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 3g79_1_B DATA FIRST_RESID 4 DATA SEQUENCE SMSKLEKLLK ERGPIKKIGV LGMGYVGIPA AVLFADAPCF EKVLGFQRNS DATA SEQUENCE KSSGYKIEML NRGESPLKGE EPGLEELIGK VVKAGKFECT PDFSRISELD DATA SEQUENCE AVTLAIQTPF ANPKDLEPDF SALIDGIRNV GKYLKPGMLV VLESTITPGT DATA SEQUENCE TEGMAKQILE EESGLKAGED FALAHAPERV MVGRLLKNIR EHDRIVGGID DATA SEQUENCE EASTKRAVEL YSPVLTVGQV IPMSATAAEV TKTAENTFRD LQIAAINQLA DATA SEQUENCE LYCEAMGINV YDVRTGVDSL KGEGITRAVL WPGAGVGGHC LTKDTYHLER DATA SEQUENCE GVKIGRGELD YPEGADSIYV LARKVNDFMP AHMYNLTVAA LERLGKKMDG DATA SEQUENCE SKVAMLGWAF IKDSDDARNT PSEPYRDLCL KAGASVMVHD PYVVNYPGVE DATA SEQUENCE ISDNLEEVVR NADAIVVLAG HSAYSSLKAD WAKKVSAKAN PVIIDGRNVI DATA SEQUENCE EPDEFIGKGF VYKGIGREGH HHHHH 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 M N 3.251 122.851 119.600 0.000 0.000 2.233 5 M HA 0.408 4.920 4.480 0.054 0.000 0.355 5 M C 0.799 177.098 176.300 -0.002 0.000 1.191 5 M CA -0.349 54.951 55.300 -0.000 0.000 1.101 5 M CB 1.678 34.279 32.600 0.002 0.000 1.592 5 M HN 0.996 nan 8.290 nan 0.000 0.461 6 S N 3.022 118.720 115.700 -0.005 0.000 2.600 6 S HA 0.137 4.639 4.470 0.054 0.000 0.265 6 S C 0.984 175.579 174.600 -0.008 0.000 1.325 6 S CA -0.416 57.779 58.200 -0.009 0.000 1.002 6 S CB 1.010 64.202 63.200 -0.013 0.000 0.921 6 S HN 0.865 nan 8.310 nan 0.000 0.554 7 K N -0.332 120.061 120.400 -0.011 0.000 2.063 7 K HA -0.139 4.214 4.320 0.054 0.000 0.208 7 K C 1.926 178.522 176.600 -0.007 0.000 1.048 7 K CA 1.476 57.758 56.287 -0.009 0.000 0.928 7 K CB -0.437 32.056 32.500 -0.013 0.000 0.713 7 K HN 0.635 nan 8.250 nan 0.000 0.442 8 L N 1.899 123.113 121.223 -0.015 0.000 2.027 8 L HA -0.149 4.223 4.340 0.054 0.000 0.206 8 L C 1.833 178.705 176.870 0.003 0.000 1.074 8 L CA 1.764 56.598 54.840 -0.010 0.000 0.745 8 L CB -0.363 41.679 42.059 -0.029 0.000 0.898 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 E N -0.413 119.787 120.200 0.001 0.000 2.058 9 E HA -0.286 4.096 4.350 0.054 0.000 0.194 9 E C 2.144 178.749 176.600 0.009 0.000 0.997 9 E CA 1.590 57.994 56.400 0.006 0.000 0.801 9 E CB -0.163 29.539 29.700 0.004 0.000 0.746 9 E HN 0.482 nan 8.360 nan 0.000 0.450 10 K N 0.794 121.198 120.400 0.007 0.000 1.987 10 K HA -0.183 4.170 4.320 0.054 0.000 0.216 10 K C 2.242 178.849 176.600 0.012 0.000 1.051 10 K CA 1.360 57.652 56.287 0.008 0.000 0.942 10 K CB -0.332 32.172 32.500 0.007 0.000 0.722 10 K HN 0.046 nan 8.250 nan 0.000 0.444 11 L N 0.828 122.059 121.223 0.015 0.000 2.081 11 L HA -0.253 4.120 4.340 0.054 0.000 0.212 11 L C 2.293 179.176 176.870 0.022 0.000 1.080 11 L CA 1.214 56.067 54.840 0.021 0.000 0.754 11 L CB -0.318 41.758 42.059 0.028 0.000 0.893 11 L HN 0.236 nan 8.230 nan 0.000 0.433 12 L N -1.195 120.041 121.223 0.022 0.000 2.131 12 L HA -0.126 4.246 4.340 0.054 0.000 0.206 12 L C 2.544 179.426 176.870 0.020 0.000 1.087 12 L CA 0.687 55.541 54.840 0.023 0.000 0.767 12 L CB -0.376 41.698 42.059 0.025 0.000 0.917 12 L HN 0.115 nan 8.230 nan 0.000 0.441 13 K N 0.344 120.755 120.400 0.017 0.000 2.217 13 K HA -0.094 4.258 4.320 0.054 0.000 0.202 13 K C 1.838 178.446 176.600 0.014 0.000 1.051 13 K CA 0.944 57.240 56.287 0.015 0.000 0.952 13 K CB -0.112 32.396 32.500 0.013 0.000 0.736 13 K HN 0.367 nan 8.250 nan 0.000 0.453 14 E N 0.271 120.479 120.200 0.014 0.000 2.268 14 E HA -0.102 4.280 4.350 0.054 0.000 0.195 14 E C 1.728 178.337 176.600 0.014 0.000 0.995 14 E CA 0.461 56.869 56.400 0.013 0.000 0.836 14 E CB 0.171 29.879 29.700 0.013 0.000 0.763 14 E HN 0.125 nan 8.360 nan 0.000 0.491 15 R N -0.019 120.490 120.500 0.016 0.000 2.153 15 R HA 0.053 4.425 4.340 0.054 0.000 0.218 15 R C 1.339 177.648 176.300 0.014 0.000 1.072 15 R CA 0.871 56.980 56.100 0.014 0.000 0.990 15 R CB -0.185 30.123 30.300 0.014 0.000 0.889 15 R HN 0.216 nan 8.270 nan 0.000 0.452 16 G N 0.983 109.793 108.800 0.016 0.000 2.512 16 G HA2 -0.252 3.740 3.960 0.054 0.000 0.240 16 G HA3 -0.252 3.740 3.960 0.054 0.000 0.240 16 G C -2.513 172.401 174.900 0.024 0.000 1.246 16 G CA -0.414 44.697 45.100 0.018 0.000 0.919 16 G HN 0.214 nan 8.290 nan 0.000 0.577 17 P HA 0.635 nan 4.420 nan 0.000 0.281 17 P C 0.013 177.344 177.300 0.051 0.000 1.281 17 P CA -0.886 62.243 63.100 0.048 0.000 0.811 17 P CB 0.494 32.227 31.700 0.057 0.000 1.154 18 I N 1.433 122.046 120.570 0.071 0.000 2.517 18 I HA 0.028 4.230 4.170 0.054 0.000 0.285 18 I C 1.477 177.653 176.117 0.099 0.000 1.106 18 I CA 0.370 61.678 61.300 0.013 0.000 1.402 18 I CB 0.285 38.234 38.000 -0.084 0.000 1.399 18 I HN 0.241 nan 8.210 nan 0.000 0.535 19 K N 4.799 125.212 120.400 0.021 0.000 2.424 19 K HA 0.247 4.599 4.320 0.054 0.000 0.198 19 K C 0.020 176.611 176.600 -0.014 0.000 1.190 19 K CA 0.533 56.865 56.287 0.075 0.000 0.935 19 K CB 0.529 33.058 32.500 0.049 0.000 1.087 19 K HN 0.428 nan 8.250 nan 0.000 0.524 20 K N 1.251 121.593 120.400 -0.096 0.000 2.394 20 K HA 0.475 4.828 4.320 0.054 0.000 0.260 20 K C -0.638 175.839 176.600 -0.205 0.000 0.967 20 K CA -0.194 56.025 56.287 -0.114 0.000 0.855 20 K CB 1.894 34.360 32.500 -0.057 0.000 1.101 20 K HN -0.097 nan 8.250 nan 0.000 0.433 21 I N 1.153 121.566 120.570 -0.262 0.000 2.603 21 I HA 0.521 4.723 4.170 0.054 0.000 0.300 21 I C 0.282 176.307 176.117 -0.152 0.000 1.017 21 I CA -0.947 60.144 61.300 -0.348 0.000 1.098 21 I CB 2.270 39.833 38.000 -0.728 0.000 1.279 21 I HN 0.608 nan 8.210 nan 0.000 0.437 22 G N 3.895 112.656 108.800 -0.065 0.000 2.566 22 G HA2 0.662 4.654 3.960 0.054 0.000 0.311 22 G HA3 0.662 4.654 3.960 0.054 0.000 0.311 22 G C -1.471 173.519 174.900 0.150 0.000 1.322 22 G CA -0.431 44.733 45.100 0.106 0.000 0.969 22 G HN 0.328 nan 8.290 nan 0.000 0.490 23 V N 2.743 122.761 119.914 0.174 0.000 2.409 23 V HA 0.373 4.525 4.120 0.054 0.000 0.290 23 V C -0.616 175.627 176.094 0.249 0.000 1.017 23 V CA -0.627 61.800 62.300 0.212 0.000 0.841 23 V CB 1.271 33.208 31.823 0.189 0.000 1.003 23 V HN 0.591 nan 8.190 nan 0.000 0.426 24 L N 3.995 125.387 121.223 0.282 0.000 2.289 24 L HA 0.868 5.240 4.340 0.054 0.000 0.285 24 L C 0.716 177.710 176.870 0.207 0.000 1.049 24 L CA 0.464 55.479 54.840 0.292 0.000 0.804 24 L CB 1.396 43.639 42.059 0.306 0.000 1.195 24 L HN 0.924 nan 8.230 nan 0.000 0.428 25 G N 4.042 112.948 108.800 0.177 0.000 2.607 25 G HA2 -0.097 3.895 3.960 0.054 0.000 0.613 25 G HA3 -0.097 3.895 3.960 0.054 0.000 0.613 25 G C -0.440 174.515 174.900 0.090 0.000 1.099 25 G CA -0.944 44.236 45.100 0.132 0.000 1.280 25 G HN 0.261 nan 8.290 nan 0.000 0.573 26 M N 2.232 121.868 119.600 0.059 0.000 3.561 26 M HA 0.376 4.889 4.480 0.054 0.000 0.230 26 M C 1.039 177.318 176.300 -0.035 0.000 1.387 26 M CA 0.355 55.665 55.300 0.016 0.000 1.570 26 M CB -0.282 32.317 32.600 -0.003 0.000 1.057 26 M HN 0.745 nan 8.290 nan 0.000 0.607 27 G N -0.685 108.103 108.800 -0.020 0.000 3.243 27 G HA2 0.399 4.391 3.960 0.054 0.000 0.248 27 G HA3 0.399 4.391 3.960 0.054 0.000 0.248 27 G C -0.022 174.840 174.900 -0.063 0.000 1.267 27 G CA -0.352 44.704 45.100 -0.073 0.000 0.906 27 G HN 0.368 nan 8.290 nan 0.000 0.592 28 Y N -1.148 119.179 120.300 0.046 0.000 2.315 28 Y HA -0.036 4.525 4.550 0.018 0.000 0.288 28 Y C 2.672 178.588 175.900 0.026 0.000 1.154 28 Y CA 1.285 59.408 58.100 0.038 0.000 1.229 28 Y CB -0.035 38.454 38.460 0.048 0.000 0.980 28 Y HN 0.095 nan 8.280 nan 0.000 0.540 29 V N -2.069 117.939 119.914 0.158 0.000 3.212 29 V HA 0.098 4.250 4.120 0.054 0.000 0.244 29 V C 2.188 178.313 176.094 0.051 0.000 1.151 29 V CA 1.258 63.619 62.300 0.101 0.000 1.119 29 V CB 0.003 31.894 31.823 0.114 0.000 0.838 29 V HN 0.393 nan 8.190 nan 0.000 0.470 30 G N -0.327 108.504 108.800 0.052 0.000 2.683 30 G HA2 -0.012 3.980 3.960 0.054 0.000 0.213 30 G HA3 -0.012 3.980 3.960 0.054 0.000 0.213 30 G C 1.387 176.278 174.900 -0.014 0.000 1.142 30 G CA 0.344 45.467 45.100 0.040 0.000 0.793 30 G HN 0.457 nan 8.290 nan 0.000 0.534 31 I N 1.510 122.059 120.570 -0.035 0.000 2.162 31 I HA -0.028 4.174 4.170 0.054 0.000 0.238 31 I C 0.012 176.036 176.117 -0.155 0.000 1.076 31 I CA 0.623 61.868 61.300 -0.092 0.000 1.353 31 I CB -0.894 37.065 38.000 -0.068 0.000 1.063 31 I HN 0.020 nan 8.210 nan 0.000 0.408 32 P HA -0.251 nan 4.420 nan 0.000 0.216 32 P C 1.475 178.662 177.300 -0.188 0.000 1.153 32 P CA 2.325 65.350 63.100 -0.125 0.000 0.858 32 P CB -0.081 31.577 31.700 -0.069 0.000 0.789 33 A N 0.883 123.593 122.820 -0.183 0.000 1.841 33 A HA -0.157 4.195 4.320 0.054 0.000 0.216 33 A C 2.565 179.932 177.584 -0.362 0.000 1.199 33 A CA 2.839 54.684 52.037 -0.320 0.000 0.621 33 A CB -1.724 17.154 19.000 -0.202 0.000 0.835 33 A HN 0.222 nan 8.150 nan 0.000 0.445 34 A N -1.087 121.615 122.820 -0.198 0.000 1.948 34 A HA -0.056 4.296 4.320 0.054 0.000 0.220 34 A C 2.271 179.657 177.584 -0.332 0.000 1.177 34 A CA 2.089 54.031 52.037 -0.159 0.000 0.636 34 A CB -0.915 17.936 19.000 -0.249 0.000 0.815 34 A HN 0.460 nan 8.150 nan 0.000 0.449 35 V N -0.500 119.140 119.914 -0.457 0.000 2.407 35 V HA -0.127 4.026 4.120 0.054 0.000 0.245 35 V C 2.443 178.418 176.094 -0.197 0.000 1.041 35 V CA 1.324 63.364 62.300 -0.433 0.000 1.040 35 V CB -0.487 31.082 31.823 -0.424 0.000 0.671 35 V HN 0.463 nan 8.190 nan 0.000 0.455 36 L N -0.810 120.300 121.223 -0.188 0.000 2.012 36 L HA -0.140 4.232 4.340 0.054 0.000 0.210 36 L C 2.322 179.188 176.870 -0.007 0.000 1.073 36 L CA 2.051 56.814 54.840 -0.128 0.000 0.748 36 L CB -1.474 40.467 42.059 -0.197 0.000 0.891 36 L HN 0.236 nan 8.230 nan 0.000 0.431 37 F N 0.054 120.002 119.950 -0.003 0.000 2.091 37 F HA -0.257 4.316 4.527 0.078 0.000 0.299 37 F C 2.535 178.427 175.800 0.152 0.000 1.103 37 F CA 1.297 59.344 58.000 0.079 0.000 1.228 37 F CB -1.353 37.589 39.000 -0.097 0.000 0.984 37 F HN 0.126 nan 8.300 nan 0.000 0.477 38 A N -0.794 122.155 122.820 0.214 0.000 1.969 38 A HA -0.198 4.154 4.320 0.054 0.000 0.218 38 A C 1.801 179.458 177.584 0.121 0.000 1.169 38 A CA 1.731 53.862 52.037 0.156 0.000 0.635 38 A CB -0.936 18.111 19.000 0.080 0.000 0.810 38 A HN 0.308 nan 8.150 nan 0.000 0.445 39 D N -0.215 120.226 120.400 0.068 0.000 2.392 39 D HA 0.173 4.846 4.640 0.054 0.000 0.228 39 D C 0.588 176.912 176.300 0.039 0.000 1.003 39 D CA 0.727 54.749 54.000 0.038 0.000 0.917 39 D CB -0.194 40.607 40.800 0.001 0.000 0.890 39 D HN 0.406 nan 8.370 nan 0.000 0.532 40 A N 0.316 123.185 122.820 0.082 0.000 2.320 40 A HA 0.387 4.739 4.320 0.054 0.000 0.287 40 A C -1.356 176.177 177.584 -0.085 0.000 1.181 40 A CA -1.141 50.883 52.037 -0.022 0.000 0.831 40 A CB 0.760 19.715 19.000 -0.076 0.000 1.102 40 A HN -0.009 nan 8.150 nan 0.000 0.513 41 P HA -0.206 nan 4.420 nan 0.000 0.218 41 P C 1.285 178.500 177.300 -0.141 0.000 1.152 41 P CA 2.140 65.178 63.100 -0.103 0.000 0.857 41 P CB -0.129 31.508 31.700 -0.106 0.000 0.787 42 C N -4.790 114.323 119.300 -0.311 0.000 2.754 42 C HA 0.389 4.881 4.460 0.054 0.000 0.276 42 C C 0.283 175.123 174.990 -0.251 0.000 1.264 42 C CA -0.886 57.934 59.018 -0.331 0.000 1.700 42 C CB -2.021 25.460 27.740 -0.432 0.000 1.885 42 C HN -0.139 nan 8.230 nan 0.000 0.607 43 F N 0.984 120.926 119.950 -0.013 0.000 2.561 43 F HA 0.500 5.056 4.527 0.049 0.000 0.321 43 F C 1.069 176.860 175.800 -0.015 0.000 1.065 43 F CA -1.353 56.630 58.000 -0.027 0.000 0.934 43 F CB 1.102 40.081 39.000 -0.035 0.000 1.215 43 F HN 0.034 nan 8.300 nan 0.000 0.471 44 E N 0.725 121.033 120.200 0.180 0.000 2.033 44 E HA 0.115 4.497 4.350 0.054 0.000 0.197 44 E C -0.145 176.499 176.600 0.074 0.000 0.955 44 E CA 0.391 56.844 56.400 0.089 0.000 0.855 44 E CB 0.291 30.021 29.700 0.051 0.000 0.841 44 E HN 0.349 nan 8.360 nan 0.000 0.476 45 K N 1.106 121.532 120.400 0.043 0.000 2.207 45 K HA 0.354 4.706 4.320 0.054 0.000 0.255 45 K C -1.114 175.499 176.600 0.021 0.000 0.941 45 K CA -0.497 55.809 56.287 0.031 0.000 0.825 45 K CB 2.461 34.956 32.500 -0.009 0.000 1.119 45 K HN 0.017 nan 8.250 nan 0.000 0.430 46 V N 2.523 122.486 119.914 0.081 0.000 2.495 46 V HA 0.519 4.671 4.120 0.054 0.000 0.298 46 V C -0.951 175.191 176.094 0.081 0.000 1.031 46 V CA -0.863 61.481 62.300 0.074 0.000 0.871 46 V CB 1.142 33.027 31.823 0.102 0.000 0.988 46 V HN 0.622 nan 8.190 nan 0.000 0.432 47 L N 6.094 127.250 121.223 -0.111 0.000 2.264 47 L HA 0.701 5.073 4.340 0.054 0.000 0.289 47 L C 0.934 177.519 176.870 -0.474 0.000 1.044 47 L CA -0.142 54.444 54.840 -0.423 0.000 0.807 47 L CB 1.315 42.978 42.059 -0.659 0.000 1.192 47 L HN 0.927 nan 8.230 nan 0.000 0.425 48 G N 2.966 111.555 108.800 -0.351 0.000 2.322 48 G HA2 0.535 4.527 3.960 0.054 0.000 0.309 48 G HA3 0.535 4.527 3.960 0.054 0.000 0.309 48 G C -0.960 173.615 174.900 -0.542 0.000 1.121 48 G CA -0.295 44.678 45.100 -0.211 0.000 0.886 48 G HN 0.274 nan 8.290 nan 0.000 0.447 49 F N 1.396 121.254 119.950 -0.153 0.000 2.405 49 F HA 0.468 5.026 4.527 0.052 0.000 0.355 49 F C 0.529 176.167 175.800 -0.269 0.000 1.121 49 F CA -0.520 57.248 58.000 -0.387 0.000 1.112 49 F CB 2.088 40.685 39.000 -0.672 0.000 1.126 49 F HN 0.135 nan 8.300 nan 0.000 0.481 50 Q N 3.748 123.486 119.800 -0.103 0.000 2.269 50 Q HA 0.217 4.590 4.340 0.054 0.000 0.263 50 Q C -0.577 175.455 176.000 0.054 0.000 0.983 50 Q CA -0.741 55.067 55.803 0.008 0.000 0.777 50 Q CB 2.526 31.235 28.738 -0.047 0.000 1.273 50 Q HN 0.792 nan 8.270 nan 0.000 0.440 51 R N 2.570 123.201 120.500 0.218 0.000 2.643 51 R HA 0.099 4.471 4.340 0.054 0.000 0.270 51 R C -0.015 176.354 176.300 0.115 0.000 1.061 51 R CA 0.179 56.431 56.100 0.254 0.000 1.107 51 R CB 0.469 30.943 30.300 0.291 0.000 0.999 51 R HN 0.608 nan 8.270 nan 0.000 0.460 52 N N 1.810 120.567 118.700 0.095 0.000 3.193 52 N HA -0.011 4.761 4.740 0.054 0.000 0.312 52 N C -0.913 174.635 175.510 0.064 0.000 1.261 52 N CA -0.275 52.810 53.050 0.060 0.000 1.208 52 N CB 0.298 38.814 38.487 0.048 0.000 1.471 52 N HN 0.434 nan 8.380 nan 0.000 0.548 53 S N 0.979 116.720 115.700 0.068 0.000 2.585 53 S HA -0.004 4.498 4.470 0.054 0.000 0.273 53 S C 1.351 175.998 174.600 0.079 0.000 1.339 53 S CA -0.499 57.743 58.200 0.070 0.000 1.028 53 S CB 1.630 64.873 63.200 0.072 0.000 0.906 53 S HN 0.495 nan 8.310 nan 0.000 0.528 54 K N 1.666 122.111 120.400 0.074 0.000 2.211 54 K HA 0.013 4.365 4.320 0.054 0.000 0.203 54 K C 1.970 178.640 176.600 0.116 0.000 1.050 54 K CA 1.383 57.719 56.287 0.082 0.000 0.945 54 K CB -0.375 32.160 32.500 0.059 0.000 0.732 54 K HN 0.388 nan 8.250 nan 0.000 0.451 55 S N -0.768 115.002 115.700 0.115 0.000 2.387 55 S HA 0.027 4.529 4.470 0.054 0.000 0.226 55 S C 1.076 175.822 174.600 0.243 0.000 1.026 55 S CA 1.250 59.541 58.200 0.151 0.000 0.972 55 S CB 0.053 63.320 63.200 0.112 0.000 0.814 55 S HN 0.417 nan 8.310 nan 0.000 0.477 56 S N -0.627 115.163 115.700 0.150 0.000 2.787 56 S HA 0.242 4.744 4.470 0.054 0.000 0.255 56 S C 1.667 176.194 174.600 -0.121 0.000 1.051 56 S CA 0.109 58.307 58.200 -0.003 0.000 1.124 56 S CB 0.690 63.875 63.200 -0.025 0.000 1.104 56 S HN 0.482 nan 8.310 nan 0.000 0.623 57 G N 1.998 110.816 108.800 0.030 0.000 2.475 57 G HA2 -0.291 3.701 3.960 0.054 0.000 0.220 57 G HA3 -0.291 3.701 3.960 0.054 0.000 0.220 57 G C 1.225 176.119 174.900 -0.010 0.000 1.125 57 G CA 1.401 46.511 45.100 0.017 0.000 0.755 57 G HN 0.743 nan 8.290 nan 0.000 0.565 58 Y N 0.707 121.011 120.300 0.007 0.000 2.403 58 Y HA 0.111 4.692 4.550 0.052 0.000 0.291 58 Y C 2.444 178.341 175.900 -0.005 0.000 1.143 58 Y CA 1.182 59.282 58.100 0.000 0.000 1.257 58 Y CB -0.247 38.214 38.460 0.003 0.000 0.984 58 Y HN 0.124 nan 8.280 nan 0.000 0.550 59 K N 1.073 121.067 120.400 -0.676 0.000 2.057 59 K HA -0.121 4.231 4.320 0.054 0.000 0.207 59 K C 1.972 178.454 176.600 -0.197 0.000 1.049 59 K CA 2.016 58.028 56.287 -0.458 0.000 0.931 59 K CB -0.330 31.902 32.500 -0.446 0.000 0.714 59 K HN 0.419 nan 8.250 nan 0.000 0.440 60 I N 1.475 121.950 120.570 -0.159 0.000 2.151 60 I HA -0.345 3.857 4.170 0.054 0.000 0.243 60 I C 2.955 179.016 176.117 -0.093 0.000 1.080 60 I CA 2.129 63.355 61.300 -0.123 0.000 1.339 60 I CB -0.725 37.216 38.000 -0.098 0.000 1.039 60 I HN 0.392 nan 8.210 nan 0.000 0.409 61 E N 0.643 120.814 120.200 -0.048 0.000 2.076 61 E HA -0.150 4.232 4.350 0.054 0.000 0.190 61 E C 2.050 178.649 176.600 -0.002 0.000 0.979 61 E CA 1.014 57.404 56.400 -0.018 0.000 0.807 61 E CB -0.613 29.095 29.700 0.015 0.000 0.761 61 E HN 0.414 nan 8.360 nan 0.000 0.454 62 M N -0.189 119.424 119.600 0.021 0.000 2.065 62 M HA -0.072 4.440 4.480 0.054 0.000 0.259 62 M C 2.645 178.953 176.300 0.013 0.000 1.069 62 M CA 1.571 56.895 55.300 0.038 0.000 1.110 62 M CB -0.340 32.310 32.600 0.083 0.000 1.328 62 