120.200 0.025 0.000 2.708 324 E HA 0.100 4.447 4.350 -0.004 0.000 0.260 324 E C 0.092 176.712 176.600 0.034 0.000 0.937 324 E CA 0.739 57.154 56.400 0.025 0.000 0.953 324 E CB 0.746 30.458 29.700 0.019 0.000 0.915 324 E HN 0.799 nan 8.360 nan 0.000 0.487 325 G N 4.293 113.107 108.800 0.023 0.000 3.100 325 G HA2 0.018 3.976 3.960 -0.004 0.000 0.233 325 G HA3 0.018 3.976 3.960 -0.004 0.000 0.233 325 G C -0.485 174.422 174.900 0.011 0.000 3.794 325 G CA -0.678 44.434 45.100 0.019 0.000 0.453 325 G HN 0.444 nan 8.290 nan 0.000 0.329 326 E N 0.313 120.517 120.200 0.006 0.000 2.447 326 E HA 0.151 4.498 4.350 -0.004 0.000 0.259 326 E C 1.604 178.209 176.600 0.008 0.000 1.196 326 E CA -0.203 56.201 56.400 0.006 0.000 0.995 326 E CB 1.215 30.916 29.700 0.001 0.000 0.974 326 E HN 0.467 nan 8.360 nan 0.000 0.465 327 R N 1.092 121.598 120.500 0.011 0.000 2.081 327 R HA -0.177 4.160 4.340 -0.004 0.000 0.235 327 R C 1.446 177.758 176.300 0.021 0.000 1.131 327 R CA 2.098 58.206 56.100 0.013 0.000 0.960 327 R CB -0.091 30.217 30.300 0.013 0.000 0.856 327 R HN 0.639 nan 8.270 nan 0.000 0.436 328 D N 0.176 120.591 120.400 0.026 0.000 2.178 328 D HA -0.171 4.467 4.640 -0.004 0.000 0.202 328 D C 1.984 178.312 176.300 0.047 0.000 0.974 328 D CA 1.037 55.062 54.000 0.041 0.000 0.841 328 D CB -0.412 40.417 40.800 0.048 0.000 0.953 328 D HN 0.365 nan 8.370 nan 0.000 0.478 329 I N 0.907 121.493 120.570 0.027 0.000 2.233 329 I HA -0.208 3.959 4.170 -0.004 0.000 0.243 329 I C 2.182 178.322 176.117 0.039 0.000 1.093 329 I CA 1.370 62.689 61.300 0.031 0.000 1.380 329 I CB -0.635 37.366 38.000 0.002 0.000 1.067 329 I HN 0.015 nan 8.210 nan 0.000 0.413 330 T N 1.569 116.136 114.554 0.022 0.000 2.665 330 T HA -0.199 4.148 4.350 -0.004 0.000 0.268 330 T C 1.954 176.666 174.700 0.021 0.000 1.035 330 T CA 1.501 63.609 62.100 0.012 0.000 1.151 330 T CB -0.364 68.506 68.868 0.004 0.000 0.862 330 T HN 0.230 nan 8.240 nan 0.000 0.438 331 I N 0.793 121.382 120.570 0.032 0.000 2.163 331 I HA -0.233 3.934 4.170 -0.004 0.000 0.243 331 I C 2.959 179.114 176.117 0.062 0.000 1.085 331 I CA 1.228 62.554 61.300 0.043 0.000 1.347 331 I CB -0.337 37.693 38.000 0.049 0.000 1.044 331 I HN 0.222 nan 8.210 nan 0.000 0.408 332 Q N 0.684 120.533 119.800 0.082 0.000 1.985 332 Q HA -0.222 4.116 4.340 -0.004 0.000 0.207 332 Q C 2.005 178.059 176.000 0.090 0.000 0.996 332 Q CA 1.692 57.561 55.803 0.109 0.000 0.851 332 Q CB -0.879 27.897 28.738 0.064 0.000 0.921 332 Q HN 0.545 nan 8.270 nan 0.000 0.418 333 N N 1.005 119.748 118.700 0.073 0.000 2.036 333 N HA -0.216 4.521 4.740 -0.004 0.000 0.199 333 N C 1.744 177.202 175.510 -0.087 0.000 1.036 333 N CA 1.870 54.900 53.050 -0.032 0.000 0.870 333 N CB -0.692 37.780 38.487 -0.025 0.000 1.055 333 N HN 0.338 nan 8.380 nan 0.000 0.436 334 A N 1.538 124.335 122.820 -0.038 0.000 1.948 334 A HA -0.178 4.139 4.320 -0.004 0.000 0.220 334 A C 2.314 179.864 177.584 -0.056 0.000 1.177 334 A CA 1.539 53.553 52.037 -0.038 0.000 0.636 334 A CB -0.457 18.541 19.000 -0.003 0.000 0.815 334 A HN 0.313 nan 8.150 nan 0.000 0.449 335 R N -1.441 119.048 120.500 -0.019 0.000 2.062 335 R HA -0.026 4.312 4.340 -0.004 0.000 0.231 335 R C 1.895 178.141 176.300 -0.090 0.000 1.136 335 R CA 1.367 57.482 56.100 0.026 0.000 0.948 335 R CB -0.511 29.901 30.300 0.188 0.000 0.845 335 R HN 0.479 nan 8.270 nan 0.000 0.430 336 I N 1.123 121.529 120.570 -0.274 0.000 3.083 336 I HA -0.137 4.030 4.170 -0.004 0.000 0.273 336 I C 1.504 177.293 176.117 -0.547 0.000 1.297 336 I CA 1.108 62.076 61.300 -0.553 0.000 1.452 336 I CB 0.043 37.444 38.000 -0.999 0.000 1.078 336 I HN 0.132 nan 8.210 nan 0.000 0.484 337 L N -1.170 119.825 121.223 -0.381 0.000 2.357 337 L HA 0.102 4.440 4.340 -0.004 0.000 0.211 337 L C 2.260 178.926 176.870 -0.339 0.000 1.075 337 L CA 0.388 55.018 54.840 -0.349 0.000 0.830 337 L CB -0.178 41.755 42.059 -0.209 0.000 0.996 337 L HN 0.015 nan 8.230 nan 0.000 0.467 338 R N -0.527 119.815 120.500 -0.263 0.000 2.279 338 R HA 0.127 4.464 4.340 -0.004 0.000 0.195 338 R C 0.023 176.210 176.300 -0.188 0.000 0.905 338 R CA 0.007 55.982 56.100 -0.209 0.000 1.044 338 R CB 0.527 30.744 30.300 -0.139 0.000 1.056 338 R HN 0.232 nan 8.270 nan 0.000 0.535 