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 1wve_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVLPKGVTQG EFNKAVQKFR ALLGDDNVLV ESDQLVPYNK IMMPVENAAH DATA SEQUENCE APSAAVTATT VEQVQGVVKI CNEHKIPIWT ISTGRNFGYG SAAPVQRGQV DATA SEQUENCE ILDLKKMNKI IKIDPEMCYA LVEPGVTFGQ MYDYIQENNL PVMLSFSAPS DATA SEQUENCE AIAGPVGNTM DRGVGYTPYG EHFMMQCGME VVLANGDVYR TGMGGVPGSN DATA SEQUENCE TWQIFKWGYG PTLDGMFTQA NYGICTKMGF WLMPKPPVFK PFEVIFEDEA DATA SEQUENCE DIVEIVDALR PLRMSNTIPN SVVIASTLWE AGSAHLTRAQ YTTEPGHTPD DATA SEQUENCE SVIKQMQKDT GMGAWNLYAA LYGTQEQVDV NWKIVTDVFK KLGKGRIVTQ DATA SEQUENCE EEAGDTQPFK YRAQLMSGVP NLQEFGLYNW RGGGGSMWFA PVSEARGSEC DATA SEQUENCE KKQAAMAKRV LHKYGLDYVA EFIVAPRDMH HVIDVLYDRT NPEETKRADA DATA SEQUENCE CFNELLDEFE KEGYAVYRVN TRFQDRVAQS YGPVKRKLEH AIKRAVDPNN DATA SEQUENCE ILAPGRSGID LNNDF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.529 177.584 -0.092 0.000 1.274 7 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 7 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 8 V N 1.257 121.102 119.914 -0.116 0.000 2.407 8 V HA 0.626 4.838 4.120 0.153 0.000 0.278 8 V C 0.102 176.019 176.094 -0.295 0.000 1.037 8 V CA -0.202 62.005 62.300 -0.154 0.000 0.900 8 V CB 1.379 33.136 31.823 -0.110 0.000 0.983 8 V HN 0.498 nan 8.190 nan 0.000 0.459 9 L N 5.732 126.776 121.223 -0.298 0.000 2.333 9 L HA 0.597 5.029 4.340 0.153 0.000 0.263 9 L C -2.530 174.181 176.870 -0.265 0.000 1.014 9 L CA -2.049 52.525 54.840 -0.444 0.000 0.820 9 L CB 2.925 44.785 42.059 -0.333 0.000 1.352 9 L HN 0.413 nan 8.230 nan 0.000 0.421 10 P HA 0.039 nan 4.420 nan 0.000 0.272 10 P C -1.089 176.185 177.300 -0.042 0.000 1.223 10 P CA -0.472 62.593 63.100 -0.058 0.000 0.784 10 P CB 0.470 32.206 31.700 0.059 0.000 0.923 11 K N 1.914 122.300 120.400 -0.023 0.000 2.472 11 K HA 0.136 4.548 4.320 0.153 0.000 0.280 11 K C 1.083 177.686 176.600 0.005 0.000 1.028 11 K CA 0.968 57.245 56.287 -0.017 0.000 1.045 11 K CB -0.930 31.564 32.500 -0.012 0.000 0.902 11 K HN 0.761 nan 8.250 nan 0.000 0.478 12 G N 2.232 111.031 108.800 -0.000 0.000 2.168 12 G HA2 -0.246 3.806 3.960 0.153 0.000 0.263 12 G HA3 -0.246 3.806 3.960 0.153 0.000 0.263 12 G C -0.154 174.763 174.900 0.028 0.000 0.977 12 G CA 0.304 45.412 45.100 0.014 0.000 0.659 12 G HN 0.507 nan 8.290 nan 0.000 0.533 13 V N 2.108 122.039 119.914 0.028 0.000 2.398 13 V HA 0.625 4.837 4.120 0.153 0.000 0.286 13 V C 1.060 177.175 176.094 0.036 0.000 1.026 13 V CA -0.093 62.242 62.300 0.058 0.000 0.868 13 V CB 1.362 33.249 31.823 0.106 0.000 0.982 13 V HN 0.664 nan 8.190 nan 0.000 0.443 14 T N 1.618 116.202 114.554 0.050 0.000 2.813 14 T HA 0.147 4.588 4.350 0.153 0.000 0.297 14 T C 0.939 