M HN 0.312 nan 8.290 nan 0.000 0.405 63 L N -0.379 120.837 121.223 -0.012 0.000 2.093 63 L HA -0.190 4.182 4.340 0.054 0.000 0.208 63 L C 1.638 178.492 176.870 -0.026 0.000 1.085 63 L CA 0.720 55.567 54.840 0.013 0.000 0.755 63 L CB -0.759 41.316 42.059 0.026 0.000 0.904 63 L HN 0.311 nan 8.230 nan 0.000 0.435 64 N N -0.092 118.559 118.700 -0.082 0.000 2.575 64 N HA -0.080 4.692 4.740 0.054 0.000 0.192 64 N C 1.346 176.825 175.510 -0.052 0.000 1.200 64 N CA 0.558 53.544 53.050 -0.107 0.000 0.897 64 N CB 0.082 38.492 38.487 -0.130 0.000 0.990 64 N HN 0.145 nan 8.380 nan 0.000 0.449 65 R N -0.798 119.692 120.500 -0.017 0.000 2.549 65 R HA 0.189 4.561 4.340 0.054 0.000 0.344 65 R C 0.333 176.643 176.300 0.017 0.000 0.979 65 R CA 0.163 56.263 56.100 -0.001 0.000 1.140 65 R CB 0.170 30.471 30.300 0.001 0.000 1.377 65 R HN 0.155 nan 8.270 nan 0.000 0.541 66 G N 1.344 110.164 108.800 0.033 0.000 2.130 66 G HA2 -0.225 3.767 3.960 0.054 0.000 0.216 66 G HA3 -0.225 3.767 3.960 0.054 0.000 0.216 66 G C -0.262 174.663 174.900 0.041 0.000 0.999 66 G CA 0.011 45.140 45.100 0.048 0.000 0.686 66 G HN 0.333 nan 8.290 nan 0.000 0.515 67 E N 0.085 120.309 120.200 0.040 0.000 2.212 67 E HA 0.579 4.961 4.350 0.054 0.000 0.268 67 E C -0.122 176.500 176.600 0.037 0.000 0.902 67 E CA -0.415 56.007 56.400 0.036 0.000 0.779 67 E CB 1.635 31.357 29.700 0.037 0.000 1.172 67 E HN 0.218 nan 8.360 nan 0.000 0.409 68 S N 2.880 118.597 115.700 0.029 0.000 2.489 68 S HA 0.243 4.745 4.470 0.054 0.000 0.277 68 S C -1.772 172.845 174.600 0.028 0.000 1.230 68 S CA -1.387 56.823 58.200 0.016 0.000 1.053 68 S CB 0.704 63.909 63.200 0.008 0.000 0.955 68 S HN 0.342 nan 8.310 nan 0.000 0.488 69 P HA 0.202 nan 4.420 nan 0.000 0.249 69 P C -0.212 177.130 177.300 0.070 0.000 1.241 69 P CA 0.174 63.321 63.100 0.080 0.000 0.781 69 P CB 0.025 31.709 31.700 -0.028 0.000 1.088 70 L N -0.429 120.788 121.223 -0.010 0.000 2.347 70 L HA 0.469 4.841 4.340 0.054 0.000 0.268 70 L C 0.750 177.656 176.870 0.059 0.000 1.019 70 L CA -1.183 53.618 54.840 -0.065 0.000 0.806 70 L CB 1.456 43.352 42.059 -0.272 0.000 1.339 70 L HN -0.309 nan 8.230 nan 0.000 0.463 71 K N 0.225 120.719 120.400 0.157 0.000 2.354 71 K HA 0.533 4.885 4.320 0.054 0.000 0.257 71 K C -0.445 176.324 176.600 0.283 0.000 1.062 71 K CA -0.009 56.402 56.287 0.207 0.000 0.971 71 K CB 0.709 33.339 32.500 0.217 0.000 1.305 71 K HN 0.795 nan 8.250 nan 0.000 0.449 72 G N 2.715 111.621 108.800 0.177 0.000 3.504 72 G HA2 -0.094 3.898 3.960 0.054 0.000 0.157 72 G HA3 -0.094 3.898 3.960 0.054 0.000 0.157 72 G C 0.405 175.352 174.900 0.077 0.000 1.245 72 G CA -0.246 44.917 45.100 0.106 0.000 1.410 72 G HN 0.439 nan 8.290 nan 0.000 0.731 73 E N 0.640 120.874 120.200 0.057 0.000 2.114 73 E HA -0.070 4.313 4.350 0.054 0.000 0.199 73 E C 0.811 177.432 176.600 0.035 0.000 1.008 73 E CA 1.268 57.691 56.400 0.038 0.000 0.810 73 E CB -0.233 29.484 29.700 0.028 0.000 0.739 73 E HN 0.437 nan 8.360 nan 0.000 0.456 74 E N 0.039 120.265 120.200 0.043 0.000 1.626 74 E HA -0.180 4.202 4.350 0.054 0.000 0.273 74 E C -2.400 174.212 176.600 0.019 0.000 1.490 74 E CA 0.125 56.548 56.400 0.039 0.000 0.961 74 E CB -0.482 29.255 29.700 0.061 0.000 0.824 74 E HN 0.037 nan 8.360 nan 0.000 0.316 75 P HA 0.001 nan 4.420 nan 0.000 0.259 75 P C 1.106 178.403 177.300 -0.004 0.000 1.163 75 P CA 1.661 64.762 63.100 0.001 0.000 0.760 75 P CB 0.448 32.146 31.700 -0.004 0.000 0.762 76 G N 2.467 111.264 108.800 -0.005 0.000 2.245 76 G HA2 -0.338 3.654 3.960 0.054 0.000 0.264 76 G HA3 -0.338 3.654 3.960 0.054 0.000 0.264 76 G C 0.795 175.687 174.900 -0.013 0.000 0.985 76 G CA 0.271 45.365 45.100 -0.011 0.000 0.625 76 G HN 0.545 nan 8.290 nan 0.000 0.536 77 L N 0.266 121.484 121.223 -0.009 0.000 1.961 77 L HA 0.027 4.399 4.340 0.054 0.000 0.209 77 L C 2.740 179.603 176.870 -0.011 0.000 1.075 77 L CA 2.554 57.386 54.840 -0.014 0.000 0.749 77 L CB -0.705 41.352 42.059 -0.004 0.000 0.890 77 L HN 0.385 nan 8.230 nan 0.000 0.433 78 E N 0.083 120.284 120.200 0.001 0.000 2.108 78 E HA -0.310 4.072 4.350 0.054 0.000 0.203 78 E C 1.801 178.405 176.600 0.006 0.000 1.022 78 E CA 2.238 58.642 56.400 0.007 0.000 0.823 78 E CB -0.081 29.627 29.700 0.013 0.000 0.744 78 E HN 0.583 nan 8.360 nan 0.000 0.456 79 E N 0.802 121.002 120.200 0.001 0.000 2.038 79 E HA -0.193 4.189 4.350 0.054 0.000 0.195 79 E C 2.014 178.613 176.600 -0.003 0.000 1.000 79 E CA 0.656 57.056 56.400 0.000 0.000 0.803 79 E CB -0.497 29.201 29.700 -0.003 0.000 0.750 79 E HN 0.107 nan 8.360 nan 0.000 0.448 80 L N 0.876 122.091 121.223 -0.014 0.000 2.012 80 L HA -0.151 4.221 4.340 0.054 0.000 0.210 80 L C 2.057 178.914 176.870 -0.021 0.000 1.073 80 L CA 1.632 56.457 54.840 -0.024 0.000 0.748 80 L CB -0.568 41.465 42.059 -0.044 0.000 0.891 80 L HN 0.182 nan 8.230 nan 0.000 0.431 81 I N -0.792 119.766 120.570 -0.020 0.000 2.163 81 I HA -0.270 3.932 4.170 0.054 0.000 0.243 81 I C 2.533 178.681 176.117 0.052 0.000 1.085 81 I CA 1.368 62.675 61.300 0.012 0.000 1.347 81 I CB -1.371 36.649 38.000 0.034 0.000 1.044 81 I HN 0.416 nan 8.210 nan 0.000 0.408 82 G N 1.451 110.271 108.800 0.034 0.000 2.491 82 G HA2 -0.265 3.727 3.960 0.054 0.000 0.218 82 G HA3 -0.265 3.727 3.960 0.054 0.000 0.218 82 G C 1.673 176.591 174.900 0.031 0.000 1.180 82 G CA 0.854 45.973 45.100 0.032 0.000 0.774 82 G HN 0.351 nan 8.290 nan 0.000 0.562 83 K N 0.068 120.480 120.400 0.019 0.000 2.034 83 K HA -0.148 4.204 4.320 0.054 0.000 0.214 83 K C 2.521 179.139 176.600 0.031 0.000 1.051 83 K CA 1.846 58.143 56.287 0.017 0.000 0.931 83 K CB -0.592 31.911 32.500 0.006 0.000 0.715 83 K HN 0.361 nan 8.250 nan 0.000 0.446 84 V N 0.570 120.510 119.914 0.043 0.000 2.649 84 V HA -0.110 4.043 4.120 0.054 0.000 0.248 84 V C 2.351 178.517 176.094 0.119 0.000 1.054 84 V CA 0.875 63.220 62.300 0.075 0.000 1.073 84 V CB -0.355 31.507 31.823 0.065 0.000 0.699 84 V HN 0.015 nan 8.190 nan 0.000 0.463 85 V N 0.678 120.669 119.914 0.128 0.000 2.343 85 V HA -0.271 3.881 4.120 0.054 0.000 0.247 85 V C 2.551 178.671 176.094 0.043 0.000 1.051 85 V CA 2.167 64.526 62.300 0.098 0.000 1.036 85 V CB -0.779 31.092 31.823 0.079 0.000 0.654 85 V HN 0.563 nan 8.190 nan 0.000 0.451 86 K N 0.590 121.013 120.400 0.037 0.000 2.209 86 K HA -0.069 4.283 4.320 0.054 0.000 0.204 86 K C 1.939 178.549 176.600 0.018 0.000 1.048 86 K CA 1.450 57.749 56.287 0.020 0.000 0.940 86 K CB -0.295 32.215 32.500 0.017 0.000 0.729 86 K HN 0.489 nan 8.250 nan 0.000 0.451 87 A N 0.351 123.188 122.820 0.028 0.000 2.275 87 A HA 0.266 4.618 4.320 0.054 0.000 0.212 87 A C 1.391 178.989 177.584 0.022 0.000 1.201 87 A CA 0.584 52.635 52.037 0.024 0.000 0.843 87 A CB -0.129 18.889 19.000 0.030 0.000 0.873 87 A HN 0.372 nan 8.150 nan 0.000 0.492 88 G N -0.299 108.514 108.800 0.021 0.000 2.148 88 G HA2 -0.279 3.714 3.960 0.054 0.000 0.254 88 G HA3 -0.279 3.714 3.960 0.054 0.000 0.254 88 G C 0.733 175.647 174.900 0.024 0.000 0.981 88 G CA 0.764 45.868 45.100 0.007 0.000 0.670 88 G HN 0.533 nan 8.290 nan 0.000 0.528 89 K N -1.324 119.113 120.400 0.062 0.000 2.353 89 K HA 0.387 4.739 4.320 0.054 0.000 0.195 89 K C -0.089 176.621 176.600 0.183 0.000 1.031 89 K CA -0.070 56.274 56.287 0.095 0.000 1.079 89 K CB 0.654 33.211 32.500 0.094 0.000 0.857 89 K HN 0.287 nan 8.250 nan 0.000 0.535 90 F N 1.506 121.436 119.950 -0.033 0.000 2.569 90 F HA 0.376 4.942 4.527 0.064 0.000 0.312 90 F C -1.451 174.300 175.800 -0.081 0.000 1.109 90 F CA -1.402 56.564 58.000 -0.056 0.000 0.919 90 F CB 1.875 40.850 39.000 -0.042 0.000 1.211 90 F HN -0.191 nan 8.300 nan 0.000 0.446 91 E N 4.762 124.425 120.200 -0.894 0.000 2.321 91 E HA 0.398 4.781 4.350 0.054 0.000 0.278 91 E C -1.879 174.098 176.600 -1.039 0.000 0.902 91 E CA -0.679 55.237 56.400 -0.807 0.000 0.758 91 E CB 1.900 31.356 29.700 -0.406 0.000 1.213 91 E HN 0.783 nan 8.360 nan 0.000 0.426 92 C N 3.445 122.265 119.300 -0.800 0.000 2.285 92 C HA 0.713 5.205 4.460 0.054 0.000 0.335 92 C C -0.132 174.629 174.990 -0.382 0.000 1.267 92 C CA 0.151 58.838 59.018 -0.551 0.000 1.762 92 C CB 0.175 27.691 27.740 -0.372 0.000 2.365 92 C HN 0.654 nan 8.230 nan 0.000 0.527 93 T N 6.665 120.990 114.554 -0.382 0.000 2.912 93 T HA 0.585 4.967 4.350 0.054 0.000 0.299 93 T C -2.152 172.445 174.700 -0.171 0.000 1.052 93 T CA -1.103 60.845 62.100 -0.255 0.000 0.996 93 T CB 2.108 70.832 68.868 -0.240 0.000 1.070 93 T HN 0.582 nan 8.240 nan 0.000 0.465 94 P HA 0.190 nan 4.420 nan 0.000 0.257 94 P C 0.057 177.373 177.300 0.027 0.000 1.241 94 P CA 0.061 63.145 63.100 -0.026 0.000 0.816 94 P CB 0.189 31.916 31.700 0.045 0.000 1.150 95 D N 0.078 120.481 120.400 0.004 0.000 2.455 95 D HA 0.043 4.715 4.640 0.054 0.000 0.234 95 D C 0.574 176.854 176.300 -0.033 0.000 1.224 95 D CA -0.441 53.568 54.000 0.015 0.000 0.999 95 D CB -0.763 40.030 40.800 -0.012 0.000 1.072 95 D HN -0.048 nan 8.370 nan 0.000 0.514 96 F N 0.927 120.787 119.950 -0.151 0.000 2.451 96 F HA -0.143 4.415 4.527 0.052 0.000 0.299 96 F C 2.669 177.977 175.800 -0.819 0.000 1.101 96 F CA 0.757 58.493 58.000 -0.440 0.000 1.436 96 F CB -0.018 38.855 39.000 -0.212 0.000 1.074 96 F HN 0.345 nan 8.300 nan 0.000 0.553 97 S N 0.201 115.393 115.700 -0.846 0.000 2.474 97 S HA -0.056 4.446 4.470 0.054 0.000 0.235 97 S C 1.006 175.226 174.600 -0.634 0.000 0.997 97 S CA -0.035 57.269 58.200 -1.494 0.000 0.949 97 S CB -0.390 62.319 63.200 -0.819 0.000 0.766 97 S HN 0.226 nan 8.310 nan 0.000 0.517 98 R N 0.328 120.639 120.500 -0.314 0.000 2.641 98 R HA 0.571 4.943 4.340 0.054 0.000 0.269 98 R C 0.589 176.816 176.300 -0.122 0.000 1.074 98 R CA 0.493 56.547 56.100 -0.077 0.000 1.133 98 R CB 0.204 30.571 30.300 0.112 0.000 1.029 98 R HN 0.377 nan 8.270 nan 0.000 0.488 99 I N -1.144 119.438 120.570 0.019 0.000 3.938 99 I HA -0.373 3.830 4.170 0.054 0.000 0.249 99 I C 1.267 177.379 176.117 -0.007 0.000 0.441 99 I CA 0.628 61.908 61.300 -0.034 0.000 1.209 99 I CB -1.052 36.830 38.000 -0.198 0.000 3.788 99 I HN 0.524 nan 8.210 nan 0.000 1.107 100 S N 0.353 116.042 115.700 -0.019 0.000 2.547 100 S HA -0.080 4.422 4.470 0.054 0.000 0.235 100 S C 1.208 175.811 174.600 0.005 0.000 0.980 100 S CA 1.511 59.718 58.200 0.013 0.000 0.941 100 S CB -0.239 62.980 63.200 0.031 0.000 0.763 100 S HN 0.466 nan 8.310 nan 0.000 0.532 101 E N -0.097 120.105 120.200 0.004 0.000 2.498 101 E HA 0.232 4.614 4.350 0.054 0.000 0.203 101 E C -0.305 176.296 176.600 0.001 0.000 1.013 101 E CA -0.103 56.299 56.400 0.003 0.000 0.927 101 E CB 0.455 30.155 29.700 0.000 0.000 1.012 101 E HN 0.375 nan 8.360 nan 0.000 0.482 102 L N 1.058 122.285 121.223 0.005 0.000 2.399 102 L HA 0.208 4.580 4.340 0.054 0.000 0.265 102 L C 0.861 177.713 176.870 -0.031 0.000 1.089 102 L CA -0.554 54.278 54.840 -0.013 0.000 0.802 102 L CB 0.893 42.958 42.059 0.009 0.000 1.180 102 L HN -0.055 nan 8.230 nan 0.000 0.454 103 D N 0.706 121.068 120.400 -0.062 0.000 2.201 103 D HA 0.107 4.780 4.640 0.054 0.000 0.209 103 D C 0.372 176.623 176.300 -0.083 0.000 0.961 103 D CA 0.749 54.711 54.000 -0.063 0.000 0.861 103 D CB 0.420 41.176 40.800 -0.072 0.000 0.997 103 D HN 0.515 nan 8.370 nan 0.000 0.486 104 A N 0.809 123.542 122.820 -0.145 0.000 2.371 104 A HA 0.584 4.936 4.320 0.054 0.000 0.311 104 A C -0.742 176.766 177.584 -0.127 0.000 1.068 104 A CA -0.534 51.408 52.037 -0.159 0.000 0.744 104 A CB 1.969 20.792 19.000 -0.294 0.000 1.239 104 A HN -0.073 nan 8.150 nan 0.000 0.435 105 V N 1.339 121.222 119.914 -0.052 0.000 2.604 105 V HA 0.672 4.824 4.120 0.054 0.000 0.305 105 V C 0.139 176.263 176.094 0.049 0.000 1.043 105 V CA -0.397 61.910 62.300 0.012 0.000 0.888 105 V CB 1.827 33.669 31.823 0.033 0.000 0.995 105 V HN 0.918 nan 8.190 nan 0.000 0.429 106 T N 5.125 119.740 114.554 0.103 0.000 2.856 106 T HA 0.742 5.124 4.350 0.054 0.000 0.283 106 T C -0.834 173.975 174.700 0.182 0.000 1.008 106 T CA -0.315 61.888 62.100 0.172 0.000 0.997 106 T CB 1.222 70.245 68.868 0.258 0.000 0.992 106 T HN 0.365 nan 8.240 nan 0.000 0.454 107 L N 2.837 124.164 121.223 0.173 0.000 2.318 107 L HA 0.650 5.022 4.340 0.054 0.000 0.277 107 L C 0.376 177.342 176.870 0.160 0.000 1.008 107 L CA -0.417 54.518 54.840 0.158 0.000 0.846 107 L CB 1.374 43.507 42.059 0.123 0.000 1.220 107 L HN 0.760 nan 8.230 nan 0.000 0.423 108 A N 5.334 128.250 122.820 0.159 0.000 3.154 108 A HA 0.591 4.943 4.320 0.054 0.000 0.310 108 A C 0.055 177.718 177.584 0.132 0.000 1.093 108 A CA -0.320 51.802 52.037 0.142 0.000 1.006 108 A CB -0.478 18.602 19.000 0.133 0.000 1.084 108 A HN 0.595 nan 8.150 nan 0.000 0.549 109 I N 0.338 120.987 120.570 0.132 0.000 2.428 109 I HA 0.146 4.349 4.170 0.054 0.000 0.289 109 I C 0.846 177.034 176.117 0.119 0.000 1.019 109 I CA -0.439 60.936 61.300 0.124 0.000 1.351 109 I CB 1.142 39.215 38.000 0.122 0.000 1.412 109 I HN 0.469 nan 8.210 nan 0.000 0.513 110 Q N 2.938 122.805 119.800 0.112 0.000 2.386 110 Q HA 0.027 4.399 4.340 0.054 0.000 0.282 110 Q C -0.254 175.785 176.000 0.066 0.000 1.050 110 Q CA 0.644 56.510 55.803 0.104 0.000 0.918 110 Q CB 0.728 29.537 28.738 0.120 0.000 1.266 110 Q HN 0.606 nan 8.270 nan 0.000 0.423 111 T N 5.123 119.690 114.554 0.023 0.000 3.401 111 T HA 0.259 4.642 4.350 0.054 0.000 0.341 111 T C -2.043 172.491 174.700 -0.277 0.000 1.674 111 T CA -1.628 60.412 62.100 -0.099 0.000 1.600 111 T CB 0.635 69.492 68.868 -0.017 0.000 0.974 111 T HN 0.480 nan 8.240 nan 0.000 0.672 112 P HA -0.045 nan 4.420 nan 0.000 0.212 112 P C -0.314 176.958 177.300 -0.046 0.000 1.174 112 P CA 1.049 64.103 63.100 -0.077 0.000 0.934 112 P CB 0.026 31.702 31.700 -0.040 0.000 0.791 113 F N -5.203 114.635 119.950 -0.187 0.000 2.160 113 F HA -0.090 4.465 4.527 0.047 0.000 0.526 113 F C 1.105 176.856 175.800 -0.081 0.000 1.296 113 F CA -0.158 57.742 58.000 -0.165 0.000 1.684 113 F CB -1.614 37.255 39.000 -0.218 0.000 2.719 113 F HN 0.015 nan 8.300 nan 0.000 0.720 114 A N 3.551 126.447 122.820 0.127 0.000 1.819 114 A HA 0.031 4.383 4.320 0.054 0.000 0.215 114 A C 1.178 178.815 177.584 0.088 0.000 1.226 114 A CA 1.697 53.779 52.037 0.076 0.000 0.608 114 A CB -0.167 18.860 19.000 0.046 0.000 0.877 114 A HN 0.686 nan 8.150 nan 0.000 0.452 115 N N -0.401 118.353 118.700 0.089 0.000 2.476 115 N HA 0.304 5.076 4.740 0.054 0.000 0.276 115 N C -2.578 172.980 175.510 0.079 0.000 1.204 115 N CA -1.568 51.524 53.050 0.071 0.000 0.974 115 N CB 0.487 39.006 38.487 0.053 0.000 1.204 115 N HN -0.097 nan 8.380 nan 0.000 0.543 116 P HA -0.051 nan 4.420 nan 0.000 0.297 116 P C -0.266 177.034 177.300 -0.001 0.000 1.544 116 P CA 0.575 63.681 63.100 0.010 0.000 0.798 116 P CB -0.508 31.213 31.700 0.035 0.000 1.757 117 K N 1.856 122.291 120.400 0.059 0.000 1.981 117 K HA -0.072 4.280 4.320 0.054 0.000 0.220 117 K C -0.014 176.651 176.600 0.108 0.000 1.176 117 K CA 0.144 56.483 56.287 0.086 0.000 1.181 117 K CB -0.694 31.873 32.500 0.111 0.000 1.218 117 K HN 0.137 nan 8.250 nan 0.000 0.260 118 D N 0.284 120.718 120.400 0.057 0.000 3.334 118 D HA -0.334 4.338 4.640 0.054 0.000 0.173 118 D C 1.462 177.863 176.300 0.168 0.000 1.168 118 D CA 1.767 55.807 54.000 0.068 0.000 0.991 118 D CB -0.625 40.199 40.800 0.040 0.000 0.522 118 D HN 0.351 nan 8.370 nan 0.000 0.532 119 L N -2.125 119.227 121.223 0.215 0.000 2.102 119 L HA 0.237 4.610 4.340 0.054 0.000 0.202 119 L C 1.011 178.214 176.870 0.555 0.000 1.076 119 L CA 1.256 56.329 54.840 0.388 0.000 0.761 119 L CB -1.548 40.695 42.059 0.308 0.000 0.921 119 L HN 0.177 nan 8.230 nan 0.000 0.444 120 E N 2.787 123.165 120.200 0.297 0.000 2.180 120 E HA 0.314 4.696 4.350 0.054 0.000 0.283 120 E C -2.244 174.211 176.600 -0.241 0.000 1.061 120 E CA -2.384 54.053 56.400 0.062 0.000 0.861 120 E CB 0.767 30.488 29.700 0.035 0.000 1.056 120 E HN 0.220 nan 8.360 nan 0.000 0.407 121 P HA 0.052 nan 4.420 nan 0.000 0.273 121 P C -0.664 176.033 177.300 -1.005 0.000 1.250 121 P CA -0.324 61.913 63.100 -1.439 0.000 0.793 121 P CB 0.526 31.133 31.700 -1.821 0.000 1.011 122 D N -0.749 119.211 120.400 -0.734 0.000 2.249 122 D HA 0.190 4.862 4.640 0.054 0.000 0.246 122 D C -0.399 175.589 176.300 -0.520 0.000 1.114 122 D CA -0.251 53.460 54.000 -0.483 0.000 0.854 122 D CB -0.042 40.626 40.800 -0.221 0.000 1.132 122 D HN 0.089 nan 8.370 nan 0.000 0.461 123 F N 1.875 121.755 119.950 -0.116 0.000 2.664 123 F HA 0.100 4.656 4.527 0.049 0.000 0.303 123 F C 2.385 178.149 175.800 -0.061 0.000 1.092 123 F CA -0.102 57.841 58.000 -0.095 0.000 1.305 123 F CB -0.288 38.652 39.000 -0.099 0.000 1.054 123 F HN 0.450 nan 8.300 nan 0.000 0.565 124 S N 0.471 116.215 