339 E N 0.760 120.853 120.200 -0.178 0.000 2.200 339 E HA 0.035 4.383 4.350 -0.004 0.000 0.283 339 E C 0.509 177.089 176.600 -0.032 0.000 1.015 339 E CA -0.215 56.158 56.400 -0.044 0.000 0.819 339 E CB 1.596 31.362 29.700 0.110 0.000 1.081 339 E HN 0.112 nan 8.360 nan 0.000 0.397 340 S N 2.594 118.315 115.700 0.036 0.000 2.383 340 S HA -0.195 4.272 4.470 -0.004 0.000 0.227 340 S C 0.692 175.421 174.600 0.215 0.000 1.026 340 S CA 0.906 59.165 58.200 0.098 0.000 0.981 340 S CB -0.126 63.112 63.200 0.063 0.000 0.818 340 S HN 0.667 nan 8.310 nan 0.000 0.472 341 H N -0.404 118.736 119.070 0.117 0.000 2.860 341 H HA 0.404 4.957 4.556 -0.004 0.000 0.312 341 H C -1.723 173.711 175.328 0.178 0.000 0.995 341 H CA -1.205 54.914 56.048 0.118 0.000 1.311 341 H CB 0.679 30.454 29.762 0.021 0.000 1.478 341 H HN 0.344 nan 8.280 nan 0.000 0.508 342 Y N 5.462 126.009 120.300 0.412 0.000 2.383 342 Y HA 0.280 4.828 4.550 -0.005 0.000 0.344 342 Y C -0.910 175.157 175.900 0.278 0.000 0.986 342 Y CA -0.534 57.746 58.100 0.301 0.000 1.175 342 Y CB 0.364 39.029 38.460 0.341 0.000 1.152 342 Y HN 0.460 nan 8.280 nan 0.000 0.511 343 K N 9.100 129.269 120.400 -0.384 0.000 2.307 343 K HA 0.367 4.684 4.320 -0.004 0.000 0.263 343 K C -2.499 173.732 176.600 -0.616 0.000 0.973 343 K CA -1.974 54.081 56.287 -0.387 0.000 0.846 343 K CB 1.256 33.611 32.500 -0.241 0.000 1.100 343 K HN 0.503 nan 8.250 nan 0.000 0.438 344 P HA 0.016 nan 4.420 nan 0.000 0.272 344 P C -0.426 176.792 177.300 -0.136 0.000 1.240 344 P CA -0.147 62.790 63.100 -0.271 0.000 0.791 344 P CB 0.248 31.935 31.700 -0.021 0.000 0.978 345 D N -0.603 119.769 120.400 -0.048 0.000 2.341 345 D HA 0.355 4.992 4.640 -0.004 0.000 0.245 345 D C 1.575 177.854 176.300 -0.035 0.000 1.106 345 D CA 0.302 54.283 54.000 -0.031 0.000 0.905 345 D CB -0.192 40.613 40.800 0.007 0.000 1.202 345 D HN 0.509 nan 8.370 nan 0.000 0.426 346 E N 0.764 120.942 120.200 -0.036 0.000 2.113 346 E HA -0.290 4.057 4.350 -0.004 0.000 0.210 346 E C 1.316 177.887 176.600 -0.048 0.000 1.040 346 E CA 2.009 58.386 56.400 -0.038 0.000 0.847 346 E CB -0.865 28.819 29.700 -0.027 0.000 0.755 346 E HN 0.792 nan 8.360 nan 0.000 0.459 347 N N 0.651 119.326 118.700 -0.041 0.000 2.451 347 N HA 0.105 4.843 4.740 -0.004 0.000 0.264 347 N C -0.875 174.585 175.510 -0.084 0.000 1.167 347 N CA 0.218 53.231 53.050 -0.062 0.000 0.898 347 N CB 0.454 38.923 38.487 -0.031 0.000 1.176 347 N HN 0.316 nan 8.380 nan 0.000 0.507 348 D N 1.306 121.659 120.400 -0.079 0.000 2.479 348 D HA 0.030 4.667 4.640 -0.004 0.000 0.218 348 D C 1.066 177.235 176.300 -0.219 0.000 1.131 348 D CA -0.607 53.350 54.000 -0.071 0.000 0.916 348 D CB 1.112 41.946 40.800 0.056 0.000 1.022 348 D HN 0.075 nan 8.370 nan 0.000 0.515 349 V N 1.579 121.219 119.914 -0.458 0.000 3.636 349 V HA 0.171 4.288 4.120 -0.004 0.000 0.279 349 V C 0.737 176.395 176.094 -0.725 0.000 1.263 349 V CA 0.333 62.242 62.300 -0.651 0.000 1.182 349 V CB -1.235 30.070 31.823 -0.863 0.000 0.955 349 V HN 0.222 nan 8.190 nan 0.000 0.443 350 F N 0.245 119.977 119.950 -0.362 0.000 2.490 350 F HA 0.412 4.936 4.527 -0.005 0.000 0.280 350 F C 1.267 176.751 175.800 -0.527 0.000 1.030 350 F CA -0.244 57.434 58.000 -0.538 0.000 1.367 350 F CB -0.256 38.225 39.000 -0.865 0.000 1.131 350 F HN 0.274 nan 8.300 nan 0.000 0.632 351 H N 0.670 119.744 119.070 0.007 0.000 2.458 351 H HA 0.548 5.101 4.556 -0.004 0.000 0.330 351 H C -0.410 175.025 175.328 0.177 0.000 1.111 351 H CA -0.624 55.444 56.048 0.034 0.000 1.245 351 H CB 1.184 30.940 29.762 -0.010 0.000 1.456 351 H HN -0.082 nan 8.280 nan 0.000 0.488 352 L N 1.413 122.841 121.223 0.343 0.000 2.375 352 L HA 0.236 4.573 4.340 -0.004 0.000 0.268 352 L C 0.807 177.888 176.870 0.351 0.000 1.058 352 L CA -0.738 54.246 54.840 0.240 0.000 0.803 352 L CB 1.079 43.222 42.059 0.140 0.000 1.212 352 L HN 0.654 nan 8.230 nan 0.000 0.451 353 E N 1.387 121.710 120.200 0.205 0.000 2.442 353 E HA -0.046 4.302 4.350 -0.004 0.000 0.262 353 E C -0.825 175.986 176.600 0.351 0.000 1.004 353 E CA 0.136 56.682 56.400 0.243 0.000 0.928 353 E CB 0.620 30.403 29.700 0.138 0.000 0.937 353 E HN 0.372 nan 8.360 nan 0.000 0.446 354 Q N 3.151 123.167 119.800 0.360 0.000 2.406 354 Q HA 