175.675 174.700 0.060 0.000 1.036 14 T CA -0.072 62.049 62.100 0.035 0.000 1.044 14 T CB 1.092 69.981 68.868 0.034 0.000 0.993 14 T HN 0.544 nan 8.240 nan 0.000 0.535 15 Q N 1.489 121.313 119.800 0.039 0.000 2.135 15 Q HA 0.018 4.450 4.340 0.153 0.000 0.204 15 Q C 2.289 178.350 176.000 0.101 0.000 0.981 15 Q CA 2.379 58.226 55.803 0.074 0.000 0.856 15 Q CB -1.150 27.610 28.738 0.038 0.000 0.902 15 Q HN 0.979 nan 8.270 nan 0.000 0.425 16 G N 0.017 108.848 108.800 0.052 0.000 2.421 16 G HA2 -0.229 3.823 3.960 0.153 0.000 0.216 16 G HA3 -0.229 3.823 3.960 0.153 0.000 0.216 16 G C 1.299 176.191 174.900 -0.012 0.000 1.171 16 G CA 0.734 45.846 45.100 0.020 0.000 0.775 16 G HN 0.305 nan 8.290 nan 0.000 0.543 17 E N -0.004 120.206 120.200 0.017 0.000 2.106 17 E HA -0.051 4.391 4.350 0.153 0.000 0.192 17 E C 2.048 178.598 176.600 -0.082 0.000 0.984 17 E CA 0.291 56.674 56.400 -0.029 0.000 0.806 17 E CB -0.354 29.400 29.700 0.090 0.000 0.750 17 E HN 0.450 nan 8.360 nan 0.000 0.458 18 F N 2.342 122.232 119.950 -0.101 0.000 2.134 18 F HA -0.140 4.478 4.527 0.152 0.000 0.299 18 F C 1.782 177.504 175.800 -0.131 0.000 1.097 18 F CA 1.472 59.421 58.000 -0.084 0.000 1.264 18 F CB -0.335 38.650 39.000 -0.024 0.000 1.001 18 F HN 0.005 nan 8.300 nan 0.000 0.479 19 N N -0.009 118.655 118.700 -0.059 0.000 2.120 19 N HA -0.199 4.633 4.740 0.153 0.000 0.188 19 N C 1.719 177.062 175.510 -0.278 0.000 1.024 19 N CA 1.305 54.264 53.050 -0.151 0.000 0.852 19 N CB -0.132 38.331 38.487 -0.041 0.000 1.003 19 N HN 0.317 nan 8.380 nan 0.000 0.424 20 K N 0.761 120.952 120.400 -0.349 0.000 2.057 20 K HA -0.053 4.358 4.320 0.153 0.000 0.207 20 K C 2.170 178.413 176.600 -0.596 0.000 1.049 20 K CA 1.099 57.108 56.287 -0.464 0.000 0.931 20 K CB -0.080 32.033 32.500 -0.645 0.000 0.714 20 K HN 0.154 nan 8.250 nan 0.000 0.440 21 A N 1.052 123.426 122.820 -0.744 0.000 1.898 21 A HA -0.106 4.306 4.320 0.153 0.000 0.216 21 A C 2.371 179.416 177.584 -0.900 0.000 1.181 21 A CA 1.255 52.815 52.037 -0.796 0.000 0.620 21 A CB -0.615 17.981 19.000 -0.673 0.000 0.819 21 A HN 0.061 nan 8.150 nan 0.000 0.442 22 V N 0.068 119.599 119.914 -0.639 0.000 2.343 22 V HA -0.276 3.936 4.120 0.153 0.000 0.247 22 V C 2.771 178.750 176.094 -0.192 0.000 1.051 22 V CA 2.368 64.467 62.300 -0.336 0.000 1.036 22 V CB -0.695 30.908 31.823 -0.366 0.000 0.654 22 V HN 0.715 nan 8.190 nan 0.000 0.451 23 Q N 0.707 120.373 119.800 -0.223 0.000 2.084 23 Q HA -0.199 4.233 4.340 0.153 0.000 0.202 23 Q C 2.121 178.056 176.000 -0.108 0.000 0.978 23 Q CA 1.847 57.573 55.803 -0.129 0.000 0.844 23 Q CB -0.336 28.328 28.738 -0.123 0.000 0.898 23 Q HN 0.580 nan 8.270 nan 0.000 0.426 24 K N -0.926 