115.700 0.074 0.000 2.356 124 S HA -0.228 4.274 4.470 0.054 0.000 0.223 124 S C 2.435 177.061 174.600 0.044 0.000 1.032 124 S CA 1.009 59.238 58.200 0.048 0.000 1.005 124 S CB -0.896 62.314 63.200 0.016 0.000 0.867 124 S HN 0.244 nan 8.310 nan 0.000 0.449 125 A N 1.950 124.796 122.820 0.043 0.000 1.917 125 A HA -0.021 4.331 4.320 0.054 0.000 0.219 125 A C 2.271 179.892 177.584 0.062 0.000 1.182 125 A CA 1.803 53.869 52.037 0.048 0.000 0.633 125 A CB -0.939 18.093 19.000 0.054 0.000 0.819 125 A HN 0.555 nan 8.150 nan 0.000 0.448 126 L N 0.302 121.581 121.223 0.094 0.000 2.005 126 L HA -0.088 4.284 4.340 0.054 0.000 0.207 126 L C 2.348 179.240 176.870 0.038 0.000 1.072 126 L CA 2.234 57.128 54.840 0.089 0.000 0.744 126 L CB -0.635 41.508 42.059 0.140 0.000 0.895 126 L HN 0.561 nan 8.230 nan 0.000 0.433 127 I N -1.494 119.095 120.570 0.032 0.000 2.264 127 I HA -0.276 3.926 4.170 0.054 0.000 0.248 127 I C 1.995 178.093 176.117 -0.031 0.000 1.111 127 I CA 1.957 63.250 61.300 -0.012 0.000 1.382 127 I CB -0.627 37.364 38.000 -0.014 0.000 1.060 127 I HN 0.252 nan 8.210 nan 0.000 0.418 128 D N 1.421 121.804 120.400 -0.028 0.000 2.106 128 D HA -0.176 4.496 4.640 0.054 0.000 0.191 128 D C 2.251 178.496 176.300 -0.093 0.000 0.997 128 D CA 1.956 55.913 54.000 -0.071 0.000 0.834 128 D CB -0.681 40.081 40.800 -0.063 0.000 0.956 128 D HN 0.592 nan 8.370 nan 0.000 0.448 129 G N 0.743 109.527 108.800 -0.027 0.000 2.440 129 G HA2 -0.232 3.760 3.960 0.054 0.000 0.218 129 G HA3 -0.232 3.760 3.960 0.054 0.000 0.218 129 G C 1.875 176.771 174.900 -0.007 0.000 1.154 129 G CA 0.622 45.734 45.100 0.021 0.000 0.767 129 G HN 0.314 nan 8.290 nan 0.000 0.552 130 I N -0.109 120.448 120.570 -0.023 0.000 2.315 130 I HA -0.086 4.116 4.170 0.054 0.000 0.248 130 I C 2.809 178.880 176.117 -0.077 0.000 1.117 130 I CA 1.024 62.299 61.300 -0.041 0.000 1.404 130 I CB -0.240 37.735 38.000 -0.043 0.000 1.071 130 I HN 0.103 nan 8.210 nan 0.000 0.419 131 R N 1.265 121.709 120.500 -0.093 0.000 2.080 131 R HA -0.181 4.191 4.340 0.054 0.000 0.236 131 R C 2.262 178.467 176.300 -0.159 0.000 1.137 131 R CA 1.748 57.773 56.100 -0.125 0.000 0.943 131 R CB -0.180 30.044 30.300 -0.126 0.000 0.846 131 R HN 0.332 nan 8.270 nan 0.000 0.431 132 N N -0.029 118.572 118.700 -0.165 0.000 2.061 132 N HA -0.172 4.600 4.740 0.054 0.000 0.193 132 N C 1.809 177.303 175.510 -0.027 0.000 1.030 132 N CA 1.689 54.656 53.050 -0.139 0.000 0.856 132 N CB -0.261 38.079 38.487 -0.244 0.000 1.023 132 N HN 0.082 nan 8.380 nan 0.000 0.424 133 V N 1.036 120.929 119.914 -0.036 0.000 2.255 133 V HA -0.209 3.943 4.120 0.054 0.000 0.247 133 V C 2.527 178.550 176.094 -0.117 0.000 1.051 133 V CA 2.182 64.452 62.300 -0.049 0.000 1.018 133 V CB -1.309 30.479 31.823 -0.057 0.000 0.641 133 V HN 0.361 nan 8.190 nan 0.000 0.445 134 G N -0.693 108.011 108.800 -0.159 0.000 2.440 134 G HA2 -0.354 3.639 3.960 0.054 0.000 0.218 134 G HA3 -0.354 3.639 3.960 0.054 0.000 0.218 134 G C 1.636 176.402 174.900 -0.223 0.000 1.154 134 G CA 1.211 46.191 45.100 -0.200 0.000 0.767 134 G HN 0.497 nan 8.290 nan 0.000 0.552 135 K N -0.809 119.413 120.400 -0.296 0.000 2.074 135 K HA -0.157 4.196 4.320 0.054 0.000 0.209 135 K C 1.607 177.872 176.600 -0.559 0.000 1.048 135 K CA 1.464 57.440 56.287 -0.517 0.000 0.926 135 K CB -0.212 31.802 32.500 -0.810 0.000 0.713 135 K HN 0.463 nan 8.250 nan 0.000 0.444 136 Y N -0.331 119.906 120.300 -0.105 0.000 2.507 136 Y HA 0.203 4.784 4.550 0.053 0.000 0.254 136 Y C -0.073 175.764 175.900 -0.105 0.000 1.171 136 Y CA -0.876 57.169 58.100 -0.091 0.000 1.238 136 Y CB 0.281 38.688 38.460 -0.090 0.000 1.148 136 Y HN 0.005 nan 8.280 nan 0.000 0.525 137 L N 1.882 123.072 121.223 -0.055 0.000 2.456 137 L HA 0.222 4.595 4.340 0.054 0.000 0.272 137 L C -0.246 176.570 176.870 -0.089 0.000 1.189 137 L CA 0.239 55.000 54.840 -0.132 0.000 0.846 137 L CB 0.366 42.233 42.059 -0.320 0.000 1.111 137 L HN -0.081 nan 8.230 nan 0.000 0.475 138 K N 5.367 125.729 120.400 -0.063 0.000 2.395 138 K HA 0.557 4.909 4.320 0.054 0.000 0.247 138 K C -2.650 173.965 176.600 0.025 0.000 0.973 138 K CA -1.776 54.506 56.287 -0.008 0.000 0.828 138 K CB 1.748 34.253 32.500 0.009 0.000 1.272 138 K HN 0.409 nan 8.250 nan 0.000 0.439 139 P HA 0.043 nan 4.420 nan 0.000 0.271 139 P C 0.474 177.823 177.300 0.082 0.000 1.216 139 P CA 0.511 63.671 63.100 0.101 0.000 0.771 139 P CB 0.566 32.312 31.700 0.076 0.000 0.864 140 G N 2.003 110.869 108.800 0.110 0.000 2.175 140 G HA2 -0.227 3.765 3.960 0.054 0.000 0.244 140 G HA3 -0.227 3.765 3.960 0.054 0.000 0.244 140 G C 0.191 175.136 174.900 0.075 0.000 0.982 140 G CA -0.240 44.908 45.100 0.079 0.000 0.641 140 G HN 0.457 nan 8.290 nan 0.000 0.527 141 M N 0.151 119.805 119.600 0.090 0.000 2.255 141 M HA 0.564 5.076 4.480 0.054 0.000 0.336 141 M C 0.203 176.561 176.300 0.097 0.000 1.135 141 M CA -0.560 54.771 55.300 0.053 0.000 1.145 141 M CB 1.305 33.902 32.600 -0.006 0.000 1.473 141 M HN 0.212 nan 8.290 nan 0.000 0.462 142 L N 3.539 124.791 121.223 0.048 0.000 2.272 142 L HA 0.514 4.886 4.340 0.054 0.000 0.289 142 L C -1.162 175.739 176.870 0.052 0.000 1.032 142 L CA -0.365 54.515 54.840 0.067 0.000 0.810 142 L CB 1.223 43.294 42.059 0.021 0.000 1.205 142 L HN 0.411 nan 8.230 nan 0.000 0.422 143 V N 6.144 126.121 119.914 0.104 0.000 2.357 143 V HA 0.498 4.650 4.120 0.054 0.000 0.284 143 V C -0.365 175.807 176.094 0.130 0.000 1.018 143 V CA -0.636 61.716 62.300 0.087 0.000 0.841 143 V CB 1.605 33.463 31.823 0.059 0.000 0.991 143 V HN 0.541 nan 8.190 nan 0.000 0.437 144 V N 6.366 126.364 119.914 0.141 0.000 2.384 144 V HA 0.430 4.583 4.120 0.054 0.000 0.287 144 V C -0.050 176.160 176.094 0.194 0.000 1.020 144 V CA -0.586 61.832 62.300 0.196 0.000 0.850 144 V CB 1.687 33.687 31.823 0.294 0.000 0.987 144 V HN 0.650 nan 8.190 nan 0.000 0.436 145 L N 4.373 125.717 121.223 0.201 0.000 2.315 145 L HA 0.416 4.788 4.340 0.054 0.000 0.283 145 L C 1.058 178.098 176.870 0.284 0.000 1.089 145 L CA 0.071 55.036 54.840 0.210 0.000 0.833 145 L CB 0.733 42.882 42.059 0.150 0.000 1.170 145 L HN 0.722 nan 8.230 nan 0.000 0.442 146 E N 0.999 121.322 120.200 0.205 0.000 2.460 146 E HA 0.065 4.447 4.350 0.054 0.000 0.200 146 E C 0.267 176.961 176.600 0.157 0.000 1.011 146 E CA -0.158 56.329 56.400 0.145 0.000 0.912 146 E CB 0.701 30.489 29.700 0.147 0.000 0.953 146 E HN 0.607 nan 8.360 nan 0.000 0.494 147 S N 1.318 117.125 115.700 0.178 0.000 2.579 147 S HA 0.064 4.566 4.470 0.054 0.000 0.275 147 S C 0.203 174.927 174.600 0.206 0.000 1.345 147 S CA -0.152 58.147 58.200 0.165 0.000 1.031 147 S CB 1.041 64.326 63.200 0.142 0.000 0.892 147 S HN 0.065 nan 8.310 nan 0.000 0.529 148 T N 3.746 118.407 114.554 0.179 0.000 2.871 148 T HA 0.288 4.670 4.350 0.054 0.000 0.296 148 T C 0.306 175.093 174.700 0.145 0.000 0.998 148 T CA 0.322 62.529 62.100 0.179 0.000 1.162 148 T CB -0.874 68.090 68.868 0.160 0.000 0.947 148 T HN 0.524 nan 8.240 nan 0.000 0.536 149 I N -0.635 119.962 120.570 0.045 0.000 2.994 149 I HA 0.604 4.806 4.170 0.054 0.000 0.306 149 I C 0.017 176.062 176.117 -0.120 0.000 1.195 149 I CA -1.404 59.820 61.300 -0.127 0.000 1.001 149 I CB 2.305 40.104 38.000 -0.334 0.000 1.244 149 I HN 0.466 nan 8.210 nan 0.000 0.437 150 T N 0.816 115.270 114.554 -0.168 0.000 2.869 150 T HA 0.415 4.797 4.350 0.054 0.000 0.295 150 T C -2.555 172.085 174.700 -0.101 0.000 0.987 150 T CA -1.597 60.434 62.100 -0.114 0.000 1.109 150 T CB 0.387 69.175 68.868 -0.134 0.000 0.932 150 T HN 0.427 nan 8.240 nan 0.000 0.518 151 P HA 0.165 nan 4.420 nan 0.000 0.263 151 P C 1.225 178.493 177.300 -0.053 0.000 1.168 151 P CA 1.243 64.324 63.100 -0.032 0.000 0.759 151 P CB -0.035 31.676 31.700 0.018 0.000 0.782 152 G N 1.728 110.487 108.800 -0.068 0.000 2.176 152 G HA2 -0.294 3.699 3.960 0.054 0.000 0.253 152 G HA3 -0.294 3.699 3.960 0.054 0.000 0.253 152 G C 1.136 175.975 174.900 -0.103 0.000 0.979 152 G CA 0.597 45.657 45.100 -0.067 0.000 0.641 152 G HN 0.483 nan 8.290 nan 0.000 0.530 153 T N 0.930 115.388 114.554 -0.161 0.000 2.812 153 T HA -0.034 4.348 4.350 0.054 0.000 0.264 153 T C 2.603 177.203 174.700 -0.166 0.000 1.042 153 T CA 2.271 64.249 62.100 -0.203 0.000 1.140 153 T CB -0.407 68.274 68.868 -0.312 0.000 0.870 153 T HN 0.483 nan 8.240 nan 0.000 0.445 154 T N 2.505 116.958 114.554 -0.169 0.000 2.622 154 T HA -0.118 4.264 4.350 0.054 0.000 0.266 154 T C 1.865 176.534 174.700 -0.052 0.000 1.047 154 T CA 1.091 63.131 62.100 -0.100 0.000 1.159 154 T CB -0.299 68.524 68.868 -0.075 0.000 0.863 154 T HN 0.396 nan 8.240 nan 0.000 0.422 155 E N 0.865 121.036 120.200 -0.049 0.000 2.338 155 E HA 0.027 4.409 4.350 0.054 0.000 0.197 155 E C 1.670 178.248 176.600 -0.037 0.000 1.007 155 E CA 0.591 56.971 56.400 -0.034 0.000 0.849 155 E CB -0.238 29.444 29.700 -0.029 0.000 0.774 155 E HN 0.572 nan 8.360 nan 0.000 0.506 156 G N 1.517 110.285 108.800 -0.054 0.000 3.434 156 G HA2 0.153 4.145 3.960 0.054 0.000 0.192 156 G HA3 0.153 4.145 3.960 0.054 0.000 0.192 156 G C 1.352 176.218 174.900 -0.057 0.000 1.704 156 G CA 0.389 45.458 45.100 -0.053 0.000 0.936 156 G HN 0.183 nan 8.290 nan 0.000 0.623 157 M N 0.322 119.877 119.600 -0.076 0.000 2.116 157 M HA -0.041 4.471 4.480 0.054 0.000 0.255 157 M C 2.412 178.672 176.300 -0.068 0.000 1.075 157 M CA 2.947 58.202 55.300 -0.075 0.000 1.087 157 M CB -0.681 31.858 32.600 -0.102 0.000 1.340 157 M HN 0.312 nan 8.290 nan 0.000 0.402 158 A N 0.755 123.524 122.820 -0.085 0.000 1.865 158 A HA -0.198 4.154 4.320 0.054 0.000 0.217 158 A C 2.371 179.951 177.584 -0.006 0.000 1.191 158 A CA 2.282 54.282 52.037 -0.062 0.000 0.623 158 A CB -0.949 18.005 19.000 -0.077 0.000 0.826 158 A HN 0.667 nan 8.150 nan 0.000 0.444 159 K N -0.624 119.784 120.400 0.012 0.000 2.032 159 K HA -0.233 4.119 4.320 0.054 0.000 0.209 159 K C 2.272 178.903 176.600 0.050 0.000 1.048 159 K CA 1.971 58.293 56.287 0.060 0.000 0.927 159 K CB -0.232 32.283 32.500 0.027 0.000 0.712 159 K HN 0.652 nan 8.250 nan 0.000 0.441 160 Q N 0.429 120.235 119.800 0.009 0.000 2.170 160 Q HA -0.128 4.244 4.340 0.054 0.000 0.203 160 Q C 2.145 178.144 176.000 -0.002 0.000 0.976 160 Q CA 1.587 57.392 55.803 0.002 0.000 0.858 160 Q CB -0.114 28.615 28.738 -0.015 0.000 0.907 160 Q HN 0.549 nan 8.270 nan 0.000 0.433 161 I N -2.037 118.524 120.570 -0.014 0.000 2.585 161 I HA -0.135 4.067 4.170 0.054 0.000 0.254 161 I C 1.758 177.855 176.117 -0.033 0.000 1.129 161 I CA 0.622 61.903 61.300 -0.031 0.000 1.455 161 I CB -0.017 37.955 38.000 -0.047 0.000 1.111 161 I HN 0.131 nan 8.210 nan 0.000 0.433 162 L N 1.919 123.132 121.223 -0.016 0.000 2.042 162 L HA -0.171 4.201 4.340 0.054 0.000 0.210 162 L C 2.518 179.395 176.870 0.012 0.000 1.076 162 L CA 1.971 56.790 54.840 -0.035 0.000 0.749 162 L CB -0.867 41.199 42.059 0.012 0.000 0.893 162 L HN 0.339 nan 8.230 nan 0.000 0.432 163 E N -1.310 118.950 120.200 0.100 0.000 2.158 163 E HA -0.200 4.182 4.350 0.054 0.000 0.191 163 E C 1.988 178.609 176.600 0.036 0.000 0.982 163 E CA 0.689 57.157 56.400 0.115 0.000 0.823 163 E CB -0.019 29.754 29.700 0.121 0.000 0.766 163 E HN 0.529 nan 8.360 nan 0.000 0.468 164 E N 0.953 121.156 120.200 0.005 0.000 2.070 164 E HA -0.234 4.148 4.350 0.054 0.000 0.197 164 E C 1.875 178.451 176.600 -0.041 0.000 1.004 164 E CA 1.068 57.456 56.400 -0.019 0.000 0.805 164 E CB 0.206 29.888 29.700 -0.030 0.000 0.744 164 E HN 0.110 nan 8.360 nan 0.000 0.451 165 E N -0.382 119.780 120.200 -0.063 0.000 2.208 165 E HA -0.096 4.286 4.350 0.054 0.000 0.193 165 E C 2.061 178.598 176.600 -0.104 0.000 0.988 165 E CA 1.260 57.599 56.400 -0.102 0.000 0.828 165 E CB 0.177 29.793 29.700 -0.140 0.000 0.763 165 E HN 0.284 nan 8.360 nan 0.000 0.478 166 S N -1.757 113.898 115.700 -0.075 0.000 2.506 166 S HA 0.238 4.741 4.470 0.054 0.000 0.219 166 S C 1.654 176.245 174.600 -0.015 0.000 1.031 166 S CA 0.681 58.841 58.200 -0.066 0.000 0.911 166 S CB 0.696 63.839 63.200 -0.094 0.000 0.812 166 S HN 0.216 nan 8.310 nan 0.000 0.497 167 G N 1.288 110.094 108.800 0.009 0.000 2.155 167 G HA2 -0.219 3.773 3.960 0.054 0.000 0.257 167 G HA3 -0.219 3.773 3.960 0.054 0.000 0.257 167 G C -0.101 174.837 174.900 0.063 0.000 0.983 167 G CA 0.749 45.864 45.100 0.026 0.000 0.676 167 G HN 0.571 nan 8.290 nan 0.000 0.528 168 L N -0.726 120.573 121.223 0.127 0.000 2.332 168 L HA 0.715 5.087 4.340 0.054 0.000 0.269 168 L C 0.040 177.066 176.870 0.260 0.000 1.016 168 L CA -1.292 53.676 54.840 0.212 0.000 0.809 168 L CB 1.389 43.638 42.059 0.316 0.000 1.280 168 L HN -0.189 nan 8.230 nan 0.000 0.447 169 K N 1.403 121.859 120.400 0.093 0.000 2.274 169 K HA 0.537 4.889 4.320 0.054 0.000 0.262 169 K C -0.560 175.678 176.600 -0.603 0.000 0.961 169 K CA -0.537 55.680 56.287 -0.117 0.000 0.833 169 K CB 1.917 34.358 32.500 -0.099 0.000 1.102 169 K HN 0.670 nan 8.250 nan 0.000 0.436 170 A N 1.016 123.307 122.820 -0.880 0.000 2.546 170 A HA 0.378 4.730 4.320 0.054 0.000 0.243 170 A C 1.234 178.461 177.584 -0.595 0.000 1.063 170 A CA 1.172 52.470 52.037 -1.232 0.000 0.757 170 A CB -0.597 18.074 19.000 -0.549 0.000 0.991 170 A HN 0.986 nan 8.150 nan 0.000 0.503 171 G N 1.560 110.059 108.800 -0.501 0.000 2.143 171 G HA2 -0.233 3.759 3.960 0.054 0.000 0.248 171 G HA3 -0.233 3.759 3.960 0.054 0.000 0.248 171 G C 0.292 175.080 174.900 -0.187 0.000 0.991 171 G CA 0.969 45.925 45.100 -0.241 0.000 0.689 171 G HN 0.853 nan 8.290 nan 0.000 0.522 172 E N -1.503 118.560 120.200 -0.227 0.000 3.844 172 E HA 0.047 4.429 4.350 0.054 0.000 0.201 172 E C 1.118 177.670 176.600 -0.080 0.000 1.278 172 E CA 0.077 56.402 56.400 -0.125 0.000 1.565 172 E CB 0.122 29.758 29.700 -0.106 0.000 1.543 172 E HN 0.201 nan 8.360 nan 0.000 0.584 173 D N 0.501 120.854 120.400 -0.079 0.000 2.240 173 D HA 0.045 4.718 4.640 0.054 0.000 0.206 173 D C 0.510 176.911 176.300 0.169 0.000 0.963 173 D CA 0.829 54.870 54.000 0.068 0.000 0.863 173 D CB 0.467 41.371 40.800 0.174 0.000 0.973 173 D HN 0.081 nan 8.370 nan 0.000 0.501 174 F N -0.513 119.438 119.950 0.001 0.000 2.626 174 F HA 0.723 5.282 4.527 0.053 0.000 0.311 174 F C -1.099 174.705 175.800 0.006 0.000 1.088 174 F CA -1.858 56.144 58.000 0.003 0.000 0.949 174 F CB 1.236 40.237 39.000 0.002 0.000 1.322 174 F HN -0.194 nan 8.300 nan 0.000 0.461 175 A N 2.685 125.632 122.820 0.212 0.000 2.310 175 A HA 0.760 5.112 4.320 0.054 0.000 0.299 175 A C -1.263 176.464 177.584 0.238 0.000 1.147 175 A CA -0.692 51.420 52.037 0.126 0.000 0.818 175 A CB 0.913 19.973 19.000 0.100 0.000 1.096 175 A HN 0.933 nan 8.150 nan 0.000 0.495 176 L N 1.366 122.677 121.223 0.147 0.000 2.438 176 L HA 0.727 5.099 4.340 0.054 0.000 0.270 176 L C -0.143 176.798 176.870 0.119 0.000 0.972 176 L CA -0.305 54.637 54.840 0.171 0.000 0.831 176 L CB 1.903 44.058 42.059 0.161 0.000 1.273 176 L HN 0.964 nan 8.230 nan 0.000 0.405 177 A N 1.996 124.901 122.820 0.141 0.000 2.564 177 A HA 0.738 5.090 4.320 0.054 0.000 0.288 177 A C -2.074 175.627 177.584 0.194 0.000 1.164 177 A CA -0.458 51.665 52.037 0.143 0.000 0.712 177 A CB 1.825 20.907 19.000 0.136 0.000 1.303 177 A HN 0.758 nan 8.150 nan 0.000 0.418 178 H N -0.318 118.777 119.070 0.042 0.000 2.589 178 H HA 0.746 5.336 4.556 0.056 0.000 0.351 178 H C -0.738 174.582 175.328 -0.015 0.000 1.074 178 H CA -0.097 55.964 56.048 0.021 0.000 1.203 178 H CB 1.701 31.463 29.762 0.001 0.000 1.558 178 H HN 1.012 nan 8.280 nan 0.000 0.522 179 A N 6.971 129.566 122.820 -0.375 0.000 2.815 179 A HA 0.371 4.723 4.320 0.054 0.000 0.318 179 A C -2.909 174.364 177.584 -0.518 0.000 1.186 179 A CA -1.567 50.171 52.037 -0.499 0.000 0.754 179 A CB 0.293 18.926 19.000 -0.611 0.000 1.151 179 A HN 0.570 nan 8.150 nan 0.000 0.452 180 P HA 0.107 nan 4.420 nan 0.000 0.265 180 P C -0.444 176.747 177.300 -0.182 0.000 1.193 180 P CA 0.414 63.312 63.100 -0.336 0.000 0.765 180 P CB 0.963 32.516 31.700 -0.244 0.000 0.823 181 E N 2.958 123.112 120.200 -0.077 0.000 2.070 181 E HA 0.221 4.603 4.350 0.054 0.000 0.261 181 E C -0.514 176.089 176.600 0.005 0.000 0.926 181 E CA -0.616 55.763 56.400 -0.035 0.000 0.760 181 E CB 0.107 29.808 29.700 0.002 0.000 1.133 181 E HN 0.122 nan 8.360 nan 0.000 0.420 182 R N 2.380 122.877 120.500 -0.006 0.000 2.291 182 R HA 0.393 4.765 4.340 0.054 0.000 0.333 182 R C -1.096 175.248 176.300 0.074 0.000 1.082 182 R CA -0.056 56.044 56.100 0.000 0.000 0.948 182 R CB 0.830 31.077 30.300 -0.089 0.000 1.009 182 R HN 0.248 nan 8.270 nan 0.000 0.460 183 V N 4.585 124.545 119.914 0.078 0.000 2.969 183 V HA 0.424 4.577 4.120 0.054 0.000 0.304 183 V C -1.249 174.887 176.094 