0.215 4.552 4.340 -0.004 0.000 0.244 354 Q C -1.815 174.117 176.000 -0.114 0.000 0.884 354 Q CA -0.466 55.415 55.803 0.129 0.000 0.813 354 Q CB 0.998 29.746 28.738 0.016 0.000 1.368 354 Q HN 0.326 nan 8.270 nan 0.000 0.439 355 K N 3.091 123.269 120.400 -0.369 0.000 2.218 355 K HA 0.329 4.647 4.320 -0.004 0.000 0.276 355 K C -0.290 175.929 176.600 -0.635 0.000 1.022 355 K CA -0.141 55.760 56.287 -0.643 0.000 0.946 355 K CB 0.703 32.568 32.500 -1.058 0.000 1.000 355 K HN 0.587 nan 8.250 nan 0.000 0.468 356 F N 0.907 120.663 119.950 -0.323 0.000 2.706 356 F HA 0.093 4.617 4.527 -0.004 0.000 0.308 356 F C 0.148 175.972 175.800 0.040 0.000 1.095 356 F CA -0.272 57.675 58.000 -0.088 0.000 1.244 356 F CB 0.006 38.966 39.000 -0.066 0.000 1.063 356 F HN 0.643 nan 8.300 nan 0.000 0.582 357 Y N -0.517 119.838 120.300 0.092 0.000 2.836 357 Y HA -0.512 4.037 4.550 -0.003 0.000 0.470 357 Y C 2.351 178.288 175.900 0.061 0.000 1.156 357 Y CA 1.354 59.482 58.100 0.046 0.000 2.676 357 Y CB -1.892 36.573 38.460 0.008 0.000 1.184 357 Y HN 0.014 nan 8.280 nan 0.000 0.622 358 S N 0.427 116.282 115.700 0.258 0.000 2.501 358 S HA 0.167 4.634 4.470 -0.004 0.000 0.220 358 S C 0.513 175.181 174.600 0.112 0.000 0.997 358 S CA 0.425 58.708 58.200 0.137 0.000 0.919 358 S CB -0.033 63.222 63.200 0.092 0.000 0.778 358 S HN 0.314 nan 8.310 nan 0.000 0.523 359 I N 3.944 124.611 120.570 0.161 0.000 2.792 359 I HA 0.066 4.233 4.170 -0.004 0.000 0.284 359 I C 0.788 176.930 176.117 0.041 0.000 1.166 359 I CA 0.148 61.524 61.300 0.127 0.000 1.375 359 I CB -0.930 37.205 38.000 0.226 0.000 1.421 359 I HN 0.280 nan 8.210 nan 0.000 0.544 360 K N 4.350 124.752 120.400 0.004 0.000 2.285 360 K HA 0.297 4.614 4.320 -0.004 0.000 0.255 360 K C 0.383 176.920 176.600 -0.106 0.000 1.000 360 K CA -0.320 55.942 56.287 -0.042 0.000 0.887 360 K CB 0.455 32.936 32.500 -0.032 0.000 0.997 360 K HN 0.714 nan 8.250 nan 0.000 0.510 361 A N 0.816 123.554 122.820 -0.136 0.000 2.331 361 A HA 0.496 4.814 4.320 -0.004 0.000 0.283 361 A C -0.361 177.124 177.584 -0.165 0.000 1.142 361 A CA -0.496 51.423 52.037 -0.197 0.000 0.812 361 A CB 0.649 19.526 19.000 -0.206 0.000 1.074 361 A HN 0.684 nan 8.150 nan 0.000 0.497 362 A N 1.782 124.504 122.820 -0.164 0.000 2.331 362 A HA 0.587 4.905 4.320 -0.004 0.000 0.283 362 A C -0.481 177.077 177.584 -0.043 0.000 1.142 362 A CA -0.395 51.590 52.037 -0.087 0.000 0.812 362 A CB -0.026 18.921 19.000 -0.087 0.000 1.074 362 A HN 0.736 nan 8.150 nan 0.000 0.497 363 F N 3.828 123.730 119.950 -0.080 0.000 2.487 363 F HA 0.307 4.832 4.527 -0.004 0.000 0.364 363 F C -1.985 173.764 175.800 -0.086 0.000 1.126 363 F CA -2.082 55.880 58.000 -0.064 0.000 1.135 363 F CB 0.478 39.457 39.000 -0.035 0.000 1.127 363 F HN 0.298 nan 8.300 nan 0.000 0.559 364 P HA 0.076 nan 4.420 nan 0.000 0.268 364 P C -0.799 176.515 177.300 0.025 0.000 1.204 364 P CA 0.208 63.352 63.100 0.074 0.000 0.768 364 P CB 0.543 32.275 31.700 0.055 0.000 0.842 365 T N 1.897 116.391 114.554 -0.101 0.000 2.792 365 T HA 0.391 4.739 4.350 -0.004 0.000 0.280 365 T C -0.284 174.275 174.700 -0.235 0.000 0.990 365 T CA -0.401 61.573 62.100 -0.210 0.000 0.960 365 T CB 0.805 69.451 68.868 -0.370 0.000 0.939 365 T HN 0.108 nan 8.240 nan 0.000 0.439 366 S N 2.288 117.896 115.700 -0.153 0.000 2.449 366 S HA 0.759 5.226 4.470 -0.004 0.000 0.310 366 S C -0.665 173.888 174.600 -0.079 0.000 1.096 366 S CA -0.497 57.643 58.200 -0.100 0.000 1.095 366 S CB 0.735 63.903 63.200 -0.055 0.000 1.007 366 S HN 0.763 nan 8.310 nan 0.000 0.474 367 S N 3.052 118.731 115.700 -0.035 0.000 2.537 367 S HA 0.750 5.217 4.470 -0.004 0.000 0.271 367 S C -0.660 173.978 174.600 0.064 0.000 1.148 367 S CA 0.301 58.521 58.200 0.033 0.000 0.868 367 S CB 1.097 64.363 63.200 0.110 0.000 1.115 367 S HN 1.927 nan 8.310 nan 0.000 0.461 368 G N 1.292 110.122 108.800 0.050 0.000 2.992 368 G HA2 0.455 4.412 3.960 -0.004 0.000 0.677 368 G HA3 0.455 4.412 3.960 -0.004 0.000 0.677 368 G C 0.928 175.831 174.900 0.005 0.000 1.191 368 G CA 0.451 45.578 45.100 0.045 0.000 1.178 368 G HN 2.279 nan 8.290 nan 0.000 0.506 369 G N -0.139 108.655 108.800 -0.011 0.000 2.160 369 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.244 369 