119.359 120.400 -0.192 0.000 2.097 24 K HA -0.085 4.327 4.320 0.153 0.000 0.205 24 K C 1.854 178.437 176.600 -0.029 0.000 1.050 24 K CA 1.100 57.306 56.287 -0.135 0.000 0.938 24 K CB -0.189 32.197 32.500 -0.190 0.000 0.718 24 K HN 0.174 nan 8.250 nan 0.000 0.442 25 F N 1.481 121.396 119.950 -0.058 0.000 2.171 25 F HA -0.103 4.516 4.527 0.153 0.000 0.300 25 F C 2.242 178.018 175.800 -0.039 0.000 1.090 25 F CA 1.098 59.069 58.000 -0.049 0.000 1.293 25 F CB -0.533 38.422 39.000 -0.076 0.000 1.013 25 F HN -0.054 nan 8.300 nan 0.000 0.486 26 R N -0.128 120.458 120.500 0.144 0.000 2.075 26 R HA -0.076 4.355 4.340 0.153 0.000 0.232 26 R C 2.439 178.770 176.300 0.051 0.000 1.126 26 R CA 1.226 57.369 56.100 0.072 0.000 0.963 26 R CB -0.761 29.559 30.300 0.034 0.000 0.858 26 R HN 0.242 nan 8.270 nan 0.000 0.435 27 A N 1.050 123.892 122.820 0.037 0.000 1.933 27 A HA -0.153 4.258 4.320 0.153 0.000 0.218 27 A C 2.058 179.665 177.584 0.039 0.000 1.175 27 A CA 1.122 53.175 52.037 0.026 0.000 0.628 27 A CB -0.363 18.643 19.000 0.011 0.000 0.814 27 A HN 0.258 nan 8.150 nan 0.000 0.444 28 L N -0.908 120.352 121.223 0.063 0.000 2.068 28 L HA 0.086 4.518 4.340 0.153 0.000 0.204 28 L C 1.938 178.842 176.870 0.056 0.000 1.076 28 L CA 1.745 56.625 54.840 0.067 0.000 0.753 28 L CB -0.205 41.918 42.059 0.108 0.000 0.910 28 L HN 0.339 nan 8.230 nan 0.000 0.439 29 L N -0.705 120.556 121.223 0.063 0.000 2.556 29 L HA 0.491 4.923 4.340 0.153 0.000 0.226 29 L C 0.744 177.630 176.870 0.028 0.000 1.089 29 L CA 0.136 54.998 54.840 0.036 0.000 0.864 29 L CB -0.373 41.698 42.059 0.019 0.000 1.067 29 L HN 0.363 nan 8.230 nan 0.000 0.477 30 G N 0.392 109.212 108.800 0.034 0.000 2.788 30 G HA2 -0.184 3.868 3.960 0.153 0.000 0.686 30 G HA3 -0.184 3.868 3.960 0.153 0.000 0.686 30 G C -0.357 174.559 174.900 0.027 0.000 1.147 30 G CA -0.401 44.715 45.100 0.026 0.000 0.755 30 G HN 0.019 nan 8.290 nan 0.000 0.634 31 D N 0.525 120.940 120.400 0.025 0.000 2.158 31 D HA -0.081 4.651 4.640 0.153 0.000 0.197 31 D C 1.911 178.227 176.300 0.026 0.000 0.995 31 D CA 1.610 55.625 54.000 0.026 0.000 0.846 31 D CB 0.023 40.836 40.800 0.022 0.000 0.941 31 D HN 0.519 nan 8.370 nan 0.000 0.456 32 D N 0.023 120.437 120.400 0.023 0.000 2.310 32 D HA -0.057 4.674 4.640 0.153 0.000 0.212 32 D C 0.993 177.308 176.300 0.025 0.000 0.965 32 D CA 0.486 54.501 54.000 0.024 0.000 0.879 32 D CB -0.152 40.661 40.800 0.021 0.000 0.921 32 D HN 0.224 nan 8.370 nan 0.000 0.510 33 N N -0.010 118.700 118.700 0.018 0.000 2.235 33 N HA 0.046 4.878 4.740 0.153 0.000 0.209 33 N C -0.616 174.886 175.510 -0.012 0.000 1.122 33 N CA 0.088 53.142 53.050 0.006 0.000 0.845 33 N CB 2.032 40.519 38.487 -0.001 0.000 1.004 33 N HN -0.044 nan 8.380 nan 0.000 0.499 34 V N 2.342 122.259 119.914 0.006 0.000 2.409 34 V HA 0.399 4.611 4.120 0.153 0.000 0.290 34 V C -0.292 175.817 176.094 0.024 0.000 1.017 34 V CA -0.620 61.679 62.300 -0.001 0.000 0.841 34 V CB 2.055 33.899 31.823 0.036 0.000 1.003 34 V HN -0.006 nan 8.190 nan 0.000 0.426 35 L N 5.873 127.110 121.223 0.022 0.000 2.280 35 L HA 0.535 4.967 4.340 0.153 0.000 0.287 35 L C 0.697 177.611 176.870 0.074 0.000 1.023 35 L CA -0.494 54.381 54.840 0.058 0.000 0.819 35 L CB 1.554 43.667 42.059 0.091 0.000 1.212 35 L HN 0.620 nan 8.230 nan 0.000 0.420 36 V N -1.188 118.780 119.914 0.090 0.000 3.502 36 V HA 0.267 4.479 4.120 0.153 0.000 0.288 36 V C 0.615 176.773 176.094 0.107 0.000 1.461 36 V CA -0.229 62.146 62.300 0.126 0.000 1.029 36 V CB 0.057 31.969 31.823 0.147 0.000 0.843 36 V HN 0.690 nan 8.190 nan 0.000 0.438 37 E N 1.333 121.584 120.200 0.086 0.000 2.313 37 E HA 0.365 4.807 4.350 0.153 0.000 0.276 37 E C 0.813 177.456 176.600 0.072 0.000 1.031 37 E CA 0.280 56.722 56.400 0.071 0.000 0.857 37 E CB 1.647 31.383 29.700 0.059 0.000 1.040 37 E HN 0.247 nan 8.360 nan 0.000 0.408 38 S N 2.376 118.111 115.700 0.058 0.000 2.372 38 S HA -0.212 4.350 4.470 0.153 0.000 0.227 38 S C 1.129 175.765 174.600 0.060 0.000 1.044 38 S CA 1.484 59.717 58.200 0.054 0.000 1.050 38 S CB -0.145 63.077 63.200 0.037 0.000 0.901 38 S HN 0.527 nan 8.310 nan 0.000 0.447 39 D N 0.958 121.388 120.400 0.051 0.000 2.219 39 D HA -0.053 4.678 4.640 0.153 0.000 0.205 39 D C 2.080 178.416 176.300 0.061 0.000 0.970 39 D CA 0.788 54.816 54.000 0.046 0.000 0.851 39 D CB -0.239 40.581 40.800 0.033 0.000 0.943 39 D HN 0.537 nan 8.370 nan 0.000 0.488 40 Q N -0.457 119.393 119.800 0.083 0.000 2.245 40 Q HA 0.088 4.520 4.340 0.153 0.000 0.201 40 Q C 2.092 178.212 176.000 0.201 0.000 0.955 40 Q CA 0.451 56.323 55.803 0.116 0.000 0.870 40 Q CB 0.310 29.119 28.738 0.118 0.000 0.945 40 Q HN 0.310 nan 8.270 nan 0.000 0.461 41 L N -0.432 120.906 121.223 0.191 0.000 2.375 41 L HA -0.029 4.403 4.340 0.153 0.000 0.215 41 L C 2.128 179.143 176.870 0.242 0.000 1.108 41 L CA 0.058 55.065 54.840 0.278 0.000 0.830 41 L CB -0.110 42.044 42.059 0.158 0.000 0.959 41 L HN 0.025 nan 8.230 nan 0.000 0.457 42 V N 1.162 121.153 119.914 0.128 0.000 2.324 42 V HA -0.202 4.010 4.120 0.153 0.000 0.250 42 V C -0.007 176.125 176.094 0.062 0.000 1.060 42 V CA 2.166 64.515 62.300 0.081 0.000 1.042 42 V CB -1.765 30.084 31.823 0.044 0.000 0.650 42 V HN 0.406 nan 8.190 nan 0.000 0.450 43 P HA -0.162 nan 4.420 nan 0.000 0.220 43 P C 1.238 178.496 177.300 -0.070 0.000 1.148 43 P CA 1.596 64.649 63.100 -0.079 0.000 0.803 43 P CB -0.137 