0.071 0.000 1.192 183 V CA -0.900 61.460 62.300 0.100 0.000 0.962 183 V CB 2.230 34.101 31.823 0.080 0.000 1.045 183 V HN 0.782 nan 8.190 nan 0.000 0.428 184 M N 6.957 126.596 119.600 0.065 0.000 2.243 184 M HA 0.673 5.186 4.480 0.054 0.000 0.324 184 M C -0.887 175.425 176.300 0.020 0.000 1.031 184 M CA -0.625 54.694 55.300 0.033 0.000 0.949 184 M CB 1.742 34.361 32.600 0.030 0.000 1.615 184 M HN 0.536 nan 8.290 nan 0.000 0.430 185 V N 3.751 123.662 119.914 -0.005 0.000 2.694 185 V HA 0.494 4.646 4.120 0.054 0.000 0.306 185 V C 1.113 177.204 176.094 -0.004 0.000 1.054 185 V CA 0.719 63.017 62.300 -0.003 0.000 1.161 185 V CB -0.380 31.396 31.823 -0.079 0.000 0.916 185 V HN 1.248 nan 8.190 nan 0.000 0.490 186 G N 3.859 112.669 108.800 0.016 0.000 2.349 186 G HA2 -0.186 3.806 3.960 0.054 0.000 0.213 186 G HA3 -0.186 3.806 3.960 0.054 0.000 0.213 186 G C 0.648 175.548 174.900 0.001 0.000 1.044 186 G CA 0.075 45.178 45.100 0.004 0.000 0.633 186 G HN 0.655 nan 8.290 nan 0.000 0.506 187 R N 0.166 120.666 120.500 0.000 0.000 2.662 187 R HA 0.521 4.893 4.340 0.054 0.000 0.396 187 R C 1.663 177.953 176.300 -0.017 0.000 1.096 187 R CA -0.346 55.747 56.100 -0.010 0.000 1.081 187 R CB -0.284 30.011 30.300 -0.008 0.000 1.382 187 R HN 0.399 nan 8.270 nan 0.000 0.580 188 L N 0.921 122.143 121.223 -0.002 0.000 1.933 188 L HA -0.164 4.208 4.340 0.054 0.000 0.220 188 L C 2.126 178.976 176.870 -0.033 0.000 1.078 188 L CA 1.963 56.803 54.840 0.001 0.000 0.773 188 L CB -0.850 41.224 42.059 0.024 0.000 0.890 188 L HN 0.166 nan 8.230 nan 0.000 0.434 189 L N -0.477 120.723 121.223 -0.039 0.000 1.997 189 L HA -0.307 4.065 4.340 0.054 0.000 0.216 189 L C 2.556 179.379 176.870 -0.078 0.000 1.074 189 L CA 2.333 57.139 54.840 -0.057 0.000 0.763 189 L CB -0.872 41.158 42.059 -0.049 0.000 0.890 189 L HN 0.463 nan 8.230 nan 0.000 0.434 190 K N -0.456 119.895 120.400 -0.082 0.000 2.243 190 K HA -0.070 4.282 4.320 0.054 0.000 0.201 190 K C 1.531 178.008 176.600 -0.204 0.000 1.051 190 K CA 1.297 57.518 56.287 -0.111 0.000 0.970 190 K CB -0.413 32.038 32.500 -0.082 0.000 0.755 190 K HN 0.370 nan 8.250 nan 0.000 0.465 191 N N 1.367 119.928 118.700 -0.232 0.000 2.104 191 N HA -0.117 4.655 4.740 0.054 0.000 0.190 191 N C 1.862 177.060 175.510 -0.520 0.000 1.024 191 N CA 1.443 54.188 53.050 -0.507 0.000 0.853 191 N CB -0.213 38.162 38.487 -0.186 0.000 1.008 191 N HN 0.141 nan 8.380 nan 0.000 0.424 192 I N 1.179 121.633 120.570 -0.193 0.000 2.076 192 I HA -0.302 3.900 4.170 0.054 0.000 0.237 192 I C 2.378 178.429 176.117 -0.110 0.000 1.059 192 I CA 1.352 62.593 61.300 -0.098 0.000 1.317 192 I CB -0.357 37.601 38.000 -0.071 0.000 1.037 192 I HN 0.133 nan 8.210 nan 0.000 0.398 193 R N 0.450 120.881 120.500 -0.114 0.000 2.103 193 R HA -0.194 4.178 4.340 0.054 0.000 0.242 193 R C 1.976 178.225 176.300 -0.084 0.000 1.142 193 R CA 1.616 57.668 56.100 -0.080 0.000 0.960 193 R CB -0.196 30.059 30.300 -0.074 0.000 0.858 193 R HN 0.527 nan 8.270 nan 0.000 0.439 194 E N -0.859 119.241 120.200 -0.166 0.000 2.431 194 E HA 0.015 4.397 4.350 0.054 0.000 0.200 194 E C 0.151 176.708 176.600 -0.071 0.000 0.995 194 E CA 0.024 56.346 56.400 -0.130 0.000 0.915 194 E CB 0.440 30.058 29.700 -0.136 0.000 0.930 194 E HN 0.581 nan 8.360 nan 0.000 0.496 195 H N -0.478 118.588 119.070 -0.007 0.000 2.676 195 H HA 0.357 4.931 4.556 0.031 0.000 0.352 195 H C -0.614 174.707 175.328 -0.013 0.000 1.193 195 H CA -1.218 54.824 56.048 -0.010 0.000 1.243 195 H CB 0.907 30.662 29.762 -0.012 0.000 1.751 195 H HN -0.267 nan 8.280 nan 0.000 0.567 196 D N 1.047 121.538 120.400 0.152 0.000 2.414 196 D HA 0.084 4.756 4.640 0.054 0.000 0.242 196 D C 0.088 176.413 176.300 0.041 0.000 1.129 196 D CA -0.031 54.007 54.000 0.063 0.000 0.885 196 D CB 0.930 41.743 40.800 0.022 0.000 1.198 196 D HN 0.331 nan 8.370 nan 0.000 0.437 197 R N 2.214 122.722 120.500 0.012 0.000 2.255 197 R HA 0.280 4.652 4.340 0.054 0.000 0.326 197 R C -0.693 175.555 176.300 -0.087 0.000 0.986 197 R CA -0.618 55.451 56.100 -0.053 0.000 0.847 197 R CB 0.267 30.525 30.300 -0.070 0.000 1.111 197 R HN 0.281 nan 8.270 nan 0.000 0.452 198 I N 5.349 125.846 120.570 -0.122 0.000 2.471 198 I HA 0.200 4.402 4.170 0.054 0.000 0.286 198 I C -0.274 175.735 176.117 -0.179 0.000 1.079 198 I CA -0.323 60.903 61.300 -0.123 0.000 1.398 198 I CB 0.899 38.825 38.000 -0.124 0.000 1.403 198 I HN 0.261 nan 8.210 nan 0.000 0.530 199 V N 5.434 125.280 119.914 -0.114 0.000 2.524 199 V HA 0.671 4.823 4.120 0.054 0.000 0.297 199 V C 0.248 176.329 176.094 -0.022 0.000 1.035 199 V CA -0.557 61.684 62.300 -0.097 0.000 0.867 199 V CB 1.905 33.706 31.823 -0.038 0.000 1.004 199 V HN 0.941 nan 8.190 nan 0.000 0.426 200 G N 2.633 111.431 108.800 -0.003 0.000 2.702 200 G HA2 0.646 4.638 3.960 0.054 0.000 0.295 200 G HA3 0.646 4.638 3.960 0.054 0.000 0.295 200 G C -0.079 174.861 174.900 0.067 0.000 1.446 200 G CA -0.139 44.983 45.100 0.037 0.000 0.983 200 G HN 0.975 nan 8.290 nan 0.000 0.520 201 G N 1.047 109.882 108.800 0.059 0.000 2.502 201 G HA2 0.449 4.441 3.960 0.054 0.000 0.305 201 G HA3 0.449 4.441 3.960 0.054 0.000 0.305 201 G C 1.284 176.207 174.900 0.040 0.000 1.190 201 G CA -0.605 44.532 45.100 0.060 0.000 0.933 201 G HN 1.021 nan 8.290 nan 0.000 0.503 202 I N -2.258 118.329 120.570 0.028 0.000 2.756 202 I HA 0.150 4.352 4.170 0.054 0.000 0.262 202 I C -0.196 175.917 176.117 -0.006 0.000 1.225 202 I CA 0.396 61.699 61.300 0.005 0.000 1.472 202 I CB -0.479 37.513 38.000 -0.014 0.000 1.094 202 I HN 0.378 nan 8.210 nan 0.000 0.454 203 D N -1.429 118.970 120.400 -0.001 0.000 2.615 203 D HA 0.170 4.842 4.640 0.054 0.000 0.267 203 D C 0.554 176.858 176.300 0.008 0.000 1.236 203 D CA -0.679 53.319 54.000 -0.004 0.000 0.839 203 D CB 0.706 41.495 40.800 -0.019 0.000 1.380 203 D HN -0.250 nan 8.370 nan 0.000 0.433 204 E N 0.325 120.529 120.200 0.007 0.000 2.070 204 E HA -0.244 4.138 4.350 0.054 0.000 0.197 204 E C 1.963 178.574 176.600 0.018 0.000 1.004 204 E CA 1.905 58.313 56.400 0.014 0.000 0.805 204 E CB -0.595 29.112 29.700 0.010 0.000 0.744 204 E HN 0.582 nan 8.360 nan 0.000 0.451 205 A N 0.443 123.269 122.820 0.011 0.000 1.883 205 A HA -0.194 4.159 4.320 0.054 0.000 0.217 205 A C 2.494 180.094 177.584 0.026 0.000 1.186 205 A CA 2.271 54.317 52.037 0.014 0.000 0.624 205 A CB -0.683 18.319 19.000 0.004 0.000 0.822 205 A HN 0.282 nan 8.150 nan 0.000 0.444 206 S N -0.842 114.872 115.700 0.025 0.000 2.399 206 S HA -0.146 4.356 4.470 0.054 0.000 0.231 206 S C 2.136 176.773 174.600 0.062 0.000 1.022 206 S CA 1.801 60.028 58.200 0.045 0.000 0.983 206 S CB -0.609 62.616 63.200 0.041 0.000 0.803 206 S HN 0.873 nan 8.310 nan 0.000 0.480 207 T N 1.112 115.697 114.554 0.052 0.000 2.896 207 T HA 0.032 4.414 4.350 0.054 0.000 0.263 207 T C 1.766 176.509 174.700 0.071 0.000 1.050 207 T CA 0.732 62.870 62.100 0.063 0.000 1.140 207 T CB -0.154 68.743 68.868 0.048 0.000 0.877 207 T HN 0.067 nan 8.240 nan 0.000 0.457 208 K N 0.602 121.036 120.400 0.056 0.000 2.097 208 K HA 0.046 4.398 4.320 0.054 0.000 0.205 208 K C 2.535 179.176 176.600 0.067 0.000 1.050 208 K CA 0.892 57.214 56.287 0.058 0.000 0.938 208 K CB -0.339 32.187 32.500 0.043 0.000 0.718 208 K HN 0.247 nan 8.250 nan 0.000 0.442 209 R N 1.226 121.764 120.500 0.062 0.000 2.096 209 R HA -0.024 4.349 4.340 0.054 0.000 0.235 209 R C 1.924 178.269 176.300 0.074 0.000 1.127 209 R CA 1.641 57.776 56.100 0.057 0.000 0.968 209 R CB -0.636 29.693 30.300 0.049 0.000 0.861 209 R HN 0.171 nan 8.270 nan 0.000 0.440 210 A N -0.479 122.410 122.820 0.114 0.000 1.897 210 A HA -0.030 4.322 4.320 0.054 0.000 0.215 210 A C 2.270 180.007 177.584 0.256 0.000 1.181 210 A CA 1.384 53.540 52.037 0.199 0.000 0.620 210 A CB -0.673 18.480 19.000 0.254 0.000 0.821 210 A HN 0.138 nan 8.150 nan 0.000 0.443 211 V N 0.634 120.662 119.914 0.190 0.000 2.317 211 V HA -0.361 3.791 4.120 0.054 0.000 0.251 211 V C 2.376 178.574 176.094 0.174 0.000 1.065 211 V CA 2.515 64.922 62.300 0.179 0.000 1.049 211 V CB -1.000 30.890 31.823 0.112 0.000 0.651 211 V HN 0.661 nan 8.190 nan 0.000 0.450 212 E N -0.519 119.759 120.200 0.130 0.000 2.110 212 E HA -0.227 4.156 4.350 0.054 0.000 0.193 212 E C 2.112 178.801 176.600 0.149 0.000 0.988 212 E CA 1.160 57.632 56.400 0.121 0.000 0.804 212 E CB -0.211 29.543 29.700 0.090 0.000 0.745 212 E HN 0.420 nan 8.360 nan 0.000 0.458 213 L N -0.154 121.099 121.223 0.049 0.000 2.027 213 L HA -0.169 4.203 4.340 0.054 0.000 0.206 213 L C 1.716 178.564 176.870 -0.037 0.000 1.074 213 L CA 1.828 56.567 54.840 -0.168 0.000 0.745 213 L CB -0.353 41.404 42.059 -0.505 0.000 0.898 213 L HN 0.106 nan 8.230 nan 0.000 0.433 214 Y N -1.633 118.835 120.300 0.280 0.000 2.476 214 Y HA 0.067 4.645 4.550 0.048 0.000 0.283 214 Y C 2.575 178.591 175.900 0.194 0.000 1.109 214 Y CA 0.760 59.019 58.100 0.266 0.000 1.246 214 Y CB -0.591 37.969 38.460 0.166 0.000 1.068 214 Y HN 0.069 nan 8.280 nan 0.000 0.552 215 S N 1.039 116.900 115.700 0.269 0.000 2.369 215 S HA -0.194 4.308 4.470 0.054 0.000 0.225 215 S C -0.382 174.294 174.600 0.126 0.000 1.043 215 S CA 1.999 60.298 58.200 0.165 0.000 1.074 215 S CB -1.462 61.810 63.200 0.119 0.000 0.962 215 S HN 0.306 nan 8.310 nan 0.000 0.433 216 P HA -0.088 nan 4.420 nan 0.000 0.217 216 P C 1.608 178.947 177.300 0.066 0.000 1.148 216 P CA 1.159 64.274 63.100 0.025 0.000 0.828 216 P CB -0.367 31.257 31.700 -0.126 0.000 0.783 217 V N -4.680 115.324 119.914 0.149 0.000 3.380 217 V HA -0.000 4.152 4.120 0.054 0.000 0.268 217 V C 0.906 177.026 176.094 0.044 0.000 1.168 217 V CA 0.660 63.013 62.300 0.089 0.000 1.156 217 V CB -1.293 30.562 31.823 0.053 0.000 0.785 217 V HN -0.059 nan 8.190 nan 0.000 0.487 218 L N 2.301 123.557 121.223 0.055 0.000 2.292 218 L HA 0.512 4.884 4.340 0.054 0.000 0.284 218 L C 0.492 177.369 176.870 0.013 0.000 1.065 218 L CA 0.235 55.096 54.840 0.034 0.000 0.806 218 L CB 1.525 43.617 42.059 0.054 0.000 1.175 218 L HN 0.355 nan 8.230 nan 0.000 0.431 219 T N 0.013 114.566 114.554 -0.003 0.000 3.241 219 T HA 0.505 4.887 4.350 0.054 0.000 0.387 219 T C 0.349 175.044 174.700 -0.009 0.000 1.451 219 T CA -0.403 61.693 62.100 -0.008 0.000 1.363 219 T CB 0.672 69.530 68.868 -0.017 0.000 1.074 219 T HN 0.450 nan 8.240 nan 0.000 0.598 220 V N 0.742 120.657 119.914 0.001 0.000 0.350 220 V HA -0.079 4.073 4.120 0.054 0.000 0.092 220 V C 1.476 177.580 176.094 0.016 0.000 2.839 220 V CA 0.819 63.122 62.300 0.004 0.000 3.865 220 V CB -1.840 29.981 31.823 -0.004 0.000 1.108 220 V HN 1.055 nan 8.190 nan 0.000 1.168 221 G N 0.887 109.698 108.800 0.018 0.000 2.503 221 G HA2 0.545 4.537 3.960 0.054 0.000 0.257 221 G HA3 0.545 4.537 3.960 0.054 0.000 0.257 221 G C -0.494 174.430 174.900 0.040 0.000 1.214 221 G CA 0.104 45.227 45.100 0.039 0.000 0.839 221 G HN 0.426 nan 8.290 nan 0.000 0.559 222 Q N -0.610 119.215 119.800 0.042 0.000 2.359 222 Q HA 0.479 4.851 4.340 0.054 0.000 0.275 222 Q C -0.836 175.190 176.000 0.043 0.000 1.082 222 Q CA -0.945 54.882 55.803 0.040 0.000 0.849 222 Q CB 2.732 31.488 28.738 0.030 0.000 1.377 222 Q HN 0.319 nan 8.270 nan 0.000 0.452 223 V N 2.029 121.973 119.914 0.050 0.000 2.546 223 V HA 0.271 4.423 4.120 0.054 0.000 0.284 223 V C -0.004 176.104 176.094 0.023 0.000 1.050 223 V CA -0.246 62.082 62.300 0.045 0.000 0.981 223 V CB 0.914 32.786 31.823 0.082 0.000 0.990 223 V HN 0.559 nan 8.190 nan 0.000 0.474 224 I N 7.681 128.252 120.570 0.001 0.000 2.310 224 I HA 0.290 4.492 4.170 0.054 0.000 0.287 224 I C -2.220 173.892 176.117 -0.008 0.000 1.073 224 I CA -1.729 59.567 61.300 -0.007 0.000 1.216 224 I CB 1.348 39.336 38.000 -0.022 0.000 1.415 224 I HN 0.430 nan 8.210 nan 0.000 0.480 225 P HA 0.333 nan 4.420 nan 0.000 0.280 225 P C -0.715 176.589 177.300 0.007 0.000 1.244 225 P CA -0.186 62.922 63.100 0.014 0.000 0.784 225 P CB 1.434 33.150 31.700 0.026 0.000 0.913 226 M N 0.316 119.921 119.600 0.009 0.000 3.767 226 M HA 0.475 4.988 4.480 0.054 0.000 0.327 226 M C -0.774 175.537 176.300 0.017 0.000 1.529 226 M CA -0.925 54.380 55.300 0.009 0.000 0.871 226 M CB 1.253 33.853 32.600 -0.000 0.000 2.008 226 M HN 0.192 nan 8.290 nan 0.000 0.485 227 S N 0.603 116.314 115.700 0.018 0.000 2.632 227 S HA 0.690 5.192 4.470 0.054 0.000 0.267 227 S C 0.942 175.565 174.600 0.038 0.000 1.276 227 S CA -0.103 58.112 58.200 0.024 0.000 0.998 227 S CB 1.397 64.607 63.200 0.017 0.000 0.953 227 S HN 1.006 nan 8.310 nan 0.000 0.547 228 A N 2.066 124.914 122.820 0.046 0.000 1.858 228 A HA -0.022 4.330 4.320 0.054 0.000 0.216 228 A C 2.287 179.911 177.584 0.067 0.000 1.190 228 A CA 2.213 54.295 52.037 0.076 0.000 0.617 228 A CB -2.085 16.952 19.000 0.061 0.000 0.827 228 A HN 0.946 nan 8.150 nan 0.000 0.443 229 T N 0.699 115.271 114.554 0.029 0.000 2.684 229 T HA -0.106 4.276 4.350 0.054 0.000 0.267 229 T C 2.190 176.909 174.700 0.032 0.000 1.036 229 T CA 1.876 63.987 62.100 0.018 0.000 1.148 229 T CB -0.678 68.194 68.868 0.006 0.000 0.863 229 T HN 0.646 nan 8.240 nan 0.000 0.436 230 A N 1.584 124.420 122.820 0.028 0.000 1.948 230 A HA 0.050 4.403 4.320 0.054 0.000 0.220 230 A C 2.654 180.253 177.584 0.024 0.000 1.177 230 A CA 2.023 54.072 52.037 0.019 0.000 0.636 230 A CB -1.150 17.856 19.000 0.010 0.000 0.815 230 A HN 0.559 nan 8.150 nan 0.000 0.449 231 A N -0.151 122.700 122.820 0.052 0.000 1.855 231 A HA -0.152 4.200 4.320 0.054 0.000 0.215 231 A C 1.896 179.558 177.584 0.130 0.000 1.191 231 A CA 1.636 53.710 52.037 0.062 0.000 0.613 231 A CB -0.574 18.460 19.000 0.057 0.000 0.829 231 A HN 0.615 nan 8.150 nan 0.000 0.442 232 E N -0.320 120.008 120.200 0.214 0.000 2.110 232 E HA -0.119 4.264 4.350 0.054 0.000 0.193 232 E C 1.866 178.513 176.600 0.078 0.000 0.988 232 E CA 1.268 57.766 56.400 0.162 0.000 0.804 232 E CB -0.280 29.421 29.700 0.003 0.000 0.745 232 E HN 0.372 nan 8.360 nan 0.000 0.458 233 V N 1.145 121.085 119.914 0.045 0.000 2.515 233 V HA -0.234 3.918 4.120 0.054 0.000 0.250 233 V C 2.190 178.277 176.094 -0.012 0.000 1.058 233 V CA 2.007 64.320 62.300 0.021 0.000 1.064 233 V CB -0.657 31.176 31.823 0.016 0.000 0.675 233 V HN 0.349 nan 8.190 nan 0.000 0.461 234 T N -0.416 114.126 114.554 -0.020 0.000 2.684 234 T HA -0.229 4.153 4.350 0.054 0.000 0.267 234 T C 2.050 176.717 174.700 -0.055 0.000 1.036 234 T CA 1.554 63.616 62.100 -0.062 0.000 1.148 234 T CB -0.238 68.593 68.868 -0.061 0.000 0.863 234 T HN 0.304 nan 8.240 nan 0.000 0.436 235 K N 0.922 121.318 120.400 -0.006 0.000 2.020 235 K HA -0.180 4.172 4.320 0.054 0.000 0.212 235 K C 2.620 179.229 176.600 0.015 0.000 1.050 235 K CA 2.271 58.567 56.287 0.015 0.000 0.929 235 K CB -0.844 31.700 32.500 0.073 0.000 0.714 235 K HN 0.580 nan 8.250 nan 0.000 0.443 236 T N -1.268 113.304 114.554 0.030 0.000 2.777 236 T HA -0.038 4.344 4.350 0.054 0.000 0.266 236 T C 2.104 176.778 174.700 -0.044 0.000 1.040 236 T CA 1.436 63.551 62.100 0.026 0.000 1.141 236 T CB -0.376 68.528 68.868 0.060 0.000 0.868 236 T HN 0.231 nan 8.240 nan 0.000 0.444 237 A N 2.791 125.559 122.820 -0.088 0.000 1.930 237 A HA -0.103 4.250 4.320 0.054 0.000 0.217 237 A C 2.363 179.822 177.584 -0.209 0.000 1.175 237 A CA 1.698 53.629 52.037 -0.178 0.000 0.627 237 A CB -0.759 18.072 19.000 -0.281 0.000 0.815 237 A HN 0.865 nan 8.150 nan 0.000 0.443 238 E N 0.031 120.126 120.200 -0.174 0.000 2.118 238 E HA -0.244 4.138 4.350 0.054 0.000 0.195 238 E C 1.364 177.942 176.600 -0.037 0.000 0.992 238 E CA 1.436 57.760 56.400 -0.126 0.000 0.804 238 E CB -0.518 29.121 29.700 -0.102 0.000 0.741 238 E HN 0.576 nan 8.360 nan 0.000 0.458 239 N N 0.440 119.123 118.700 -0.028 0.000 2.250 239 N HA -0.051 4.721 4.740 0.054 0.000 0.181 239 N C 1.836 177.330 175.510 -0.027 0.000 1.017 239 N CA 1.506 54.548 53.050 -0.012 0.000 0.866 239 N CB -0.354 38.133 38.487 -0.001 0.000 0.985 239 N HN 0.200 nan 8.380 nan 0.000 0.429 240 T N 1.170 115.690 114.554 -0.058 0.000 2.746 240 T HA -0.054 4.328 4.350 0.054 0.000 0.267 240 T C 1.599 176.260 174.700 -0.065 0.000 1.039 240 T CA 0.918 62.927 62.100 -0.153 0.000 1.142 240 T CB -0.246 68.419 68.868 -0.337 0.000 0.866 240 T HN 0.067 nan 8.240 nan 0.000 0.444 241 F N 1.361 121.174 119.950 -0.229 0.000 2.146 241 F HA 0.064 4.623 4.527 0.054 0.000 0.298 241 F C 2.517 178.270 175.800 -0.078 0.000 1.096 241 F CA 0.790 58.711 58.000 -0.133 0.000 1.275 241 F CB -0.534 38.410 39.000 -0.094 0.000 1.008 241 F HN 0.027 nan 8.300 nan 0.000 0.480 242 R N 0.451 121.023 120.500 0.120 0.000 2.081 242 R HA -0.197 4.175 4.340 0.054 0.000 0.235 242 R C 2.025 178.330 176.300 0.009 0.000 1.131 242 R CA 