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.244 369 G C 0.440 175.291 174.900 -0.081 0.000 1.022 369 G CA 0.561 45.644 45.100 -0.028 0.000 0.741 369 G HN 1.486 nan 8.290 nan 0.000 0.508 370 L N 0.809 121.956 121.223 -0.126 0.000 2.289 370 L HA 0.710 5.047 4.340 -0.004 0.000 0.285 370 L C 0.732 177.426 176.870 -0.292 0.000 1.049 370 L CA -1.060 53.641 54.840 -0.232 0.000 0.804 370 L CB 1.009 42.973 42.059 -0.158 0.000 1.195 370 L HN 0.542 nan 8.230 nan 0.000 0.428 371 H N 0.867 119.738 119.070 -0.331 0.000 2.907 371 H HA 0.436 4.989 4.556 -0.004 0.000 0.361 371 H C -2.495 172.720 175.328 -0.189 0.000 1.194 371 H CA -2.329 53.457 56.048 -0.437 0.000 1.152 371 H CB 0.582 29.834 29.762 -0.850 0.000 1.867 371 H HN 0.151 nan 8.280 nan 0.000 0.561 372 P HA -0.072 nan 4.420 nan 0.000 0.220 372 P C 1.135 178.472 177.300 0.062 0.000 1.144 372 P CA 2.055 65.165 63.100 0.017 0.000 0.800 372 P CB -0.017 31.746 31.700 0.106 0.000 0.772 373 G N -0.645 108.275 108.800 0.200 0.000 3.284 373 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.236 373 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.236 373 G C 0.637 175.615 174.900 0.129 0.000 1.158 373 G CA -0.034 45.203 45.100 0.228 0.000 0.774 373 G HN 0.338 nan 8.290 nan 0.000 0.545 374 N N 0.020 118.572 118.700 -0.247 0.000 2.193 374 N HA -0.003 4.735 4.740 -0.004 0.000 0.236 374 N C 1.251 176.636 175.510 -0.208 0.000 1.347 374 N CA -0.103 52.794 53.050 -0.254 0.000 0.812 374 N CB -0.714 37.486 38.487 -0.478 0.000 1.297 374 N HN 0.409 nan 8.380 nan 0.000 0.499 375 I N -3.670 116.800 120.570 -0.166 0.000 3.427 375 I HA 0.175 4.342 4.170 -0.004 0.000 0.288 375 I C 2.286 178.355 176.117 -0.081 0.000 1.249 375 I CA 0.642 61.866 61.300 -0.127 0.000 1.421 375 I CB -0.615 37.305 38.000 -0.135 0.000 1.086 375 I HN 0.073 nan 8.210 nan 0.000 0.448 376 Q N 3.053 122.817 119.800 -0.060 0.000 2.045 376 Q HA -0.140 4.198 4.340 -0.004 0.000 0.206 376 Q C 0.166 176.140 176.000 -0.043 0.000 0.991 376 Q CA 2.544 58.319 55.803 -0.046 0.000 0.851 376 Q CB -2.970 25.750 28.738 -0.031 0.000 0.911 376 Q HN 0.544 nan 8.270 nan 0.000 0.418 377 P HA -0.112 nan 4.420 nan 0.000 0.218 377 P C 1.500 178.782 177.300 -0.031 0.000 1.148 377 P CA 1.495 64.574 63.100 -0.034 0.000 0.822 377 P CB -0.217 31.464 31.700 -0.032 0.000 0.784 378 V N 0.470 120.360 119.914 -0.041 0.000 2.295 378 V HA -0.209 3.909 4.120 -0.004 0.000 0.246 378 V C 2.672 178.752 176.094 -0.024 0.000 1.049 378 V CA 1.589 63.868 62.300 -0.034 0.000 1.024 378 V CB -1.028 30.766 31.823 -0.048 0.000 0.648 378 V HN 0.006 nan 8.190 nan 0.000 0.447 379 I N 0.762 121.315 120.570 -0.029 0.000 2.493 379 I HA -0.224 3.943 4.170 -0.004 0.000 0.254 379 I C 2.586 178.695 176.117 -0.013 0.000 1.160 379 I CA 1.814 63.102 61.300 -0.020 0.000 1.445 379 I CB -0.348 37.634 38.000 -0.031 0.000 1.086 379 I HN 0.574 nan 8.210 nan 0.000 0.433 380 E N 1.510 121.700 120.200 -0.017 0.000 2.299 380 E HA -0.049 4.298 4.350 -0.004 0.000 0.193 380 E C 1.969 178.567 176.600 -0.005 0.000 0.998 380 E CA 0.905 57.298 56.400 -0.012 0.000 0.851 380 E CB 0.002 29.692 29.700 -0.016 0.000 0.795 380 E HN 0.386 nan 8.360 nan 0.000 0.492 381 A N 0.885 123.703 122.820 -0.004 0.000 2.147 381 A HA 0.239 4.556 4.320 -0.004 0.000 0.211 381 A C 1.873 179.462 177.584 0.009 0.000 1.160 381 A CA 0.170 52.209 52.037 0.003 0.000 0.781 381 A CB 0.064 19.065 19.000 0.001 0.000 0.842 381 A HN 0.271 nan 8.150 nan 0.000 0.475 382 L N -2.291 118.937 121.223 0.008 0.000 2.840 382 L HA 0.405 4.742 4.340 -0.004 0.000 0.249 382 L C 1.130 178.012 176.870 0.020 0.000 1.119 382 L CA 0.308 55.157 54.840 0.015 0.000 0.930 382 L CB 0.144 42.212 42.059 0.015 0.000 1.295 382 L HN 0.522 nan 8.230 nan 0.000 0.534 383 G N 1.134 109.944 108.800 0.015 0.000 2.698 383 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.225 383 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.225 383 G C 0.479 175.398 174.900 0.031 0.000 1.345 383 G CA -0.011 45.100 45.100 0.018 0.000 0.871 383 G HN 0.158 nan 8.290 nan 0.000 0.540 384 T N -2.968 111.608 114.554 0.037 0.000 3.081 384 T HA 0.250 4.597 4.350 -0.004 0.000 0.250 384 T C 0.628 175.399 174.700 0.118 0.000 1.100 384 T CA 1.302 63.436 62.100 0.056 