31.447 31.700 -0.194 0.000 0.782 44 Y N -0.067 120.266 120.300 0.054 0.000 2.516 44 Y HA 0.018 4.659 4.550 0.152 0.000 0.291 44 Y C 2.333 178.266 175.900 0.054 0.000 1.131 44 Y CA 0.942 59.080 58.100 0.064 0.000 1.281 44 Y CB -1.198 37.301 38.460 0.066 0.000 1.013 44 Y HN 0.015 nan 8.280 nan 0.000 0.554 45 N N 0.260 119.072 118.700 0.186 0.000 2.463 45 N HA -0.067 4.765 4.740 0.153 0.000 0.181 45 N C 0.345 175.899 175.510 0.074 0.000 1.078 45 N CA -0.107 53.012 53.050 0.114 0.000 0.902 45 N CB 0.139 38.680 38.487 0.090 0.000 0.970 45 N HN -0.119 nan 8.380 nan 0.000 0.451 46 K N 2.035 122.478 120.400 0.071 0.000 2.419 46 K HA 0.069 4.481 4.320 0.153 0.000 0.282 46 K C -0.569 176.062 176.600 0.051 0.000 1.056 46 K CA 0.243 56.560 56.287 0.049 0.000 1.035 46 K CB -0.218 32.314 32.500 0.053 0.000 0.921 46 K HN 0.232 nan 8.250 nan 0.000 0.472 47 I N 0.687 121.261 120.570 0.008 0.000 2.934 47 I HA 0.386 4.648 4.170 0.153 0.000 0.306 47 I C 0.068 176.145 176.117 -0.067 0.000 1.110 47 I CA -1.008 60.278 61.300 -0.022 0.000 1.019 47 I CB 2.363 40.323 38.000 -0.067 0.000 1.227 47 I HN 0.454 nan 8.210 nan 0.000 0.434 48 M N 2.929 122.469 119.600 -0.100 0.000 2.346 48 M HA 0.383 4.955 4.480 0.153 0.000 0.280 48 M C -0.197 176.046 176.300 -0.096 0.000 1.075 48 M CA 0.050 55.241 55.300 -0.182 0.000 0.989 48 M CB 0.354 32.766 32.600 -0.314 0.000 1.447 48 M HN 0.563 nan 8.290 nan 0.000 0.511 49 M N 2.727 122.291 119.600 -0.061 0.000 2.250 49 M HA 0.221 4.793 4.480 0.153 0.000 0.344 49 M C -1.811 174.538 176.300 0.082 0.000 1.150 49 M CA -1.469 53.818 55.300 -0.021 0.000 1.147 49 M CB 0.248 32.782 32.600 -0.110 0.000 1.498 49 M HN -0.223 nan 8.290 nan 0.000 0.461 50 P HA 0.158 nan 4.420 nan 0.000 0.226 50 P C -0.948 176.357 177.300 0.009 0.000 1.783 50 P CA 0.259 63.374 63.100 0.026 0.000 0.980 50 P CB -0.072 31.482 31.700 -0.244 0.000 1.967 51 V N 1.297 121.233 119.914 0.036 0.000 3.147 51 V HA 0.257 4.469 4.120 0.153 0.000 0.299 51 V C -0.831 175.287 176.094 0.040 0.000 1.302 51 V CA -0.954 61.362 62.300 0.028 0.000 1.015 51 V CB 2.758 34.607 31.823 0.044 0.000 1.086 51 V HN 0.243 nan 8.190 nan 0.000 0.437 52 E N 3.721 123.935 120.200 0.023 0.000 2.404 52 E HA 0.074 4.516 4.350 0.153 0.000 0.261 52 E C 0.257 176.877 176.600 0.033 0.000 1.074 52 E CA -0.123 56.288 56.400 0.018 0.000 0.917 52 E CB 0.376 30.076 29.700 0.000 0.000 0.965 52 E HN 0.650 nan 8.360 nan 0.000 0.433 53 N N 1.734 120.450 118.700 0.027 0.000 2.137 53 N HA -0.198 4.634 4.740 0.153 0.000 0.190 53 N C 1.621 177.147 175.510 0.027 0.000 1.017 53 N CA 2.324 55.396 53.050 0.037 0.000 0.859 53 N CB -0.689 37.812 38.487 0.023 0.000 1.002 53 N HN 0.711 nan 8.380 