2.040 58.172 56.100 0.055 0.000 0.960 242 R CB -0.694 29.632 30.300 0.043 0.000 0.856 242 R HN 0.158 nan 8.270 nan 0.000 0.436 243 D N 0.336 120.726 120.400 -0.017 0.000 2.116 243 D HA -0.219 4.453 4.640 0.054 0.000 0.193 243 D C 1.836 178.106 176.300 -0.050 0.000 0.998 243 D CA 1.351 55.323 54.000 -0.047 0.000 0.836 243 D CB -0.107 40.643 40.800 -0.082 0.000 0.951 243 D HN 0.286 nan 8.370 nan 0.000 0.449 244 L N 0.260 121.444 121.223 -0.066 0.000 2.141 244 L HA -0.077 4.295 4.340 0.054 0.000 0.209 244 L C 2.235 179.061 176.870 -0.073 0.000 1.094 244 L CA 1.444 56.241 54.840 -0.071 0.000 0.763 244 L CB -0.392 41.604 42.059 -0.104 0.000 0.908 244 L HN 0.064 nan 8.230 nan 0.000 0.437 245 Q N -0.392 119.373 119.800 -0.059 0.000 2.020 245 Q HA -0.212 4.160 4.340 0.054 0.000 0.202 245 Q C 2.243 178.217 176.000 -0.043 0.000 0.982 245 Q CA 2.363 58.138 55.803 -0.048 0.000 0.838 245 Q CB -0.264 28.465 28.738 -0.014 0.000 0.899 245 Q HN 0.579 nan 8.270 nan 0.000 0.423 246 I N 0.487 121.043 120.570 -0.022 0.000 2.163 246 I HA -0.305 3.897 4.170 0.054 0.000 0.243 246 I C 2.399 178.499 176.117 -0.029 0.000 1.085 246 I CA 1.101 62.395 61.300 -0.011 0.000 1.347 246 I CB -0.441 37.560 38.000 0.003 0.000 1.044 246 I HN 0.181 nan 8.210 nan 0.000 0.408 247 A N 0.697 123.494 122.820 -0.039 0.000 1.930 247 A HA -0.114 4.238 4.320 0.054 0.000 0.217 247 A C 2.565 180.103 177.584 -0.076 0.000 1.175 247 A CA 1.648 53.658 52.037 -0.045 0.000 0.627 247 A CB -0.792 18.184 19.000 -0.041 0.000 0.815 247 A HN 0.432 nan 8.150 nan 0.000 0.443 248 A N 0.392 123.159 122.820 -0.089 0.000 1.917 248 A HA -0.130 4.222 4.320 0.054 0.000 0.219 248 A C 1.993 179.495 177.584 -0.136 0.000 1.182 248 A CA 1.901 53.866 52.037 -0.121 0.000 0.633 248 A CB -0.712 18.219 19.000 -0.114 0.000 0.819 248 A HN 0.680 nan 8.150 nan 0.000 0.448 249 I N -1.016 119.487 120.570 -0.111 0.000 2.480 249 I HA -0.057 4.145 4.170 0.054 0.000 0.251 249 I C 1.833 177.887 176.117 -0.105 0.000 1.124 249 I CA 0.996 62.220 61.300 -0.126 0.000 1.444 249 I CB -0.693 37.227 38.000 -0.132 0.000 1.098 249 I HN 0.049 nan 8.210 nan 0.000 0.428 250 N N 1.226 119.888 118.700 -0.063 0.000 2.061 250 N HA -0.277 4.495 4.740 0.054 0.000 0.193 250 N C 1.943 177.415 175.510 -0.064 0.000 1.030 250 N CA 1.717 54.746 53.050 -0.034 0.000 0.856 250 N CB -0.421 38.065 38.487 -0.001 0.000 1.023 250 N HN 0.592 nan 8.380 nan 0.000 0.424 251 Q N 0.231 119.964 119.800 -0.112 0.000 2.167 251 Q HA -0.013 4.359 4.340 0.054 0.000 0.202 251 Q C 2.114 177.962 176.000 -0.253 0.000 0.970 251 Q CA 0.615 56.303 55.803 -0.191 0.000 0.855 251 Q CB -0.014 28.547 28.738 -0.295 0.000 0.911 251 Q HN 0.350 nan 8.270 nan 0.000 0.438 252 L N 0.061 121.155 121.223 -0.216 0.000 2.056 252 L HA -0.153 4.219 4.340 0.054 0.000 0.207 252 L C 2.383 179.214 176.870 -0.065 0.000 1.078 252 L CA 1.239 55.980 54.840 -0.166 0.000 0.749 252 L CB -0.655 41.306 42.059 -0.162 0.000 0.901 252 L HN 0.373 nan 8.230 nan 0.000 0.433 253 A N 0.336 123.107 122.820 -0.082 0.000 1.903 253 A HA -0.272 4.080 4.320 0.054 0.000 0.219 253 A C 2.132 179.733 177.584 0.028 0.000 1.191 253 A CA 2.039 54.052 52.037 -0.040 0.000 0.638 253 A CB -0.859 18.126 19.000 -0.025 0.000 0.823 253 A HN 0.485 nan 8.150 nan 0.000 0.451 254 L N -2.604 118.638 121.223 0.033 0.000 2.056 254 L HA -0.180 4.193 4.340 0.054 0.000 0.207 254 L C 2.596 179.581 176.870 0.192 0.000 1.078 254 L CA 1.490 56.371 54.840 0.068 0.000 0.749 254 L CB -0.740 41.353 42.059 0.055 0.000 0.901 254 L HN 0.490 nan 8.230 nan 0.000 0.433 255 Y N -1.008 119.262 120.300 -0.049 0.000 2.274 255 Y HA -0.302 4.281 4.550 0.054 0.000 0.290 255 Y C 2.759 178.635 175.900 -0.040 0.000 1.145 255 Y CA 0.783 58.858 58.100 -0.042 0.000 1.203 255 Y CB -0.258 38.172 38.460 -0.050 0.000 0.984 255 Y HN 0.286 nan 8.280 nan 0.000 0.533 256 C N -0.382 118.983 119.300 0.108 0.000 2.486 256 C HA -0.104 4.389 4.460 0.054 0.000 0.279 256 C C 2.436 177.425 174.990 -0.002 0.000 1.302 256 C CA 0.604 59.637 59.018 0.025 0.000 1.720 256 C CB -0.730 27.001 27.740 -0.015 0.000 2.030 256 C HN 0.541 nan 8.230 nan 0.000 0.490 257 E N 1.257 121.474 120.200 0.029 0.000 2.049 257 E HA -0.257 4.125 4.350 0.054 0.000 0.198 257 E C 2.312 178.911 176.600 -0.002 0.000 1.007 257 E CA 1.669 58.090 56.400 0.036 0.000 0.809 257 E CB -0.301 29.496 29.700 0.161 0.000 0.749 257 E HN 0.662 nan 8.360 nan 0.000 0.450 258 A N 0.628 123.453 122.820 0.009 0.000 2.019 258 A HA -0.144 4.208 4.320 0.054 0.000 0.219 258 A C 2.028 179.587 177.584 -0.041 0.000 1.164 258 A CA 1.321 53.347 52.037 -0.019 0.000 0.644 258 A CB -0.352 18.611 19.000 -0.063 0.000 0.805 258 A HN 0.170 nan 8.150 nan 0.000 0.449 259 M N -1.457 118.115 119.600 -0.047 0.000 2.556 259 M HA 0.180 4.692 4.480 0.054 0.000 0.245 259 M C 1.267 177.534 176.300 -0.055 0.000 1.128 259 M CA 0.723 55.995 55.300 -0.046 0.000 1.069 259 M CB 0.227 32.806 32.600 -0.037 0.000 1.469 259 M HN 0.578 nan 8.290 nan 0.000 0.494 260 G N 2.863 111.614 108.800 -0.083 0.000 2.198 260 G HA2 -0.236 3.757 3.960 0.054 0.000 0.257 260 G HA3 -0.236 3.757 3.960 0.054 0.000 0.257 260 G C -0.001 174.835 174.900 -0.106 0.000 1.042 260 G CA 0.452 45.480 45.100 -0.121 0.000 0.791 260 G HN 0.626 nan 8.290 nan 0.000 0.502 261 I N -3.482 117.037 120.570 -0.086 0.000 2.910 261 I HA 0.708 4.911 4.170 0.054 0.000 0.310 261 I C -0.094 175.982 176.117 -0.069 0.000 1.043 261 I CA -1.768 59.488 61.300 -0.073 0.000 1.053 261 I CB 1.826 39.797 38.000 -0.048 0.000 1.242 261 I HN -0.047 nan 8.210 nan 0.000 0.452 262 N N 2.959 121.629 118.700 -0.049 0.000 2.411 262 N HA 0.089 4.861 4.740 0.054 0.000 0.259 262 N C 0.530 176.024 175.510 -0.026 0.000 1.103 262 N CA -0.105 52.944 53.050 -0.001 0.000 0.954 262 N CB 1.624 40.142 38.487 0.051 0.000 1.085 262 N HN 0.705 nan 8.380 nan 0.000 0.485 263 V N 5.441 125.297 119.914 -0.097 0.000 2.568 263 V HA -0.227 3.925 4.120 0.054 0.000 0.253 263 V C 0.915 176.811 176.094 -0.330 0.000 1.072 263 V CA 1.760 63.911 62.300 -0.248 0.000 1.084 263 V CB -0.755 30.852 31.823 -0.359 0.000 0.676 263 V HN 0.696 nan 8.190 nan 0.000 0.469 264 Y N 0.230 120.534 120.300 0.008 0.000 2.314 264 Y HA -0.085 4.496 4.550 0.053 0.000 0.293 264 Y C 2.469 178.354 175.900 -0.024 0.000 1.129 264 Y CA 1.578 59.678 58.100 0.001 0.000 1.201 264 Y CB -0.361 38.149 38.460 0.083 0.000 0.999 264 Y HN 0.340 nan 8.280 nan 0.000 0.541 265 D N -0.633 119.821 120.400 0.091 0.000 2.149 265 D HA -0.119 4.553 4.640 0.054 0.000 0.201 265 D C 2.335 178.627 176.300 -0.014 0.000 0.972 265 D CA 1.066 55.090 54.000 0.040 0.000 0.835 265 D CB -0.281 40.538 40.800 0.032 0.000 0.966 265 D HN 0.161 nan 8.370 nan 0.000 0.476 266 V N 1.173 121.059 119.914 -0.046 0.000 2.358 266 V HA -0.208 3.944 4.120 0.054 0.000 0.246 266 V C 2.596 178.633 176.094 -0.095 0.000 1.047 266 V CA 1.452 63.712 62.300 -0.067 0.000 1.035 266 V CB -0.414 31.362 31.823 -0.079 0.000 0.658 266 V HN 0.114 nan 8.190 nan 0.000 0.452 267 R N 0.310 120.726 120.500 -0.140 0.000 2.080 267 R HA -0.229 4.143 4.340 0.054 0.000 0.236 267 R C 2.543 178.757 176.300 -0.144 0.000 1.137 267 R CA 2.369 58.356 56.100 -0.189 0.000 0.943 267 R CB -0.690 29.430 30.300 -0.299 0.000 0.846 267 R HN 0.615 nan 8.270 nan 0.000 0.431 268 T N -1.838 112.664 114.554 -0.086 0.000 2.915 268 T HA -0.023 4.359 4.350 0.054 0.000 0.269 268 T C 1.861 176.537 174.700 -0.040 0.000 1.071 268 T CA 1.358 63.427 62.100 -0.052 0.000 1.132 268 T CB -0.356 68.515 68.868 0.004 0.000 0.878 268 T HN 0.457 nan 8.240 nan 0.000 0.479 269 G N 0.762 109.539 108.800 -0.039 0.000 2.418 269 G HA2 -0.102 3.890 3.960 0.054 0.000 0.217 269 G HA3 -0.102 3.890 3.960 0.054 0.000 0.217 269 G C 1.679 176.553 174.900 -0.043 0.000 1.158 269 G CA 0.918 45.999 45.100 -0.033 0.000 0.771 269 G HN 0.484 nan 8.290 nan 0.000 0.545 270 V N 1.166 121.043 119.914 -0.062 0.000 2.295 270 V HA -0.154 3.998 4.120 0.054 0.000 0.246 270 V C 2.435 178.491 176.094 -0.063 0.000 1.049 270 V CA 2.226 64.486 62.300 -0.066 0.000 1.024 270 V CB -0.405 31.366 31.823 -0.087 0.000 0.648 270 V HN 0.385 nan 8.190 nan 0.000 0.447 271 D N 0.126 120.480 120.400 -0.077 0.000 2.351 271 D HA -0.133 4.540 4.640 0.054 0.000 0.216 271 D C 2.188 178.466 176.300 -0.036 0.000 0.968 271 D CA 1.196 55.155 54.000 -0.068 0.000 0.899 271 D CB -0.052 40.693 40.800 -0.091 0.000 0.907 271 D HN 0.571 nan 8.370 nan 0.000 0.514 272 S N -0.868 114.815 115.700 -0.028 0.000 2.515 272 S HA -0.030 4.472 4.470 0.054 0.000 0.231 272 S C 0.968 175.561 174.600 -0.012 0.000 0.987 272 S CA -0.115 58.077 58.200 -0.014 0.000 0.936 272 S CB -0.432 62.761 63.200 -0.011 0.000 0.766 272 S HN 0.213 nan 8.310 nan 0.000 0.528 273 L N 2.787 123.999 121.223 -0.018 0.000 2.363 273 L HA 0.358 4.730 4.340 0.054 0.000 0.286 273 L C -0.038 176.826 176.870 -0.011 0.000 1.106 273 L CA -0.255 54.577 54.840 -0.014 0.000 0.859 273 L CB 0.192 42.240 42.059 -0.019 0.000 1.223 273 L HN 0.071 nan 8.230 nan 0.000 0.446 274 K N 2.804 123.201 120.400 -0.005 0.000 2.156 274 K HA 0.870 5.222 4.320 0.054 0.000 0.250 274 K C 0.116 176.717 176.600 0.002 0.000 0.955 274 K CA -0.670 55.617 56.287 -0.000 0.000 0.855 274 K CB 2.235 34.737 32.500 0.004 0.000 1.101 274 K HN 0.677 nan 8.250 nan 0.000 0.434 275 G N 1.050 109.852 108.800 0.004 0.000 2.535 275 G HA2 -0.070 3.922 3.960 0.054 0.000 0.662 275 G HA3 -0.070 3.922 3.960 0.054 0.000 0.662 275 G C -1.279 173.625 174.900 0.007 0.000 1.417 275 G CA -1.042 44.062 45.100 0.006 0.000 0.866 275 G HN 0.424 nan 8.290 nan 0.000 0.647 276 E N 0.168 120.373 120.200 0.009 0.000 2.558 276 E HA 0.407 4.789 4.350 0.054 0.000 0.255 276 E C 1.597 178.203 176.600 0.010 0.000 0.968 276 E CA 2.247 58.653 56.400 0.010 0.000 0.939 276 E CB 0.175 29.881 29.700 0.010 0.000 0.921 276 E HN 2.268 nan 8.360 nan 0.000 0.477 277 G N 3.583 112.390 108.800 0.013 0.000 2.196 277 G HA2 -0.305 3.687 3.960 0.054 0.000 0.268 277 G HA3 -0.305 3.687 3.960 0.054 0.000 0.268 277 G C 0.738 175.644 174.900 0.010 0.000 0.975 277 G CA 0.734 45.842 45.100 0.014 0.000 0.648 277 G HN 0.572 nan 8.290 nan 0.000 0.538 278 I N -0.460 120.114 120.570 0.007 0.000 3.971 278 I HA 0.037 4.239 4.170 0.054 0.000 0.303 278 I C 2.647 178.762 176.117 -0.002 0.000 1.233 278 I CA 1.121 62.422 61.300 0.002 0.000 1.346 278 I CB -0.315 37.686 38.000 0.001 0.000 1.273 278 I HN 0.108 nan 8.210 nan 0.000 0.448 279 T N 0.839 115.393 114.554 -0.001 0.000 2.635 279 T HA -0.340 4.042 4.350 0.054 0.000 0.265 279 T C 1.490 176.180 174.700 -0.018 0.000 1.058 279 T CA 2.304 64.400 62.100 -0.007 0.000 1.162 279 T CB -0.229 68.638 68.868 -0.001 0.000 0.859 279 T HN 0.227 nan 8.240 nan 0.000 0.449 280 R N -0.681 119.809 120.500 -0.016 0.000 3.385 280 R HA -0.171 4.201 4.340 0.054 0.000 0.368 280 R C 0.865 177.147 176.300 -0.030 0.000 0.508 280 R CA 1.435 57.519 56.100 -0.028 0.000 1.497 280 R CB -1.916 28.358 30.300 -0.044 0.000 1.814 280 R HN 1.003 nan 8.270 nan 0.000 0.356 281 A N -0.494 122.311 122.820 -0.026 0.000 2.610 281 A HA -0.173 4.180 4.320 0.054 0.000 0.299 281 A C 0.203 177.760 177.584 -0.046 0.000 1.487 281 A CA 0.990 53.015 52.037 -0.020 0.000 0.743 281 A CB -1.643 17.361 19.000 0.007 0.000 1.070 281 A HN 0.260 nan 8.150 nan 0.000 0.439 282 V N 1.863 121.722 119.914 -0.092 0.000 2.521 282 V HA 0.229 4.381 4.120 0.054 0.000 0.286 282 V C 1.305 177.274 176.094 -0.209 0.000 1.034 282 V CA 0.405 62.616 62.300 -0.149 0.000 1.045 282 V CB 0.833 32.542 31.823 -0.189 0.000 0.974 282 V HN 0.537 nan 8.190 nan 0.000 0.480 283 L N 3.579 124.705 121.223 -0.161 0.000 2.770 283 L HA 0.492 4.864 4.340 0.054 0.000 0.229 283 L C -0.484 176.245 176.870 -0.235 0.000 1.173 283 L CA -0.634 54.146 54.840 -0.100 0.000 0.871 283 L CB 0.688 42.769 42.059 0.035 0.000 1.682 283 L HN 0.536 nan 8.230 nan 0.000 0.523 284 W N 0.323 121.647 121.300 0.040 0.000 2.520 284 W HA 0.423 5.114 4.660 0.052 0.000 0.323 284 W C -2.016 174.534 176.519 0.052 0.000 1.062 284 W CA -1.472 55.919 57.345 0.077 0.000 1.215 284 W CB 0.374 29.900 29.460 0.111 0.000 1.340 284 W HN 0.147 nan 8.180 nan 0.000 0.516 285 P HA 0.660 nan 4.420 nan 0.000 0.278 285 P C -0.166 177.261 177.300 0.212 0.000 1.258 285 P CA -0.015 63.171 63.100 0.143 0.000 0.811 285 P CB 1.858 33.579 31.700 0.036 0.000 1.063 286 G N -1.502 107.382 108.800 0.140 0.000 2.380 286 G HA2 0.421 4.413 3.960 0.054 0.000 0.299 286 G HA3 0.421 4.413 3.960 0.054 0.000 0.299 286 G C -0.655 174.282 174.900 0.061 0.000 1.321 286 G CA -0.031 45.135 45.100 0.111 0.000 0.823 286 G HN 0.359 nan 8.290 nan 0.000 0.496 287 A N -1.028 121.801 122.820 0.015 0.000 2.337 287 A HA 0.695 5.047 4.320 0.054 0.000 0.227 287 A C 1.201 178.761 177.584 -0.040 0.000 1.259 287 A CA 1.511 53.533 52.037 -0.026 0.000 0.870 287 A CB -0.739 18.205 19.000 -0.093 0.000 0.927 287 A HN 2.553 nan 8.150 nan 0.000 0.497 288 G N -2.176 106.605 108.800 -0.032 0.000 2.357 288 G HA2 0.341 4.334 3.960 0.054 0.000 0.289 288 G HA3 0.341 4.334 3.960 0.054 0.000 0.289 288 G C -1.527 173.309 174.900 -0.105 0.000 1.302 288 G CA -0.163 44.898 45.100 -0.063 0.000 0.936 288 G HN 0.634 nan 8.290 nan 0.000 0.513 289 V N 0.633 120.444 119.914 -0.173 0.000 2.531 289 V HA 0.829 4.981 4.120 0.054 0.000 0.301 289 V C 0.901 176.706 176.094 -0.481 0.000 1.034 289 V CA 0.362 62.511 62.300 -0.251 0.000 0.865 289 V CB 1.296 33.029 31.823 -0.150 0.000 0.995 289 V HN 1.647 nan 8.190 nan 0.000 0.424 290 G N 1.937 110.169 108.800 -0.948 0.000 2.820 290 G HA2 0.862 4.854 3.960 0.054 0.000 0.291 290 G HA3 0.862 4.854 3.960 0.054 0.000 0.291 290 G C 0.065 174.356 174.900 -1.015 0.000 1.323 290 G CA -0.163 44.041 45.100 -1.494 0.000 1.055 290 G HN 1.595 nan 8.290 nan 0.000 0.520 291 G N -1.704 106.699 108.800 -0.662 0.000 2.660 291 G HA2 -0.086 3.906 3.960 0.054 0.000 0.247 291 G HA3 -0.086 3.906 3.960 0.054 0.000 0.247 291 G C 0.249 174.924 174.900 -0.374 0.000 1.328 291 G CA 0.318 45.249 45.100 -0.282 0.000 0.884 291 G HN 0.836 nan 8.290 nan 0.000 0.531 292 H N -0.985 118.064 119.070 -0.034 0.000 2.422 292 H HA 0.127 4.712 4.556 0.048 0.000 0.303 292 H C 2.831 178.177 175.328 0.030 0.000 1.033 292 H CA 1.440 57.450 56.048 -0.064 0.000 1.335 292 H CB -0.567 29.202 29.762 0.012 0.000 1.458 292 H HN 0.560 nan 8.280 nan 0.000 0.556 293 C N 1.383 120.798 119.300 0.192 0.000 2.418 293 C HA -0.112 4.380 4.460 0.054 0.000 0.280 293 C C 3.008 178.020 174.990 0.036 0.000 1.223 293 C CA 0.810 59.910 59.018 0.138 0.000 1.736 293 C CB -1.160 26.653 27.740 0.122 0.000 2.056 293 C HN 0.381 nan 8.230 nan 0.000 0.459 294 L N 0.924 122.142 121.223 -0.009 0.000 2.265 294 L HA -0.107 4.265 4.340 0.054 0.000 0.215 294 L C 2.491 179.302 176.870 -0.098 0.000 1.117 294 L CA 1.948 56.755 54.840 -0.056 0.000 0.782 294 L CB -0.808 41.215 42.059 -0.061 0.000 0.914 294 L HN 0.633 nan 8.230 nan 0.000 0.441 295 T N -5.168 109.332 114.554 -0.090 0.000 3.060 295 T HA 0.100 4.482 4.350 0.054 0.000 0.249 295 T C 1.436 176.096 174.700 -0.066 0.000 1.079 295 T CA -0.012 62.033 62.100 -0.092 0.000 1.013 295 T CB 0.319 69.132 68.868 -0.093 0.000 0.975 295 T HN 0.257 nan 8.240 nan 0.000 0.518 296 K N -0.009 120.342 120.400 -0.082 0.000 2.548 296 K HA 0.201 4.553 4.320 0.054 0.000 0.209 296 K C 0.902 177.268 176.600 -0.391 0.000 1.420 296 K CA 0.113 56.328 56.287 -0.120 0.000 0.985 296 K CB 0.551 33.064 32.500 0.023 0.000 1.249 296 K HN -0.012 nan 8.250 nan 0.000 0.557 297 D N 1.100 121.372 120.400 -0.213 0.000 2.263 297 D HA -0.137 4.535 4.640 0.054 0.000 0.208 297 D C 1.892 178.083 176.300 -0.181 0.000 0.971 297 D CA 1.516 55.441 54.000 -0.125 0.000 0.867 297 D CB -0.085 40.721 40.800 0.011 0.000 0.929 297 D HN 0.270 nan 8.370 nan 0.000 0.492 298 T N -1.694 112.673 114.554 -0.311 0.000 2.995 298 T HA -0.169 4.214 4.350 0.054 0.000 0.269 298 T C 1.754 176.343 174.700 -0.186 0.000 1.091 298 T CA 0.709 62.642 62.100 -0.278 0.000 1.128 298 T CB -0.323 68.371 68.868 -0.290 0.000 0.891 298 T HN 0.040 nan 8.240 nan 0.000 0.492 299 Y N 1.070 121.311 120.300 -0.098 0.000 2.337 299 Y HA 0.157 4.739 4.550 0.053 0.000 0.293 299 Y C 2.501 178.423 175.900 0.037 0.000 1.123 299 Y CA 0.667 58.737 58.100 -0.049 0.000 1.201 299 Y CB -0.876 37.533 38.460 -0.084 0.000 1.011 299 Y HN 0.542 nan 8.280 nan 0.000 0.545 300 H N -1.374 117.816 119.070 0.201 0.000 2.395 300 H HA -0.119 4.468 4.556 0.051 0.000 0.299 300 H C 2.053 177.438 175.328 0.094 0.000 1.070 300 H CA 0.957 57.090 56.048 0.141 0.000 1.356 300 H CB -0.108 29.732 29.762 0.131 0.000 1.401 300 H HN 0.208 nan 8.280 nan 0.000 0.524 301 L N 1.482 