0.000 1.038 384 T CB 0.262 69.154 68.868 0.039 0.000 0.962 384 T HN 0.405 nan 8.240 nan 0.000 0.516 385 D N 2.685 123.155 120.400 0.117 0.000 2.558 385 D HA 0.419 5.057 4.640 -0.004 0.000 0.221 385 D C 0.073 176.602 176.300 0.381 0.000 1.143 385 D CA -0.188 53.929 54.000 0.194 0.000 1.010 385 D CB -0.242 40.553 40.800 -0.010 0.000 1.068 385 D HN 0.721 nan 8.370 nan 0.000 0.511 386 I N -2.994 117.871 120.570 0.491 0.000 3.181 386 I HA 0.529 4.697 4.170 -0.004 0.000 0.311 386 I C -1.104 174.964 176.117 -0.083 0.000 1.287 386 I CA -1.241 60.233 61.300 0.290 0.000 0.958 386 I CB 1.970 40.035 38.000 0.108 0.000 1.294 386 I HN -0.344 nan 8.210 nan 0.000 0.467 387 V N 3.605 123.370 119.914 -0.248 0.000 2.417 387 V HA 0.481 4.598 4.120 -0.004 0.000 0.291 387 V C -0.116 175.939 176.094 -0.065 0.000 1.024 387 V CA -0.434 61.709 62.300 -0.260 0.000 0.861 387 V CB 1.478 33.092 31.823 -0.349 0.000 0.985 387 V HN 0.454 nan 8.190 nan 0.000 0.436 388 L N 4.620 125.857 121.223 0.023 0.000 2.295 388 L HA 0.555 4.892 4.340 -0.004 0.000 0.285 388 L C -0.020 176.923 176.870 0.121 0.000 1.035 388 L CA -0.225 54.645 54.840 0.049 0.000 0.806 388 L CB 1.477 43.560 42.059 0.040 0.000 1.214 388 L HN 0.525 nan 8.230 nan 0.000 0.426 389 Q N 4.267 124.117 119.800 0.083 0.000 2.368 389 Q HA 0.407 4.744 4.340 -0.004 0.000 0.263 389 Q C -1.683 174.355 176.000 0.062 0.000 1.009 389 Q CA -0.738 55.120 55.803 0.092 0.000 0.818 389 Q CB 1.698 30.524 28.738 0.146 0.000 1.239 389 Q HN 0.446 nan 8.270 nan 0.000 0.464 390 L N 4.091 125.361 121.223 0.079 0.000 2.324 390 L HA 0.465 4.803 4.340 -0.004 0.000 0.274 390 L C 0.900 177.787 176.870 0.028 0.000 1.012 390 L CA -0.048 54.827 54.840 0.058 0.000 0.859 390 L CB 1.711 43.825 42.059 0.092 0.000 1.224 390 L HN 0.775 nan 8.230 nan 0.000 0.429 391 G N 1.585 110.389 108.800 0.006 0.000 2.670 391 G HA2 0.087 4.045 3.960 -0.004 0.000 0.219 391 G HA3 0.087 4.045 3.960 -0.004 0.000 0.219 391 G C 1.297 176.202 174.900 0.009 0.000 1.342 391 G CA 0.570 45.672 45.100 0.004 0.000 0.902 391 G HN 0.674 nan 8.290 nan 0.000 0.553 392 G N 0.708 109.513 108.800 0.008 0.000 2.469 392 G HA2 0.011 3.969 3.960 -0.004 0.000 0.220 392 G HA3 0.011 3.969 3.960 -0.004 0.000 0.220 392 G C 1.679 176.571 174.900 -0.014 0.000 1.136 392 G CA 1.443 46.559 45.100 0.028 0.000 0.759 392 G HN 0.743 nan 8.290 nan 0.000 0.562 393 G N -0.918 107.780 108.800 -0.170 0.000 2.708 393 G HA2 0.142 4.100 3.960 -0.004 0.000 0.210 393 G HA3 0.142 4.100 3.960 -0.004 0.000 0.210 393 G C 1.443 176.275 174.900 -0.114 0.000 1.141 393 G CA 1.533 46.379 45.100 -0.424 0.000 0.788 393 G HN 0.423 nan 8.290 nan 0.000 0.531 394 T N 0.004 114.590 114.554 0.052 0.000 3.058 394 T HA 0.114 4.461 4.350 -0.004 0.000 0.247 394 T C 2.037 176.842 174.700 0.175 0.000 0.987 394 T CA -0.101 62.080 62.100 0.134 0.000 1.062 394 T CB 0.058 68.998 68.868 0.119 0.000 1.048 394 T HN 0.060 nan 8.240 nan 0.000 0.468 395 L N 1.436 122.738 121.223 0.133 0.000 2.313 395 L HA 0.278 4.615 4.340 -0.004 0.000 0.214 395 L C 2.369 179.350 176.870 0.185 0.000 1.119 395 L CA 1.062 55.971 54.840 0.116 0.000 0.809 395 L CB -0.496 41.594 42.059 0.053 0.000 0.933 395 L HN 0.360 nan 8.230 nan 0.000 0.449 396 G N -2.600 106.388 108.800 0.312 0.000 3.088 396 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.212 396 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.212 396 G C 0.563 175.632 174.900 0.281 0.000 1.173 396 G CA -0.267 45.050 45.100 0.361 0.000 0.779 396 G HN 0.298 nan 8.290 nan 0.000 0.540 397 H N 1.122 120.334 119.070 0.237 0.000 2.815 397 H HA 0.078 4.631 4.556 -0.004 0.000 0.350 397 H C -1.350 173.939 175.328 -0.065 0.000 1.080 397 H CA -1.090 54.996 56.048 0.063 0.000 1.433 397 H CB 1.961 31.803 29.762 0.133 0.000 1.432 397 H HN -0.045 nan 8.280 nan 0.000 0.592 398 P HA -0.122 nan 4.420 nan 0.000 0.216 398 P C 0.520 177.760 177.300 -0.099 0.000 1.150 398 P CA 1.223 64.110 63.100 -0.355 0.000 0.837 398 P CB 0.341 31.753 31.700 -0.480 0.000 0.786 399 D N -1.411 119.060 120.400 0.118 0.000 2.340 399 D HA 0.248 4.886 4.640 -0.004 0.000 0.220 399 D C 1.135 177.529 176.300 0.156 0.000 1.039 399 D CA 0.818 54.925 54.000 0.180 0.000 0.866 399 D CB -0.116 40.828 40.800 0.241 