122.811 121.223 0.177 0.000 2.017 301 L HA -0.153 4.219 4.340 0.054 0.000 0.208 301 L C 1.958 178.898 176.870 0.117 0.000 1.073 301 L CA 1.722 56.631 54.840 0.114 0.000 0.745 301 L CB -0.344 41.751 42.059 0.061 0.000 0.894 301 L HN 0.212 nan 8.230 nan 0.000 0.432 302 E N -0.265 120.012 120.200 0.130 0.000 2.110 302 E HA -0.282 4.100 4.350 0.054 0.000 0.193 302 E C 2.259 178.923 176.600 0.107 0.000 0.988 302 E CA 1.294 57.763 56.400 0.115 0.000 0.804 302 E CB -0.321 29.456 29.700 0.129 0.000 0.745 302 E HN 0.558 nan 8.360 nan 0.000 0.458 303 R N 1.089 121.675 120.500 0.143 0.000 2.096 303 R HA -0.104 4.268 4.340 0.054 0.000 0.235 303 R C 2.393 178.744 176.300 0.085 0.000 1.127 303 R CA 1.595 57.767 56.100 0.120 0.000 0.968 303 R CB -0.522 29.874 30.300 0.159 0.000 0.861 303 R HN 0.157 nan 8.270 nan 0.000 0.440 304 G N 0.493 109.348 108.800 0.091 0.000 2.442 304 G HA2 -0.213 3.779 3.960 0.054 0.000 0.219 304 G HA3 -0.213 3.779 3.960 0.054 0.000 0.219 304 G C 1.411 176.337 174.900 0.044 0.000 1.141 304 G CA 0.924 46.059 45.100 0.059 0.000 0.763 304 G HN 0.227 nan 8.290 nan 0.000 0.554 305 V N 0.578 120.521 119.914 0.049 0.000 2.307 305 V HA -0.147 4.005 4.120 0.054 0.000 0.245 305 V C 2.821 178.931 176.094 0.027 0.000 1.045 305 V CA 2.047 64.367 62.300 0.034 0.000 1.024 305 V CB -0.375 31.464 31.823 0.027 0.000 0.651 305 V HN 0.290 nan 8.190 nan 0.000 0.449 306 K N -0.292 120.127 120.400 0.032 0.000 2.009 306 K HA -0.144 4.208 4.320 0.054 0.000 0.210 306 K C 2.115 178.729 176.600 0.023 0.000 1.049 306 K CA 1.814 58.117 56.287 0.027 0.000 0.929 306 K CB -0.444 32.075 32.500 0.032 0.000 0.714 306 K HN 0.375 nan 8.250 nan 0.000 0.440 307 I N 0.471 121.056 120.570 0.025 0.000 2.248 307 I HA -0.219 3.983 4.170 0.054 0.000 0.248 307 I C 2.120 178.242 176.117 0.008 0.000 1.107 307 I CA 1.439 62.749 61.300 0.015 0.000 1.373 307 I CB -0.357 37.651 38.000 0.012 0.000 1.055 307 I HN 0.281 nan 8.210 nan 0.000 0.418 308 G N 0.475 109.280 108.800 0.009 0.000 2.985 308 G HA2 -0.054 3.938 3.960 0.054 0.000 0.209 308 G HA3 -0.054 3.938 3.960 0.054 0.000 0.209 308 G C 0.773 175.677 174.900 0.007 0.000 1.165 308 G CA -0.270 44.833 45.100 0.005 0.000 0.776 308 G HN 0.500 nan 8.290 nan 0.000 0.541 309 R N -0.630 119.875 120.500 0.010 0.000 3.460 309 R HA -0.177 4.195 4.340 0.054 0.000 0.254 309 R C 0.696 177.002 176.300 0.011 0.000 1.028 309 R CA 0.369 56.475 56.100 0.010 0.000 0.688 309 R CB -2.589 27.716 30.300 0.008 0.000 1.062 309 R HN 0.390 nan 8.270 nan 0.000 0.463 310 G N 0.566 109.373 108.800 0.012 0.000 2.636 310 G HA2 0.108 4.100 3.960 0.054 0.000 0.246 310 G HA3 0.108 4.100 3.960 0.054 0.000 0.246 310 G C -0.289 174.621 174.900 0.017 0.000 1.216 310 G CA -0.553 44.555 45.100 0.014 0.000 0.854 310 G HN 0.302 nan 8.290 nan 0.000 0.572 311 E N 0.572 120.783 120.200 0.018 0.000 2.180 311 E HA 0.117 4.499 4.350 0.054 0.000 0.283 311 E C -0.607 176.010 176.600 0.028 0.000 1.061 311 E CA -0.172 56.241 56.400 0.021 0.000 0.861 311 E CB 0.719 30.431 29.700 0.019 0.000 1.056 311 E HN 0.221 nan 8.360 nan 0.000 0.407 312 L N 5.605 126.847 121.223 0.032 0.000 2.272 312 L HA 0.218 4.590 4.340 0.054 0.000 0.289 312 L C -0.322 176.585 176.870 0.062 0.000 1.032 312 L CA -0.709 54.157 54.840 0.044 0.000 0.810 312 L CB 1.214 43.290 42.059 0.029 0.000 1.205 312 L HN 0.533 nan 8.230 nan 0.000 0.422 313 D N 3.806 124.252 120.400 0.077 0.000 2.168 313 D HA 0.350 5.022 4.640 0.054 0.000 0.246 313 D C -1.234 175.168 176.300 0.170 0.000 1.050 313 D CA -0.174 53.880 54.000 0.091 0.000 0.857 313 D CB 2.169 43.001 40.800 0.053 0.000 1.169 313 D HN 0.298 nan 8.370 nan 0.000 0.453 314 Y N 1.210 121.503 120.300 -0.012 0.000 2.592 314 Y HA 0.272 4.855 4.550 0.054 0.000 0.334 314 Y C -1.878 174.008 175.900 -0.023 0.000 1.136 314 Y CA -1.623 56.463 58.100 -0.023 0.000 1.042 314 Y CB 1.405 39.848 38.460 -0.028 0.000 1.325 314 Y HN 0.171 nan 8.280 nan 0.000 0.457 315 P HA -0.182 nan 4.420 nan 0.000 0.222 315 P C 0.079 177.324 177.300 -0.091 0.000 1.157 315 P CA 1.926 64.869 63.100 -0.263 0.000 0.905 315 P CB 0.528 31.985 31.700 -0.405 0.000 0.792 316 E N -4.201 115.993 120.200 -0.009 0.000 4.395 316 E HA 0.305 4.687 4.350 0.054 0.000 0.130 316 E C 1.042 177.692 176.600 0.084 0.000 1.315 316 E CA 0.514 56.933 56.400 0.033 0.000 0.744 316 E CB -0.553 29.151 29.700 0.006 0.000 2.163 316 E HN 0.021 nan 8.360 nan 0.000 0.594 317 G N 0.551 109.392 108.800 0.068 0.000 3.274 317 G HA2 0.473 4.465 3.960 0.054 0.000 0.250 317 G HA3 0.473 4.465 3.960 0.054 0.000 0.250 317 G C 0.529 175.470 174.900 0.068 0.000 1.024 317 G CA 0.720 45.860 45.100 0.066 0.000 0.840 317 G HN 0.384 nan 8.290 nan 0.000 0.522 318 A N 0.542 123.412 122.820 0.082 0.000 2.404 318 A HA 0.435 4.787 4.320 0.054 0.000 0.258 318 A C -0.015 177.614 177.584 0.074 0.000 1.644 318 A CA 0.120 52.198 52.037 0.069 0.000 0.847 318 A CB -0.028 19.008 19.000 0.059 0.000 1.473 318 A HN 0.162 nan 8.150 nan 0.000 0.602 319 D N -0.249 120.191 120.400 0.066 0.000 2.225 319 D HA 0.451 5.124 4.640 0.054 0.000 0.249 319 D C 0.135 176.478 176.300 0.071 0.000 1.052 319 D CA 0.290 54.321 54.000 0.052 0.000 0.909 319 D CB 1.369 42.192 40.800 0.038 0.000 1.186 319 D HN 0.535 nan 8.370 nan 0.000 0.431 320 S N 0.607 116.299 115.700 -0.013 0.000 2.586 320 S HA 0.199 4.702 4.470 0.054 0.000 0.274 320 S C 1.867 176.406 174.600 -0.102 0.000 1.281 320 S CA -0.846 57.293 58.200 -0.101 0.000 1.035 320 S CB 0.700 63.677 63.200 -0.372 0.000 0.962 320 S HN 0.504 nan 8.310 nan 0.000 0.512 321 I N -1.042 119.441 120.570 -0.146 0.000 2.381 321 I HA -0.251 3.951 4.170 0.054 0.000 0.255 321 I C 1.406 177.505 176.117 -0.030 0.000 1.140 321 I CA 1.718 62.946 61.300 -0.119 0.000 1.404 321 I CB -0.964 36.945 38.000 -0.151 0.000 1.075 321 I HN 0.591 nan 8.210 nan 0.000 0.433 322 Y N 1.710 121.970 120.300 -0.067 0.000 2.184 322 Y HA -0.019 4.565 4.550 0.057 0.000 0.290 322 Y C 2.876 178.709 175.900 -0.111 0.000 1.129 322 Y CA 0.610 58.647 58.100 -0.105 0.000 1.144 322 Y CB -1.458 36.938 38.460 -0.107 0.000 0.995 322 Y HN -0.055 nan 8.280 nan 0.000 0.513 323 V N 0.064 120.026 119.914 0.080 0.000 2.332 323 V HA -0.282 3.870 4.120 0.054 0.000 0.248 323 V C 2.410 178.531 176.094 0.045 0.000 1.055 323 V CA 1.603 63.939 62.300 0.060 0.000 1.038 323 V CB -0.943 30.939 31.823 0.098 0.000 0.651 323 V HN 0.289 nan 8.190 nan 0.000 0.450 324 L N 0.734 121.971 121.223 0.023 0.000 2.046 324 L HA -0.098 4.274 4.340 0.054 0.000 0.208 324 L C 2.499 179.368 176.870 -0.002 0.000 1.077 324 L CA 2.278 57.121 54.840 0.005 0.000 0.747 324 L CB -1.154 40.897 42.059 -0.014 0.000 0.896 324 L HN 0.256 nan 8.230 nan 0.000 0.432 325 A N -0.785 122.036 122.820 0.001 0.000 1.908 325 A HA -0.216 4.137 4.320 0.054 0.000 0.218 325 A C 2.295 179.868 177.584 -0.018 0.000 1.181 325 A CA 1.488 53.518 52.037 -0.012 0.000 0.627 325 A CB -0.480 18.517 19.000 -0.005 0.000 0.818 325 A HN 0.372 nan 8.150 nan 0.000 0.445 326 R N 0.057 120.539 120.500 -0.030 0.000 2.103 326 R HA -0.115 4.257 4.340 0.054 0.000 0.242 326 R C 1.970 178.293 176.300 0.038 0.000 1.142 326 R CA 1.903 57.986 56.100 -0.028 0.000 0.960 326 R CB -0.686 29.575 30.300 -0.065 0.000 0.858 326 R HN 0.644 nan 8.270 nan 0.000 0.439 327 K N -0.141 120.290 120.400 0.051 0.000 2.116 327 K HA 0.005 4.357 4.320 0.054 0.000 0.203 327 K C 2.117 178.761 176.600 0.074 0.000 1.052 327 K CA 0.743 57.069 56.287 0.066 0.000 0.952 327 K CB -0.011 32.515 32.500 0.043 0.000 0.729 327 K HN -0.084 nan 8.250 nan 0.000 0.446 328 V N 2.175 122.114 119.914 0.042 0.000 2.270 328 V HA -0.260 3.892 4.120 0.054 0.000 0.245 328 V C 1.801 177.963 176.094 0.114 0.000 1.043 328 V CA 1.685 64.025 62.300 0.067 0.000 1.014 328 V CB -0.482 31.345 31.823 0.007 0.000 0.645 328 V HN 0.343 nan 8.190 nan 0.000 0.447 329 N N 0.345 119.077 118.700 0.054 0.000 2.149 329 N HA -0.183 4.589 4.740 0.054 0.000 0.188 329 N C 1.533 177.077 175.510 0.056 0.000 1.019 329 N CA 1.698 54.769 53.050 0.035 0.000 0.857 329 N CB -0.448 38.032 38.487 -0.013 0.000 0.997 329 N HN 0.467 nan 8.380 nan 0.000 0.426 330 D N -0.349 120.100 120.400 0.081 0.000 2.224 330 D HA -0.079 4.593 4.640 0.054 0.000 0.205 330 D C 1.480 177.867 176.300 0.146 0.000 0.965 330 D CA 0.251 54.303 54.000 0.086 0.000 0.852 330 D CB -0.288 40.569 40.800 0.096 0.000 0.947 330 D HN 0.208 nan 8.370 nan 0.000 0.494 331 F N 0.755 120.720 119.950 0.024 0.000 2.502 331 F HA -0.066 4.493 4.527 0.053 0.000 0.298 331 F C 1.861 177.712 175.800 0.085 0.000 1.111 331 F CA 0.537 58.566 58.000 0.049 0.000 1.445 331 F CB 0.015 39.038 39.000 0.039 0.000 1.081 331 F HN -0.191 nan 8.300 nan 0.000 0.558 332 M N 0.677 120.293 119.600 0.027 0.000 2.159 332 M HA -0.078 4.434 4.480 0.054 0.000 0.263 332 M C -0.567 175.697 176.300 -0.059 0.000 1.063 332 M CA 1.283 56.575 55.300 -0.014 0.000 1.110 332 M CB -2.568 30.056 32.600 0.041 0.000 1.374 332 M HN -0.017 nan 8.290 nan 0.000 0.411 333 P HA -0.062 nan 4.420 nan 0.000 0.216 333 P C 1.273 178.598 177.300 0.042 0.000 1.153 333 P CA 1.913 65.024 63.100 0.019 0.000 0.848 333 P CB -0.119 31.599 31.700 0.029 0.000 0.787 334 A N -1.065 121.676 122.820 -0.132 0.000 1.969 334 A HA -0.218 4.134 4.320 0.054 0.000 0.218 334 A C 2.208 179.671 177.584 -0.202 0.000 1.169 334 A CA 1.720 53.662 52.037 -0.159 0.000 0.635 334 A CB -1.665 17.199 19.000 -0.226 0.000 0.810 334 A HN 0.213 nan 8.150 nan 0.000 0.445 335 H N -0.803 117.920 119.070 -0.578 0.000 2.357 335 H HA -0.043 4.545 4.556 0.053 0.000 0.301 335 H C 1.930 177.194 175.328 -0.107 0.000 1.082 335 H CA 1.955 57.773 56.048 -0.384 0.000 1.342 335 H CB -0.167 29.378 29.762 -0.362 0.000 1.389 335 H HN 0.247 nan 8.280 nan 0.000 0.511 336 M N -0.435 119.063 119.600 -0.170 0.000 2.108 336 M HA -0.206 4.306 4.480 0.054 0.000 0.261 336 M C 2.061 178.386 176.300 0.041 0.000 1.066 336 M CA 1.601 56.798 55.300 -0.172 0.000 1.107 336 M CB -1.189 31.304 32.600 -0.179 0.000 1.356 336 M HN 0.466 nan 8.290 nan 0.000 0.406 337 Y N 1.626 122.010 120.300 0.141 0.000 2.181 337 Y HA -0.222 4.360 4.550 0.053 0.000 0.288 337 Y C 2.041 177.928 175.900 -0.023 0.000 1.146 337 Y CA 1.697 59.876 58.100 0.133 0.000 1.164 337 Y CB -0.324 38.112 38.460 -0.040 0.000 0.982 337 Y HN 0.316 nan 8.280 nan 0.000 0.515 338 N N 0.612 119.295 118.700 -0.028 0.000 2.166 338 N HA -0.180 4.592 4.740 0.054 0.000 0.186 338 N C 1.965 177.356 175.510 -0.197 0.000 1.019 338 N CA 1.627 54.617 53.050 -0.100 0.000 0.856 338 N CB -0.599 37.916 38.487 0.047 0.000 0.993 338 N HN 0.420 nan 8.380 nan 0.000 0.426 339 L N 0.469 121.527 121.223 -0.275 0.000 2.043 339 L HA -0.204 4.168 4.340 0.054 0.000 0.212 339 L C 2.640 179.360 176.870 -0.250 0.000 1.075 339 L CA 1.727 56.383 54.840 -0.307 0.000 0.752 339 L CB -0.839 40.959 42.059 -0.436 0.000 0.891 339 L HN 0.320 nan 8.230 nan 0.000 0.432 340 T N -1.575 112.842 114.554 -0.229 0.000 2.809 340 T HA -0.101 4.281 4.350 0.054 0.000 0.260 340 T C 1.899 176.462 174.700 -0.228 0.000 1.039 340 T CA 1.236 63.225 62.100 -0.185 0.000 1.141 340 T CB -0.210 68.622 68.868 -0.061 0.000 0.869 340 T HN 0.051 nan 8.240 nan 0.000 0.437 341 V N 2.435 122.122 119.914 -0.377 0.000 2.282 341 V HA -0.176 3.976 4.120 0.054 0.000 0.249 341 V C 3.244 179.231 176.094 -0.180 0.000 1.057 341 V CA 2.131 64.238 62.300 -0.321 0.000 1.032 341 V CB -1.549 30.023 31.823 -0.417 0.000 0.645 341 V HN 0.713 nan 8.190 nan 0.000 0.447 342 A N -0.345 122.379 122.820 -0.161 0.000 1.940 342 A HA -0.136 4.217 4.320 0.054 0.000 0.219 342 A C 2.400 179.930 177.584 -0.090 0.000 1.176 342 A CA 2.242 54.219 52.037 -0.100 0.000 0.631 342 A CB -0.738 18.217 19.000 -0.074 0.000 0.814 342 A HN 0.613 nan 8.150 nan 0.000 0.446 343 A N -0.371 122.384 122.820 -0.110 0.000 1.898 343 A HA 0.025 4.377 4.320 0.054 0.000 0.216 343 A C 2.154 179.711 177.584 -0.044 0.000 1.181 343 A CA 1.373 53.362 52.037 -0.079 0.000 0.620 343 A CB -0.573 18.373 19.000 -0.089 0.000 0.819 343 A HN 0.458 nan 8.150 nan 0.000 0.442 344 L N -0.647 120.542 121.223 -0.057 0.000 2.083 344 L HA -0.177 4.195 4.340 0.054 0.000 0.209 344 L C 2.647 179.501 176.870 -0.027 0.000 1.083 344 L CA 1.228 56.045 54.840 -0.037 0.000 0.752 344 L CB -0.499 41.527 42.059 -0.055 0.000 0.899 344 L HN 0.332 nan 8.230 nan 0.000 0.433 345 E N 0.560 120.736 120.200 -0.041 0.000 2.130 345 E HA -0.221 4.161 4.350 0.054 0.000 0.196 345 E C 2.230 178.825 176.600 -0.007 0.000 0.998 345 E CA 1.175 57.559 56.400 -0.028 0.000 0.806 345 E CB -0.116 29.562 29.700 -0.036 0.000 0.738 345 E HN 0.451 nan 8.360 nan 0.000 0.459 346 R N -0.089 120.413 120.500 0.005 0.000 2.293 346 R HA -0.048 4.324 4.340 0.054 0.000 0.219 346 R C 1.941 178.293 176.300 0.085 0.000 1.091 346 R CA 0.605 56.737 56.100 0.053 0.000 1.004 346 R CB -0.047 30.302 30.300 0.082 0.000 0.865 346 R HN 0.196 nan 8.270 nan 0.000 0.469 347 L N -1.241 120.013 121.223 0.053 0.000 2.731 347 L HA 0.296 4.668 4.340 0.054 0.000 0.240 347 L C 0.783 177.659 176.870 0.009 0.000 1.120 347 L CA 0.010 54.873 54.840 0.039 0.000 0.913 347 L CB 0.623 42.707 42.059 0.043 0.000 1.213 347 L HN 0.241 nan 8.230 nan 0.000 0.515 348 G N 1.864 110.665 108.800 0.002 0.000 2.324 348 G HA2 -0.286 3.706 3.960 0.054 0.000 0.292 348 G HA3 -0.286 3.706 3.960 0.054 0.000 0.292 348 G C 0.366 175.261 174.900 -0.009 0.000 1.079 348 G CA 0.251 45.347 45.100 -0.006 0.000 1.026 348 G HN 0.439 nan 8.290 nan 0.000 0.506 349 K N -0.544 119.848 120.400 -0.013 0.000 2.564 349 K HA 0.218 4.570 4.320 0.054 0.000 0.205 349 K C 1.494 178.082 176.600 -0.020 0.000 1.053 349 K CA -0.230 56.048 56.287 -0.015 0.000 1.072 349 K CB 0.432 32.924 32.500 -0.012 0.000 0.822 349 K HN 0.157 nan 8.250 nan 0.000 0.497 350 K N -0.643 119.744 120.400 -0.022 0.000 10.479 350 K HA -0.322 4.030 4.320 0.054 0.000 0.489 350 K C 0.958 177.541 176.600 -0.027 0.000 0.452 350 K CA 2.224 58.500 56.287 -0.019 0.000 1.755 350 K CB -0.864 31.631 32.500 -0.008 0.000 0.798 350 K HN 0.318 nan 8.250 nan 0.000 1.199 351 M N -2.184 117.405 119.600 -0.019 0.000 3.099 351 M HA -0.150 4.362 4.480 0.054 0.000 0.234 351 M C -1.150 175.156 176.300 0.009 0.000 0.525 351 M CA 1.039 56.333 55.300 -0.009 0.000 0.896 351 M CB -1.342 31.259 32.600 0.002 0.000 3.179 351 M HN 0.456 nan 8.290 nan 0.000 0.308 352 D N 1.968 122.376 120.400 0.014 0.000 2.570 352 D HA 0.371 5.043 4.640 0.054 0.000 0.243 352 D C 1.270 177.574 176.300 0.007 0.000 1.171 352 D CA 2.520 56.528 54.000 0.013 0.000 0.879 352 D CB 0.046 40.853 40.800 0.012 0.000 1.143 352 D HN 0.767 nan 8.370 nan 0.000 0.511 353 G N 2.757 111.562 108.800 0.008 0.000 2.160 353 G HA2 -0.244 3.748 3.960 0.054 0.000 0.251 353 G HA3 -0.244 3.748 3.960 0.054 0.000 0.251 353 G C 0.365 175.267 174.900 0.004 0.000 1.008 353 G CA 0.440 45.543 45.100 0.005 0.000 0.724 353 G HN 0.561 nan 8.290 nan 0.000 0.514 354 S N -0.585 115.119 115.700 0.006 0.000 2.616 354 S HA 0.554 5.056 4.470 0.054 0.000 0.277 354 S C 0.374 174.982 174.600 0.013 0.000 1.234 354 S CA -0.486 57.718 58.200 0.005 0.000 1.028 354 S CB 1.724 64.924 63.200 0.001 0.000 0.988 354 S HN 0.540 nan 8.310 nan 0.000 0.522 355 K N 1.895 122.302 120.400 0.012 0.000 2.201 355 K HA 0.462 4.814 4.320 0.054 0.000 0.278 355 K C -1.435 175.186 176.600 0.034 0.000 1.027 355 K CA -0.403 55.897 56.287 0.022 0.000 0.909 355 K CB 0.580 33.089 32.500 0.015 0.000 1.062 355 K HN 0.339 nan 8.250 nan 0.000 0.465 356 V N 3.857 123.803 119.914 0.054 0.000 2.357 356 V HA 0.394 4.546 4.120 0.054 0.000 0.284 356 V C -0.312 175.836 176.094 0.089 0.000 1.018 356 V CA -0.963 61.387 62.300 0.083 0.000 0.841 356 V CB 1.175 33.074 31.823 0.125 0.000 0.991 356 V HN 0.925 nan 8.190 nan 0.000 0.437 357 A N 7.194 130.059 122.820 0.076 0.000 2.343 357 A HA 0.650 5.002 4.320 0.054 0.000 0.305 357 A C 0.015 177.640 177.584 0.067 0.000 1.308 357 A CA -0.254 51.826 52.037 0.071 0.000 0.949 357 A CB -0.054 18.980 19.000 0.057 0.000 1.148 357 A HN 0.824 nan 8.150 nan 0.000 0.545 358 M N 2.988 122.650 119.600 0.104 0.000 2.108 358 M HA 0.258 4.770 4.480 0.054 0.000 0.354 358 M C -1.155 175.187 176.300 0.071 0.000 1.229 358 M CA -0.434 54.930 55.300 0.106 0.000 1.081 358 M CB 0.937 33.668 32.600 0.217 0.000 1.606 358 M HN 0.438 nan 8.290 nan 0.000 0.467 359 L N 3.737 124.913 121.223 -0.078 0.000 2.283 359 L HA 0.663 5.035 4.340 0.054 0.000 0.281 359 L C 0.283 177.151 176.870 -0.003 0.000 1.033 359 L CA -0.040 54.648 54.840 -0.254 0.000 0.848 359 L CB 0.974 42.479 42.059 -0.924 0.000 1.226 359 L HN 0.886 nan 8.230 nan 0.000 0.429 360 G N 2.233 111.279 108.800 0.410 0.000 3.400 360 G HA2 -0.152 3.840 3.960 0.054 0.000 0.679 360 G HA3 -0.152 3.840 3.960 0.054 0.000 0.679 360 G C -0.277 174.854 174.900 0.385 0.000 1.239 360 G CA -0.318 45.045 45.100 0.438 0.000 1.049 360 G HN 0.632 nan 8.290 nan 0.000 0.539 361 W N 2.704 124.098 121.300 0.157 0.000 2.922 361 W HA 0.513 5.205 4.660 0.052 0.000 0.260 361 W C 1.519 178.070 176.519 0.054 0.000 1.088 361 W CA 0.907 58.276 57.345 0.041 0.000 1.694 361 W CB 0.352 29.784 29.460 -0.047 0.000 1.064 361 W HN 1.145 nan 8.180 nan 0.000 0.611 362 A N 1.119 124.079 122.820 0.234 0.000 2.536 362 A HA 0.038 4.390 4.320 0.054 0.000 0.234 362 A C 0.080 177.629 177.584 -0.059 0.000 1.076 362 A CA 0.868 52.911 52.037 0.009 0.000 0.769 362 A CB -0.251 18.810 19.000 0.102 0.000 1.020 362 A HN 0.457 nan 8.150 nan 0.000 0.508 363 F N -1.137 118.760 119.950 -0.088 0.000 2.724 363 F HA 0.485 5.043 4.527 0.052 0.000 0.306 363 F C 0.034 175.773 175.800 -0.101 0.000 1.100 363 F CA -0.594 57.330 58.000 -0.127 0.000 1.255 363 F CB -0.221 38.691 39.000 -0.147 0.000 1.072 363 F HN 0.155 nan 8.300 nan 0.000 0.589 364 I N 2.793 123.105 120.570 -0.431 0.000 2.315 364 I HA 0.174 4.376 4.170 0.054 0.000 0.291 364 I C 0.319 176.357 176.117 -0.131 0.000 1.006 364 I CA -0.935 60.226 61.300 -0.232 0.000 1.265 364 I CB 1.274 39.089 38.000 -0.308 0.000 1.387 364 I HN 0.020 nan 8.210 nan 0.000 0.475 365 K N 6.861 127.209 120.400 -0.087 0.000 2.511 365 K HA -0.125 4.227 4.320 0.054 0.000 0.277 365 K C -0.174 176.413 176.600 -0.020 0.000 1.025 365 K CA 0.435 56.722 56.287 -0.001 0.000 1.112 365 K CB 0.161 32.628 32.500 -0.054 0.000 0.859 365 K HN 0.647 nan 8.250 nan 0.000 0.485 366 D N 1.285 121.748 120.400 0.104 0.000 2.708 366 D HA -0.185 4.487 4.640 0.054 0.000 0.236 366 D C -0.796 174.882 176.300 -1.037 0.000 1.146 366 D CA 1.444 55.059 54.000 -0.642 0.000 0.662 366 D CB -1.147 39.441 40.800 -0.354 0.000 1.059 366 D HN 0.479 nan 8.370 nan 0.000 0.428 367 S N -0.222 115.074 115.700 -0.674 0.000 2.627 367 S HA 0.447 4.949 4.470 0.054 0.000 0.283 367 S C 0.071 174.521 174.600 -0.250 0.000 1.127 367 S CA -0.295 57.633 58.200 -0.453 0.000 0.863 367 S CB 2.035 65.058 63.200 -0.296 0.000 1.121 367 S HN 0.078 nan 8.310 nan 0.000 0.479 368 D N 0.773 121.077 120.400 -0.160 0.000 2.363 368 D HA 0.064 4.736 4.640 0.054 0.000 0.214 368 D C -0.560 175.729 176.300 -0.018 0.000 1.093 368 D CA -0.166 53.821 54.000 -0.021 0.000 0.837 368 D CB -0.237 40.577 40.800 0.023 0.000 0.948 368 D HN 0.588 nan 8.370 nan 0.000 0.507 369 D N 0.672 120.989 120.400 -0.139 0.000 2.274 369 D HA 0.343 5.015 4.640 0.054 0.000 0.239 369 D C 0.017 176.197 176.300 -0.201 0.000 1.104 369 D CA -0.943 52.981 54.000 -0.127 0.000 0.840 369 D CB 1.706 42.408 40.800 -0.162 0.000 1.100 369 D HN 0.037 nan 8.370 nan 0.000 0.477 370 A N 3.709 126.577 122.820 0.080 0.000 2.610 370 A HA 0.117 4.469 4.320 0.054 0.000 0.286 370 A C 0.565 178.317 177.584 0.280 0.000 1.306 370 A CA -0.784 51.321 52.037 0.113 0.000 0.942 370 A CB -0.191 18.866 19.000 0.095 0.000 1.112 370 A HN 0.534 nan 8.150 nan 0.000 0.527 371 R N 0.345 121.027 120.500 0.304 0.000 2.296 371 R HA 0.317 4.689 4.340 0.054 0.000 0.323 371 R C -0.420 175.898 176.300 0.030 0.000 1.067 371 R CA -0.364 55.838 56.100 0.170 0.000 0.946 371 R CB -0.207 30.100 30.300 0.013 0.000 0.991 371 R HN 0.131 nan 8.270 nan 0.000 0.448 372 N N 0.374 119.064 118.700 -0.017 0.000 2.776 372 N HA -0.142 4.631 4.740 0.054 0.000 0.249 372 N C -1.078 174.275 175.510 -0.261 0.000 1.111 372 N CA 1.400 54.361 53.050 -0.149 0.000 0.711 372 N CB -1.120 37.206 38.487 -0.268 0.000 1.065 372 N HN 0.884 nan 8.380 nan 0.000 0.556 373 T N -1.778 112.651 114.554 -0.208 0.000 2.908 373 T HA 0.185 4.567 4.350 0.054 0.000 0.301 373 T C -1.289 173.199 174.700 -0.353 0.000 1.019 373 T CA -0.983 60.926 62.100 -0.318 0.000 1.152 373 T CB 1.106 69.597 68.868 -0.628 0.000 0.966 373 T HN -0.035 nan 8.240 nan 0.000 0.540 374 P HA -0.023 nan 4.420 nan 0.000 0.225 374 P C 1.501 178.685 177.300 -0.194 0.000 1.148 374 P CA 0.570 63.538 63.100 -0.219 0.000 0.779 374 P CB 0.008 31.600 31.700 -0.180 0.000 0.780 375 S N -0.193 115.313 115.700 -0.323 0.000 2.402 375 S HA -0.187 4.315 4.470 0.054 0.000 0.229 375 S C 1.934 176.375 174.600 -0.265 0.000 1.021 375 S CA 1.263 59.277 58.200 -0.309 0.000 0.974 375 S CB -0.593 62.288 63.200 -0.532 0.000 0.800 375 S HN 0.384 nan 8.310 nan 0.000 0.484 376 E N 1.457 121.375 120.200 -0.471 0.000 2.031 376 E HA -0.101 4.281 4.350 0.054 0.000 0.193 376 E C -0.929 175.696 176.600 0.042 0.000 0.994 376 E CA 1.167 57.504 56.400 -0.105 0.000 0.800 376 E CB -0.636 29.040 29.700 -0.040 0.000 0.752 376 E HN 0.328 nan 8.360 nan 0.000 0.447 377 P HA -0.173 nan 4.420 nan 0.000 0.219 377 P C 0.845 178.151 177.300 0.010 0.000 1.146 377 P CA 1.164 64.265 63.100 0.001 0.000 0.808 377 P CB -0.221 31.470 31.700 -0.014 0.000 0.779 378 Y N 1.174 121.445 120.300 -0.047 0.000 2.153 378 Y HA -0.088 4.494 4.550 0.054 0.000 0.289 378 Y C 2.858 178.780 175.900 0.036 0.000 1.127 378 Y CA 1.520 59.611 58.100 -0.014 0.000 1.131 378 Y CB -0.605 37.854 38.460 -0.001 0.000 0.995 378 Y HN -0.303 nan 8.280 nan 0.000 0.505 379 R N 0.387 120.989 120.500 0.170 0.000 2.119 379 R HA -0.218 4.154 4.340 0.054 0.000 0.246 379 R C 1.639 177.928 176.300 -0.017 0.000 1.146 379 R CA 2.360 58.535 56.100 0.126 0.000 0.962 379 R CB -0.428 30.070 30.300 0.330 0.000 0.863 379 R HN 0.380 nan 8.270 nan 0.000 0.442 380 D N 0.399 120.792 120.400 -0.012 0.000 2.117 380 D HA -0.160 4.512 4.640 0.054 0.000 0.197 380 D C 1.976 178.181 176.300 -0.158 0.000 0.987 380 D CA 1.186 55.157 54.000 -0.049 0.000 0.829 380 D CB -0.210 40.577 40.800 -0.021 0.000 0.961 380 D HN 0.300 nan 8.370 nan 0.000 0.460 381 L N 0.120 121.164 121.223 -0.298 0.000 2.083 381 L HA -0.168 4.204 4.340 0.054 0.000 0.209 381 L C 2.532 179.149 176.870 -0.423 0.000 1.083 381 L CA 0.751 55.275 54.840 -0.527 0.000 0.752 381 L CB -0.361 41.120 42.059 -0.964 0.000 0.899 381 L HN 0.140 nan 8.230 nan 0.000 0.433 382 C N -0.352 118.770 119.300 -0.297 0.000 2.453 382 C HA -0.108 4.385 4.460 0.054 0.000 0.277 382 C C 2.741 177.707 174.990 -0.040 0.000 1.262 382 C CA 0.271 59.240 59.018 -0.082 0.000 1.718 382 C CB -0.728 26.939 27.740 -0.122 0.000 2.031 382 C HN 0.425 nan 8.230 nan 0.000 0.480 383 L N 0.709 121.900 121.223 -0.053 0.000 2.042 383 L HA -0.193 4.179 4.340 0.054 0.000 0.210 383 L C 2.607 179.462 176.870 -0.025 0.000 1.076 383 L CA 1.631 56.458 54.840 -0.021 0.000 0.749 383 L CB -0.592 41.463 42.059 -0.007 0.000 0.893 383 L HN 0.432 nan 8.230 nan 0.000 0.432 384 K N -0.075 120.294 120.400 -0.053 0.000 2.148 384 K HA -0.076 4.276 4.320 0.054 0.000 0.204 384 K C 1.930 178.514 176.600 -0.026 0.000 1.050 384 K CA 1.203 57.462 56.287 -0.046 0.000 0.942 384 K CB -0.154 32.303 32.500 -0.072 0.000 0.724 384 K HN 0.263 nan 8.250 nan 0.000 0.446 385 A N 0.418 123.229 122.820 -0.016 0.000 2.218 385 A HA 0.215 4.567 4.320 0.054 0.000 0.209 385 A C 1.245 178.849 177.584 0.034 0.000 1.168 385 A CA 0.769 52.827 52.037 0.035 0.000 0.804 385 A CB -0.051 19.025 19.000 0.125 0.000 0.834 385 A HN 0.389 nan 8.150 nan 0.000 0.482 386 G N -2.228 106.584 108.800 0.019 0.000 2.141 386 G HA2 0.235 4.228 3.960 0.054 0.000 0.164 386 G HA3 0.235 4.228 3.960 0.054 0.000 0.164 386 G C 0.145 175.055 174.900 0.016 0.000 1.009 386 G CA 0.049 45.158 45.100 0.015 0.000 0.677 386 G HN 1.430 nan 8.290 nan 0.000 0.508 387 A N 0.263 123.094 122.820 0.019 0.000 2.303 387 A HA 0.879 5.231 4.320 0.054 0.000 0.317 387 A C 0.788 178.383 177.584 0.018 0.000 1.149 387 A CA 0.536 52.585 52.037 0.020 0.000 0.822 387 A CB 0.845 19.862 19.000 0.028 0.000 1.131 387 A HN 1.820 nan 8.150 nan 0.000 0.493 388 S N 0.463 116.174 115.700 0.018 0.000 2.565 388 S HA 0.552 5.054 4.470 0.054 0.000 0.276 388 S C -0.277 174.342 174.600 0.031 0.000 1.326 388 S CA -0.503 57.709 58.200 0.020 0.000 1.045 388 S CB 0.952 64.162 63.200 0.016 0.000 0.918 388 S HN 0.808 nan 8.310 nan 0.000 0.505 389 V N 3.789 123.724 119.914 0.035 0.000 2.577 389 V HA 0.417 4.569 4.120 0.054 0.000 0.303 389 V C -0.318 175.802 176.094 0.044 0.000 1.042 389 V CA -0.616 61.716 62.300 0.054 0.000 0.872 389 V CB 1.648 33.514 31.823 0.072 0.000 0.998 389 V HN 0.952 nan 8.190 nan 0.000 0.423 390 M N 4.316 123.948 119.600 0.054 0.000 2.336 390 M HA 0.623 5.135 4.480 0.054 0.000 0.342 390 M C -0.972 175.370 176.300 0.070 0.000 1.128 390 M CA -0.792 54.536 55.300 0.047 0.000 1.016 390 M CB 2.143 34.773 32.600 0.050 0.000 1.665 390 M HN 0.361 nan 8.290 nan 0.000 0.445 391 V N 2.369 122.307 119.914 0.040 0.000 2.483 391 V HA 0.397 4.549 4.120 0.054 0.000 0.295 391 V C -0.385 175.777 176.094 0.114 0.000 1.035 391 V CA -0.641 61.697 62.300 0.062 0.000 0.896 391 V CB 1.554 33.322 31.823 -0.091 0.000 0.986 391 V HN 0.728 nan 8.190 nan 0.000 0.447 392 H N 4.471 123.598 119.070 0.095 0.000 2.572 392 H HA 0.581 5.169 4.556 0.054 0.000 0.359 392 H C -1.810 173.666 175.328 0.246 0.000 1.134 392 H CA -0.475 55.655 56.048 0.136 0.000 1.187 392 H CB 2.246 32.099 29.762 0.151 0.000 1.597 392 H HN 0.788 nan 8.280 nan 0.000 0.524 393 D N 5.318 125.559 120.400 -0.265 0.000 2.878 393 D HA 0.095 4.768 4.640 0.054 0.000 0.211 393 D C -2.592 173.474 176.300 -0.389 0.000 1.271 393 D CA -1.306 52.692 54.000 -0.004 0.000 0.845 393 D CB 3.017 43.960 40.800 0.238 0.000 1.679 393 D HN 0.289 nan 8.370 nan 0.000 0.536 394 P HA 0.157 nan 4.420 nan 0.000 0.257 394 P C 0.179 177.011 177.300 -0.780 0.000 1.281 394 P CA 0.306 63.013 63.100 -0.654 0.000 0.826 394 P CB 0.147 31.385 31.700 -0.771 0.000 1.237 395 Y N -1.555 118.616 120.300 -0.213 0.000 2.701 395 Y HA 0.147 4.733 4.550 0.060 0.000 0.275 395 Y C 1.265 177.122 175.900 -0.072 0.000 1.133 395 Y CA -0.184 57.822 58.100 -0.158 0.000 1.241 395 Y CB -0.241 38.090 38.460 -0.215 0.000 1.389 395 Y HN -0.395 nan 8.280 nan 0.000 0.486 396 V N 1.940 121.923 119.914 0.114 0.000 2.521 396 V HA 0.024 4.176 4.120 0.054 0.000 0.286 396 V C 0.815 176.943 176.094 0.056 0.000 1.034 396 V CA 0.029 62.404 62.300 0.125 0.000 1.045 396 V CB 0.957 32.905 31.823 0.208 0.000 0.974 396 V HN 0.113 nan 8.190 nan 0.000 0.480 397 V N 3.242 123.200 119.914 0.072 0.000 2.490 397 V HA 0.198 4.350 4.120 0.054 0.000 0.238 397 V C 0.758 176.877 176.094 0.041 0.000 1.056 397 V CA 0.754 63.076 62.300 0.037 0.000 1.075 397 V CB -0.082 31.765 31.823 0.040 0.000 0.746 397 V HN 0.879 nan 8.190 nan 0.000 0.479 398 N N -0.448 118.299 118.700 0.079 0.000 2.571 398 N HA 0.248 5.021 4.740 0.054 0.000 0.286 398 N C -2.116 173.475 175.510 0.137 0.000 1.138 398 N CA -0.345 52.750 53.050 0.076 0.000 0.859 398 N CB 1.708 40.221 38.487 0.044 0.000 1.414 398 N HN 0.309 nan 8.380 nan 0.000 0.529 399 Y N 3.362 123.661 120.300 -0.002 0.000 2.409 399 Y HA 0.557 5.138 4.550 0.051 0.000 0.339 399 Y C -1.958 173.958 175.900 0.027 0.000 1.033 399 Y CA -1.848 56.279 58.100 0.044 0.000 1.094 399 Y CB 1.424 39.904 38.460 0.033 0.000 1.210 399 Y HN 0.409 nan 8.280 nan 0.000 0.456 400 P HA 0.143 nan 4.420 nan 0.000 0.258 400 P C 0.171 177.457 177.300 -0.023 0.000 1.214 400 P CA 1.464 64.456 63.100 -0.181 0.000 0.872 400 P CB 0.011 31.536 31.700 -0.291 0.000 0.890 401 G N 1.790 110.604 108.800 0.023 0.000 2.221 401 G HA2 -0.171 3.821 3.960 0.054 0.000 0.265 401 G HA3 -0.171 3.821 3.960 0.054 0.000 0.265 401 G C -0.080 174.863 174.900 0.071 0.000 1.041 401 G CA -0.148 44.979 45.100 0.045 0.000 0.807 401 G HN 0.574 nan 8.290 nan 0.000 0.502 402 V N -0.175 119.780 119.914 0.069 0.000 2.777 402 V HA 0.337 4.489 4.120 0.054 0.000 0.306 402 V C -0.127 175.882 176.094 -0.141 0.000 1.112 402 V CA -1.055 61.214 62.300 -0.052 0.000 0.917 402 V CB 1.963 33.699 31.823 -0.145 0.000 1.018 402 V HN 0.374 nan 8.190 nan 0.000 0.426 403 E N 5.238 125.347 120.200 -0.152 0.000 2.223 403 E HA 0.353 4.735 4.350 0.054 0.000 0.282 403 E C -0.952 175.526 176.600 -0.204 0.000 1.046 403 E CA -0.353 55.966 56.400 -0.135 0.000 0.857 403 E CB 1.180 30.834 29.700 -0.077 0.000 1.055 403 E HN 0.310 nan 8.360 nan 0.000 0.409 404 I N 2.301 122.760 120.570 -0.186 0.000 2.378 404 I HA 0.138 4.340 4.170 0.054 0.000 0.291 404 I C 0.420 176.468 176.117 -0.115 0.000 0.992 404 I CA -0.451 60.735 61.300 -0.190 0.000 1.154 404 I CB 1.200 39.084 38.000 -0.194 0.000 1.315 404 I HN 0.299 nan 8.210 nan 0.000 0.448 405 S N 4.253 119.902 115.700 -0.085 0.000 2.578 405 S HA 0.283 4.785 4.470 0.054 0.000 0.283 405 S C 0.820 175.315 174.600 -0.175 0.000 1.195 405 S CA -0.585 57.578 58.200 -0.061 0.000 1.050 405 S CB 1.015 64.230 63.200 0.026 0.000 1.012 405 S HN 0.685 nan 8.310 nan 0.000 0.511 406 D N 2.493 122.806 120.400 -0.145 0.000 2.350 406 D HA -0.054 4.618 4.640 0.054 0.000 0.213 406 D C 0.099 176.402 176.300 0.005 0.000 1.031 406 D CA 0.003 53.870 54.000 -0.222 0.000 0.861 406 D CB -0.292 40.422 40.800 -0.144 0.000 0.926 406 D HN 0.431 nan 8.370 nan 0.000 0.520 407 N N 1.663 120.433 118.700 0.118 0.000 2.521 407 N HA 0.093 4.865 4.740 0.054 0.000 0.236 407 N C -0.384 175.328 175.510 0.337 0.000 1.067 407 N CA -0.317 52.850 53.050 0.195 0.000 0.939 407 N CB 0.499 39.057 38.487 0.119 0.000 1.201 407 N HN 0.178 nan 8.380 nan 0.000 0.511 408 L N 2.769 124.199 121.223 0.345 0.000 2.485 408 L HA 0.012 4.384 4.340 0.054 0.000 0.275 408 L C 1.304 178.395 176.870 0.367 0.000 1.207 408 L CA 0.795 55.749 54.840 0.190 0.000 0.855 408 L CB 0.461 42.487 42.059 -0.054 0.000 1.114 408 L HN 0.814 nan 8.230 nan 0.000 0.485 409 E N 0.729 121.188 120.200 0.432 0.000 3.899 409 E HA -0.317 4.065 4.350 0.054 0.000 0.148 409 E C 1.182 177.863 176.600 0.135 0.000 0.913 409 E CA 1.173 57.760 56.400 0.312 0.000 2.802 409 E CB -0.951 29.014 29.700 0.443 0.000 1.466 409 E HN 0.855 nan 8.360 nan 0.000 0.652 410 E N 1.108 121.397 120.200 0.147 0.000 2.070 410 E HA -0.175 4.207 4.350 0.054 0.000 0.197 410 E C 2.021 178.675 176.600 0.091 0.000 1.004 410 E CA 2.452 58.909 56.400 0.095 0.000 0.805 410 E CB -0.069 29.687 29.700 0.092 0.000 0.744 410 E HN 0.293 nan 8.360 nan 0.000 0.451 411 V N -0.026 119.969 119.914 0.135 0.000 2.427 411 V HA -0.188 3.964 4.120 0.054 0.000 0.248 411 V C 2.187 178.333 176.094 0.087 0.000 1.051 411 V CA 1.413 63.786 62.300 0.122 0.000 1.048 411 V CB 0.079 32.012 31.823 0.184 0.000 0.666 411 V HN 0.239 nan 8.190 nan 0.000 0.456 412 V N -0.796 119.172 119.914 0.090 0.000 3.235 412 V HA 0.060 4.212 4.120 0.054 0.000 0.259 412 V C 1.413 177.489 176.094 -0.030 0.000 1.133 412 V CA 0.261 62.589 62.300 0.047 0.000 1.128 412 V CB -0.497 31.388 31.823 0.102 0.000 0.757 412 V HN 0.408 nan 8.190 nan 0.000 0.469 413 R N 1.832 122.306 120.500 -0.044 0.000 2.537 413 R HA -0.091 4.281 4.340 0.054 0.000 0.281 413 R C 0.768 177.043 176.300 -0.042 0.000 0.988 413 R CA 0.679 56.738 56.100 -0.068 0.000 1.077 413 R CB -0.040 30.234 30.300 -0.043 0.000 0.932 413 R HN 0.579 nan 8.270 nan 0.000 0.409 414 N N -0.099 118.567 118.700 -0.056 0.000 2.815 414 N HA -0.234 4.538 4.740 0.054 0.000 0.247 414 N C -0.755 174.741 175.510 -0.024 0.000 1.030 414 N CA 1.364 54.391 53.050 -0.039 0.000 0.881 414 N CB -1.493 36.978 38.487 -0.026 0.000 1.134 414 N HN 0.647 nan 8.380 nan 0.000 0.582 415 A N 0.751 123.560 122.820 -0.018 0.000 2.454 415 A HA 0.195 4.547 4.320 0.054 0.000 0.260 415 A C 1.206 178.789 177.584 -0.002 0.000 1.106 415 A CA 0.058 52.097 52.037 0.004 0.000 0.780 415 A CB 0.368 19.383 19.000 0.024 0.000 1.044 415 A HN 0.164 nan 8.150 nan 0.000 0.498 416 D N 1.470 121.871 120.400 0.003 0.000 2.183 416 D HA 0.093 4.766 4.640 0.054 0.000 0.203 416 D C 0.777 177.086 176.300 0.015 0.000 0.969 416 D CA 1.800 55.799 54.000 -0.002 0.000 0.842 416 D CB 0.245 41.043 40.800 -0.003 0.000 0.957 416 D HN 0.655 nan 8.370 nan 0.000 0.484 417 A N 0.458 123.297 122.820 0.033 0.000 2.414 417 A HA 0.618 4.970 4.320 0.054 0.000 0.306 417 A C -0.954 176.667 177.584 0.061 0.000 1.054 417 A CA -0.556 51.510 52.037 0.049 0.000 0.724 417 A CB 1.514 20.535 19.000 0.035 0.000 1.267 417 A HN -0.001 nan 8.150 nan 0.000 0.418 418 I N 1.987 122.599 120.570 0.070 0.000 2.389 418 I HA 0.459 4.661 4.170 0.054 0.000 0.288 418 I C -0.824 175.266 176.117 -0.045 0.000 0.999 418 I CA -0.744 60.577 61.300 0.035 0.000 1.129 418 I CB 2.006 40.057 38.000 0.085 0.000 1.288 418 I HN 0.289 nan 8.210 nan 0.000 0.444 419 V N 7.156 127.023 119.914 -0.078 0.000 2.407 419 V HA 0.341 4.493 4.120 0.054 0.000 0.291 419 V C -0.122 175.842 176.094 -0.216 0.000 1.018 419 V CA -0.736 61.469 62.300 -0.158 0.000 0.842 419 V CB 1.849 33.583 31.823 -0.148 