0.000 0.913 399 D HN 0.129 nan 8.370 nan 0.000 0.523 400 G N 0.753 109.664 108.800 0.184 0.000 2.662 400 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.686 400 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.686 400 G C -2.138 172.817 174.900 0.092 0.000 1.271 400 G CA -0.797 44.365 45.100 0.104 0.000 0.816 400 G HN -0.156 nan 8.290 nan 0.000 0.608 401 P HA -0.158 nan 4.420 nan 0.000 0.215 401 P C 2.382 179.666 177.300 -0.025 0.000 1.163 401 P CA 3.326 66.438 63.100 0.020 0.000 0.894 401 P CB -0.066 31.628 31.700 -0.010 0.000 0.791 402 A N -0.193 122.605 122.820 -0.037 0.000 1.892 402 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 402 A C 2.346 179.880 177.584 -0.084 0.000 1.188 402 A CA 2.571 54.572 52.037 -0.060 0.000 0.631 402 A CB -1.681 17.290 19.000 -0.048 0.000 0.822 402 A HN 0.234 nan 8.150 nan 0.000 0.447 403 A N -0.873 121.891 122.820 -0.093 0.000 2.014 403 A HA 0.229 4.546 4.320 -0.004 0.000 0.218 403 A C 2.303 179.611 177.584 -0.460 0.000 1.163 403 A CA 1.641 53.561 52.037 -0.195 0.000 0.652 403 A CB -1.098 17.846 19.000 -0.094 0.000 0.808 403 A HN 0.703 nan 8.150 nan 0.000 0.449 404 G N -0.359 108.238 108.800 -0.338 0.000 2.402 404 G HA2 0.056 4.013 3.960 -0.004 0.000 0.216 404 G HA3 0.056 4.013 3.960 -0.004 0.000 0.216 404 G C 1.728 176.556 174.900 -0.119 0.000 1.162 404 G CA 1.208 46.152 45.100 -0.260 0.000 0.777 404 G HN 0.701 nan 8.290 nan 0.000 0.539 405 A N 0.928 123.721 122.820 -0.045 0.000 1.877 405 A HA -0.012 4.305 4.320 -0.004 0.000 0.216 405 A C 2.421 179.988 177.584 -0.029 0.000 1.186 405 A CA 1.589 53.662 52.037 0.060 0.000 0.620 405 A CB -0.414 18.608 19.000 0.037 0.000 0.822 405 A HN 0.333 nan 8.150 nan 0.000 0.443 406 R N -0.543 119.906 120.500 -0.085 0.000 2.105 406 R HA -0.117 4.221 4.340 -0.004 0.000 0.239 406 R C 2.468 178.702 176.300 -0.109 0.000 1.135 406 R CA 1.149 57.197 56.100 -0.087 0.000 0.967 406 R CB -0.479 29.774 30.300 -0.079 0.000 0.861 406 R HN 0.544 nan 8.270 nan 0.000 0.442 407 A N 0.756 123.483 122.820 -0.154 0.000 1.845 407 A HA -0.133 4.185 4.320 -0.004 0.000 0.215 407 A C 2.369 179.873 177.584 -0.134 0.000 1.195 407 A CA 1.570 53.543 52.037 -0.106 0.000 0.616 407 A CB -0.742 18.201 19.000 -0.095 0.000 0.832 407 A HN 0.109 nan 8.150 nan 0.000 0.443 408 V N 0.491 120.264 119.914 -0.234 0.000 2.324 408 V HA -0.278 3.839 4.120 -0.004 0.000 0.250 408 V C 2.639 178.482 176.094 -0.419 0.000 1.060 408 V CA 2.174 64.213 62.300 -0.435 0.000 1.042 408 V CB -0.905 30.341 31.823 -0.962 0.000 0.650 408 V HN 0.445 nan 8.190 nan 0.000 0.450 409 R N -0.231 120.069 120.500 -0.333 0.000 2.237 409 R HA -0.086 4.251 4.340 -0.004 0.000 0.219 409 R C 2.182 178.382 176.300 -0.166 0.000 1.080 409 R CA 0.962 56.939 56.100 -0.206 0.000 0.995 409 R CB -0.428 29.815 30.300 -0.095 0.000 0.875 409 R HN 0.662 nan 8.270 nan 0.000 0.462 410 Q N -0.318 119.390 119.800 -0.154 0.000 2.062 410 Q HA 0.058 4.395 4.340 -0.004 0.000 0.196 410 Q C 2.177 178.049 176.000 -0.213 0.000 0.967 410 Q CA 1.223 56.942 55.803 -0.140 0.000 0.832 410 Q CB -0.107 28.589 28.738 -0.070 0.000 0.899 410 Q HN 0.282 nan 8.270 nan 0.000 0.442 411 A N 1.233 123.958 122.820 -0.159 0.000 1.883 411 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 411 A C 2.058 179.503 177.584 -0.231 0.000 1.186 411 A CA 1.396 53.336 52.037 -0.162 0.000 0.624 411 A CB -0.830 18.110 19.000 -0.100 0.000 0.822 411 A HN 0.319 nan 8.150 nan 0.000 0.444 412 I N -0.227 120.213 120.570 -0.216 0.000 2.208 412 I HA -0.264 3.903 4.170 -0.004 0.000 0.245 412 I C 1.832 177.821 176.117 -0.213 0.000 1.097 412 I CA 1.677 62.864 61.300 -0.188 0.000 1.363 412 I CB -0.565 37.337 38.000 -0.163 0.000 1.051 412 I HN 0.228 nan 8.210 nan 0.000 0.413 413 D N 0.855 121.102 120.400 -0.254 0.000 2.221 413 D HA -0.138 4.500 4.640 -0.004 0.000 0.204 413 D C 2.126 178.127 176.300 -0.499 0.000 0.982 413 D CA 1.346 55.175 54.000 -0.285 0.000 0.857 413 D CB -0.047 40.619 40.800 -0.224 0.000 0.934 413 D HN 0.388 nan 8.370 nan 0.000 0.475 414 A N 0.190 122.588 122.820 -0.705 0.000 1.855 414 A HA -0.030 4.287 4.320 -0.004 0.000 0.213 414 A C 2.274 179.648 177.584 -0.350 0.000 1.195 414 A CA 0.567 52.111 52.037 -0.823 0.000 0.610 414 A CB -0.521 18.024 19.000 -0.759 0.000 0.837 414 A HN 0.154 nan 8.150 nan 0.000 0.444 415 I N -0.285 120.143 120.570 -0.236 0.000 2.179 415 I HA -0.250 3.917 4.170 -0.004 0.000 0.242 415 I C 2.254 178.306 176.117 -0.108 0.000 1.088 415 I CA 1.112 62.332 61.300 -0.134 0.000 1.357 415 I CB -0.423 37.516 38.000 -0.102 0.000 1.051 415 I HN 0.252 nan 8.210 nan 0.000 0.409 416 M N -0.086 119.444 119.600 -0.117 0.000 2.530 416 M HA -0.210 4.267 4.480 -0.004 0.000 0.261 416 M C 1.680 177.938 176.300 -0.071 0.000 1.067 416 M CA 1.475 56.728 55.300 -0.079 0.000 1.071 416 M CB -0.946 31.610 32.600 -0.073 0.000 1.405 416 M HN 0.391 nan 8.290 nan 0.000 0.478 417 Q N -1.092 118.648 119.800 -0.100 0.000 2.135 417 Q HA 0.275 4.613 4.340 -0.004 0.000 0.222 417 Q C 1.096 177.071 176.000 -0.041 0.000 0.808 417 Q CA 0.427 56.191 55.803 -0.065 0.000 1.049 417 Q CB 0.446 29.135 28.738 -0.081 0.000 1.168 417 Q HN 0.546 nan 8.270 nan 0.000 0.483 418 G N 1.353 110.126 108.800 -0.045 0.000 2.623 418 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.241 418 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.241 418 G C 0.382 175.276 174.900 -0.011 0.000 1.114 418 G CA 0.617 45.703 45.100 -0.022 0.000 0.682 418 G HN 0.477 nan 8.290 nan 0.000 0.524 419 I N 3.691 124.262 120.570 0.002 0.000 2.919 419 I HA 0.080 4.247 4.170 -0.004 0.000 0.299 419 I C -1.410 174.732 176.117 0.041 0.000 1.221 419 I CA -0.997 60.337 61.300 0.057 0.000 1.424 419 I CB 0.231 38.327 38.000 0.160 0.000 1.358 419 I HN 0.068 nan 8.210 nan 0.000 0.551 420 P HA 0.013 nan 4.420 nan 0.000 0.270 420 P C 1.078 178.446 177.300 0.113 0.000 1.223 420 P CA -0.159 62.977 63.100 0.060 0.000 0.785 420 P CB 0.541 32.273 31.700 0.054 0.000 0.923 421 L N 1.815 123.106 121.223 0.114 0.000 1.955 421 L HA -0.243 4.094 4.340 -0.004 0.000 0.213 421 L C 2.011 179.006 176.870 0.207 0.000 1.072 421 L CA 2.731 57.677 54.840 0.177 0.000 0.755 421 L CB -2.300 39.905 42.059 0.242 0.000 0.888 421 L HN 0.357 nan 8.230 nan 0.000 0.432 422 D N -0.263 120.246 120.400 0.181 0.000 2.126 422 D HA -0.192 4.445 4.640 -0.004 0.000 0.190 422 D C 2.279 178.657 176.300 0.130 0.000 1.001 422 D CA 2.298 56.388 54.000 0.149 0.000 0.841 422 D CB -0.696 40.178 40.800 0.123 0.000 0.949 422 D HN 0.755 nan 8.370 nan 0.000 0.446 423 E N 0.461 120.738 120.200 0.128 0.000 2.038 423 E HA -0.245 4.103 4.350 -0.004 0.000 0.195 423 E C 2.060 178.748 176.600 0.147 0.000 1.000 423 E CA 1.440 57.907 56.400 0.113 0.000 0.803 423 E CB -1.498 28.267 29.700 0.108 0.000 0.750 423 E HN 0.504 nan 8.360 nan 0.000 0.448 424 Y N 0.827 121.188 120.300 0.103 0.000 2.224 424 Y HA 0.027 4.574 4.550 -0.004 0.000 0.289 424 Y C 2.809 178.872 175.900 0.273 0.000 1.146 424 Y CA 1.547 59.761 58.100 0.190 0.000 1.182 424 Y CB -0.473 38.087 38.460 0.167 0.000 0.983 424 Y HN 0.318 nan 8.280 nan 0.000 0.524 425 A N 0.479 123.468 122.820 0.282 0.000 1.933 425 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 425 A C 2.171 179.780 177.584 0.042 0.000 1.175 425 A CA 2.185 54.336 52.037 0.189 0.000 0.628 425 A CB -1.308 17.787 19.000 0.158 0.000 0.814 425 A HN 0.405 nan 8.150 nan 0.000 0.444 426 K N 0.002 120.406 120.400 0.006 0.000 2.675 426 K HA 0.042 4.360 4.320 -0.004 0.000 0.194 426 K C 1.099 177.611 176.600 -0.147 0.000 1.029 426 K CA 1.813 58.071 56.287 -0.049 0.000 0.980 426 K CB -1.461 31.023 32.500 -0.027 0.000 0.803 426 K HN 0.962 nan 8.250 nan 0.000 0.493 427 T N -4.856 109.529 114.554 -0.282 0.000 3.252 427 T HA 0.216 4.563 4.350 -0.004 0.000 0.295 427 T C -0.231 174.041 174.700 -0.714 0.000 0.897 427 T CA -0.280 61.518 62.100 -0.504 0.000 0.905 427 T CB -0.315 68.159 68.868 -0.657 0.000 1.202 427 T HN 0.575 nan 8.240 nan 0.000 0.592 428 H N 0.704 119.687 119.070 -0.144 0.000 2.970 428 H HA 0.678 5.231 4.556 -0.004 0.000 0.315 428 H C 1.201 176.522 175.328 -0.012 0.000 0.992 428 H CA -0.354 55.645 56.048 -0.083 0.000 1.363 428 H CB 1.646 31.367 29.762 -0.068 0.000 1.532 428 H HN 0.144 nan 8.280 nan 0.000 0.514 429 K N 2.456 122.901 120.400 0.076 0.000 1.977 429 K HA -0.216 4.102 4.320 -0.004 0.000 0.218 429 K C 1.729 178.398 176.600 0.114 0.000 1.051 429 K CA 2.181 58.508 56.287 0.065 0.000 0.953 429 K CB -0.647 31.877 32.500 0.040 