0.000 0.996 419 V HN 0.385 nan 8.190 nan 0.000 0.426 420 V N 7.005 126.774 119.914 -0.241 0.000 2.348 420 V HA 0.327 4.479 4.120 0.054 0.000 0.270 420 V C 0.537 176.523 176.094 -0.181 0.000 1.037 420 V CA 0.010 62.169 62.300 -0.235 0.000 0.872 420 V CB 1.226 32.925 31.823 -0.206 0.000 1.002 420 V HN 0.782 nan 8.190 nan 0.000 0.464 421 L N 3.883 125.024 121.223 -0.138 0.000 2.672 421 L HA 0.563 4.935 4.340 0.054 0.000 0.236 421 L C 0.971 177.804 176.870 -0.062 0.000 1.092 421 L CA 0.536 55.302 54.840 -0.123 0.000 0.887 421 L CB 0.329 42.305 42.059 -0.139 0.000 1.168 421 L HN 0.674 nan 8.230 nan 0.000 0.502 422 A N -0.380 122.426 122.820 -0.024 0.000 2.371 422 A HA 0.672 5.024 4.320 0.054 0.000 0.311 422 A C 0.591 178.100 177.584 -0.125 0.000 1.068 422 A CA -0.142 51.800 52.037 -0.158 0.000 0.744 422 A CB 1.018 19.759 19.000 -0.432 0.000 1.239 422 A HN 0.092 nan 8.150 nan 0.000 0.435 423 G N 1.645 110.349 108.800 -0.160 0.000 3.375 423 G HA2 0.269 4.261 3.960 0.054 0.000 0.247 423 G HA3 0.269 4.261 3.960 0.054 0.000 0.247 423 G C 0.240 175.093 174.900 -0.077 0.000 1.343 423 G CA -0.168 44.884 45.100 -0.080 0.000 1.368 423 G HN 0.752 nan 8.290 nan 0.000 0.549 424 H N -0.139 118.883 119.070 -0.081 0.000 2.929 424 H HA 0.054 4.641 4.556 0.052 0.000 0.358 424 H C 1.467 176.662 175.328 -0.221 0.000 1.111 424 H CA 0.023 55.925 56.048 -0.242 0.000 1.409 424 H CB 0.989 30.398 29.762 -0.588 0.000 1.373 424 H HN 0.111 nan 8.280 nan 0.000 0.610 425 S N 1.740 117.440 115.700 0.001 0.000 2.368 425 S HA -0.131 4.371 4.470 0.054 0.000 0.224 425 S C 2.195 176.763 174.600 -0.052 0.000 1.029 425 S CA 0.932 59.115 58.200 -0.028 0.000 0.988 425 S CB -0.102 63.090 63.200 -0.013 0.000 0.838 425 S HN 0.756 nan 8.310 nan 0.000 0.462 426 A N 0.357 123.108 122.820 -0.117 0.000 1.986 426 A HA -0.147 4.205 4.320 0.054 0.000 0.220 426 A C 1.688 179.301 177.584 0.049 0.000 1.171 426 A CA 1.597 53.571 52.037 -0.106 0.000 0.640 426 A CB -0.741 18.150 19.000 -0.181 0.000 0.811 426 A HN 0.613 nan 8.150 nan 0.000 0.451 427 Y N -1.054 119.262 120.300 0.027 0.000 2.490 427 Y HA 0.151 4.734 4.550 0.055 0.000 0.285 427 Y C 2.627 178.516 175.900 -0.019 0.000 1.117 427 Y CA 0.187 58.284 58.100 -0.004 0.000 1.262 427 Y CB -0.848 37.618 38.460 0.011 0.000 1.043 427 Y HN 0.259 nan 8.280 nan 0.000 0.553 428 S N -0.493 115.271 115.700 0.107 0.000 2.603 428 S HA -0.032 4.470 4.470 0.054 0.000 0.220 428 S C 1.592 176.207 174.600 0.025 0.000 0.967 428 S CA 0.850 59.073 58.200 0.039 0.000 0.920 428 S CB -0.263 62.934 63.200 -0.005 0.000 0.773 428 S HN 0.505 nan 8.310 nan 0.000 0.529 429 S N 0.223 115.937 115.700 0.024 0.000 2.629 429 S HA 0.318 4.820 4.470 0.054 0.000 0.236 429 S C 0.071 174.665 174.600 -0.010 0.000 1.010 429 S CA -0.514 57.681 58.200 -0.008 0.000 0.981 429 S CB -0.189 62.985 63.200 -0.043 0.000 0.919 429 S HN 0.320 nan 8.310 nan 0.000 0.514 430 L N 3.519 124.771 121.223 0.048 0.000 2.500 430 L HA 0.296 4.669 4.340 0.054 0.000 0.272 430 L C -0.304 176.668 176.870 0.171 0.000 1.149 430 L CA 0.567 55.459 54.840 0.087 0.000 0.897 430 L CB 0.229 42.379 42.059 0.151 0.000 1.178 430 L HN -0.011 nan 8.230 nan 0.000 0.473 431 K N 4.672 125.130 120.400 0.096 0.000 2.185 431 K HA 0.375 4.727 4.320 0.054 0.000 0.269 431 K C 0.876 177.418 176.600 -0.097 0.000 0.987 431 K CA 0.238 56.522 56.287 -0.005 0.000 0.865 431 K CB 1.785 34.280 32.500 -0.007 0.000 1.090 431 K HN 0.775 nan 8.250 nan 0.000 0.450 432 A N 3.316 125.707 122.820 -0.716 0.000 1.903 432 A HA -0.267 4.086 4.320 0.054 0.000 0.219 432 A C 1.725 179.265 177.584 -0.073 0.000 1.191 432 A CA 2.020 53.494 52.037 -0.938 0.000 0.638 432 A CB -0.347 17.831 19.000 -1.370 0.000 0.823 432 A HN 0.874 nan 8.150 nan 0.000 0.451 433 D N -1.819 118.553 120.400 -0.046 0.000 2.126 433 D HA -0.233 4.439 4.640 0.054 0.000 0.190 433 D C 1.694 178.085 176.300 0.151 0.000 1.001 433 D CA 1.985 56.024 54.000 0.065 0.000 0.841 433 D CB -0.247 40.583 40.800 0.049 0.000 0.949 433 D HN 0.773 nan 8.370 nan 0.000 0.446 434 W N 1.457 122.764 121.300 0.012 0.000 2.388 434 W HA -0.083 4.610 4.660 0.055 0.000 0.294 434 W C 2.323 178.892 176.519 0.084 0.000 1.212 434 W CA 2.032 59.399 57.345 0.036 0.000 1.271 434 W CB -0.193 29.284 29.460 0.027 0.000 1.126 434 W HN -0.051 nan 8.180 nan 0.000 0.535 435 A N 0.135 123.183 122.820 0.381 0.000 2.014 435 A HA -0.110 4.242 4.320 0.054 0.000 0.218 435 A C 2.015 179.708 177.584 0.181 0.000 1.163 435 A CA 1.334 53.572 52.037 0.335 0.000 0.652 435 A CB -0.630 18.761 19.000 0.650 0.000 0.808 435 A HN 0.147 nan 8.150 nan 0.000 0.449 436 K N 0.726 121.245 120.400 0.197 0.000 2.155 436 K HA -0.107 4.246 4.320 0.054 0.000 0.203 436 K C 1.943 178.477 176.600 -0.110 0.000 1.052 436 K CA 1.644 57.906 56.287 -0.041 0.000 0.948 436 K CB -0.112 32.397 32.500 0.014 0.000 0.728 436 K HN 0.730 nan 8.250 nan 0.000 0.448 437 K N -0.340 119.986 120.400 -0.123 0.000 2.284 437 K HA 0.037 4.389 4.320 0.054 0.000 0.198 437 K C 1.645 178.091 176.600 -0.257 0.000 1.048 437 K CA 0.528 56.715 56.287 -0.165 0.000 0.987 437 K CB 0.169 32.595 32.500 -0.123 0.000 0.800 437 K HN -0.169 nan 8.250 nan 0.000 0.486 438 V N 2.219 121.885 119.914 -0.413 0.000 2.878 438 V HA -0.115 4.037 4.120 0.054 0.000 0.250 438 V C 2.314 178.241 176.094 -0.278 0.000 1.075 438 V CA 1.702 63.716 62.300 -0.476 0.000 1.096 438 V CB 0.435 31.675 31.823 -0.973 0.000 0.724 438 V HN 0.578 nan 8.190 nan 0.000 0.467 439 S N -0.649 114.925 115.700 -0.210 0.000 2.486 439 S HA 0.328 4.830 4.470 0.054 0.000 0.220 439 S C 1.482 176.012 174.600 -0.116 0.000 1.011 439 S CA 1.000 59.124 58.200 -0.126 0.000 0.921 439 S CB 0.548 63.705 63.200 -0.072 0.000 0.785 439 S HN 1.022 nan 8.310 nan 0.000 0.517 440 A N 1.753 124.493 122.820 -0.133 0.000 5.122 440 A HA -0.406 3.946 4.320 0.054 0.000 0.315 440 A C 1.269 178.783 177.584 -0.116 0.000 1.926 440 A CA 2.262 54.231 52.037 -0.113 0.000 0.712 440 A CB -2.135 16.811 19.000 -0.089 0.000 1.325 440 A HN 0.861 nan 8.150 nan 0.000 0.371 441 K N -3.574 116.772 120.400 -0.089 0.000 10.669 441 K HA -0.119 4.233 4.320 0.054 0.000 0.523 441 K C 1.684 178.236 176.600 -0.080 0.000 0.380 441 K CA 5.029 61.266 56.287 -0.083 0.000 1.946 441 K CB -1.847 30.598 32.500 -0.093 0.000 0.755 441 K HN 2.758 nan 8.250 nan 0.000 1.190 442 A N -2.436 120.319 122.820 -0.107 0.000 3.139 442 A HA -0.121 4.231 4.320 0.054 0.000 0.200 442 A C -0.619 176.910 177.584 -0.092 0.000 0.659 442 A CA 0.759 52.744 52.037 -0.086 0.000 2.093 442 A CB -1.067 17.901 19.000 -0.053 0.000 0.786 442 A HN 0.428 nan 8.150 nan 0.000 0.610 443 N N 1.611 120.259 118.700 -0.087 0.000 2.746 443 N HA 0.543 5.316 4.740 0.054 0.000 0.250 443 N C -3.189 172.235 175.510 -0.143 0.000 1.146 443 N CA -1.094 51.906 53.050 -0.084 0.000 0.828 443 N CB 1.848 40.363 38.487 0.048 0.000 1.158 443 N HN 0.347 nan 8.380 nan 0.000 0.519 444 P HA 0.096 nan 4.420 nan 0.000 0.274 444 P C -0.408 176.859 177.300 -0.054 0.000 1.231 444 P CA -0.301 62.629 63.100 -0.285 0.000 0.790 444 P CB 1.007 32.384 31.700 -0.538 0.000 0.951 445 V N 3.499 123.468 119.914 0.093 0.000 2.472 445 V HA 0.426 4.579 4.120 0.054 0.000 0.290 445 V C 0.302 176.541 176.094 0.241 0.000 1.037 445 V CA -0.430 61.971 62.300 0.169 0.000 0.908 445 V CB 1.288 33.147 31.823 0.061 0.000 0.985 445 V HN 0.458 nan 8.190 nan 0.000 0.454 446 I N 5.695 126.396 120.570 0.218 0.000 2.499 446 I HA 0.551 4.753 4.170 0.054 0.000 0.288 446 I C -1.192 174.818 176.117 -0.178 0.000 1.048 446 I CA -0.228 61.085 61.300 0.022 0.000 1.062 446 I CB 1.221 39.146 38.000 -0.125 0.000 1.238 446 I HN 0.368 nan 8.210 nan 0.000 0.426 447 I N 6.490 126.930 120.570 -0.217 0.000 2.389 447 I HA 0.401 4.603 4.170 0.054 0.000 0.288 447 I C -0.882 175.055 176.117 -0.299 0.000 0.999 447 I CA -0.409 60.704 61.300 -0.311 0.000 1.129 447 I CB 1.369 39.221 38.000 -0.247 0.000 1.288 447 I HN 0.520 nan 8.210 nan 0.000 0.444 448 D N 4.187 124.393 120.400 -0.324 0.000 2.440 448 D HA 0.527 5.199 4.640 0.054 0.000 0.239 448 D C 0.731 176.961 176.300 -0.116 0.000 1.084 448 D CA -0.287 53.595 54.000 -0.198 0.000 0.843 448 D CB 1.869 42.595 40.800 -0.124 0.000 1.097 448 D HN 0.711 nan 8.370 nan 0.000 0.531 449 G N 3.044 111.784 108.800 -0.100 0.000 3.159 449 G HA2 0.028 4.020 3.960 0.054 0.000 0.232 449 G HA3 0.028 4.020 3.960 0.054 0.000 0.232 449 G C 0.798 175.709 174.900 0.019 0.000 1.116 449 G CA -0.255 44.819 45.100 -0.044 0.000 0.767 449 G HN 0.310 nan 8.290 nan 0.000 0.547 450 R N 0.123 120.632 120.500 0.015 0.000 2.592 450 R HA 0.164 4.536 4.340 0.054 0.000 0.439 450 R C 0.425 176.729 176.300 0.006 0.000 0.995 450 R CA -0.546 55.569 56.100 0.024 0.000 1.141 450 R CB -0.643 29.650 30.300 -0.012 0.000 1.495 450 R HN 0.221 nan 8.270 nan 0.000 0.579 451 N N 0.769 119.484 118.700 0.025 0.000 2.708 451 N HA -0.162 4.611 4.740 0.054 0.000 0.249 451 N C 0.591 176.033 175.510 -0.113 0.000 1.097 451 N CA 0.978 53.982 53.050 -0.076 0.000 0.710 451 N CB -0.819 37.560 38.487 -0.179 0.000 1.032 451 N HN 0.245 nan 8.380 nan 0.000 0.551 452 V N -3.285 116.589 119.914 -0.067 0.000 3.643 452 V HA 0.456 4.608 4.120 0.054 0.000 0.280 452 V C 0.837 176.897 176.094 -0.057 0.000 1.351 452 V CA 0.203 62.469 62.300 -0.057 0.000 1.073 452 V CB 0.106 31.926 31.823 -0.006 0.000 0.863 452 V HN 0.204 nan 8.190 nan 0.000 0.436 453 I N 1.825 122.346 120.570 -0.081 0.000 2.339 453 I HA 0.405 4.607 4.170 0.054 0.000 0.290 453 I C 0.234 176.277 176.117 -0.123 0.000 0.994 453 I CA -0.230 60.985 61.300 -0.142 0.000 1.191 453 I CB 1.513 39.303 38.000 -0.350 0.000 1.343 453 I HN 0.043 nan 8.210 nan 0.000 0.458 454 E N 9.178 129.335 120.200 -0.071 0.000 2.159 454 E HA 0.105 4.487 4.350 0.054 0.000 0.272 454 E C -1.948 174.538 176.600 -0.190 0.000 1.138 454 E CA -1.669 54.671 56.400 -0.101 0.000 0.915 454 E CB 1.119 30.803 29.700 -0.026 0.000 1.028 454 E HN 0.305 nan 8.360 nan 0.000 0.423 455 P HA -0.074 nan 4.420 nan 0.000 0.216 455 P C 0.635 177.580 177.300 -0.592 0.000 1.153 455 P CA 0.662 63.178 63.100 -0.974 0.000 0.844 455 P CB 0.398 31.051 31.700 -1.745 0.000 0.787 456 D N -0.453 119.673 120.400 -0.457 0.000 2.190 456 D HA -0.200 4.472 4.640 0.054 0.000 0.200 456 D C 1.917 178.144 176.300 -0.122 0.000 0.992 456 D CA 1.026 54.882 54.000 -0.240 0.000 0.854 456 D CB -0.498 40.224 40.800 -0.129 0.000 0.936 456 D HN 0.350 nan 8.370 nan 0.000 0.462 457 E N -0.745 119.402 120.200 -0.087 0.000 2.077 457 E HA -0.170 4.212 4.350 0.054 0.000 0.193 457 E C 1.862 178.354 176.600 -0.180 0.000 0.989 457 E CA 0.793 57.124 56.400 -0.114 0.000 0.800 457 E CB -0.098 29.524 29.700 -0.131 0.000 0.746 457 E HN 0.270 nan 8.360 nan 0.000 0.452 458 F N 0.654 120.466 119.950 -0.229 0.000 2.149 458 F HA -0.022 4.538 4.527 0.054 0.000 0.294 458 F C 2.340 178.147 175.800 0.012 0.000 1.095 458 F CA 0.691 58.536 58.000 -0.257 0.000 1.276 458 F CB -0.190 38.483 39.000 -0.545 0.000 1.023 458 F HN -0.007 nan 8.300 nan 0.000 0.480 459 I N 0.194 120.806 120.570 0.070 0.000 2.113 459 I HA -0.322 3.880 4.170 0.054 0.000 0.242 459 I C 2.609 178.799 176.117 0.121 0.000 1.064 459 I CA 1.756 63.067 61.300 0.019 0.000 1.320 459 I CB -1.229 36.627 38.000 -0.239 0.000 1.028 459 I HN 0.234 nan 8.210 nan 0.000 0.406 460 G N 0.032 108.869 108.800 0.061 0.000 2.653 460 G HA2 -0.237 3.755 3.960 0.054 0.000 0.212 460 G HA3 -0.237 3.755 3.960 0.054 0.000 0.212 460 G C 1.500 176.455 174.900 0.091 0.000 1.138 460 G CA 0.520 45.661 45.100 0.068 0.000 0.782 460 G HN 0.232 nan 8.290 nan 0.000 0.535 461 K N -0.758 119.736 120.400 0.157 0.000 2.387 461 K HA 0.369 4.721 4.320 0.054 0.000 0.203 461 K C 1.391 178.113 176.600 0.203 0.000 1.030 461 K CA 0.538 56.933 56.287 0.180 0.000 1.099 461 K CB 0.388 33.019 32.500 0.220 0.000 0.863 461 K HN 0.215 nan 8.250 nan 0.000 0.529 462 G N -0.090 108.842 108.800 0.220 0.000 2.176 462 G HA2 -0.241 3.752 3.960 0.054 0.000 0.232 462 G HA3 -0.241 3.752 3.960 0.054 0.000 0.232 462 G C -0.086 174.912 174.900 0.165 0.000 0.986 462 G CA -0.271 44.920 45.100 0.152 0.000 0.643 462 G HN 0.160 nan 8.290 nan 0.000 0.522 463 F N 0.406 120.466 119.950 0.184 0.000 2.410 463 F HA 0.532 5.091 4.527 0.054 0.000 0.334 463 F C 0.997 176.944 175.800 0.245 0.000 1.134 463 F CA -0.339 57.792 58.000 0.217 0.000 1.227 463 F CB 1.472 40.652 39.000 0.301 0.000 1.194 463 F HN -0.049 nan 8.300 nan 0.000 0.571 464 V N 4.003 124.155 119.914 0.396 0.000 2.333 464 V HA 0.125 4.278 4.120 0.054 0.000 0.274 464 V C -0.778 175.534 176.094 0.362 0.000 1.028 464 V CA -0.785 61.701 62.300 0.310 0.000 0.851 464 V CB 0.303 32.184 31.823 0.096 0.000 1.000 464 V HN 0.563 nan 8.190 nan 0.000 0.456 465 Y N 6.353 126.871 120.300 0.362 0.000 2.323 465 Y HA 0.635 5.217 4.550 0.053 0.000 0.331 465 Y C -0.028 175.973 175.900 0.169 0.000 1.092 465 Y CA -0.438 57.746 58.100 0.140 0.000 1.150 465 Y CB 0.952 39.362 38.460 -0.083 0.000 1.200 465 Y HN 0.438 nan 8.280 nan 0.000 0.472 466 K N 4.066 123.970 120.400 -0.827 0.000 2.426 466 K HA 0.665 5.017 4.320 0.054 0.000 0.251 466 K C -1.021 174.888 176.600 -1.151 0.000 0.941 466 K CA -0.847 54.866 56.287 -0.958 0.000 0.808 466 K CB 2.092 34.124 32.500 -0.780 0.000 1.265 466 K HN 0.930 nan 8.250 nan 0.000 0.432 467 G N 1.321 109.989 108.800 -0.221 0.000 2.612 467 G HA2 0.513 4.505 3.960 0.054 0.000 0.298 467 G HA3 0.513 4.505 3.960 0.054 0.000 0.298 467 G C -0.499 174.579 174.900 0.297 0.000 1.336 467 G CA -0.793 44.329 45.100 0.037 0.000 0.953 467 G HN 0.444 nan 8.290 nan 0.000 0.482 468 I N 1.228 121.921 120.570 0.205 0.000 2.710 468 I HA 0.183 4.385 4.170 0.054 0.000 0.286 468 I C 1.638 177.936 176.117 0.302 0.000 1.181 468 I CA 1.540 62.998 61.300 0.264 0.000 1.430 468 I CB 0.934 39.058 38.000 0.206 0.000 1.367 468 I HN 0.986 nan 8.210 nan 0.000 0.577 469 G N 4.950 113.903 108.800 0.255 0.000 2.180 469 G HA2 -0.275 3.717 3.960 0.054 0.000 0.263 469 G HA3 -0.275 3.717 3.960 0.054 0.000 0.263 469 G C 0.323 175.273 174.900 0.083 0.000 0.989 469 G CA -0.164 45.006 45.100 0.118 0.000 0.692 469 G HN 0.506 nan 8.290 nan 0.000 0.526 470 R N 0.792 121.341 120.500 0.081 0.000 2.248 470 R HA 0.455 4.828 4.340 0.054 0.000 0.328 470 R C 1.265 177.315 176.300 -0.416 0.000 1.067 470 R CA -0.300 55.725 56.100 -0.125 0.000 0.924 470 R CB 0.456 30.823 30.300 0.111 0.000 1.013 470 R HN 0.541 nan 8.270 nan 0.000 0.454 471 E N 1.583 121.673 120.200 -0.184 0.000 3.715 471 E HA -0.335 4.047 4.350 0.054 0.000 0.433 471 E C 1.254 177.698 176.600 -0.261 0.000 1.656 471 E CA 2.659 58.939 56.400 -0.200 0.000 1.739 471 E CB -0.726 28.826 29.700 -0.248 0.000 1.507 471 E HN 0.859 nan 8.360 nan 0.000 0.385 472 G N -1.991 106.654 108.800 -0.258 0.000 2.234 472 G HA2 -0.417 3.575 3.960 0.054 0.000 0.260 472 G HA3 -0.417 3.575 3.960 0.054 0.000 0.260 472 G C 0.840 175.573 174.900 -0.280 0.000 0.987 472 G CA 1.190 46.157 45.100 -0.222 0.000 0.625 472 G HN 0.529 nan 8.290 nan 0.000 0.532 473 H N -1.295 117.705 119.070 -0.117 0.000 2.604 473 H HA 0.280 4.868 4.556 0.053 0.000 0.273 473 H C 2.132 177.683 175.328 0.372 0.000 0.971 473 H CA 0.661 56.753 56.048 0.073 0.000 1.249 473 H CB 0.221 30.020 29.762 0.063 0.000 1.449 473 H HN 0.644 nan 8.280 nan 0.000 0.512 474 H N -1.076 118.208 119.070 0.358 0.000 2.555 474 H HA -0.024 4.564 4.556 0.053 0.000 0.269 474 H C 0.562 176.170 175.328 0.465 0.000 0.988 474 H CA 0.290 56.556 56.048 0.362 0.000 1.178 474 H CB 0.476 30.344 29.762 0.177 0.000 1.373 474 H HN 0.387 nan 8.280 nan 0.000 0.588 475 H N -0.430 118.748 119.070 0.180 0.000 2.475 475 H HA 0.081 4.669 4.556 0.054 0.000 0.276 475 H C -0.030 175.255 175.328 -0.072 0.000 1.126 475 H CA -0.609 55.449 56.048 0.017 0.000 1.023 475 H CB -0.830 28.950 29.762 0.030 0.000 1.669 475 H HN 0.565 nan 8.280 nan 0.000 0.573 476 H N -1.251 117.892 119.070 0.122 0.000 2.771 476 H HA 0.125 4.713 4.556 0.054 0.000 0.364 476 H C 0.055 175.374 175.328 -0.014 0.000 1.133 476 H CA -0.339 55.709 56.048 0.001 0.000 1.423 476 H CB 0.527 30.372 29.762 0.140 0.000 1.425 476 H HN 0.135 nan 8.280 nan 0.000 0.606 477 H N 1.951 121.210 119.070 0.313 0.000 2.707 477 H HA 0.119 4.708 4.556 0.054 0.000 0.359 477 H C 0.249 175.933 175.328 0.594 0.000 1.113 477 H CA -0.121 56.157 56.048 0.383 0.000 1.422 477 H CB 0.441 30.354 29.762 0.250 0.000 1.443 477 H HN 0.763 nan 8.280 nan 0.000 0.591 478 H N 0.000 119.255 119.070 0.309 0.000 2.539 478 H HA 0.000 4.588 4.556 0.054 0.000 0.296 478 H CA 0.000 56.222 56.048 0.289 0.000 1.023 478 H CB 0.000 29.891 29.762 0.215 0.000 1.292 478 H HN 0.000 nan 8.280 nan 0.000 0.496