0.000 0.727 429 K HN 0.661 nan 8.250 nan 0.000 0.445 430 E N 0.391 120.661 120.200 0.118 0.000 2.086 430 E HA -0.222 4.125 4.350 -0.004 0.000 0.205 430 E C 1.998 178.742 176.600 0.241 0.000 1.027 430 E CA 1.532 58.020 56.400 0.146 0.000 0.830 430 E CB -0.544 29.138 29.700 -0.030 0.000 0.751 430 E HN 0.431 nan 8.360 nan 0.000 0.456 431 L N 0.502 121.826 121.223 0.169 0.000 1.989 431 L HA -0.194 4.143 4.340 -0.004 0.000 0.211 431 L C 2.105 179.076 176.870 0.168 0.000 1.071 431 L CA 2.361 57.308 54.840 0.178 0.000 0.749 431 L CB -1.106 41.065 42.059 0.187 0.000 0.890 431 L HN 0.146 nan 8.230 nan 0.000 0.431 432 A N -0.145 122.756 122.820 0.135 0.000 1.859 432 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 432 A C 2.283 179.890 177.584 0.039 0.000 1.198 432 A CA 2.194 54.278 52.037 0.077 0.000 0.629 432 A CB -0.668 18.363 19.000 0.051 0.000 0.830 432 A HN 0.524 nan 8.150 nan 0.000 0.446 433 R N -0.227 120.301 120.500 0.046 0.000 2.113 433 R HA -0.199 4.138 4.340 -0.004 0.000 0.244 433 R C 2.396 178.590 176.300 -0.177 0.000 1.142 433 R CA 1.650 57.704 56.100 -0.076 0.000 0.953 433 R CB -1.502 28.760 30.300 -0.062 0.000 0.860 433 R HN 0.574 nan 8.270 nan 0.000 0.438 434 A N 1.655 124.504 122.820 0.047 0.000 1.845 434 A HA -0.110 4.207 4.320 -0.004 0.000 0.215 434 A C 2.517 180.144 177.584 0.073 0.000 1.195 434 A CA 1.286 53.400 52.037 0.127 0.000 0.616 434 A CB -0.749 18.524 19.000 0.454 0.000 0.832 434 A HN 0.208 nan 8.150 nan 0.000 0.443 435 L N -0.611 120.657 121.223 0.075 0.000 2.081 435 L HA -0.237 4.100 4.340 -0.004 0.000 0.212 435 L C 3.145 179.963 176.870 -0.087 0.000 1.080 435 L CA 1.757 56.588 54.840 -0.015 0.000 0.754 435 L CB -0.972 41.073 42.059 -0.024 0.000 0.893 435 L HN 0.660 nan 8.230 nan 0.000 0.433 436 E N 0.855 120.990 120.200 -0.107 0.000 2.085 436 E HA -0.312 4.036 4.350 -0.004 0.000 0.194 436 E C 2.185 178.649 176.600 -0.227 0.000 0.994 436 E CA 1.900 58.212 56.400 -0.146 0.000 0.801 436 E CB -0.454 29.157 29.700 -0.148 0.000 0.743 436 E HN 0.559 nan 8.360 nan 0.000 0.453 437 K N -1.876 118.297 120.400 -0.378 0.000 2.076 437 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 437 K C 1.892 178.155 176.600 -0.562 0.000 1.051 437 K CA 1.153 57.080 56.287 -0.600 0.000 0.949 437 K CB -0.046 31.821 32.500 -1.055 0.000 0.726 437 K HN 0.578 nan 8.250 nan 0.000 0.443 438 W N 0.115 121.269 121.300 -0.244 0.000 2.842 438 W HA 0.245 4.902 4.660 -0.004 0.000 0.267 438 W C 1.362 177.710 176.519 -0.284 0.000 1.219 438 W CA 0.624 57.739 57.345 -0.383 0.000 1.458 438 W CB -0.243 28.707 29.460 -0.849 0.000 1.006 438 W HN 0.464 nan 8.180 nan 0.000 0.603 439 G N 1.721 110.496 108.800 -0.042 0.000 2.677 439 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.321 439 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.321 439 G C 0.414 175.096 174.900 -0.362 0.000 1.181 439 G CA 1.270 46.247 45.100 -0.206 0.000 0.965 439 G HN 0.460 nan 8.290 nan 0.000 0.548 440 H N -0.589 118.620 119.070 0.231 0.000 2.904 440 H HA 0.437 4.991 4.556 -0.004 0.000 0.242 440 H C 0.708 176.188 175.328 0.254 0.000 1.193 440 H CA 0.320 56.525 56.048 0.262 0.000 0.946 440 H CB -0.084 29.758 29.762 0.132 0.000 2.135 440 H HN 0.576 nan 8.280 nan 0.000 0.652 441 V N 2.017 122.134 119.914 0.338 0.000 2.963 441 V HA 0.102 4.220 4.120 -0.004 0.000 0.306 441 V C 0.264 176.531 176.094 0.290 0.000 1.077 441 V CA 0.557 63.002 62.300 0.243 0.000 1.124 441 V CB 1.249 33.165 31.823 0.155 0.000 0.987 441 V HN 0.308 nan 8.190 nan 0.000 0.487 442 T N 8.421 123.077 114.554 0.169 0.000 3.016 442 T HA 0.381 4.729 4.350 -0.004 0.000 0.335 442 T C -2.484 172.276 174.700 0.100 0.000 1.176 442 T CA -0.692 61.480 62.100 0.120 0.000 0.987 442 T CB 0.616 69.527 68.868 0.072 0.000 1.073 442 T HN 0.724 nan 8.240 nan 0.000 0.547 443 P HA 0.119 nan 4.420 nan 0.000 0.264 443 P C -0.573 176.761 177.300 0.057 0.000 1.173 443 P CA 0.120 63.267 63.100 0.079 0.000 0.761 443 P CB 0.541 32.279 31.700 0.063 0.000 0.794 444 V N 0.000 119.945 119.914 0.051 0.000 2.409 444 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 444 V CA 0.000 62.324 62.300 0.040 0.000 1.235 444 V CB 0.000 31.846 31.823 0.038 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556