nan 0.000 0.428 54 A N 0.662 123.480 122.820 -0.003 0.000 1.986 54 A HA -0.090 4.322 4.320 0.153 0.000 0.220 54 A C 2.259 179.796 177.584 -0.079 0.000 1.171 54 A CA 1.978 53.995 52.037 -0.034 0.000 0.640 54 A CB -0.917 18.060 19.000 -0.038 0.000 0.811 54 A HN 0.340 nan 8.150 nan 0.000 0.451 55 A N -2.090 120.673 122.820 -0.095 0.000 2.125 55 A HA -0.117 4.295 4.320 0.153 0.000 0.219 55 A C 1.504 178.763 177.584 -0.541 0.000 1.156 55 A CA 1.378 53.261 52.037 -0.256 0.000 0.671 55 A CB -0.485 18.390 19.000 -0.208 0.000 0.794 55 A HN 0.684 nan 8.150 nan 0.000 0.459 56 H N -1.646 117.368 119.070 -0.094 0.000 2.665 56 H HA 0.408 5.056 4.556 0.153 0.000 0.248 56 H C 0.240 175.508 175.328 -0.101 0.000 1.175 56 H CA 0.082 56.054 56.048 -0.126 0.000 0.952 56 H CB -0.081 29.598 29.762 -0.138 0.000 1.883 56 H HN 0.442 nan 8.280 nan 0.000 0.623 57 A N 3.493 126.295 122.820 -0.030 0.000 2.450 57 A HA 0.297 4.709 4.320 0.153 0.000 0.255 57 A C -2.109 175.454 177.584 -0.034 0.000 1.096 57 A CA -0.976 51.053 52.037 -0.014 0.000 0.778 57 A CB 0.273 19.259 19.000 -0.023 0.000 1.031 57 A HN 0.067 nan 8.150 nan 0.000 0.494 58 P HA 0.169 nan 4.420 nan 0.000 0.279 58 P C 0.538 177.830 177.300 -0.013 0.000 1.252 58 P CA -0.232 62.856 63.100 -0.020 0.000 0.811 58 P CB 1.557 33.239 31.700 -0.029 0.000 1.035 59 S N 0.868 116.567 115.700 -0.003 0.000 2.478 59 S HA 0.404 4.966 4.470 0.153 0.000 0.222 59 S C 0.790 175.486 174.600 0.160 0.000 1.008 59 S CA 0.448 58.633 58.200 -0.024 0.000 0.928 59 S CB -0.277 62.812 63.200 -0.185 0.000 0.781 59 S HN 0.824 nan 8.310 nan 0.000 0.518 60 A N -0.059 122.855 122.820 0.156 0.000 2.483 60 A HA 0.825 5.237 4.320 0.153 0.000 0.294 60 A C -1.605 175.955 177.584 -0.039 0.000 1.077 60 A CA -0.465 51.651 52.037 0.132 0.000 0.633 60 A CB 0.390 19.552 19.000 0.270 0.000 1.318 60 A HN 1.272 nan 8.150 nan 0.000 0.455 61 A N -0.467 122.286 122.820 -0.113 0.000 2.486 61 A HA 0.815 5.226 4.320 0.153 0.000 0.300 61 A C -0.725 176.743 177.584 -0.193 0.000 1.048 61 A CA 0.035 51.915 52.037 -0.262 0.000 0.696 61 A CB 1.326 19.981 19.000 -0.575 0.000 1.278 61 A HN 2.317 nan 8.150 nan 0.000 0.405 62 V N -0.344 119.428 119.914 -0.237 0.000 2.656 62 V HA 0.921 5.133 4.120 0.153 0.000 0.307 62 V C -0.221 175.786 176.094 -0.145 0.000 1.051 62 V CA -0.210 61.952 62.300 -0.231 0.000 0.893 62 V CB 1.370 32.916 31.823 -0.460 0.000 0.999 62 V HN 1.245 nan 8.190 nan 0.000 0.426 63 T N 1.550 116.057 114.554 -0.078 0.000 2.770 63 T HA 0.879 5.321 4.350 0.153 0.000 0.283 63 T C -0.081 174.595 174.700 -0.040 0.000 0.988 63 T CA 0.029 62.109 62.100 -0.033 0.000 0.957 63 T CB 1.234 70.111 68.868 0.016 0.000 0.930 63 T HN 1.684 nan 8.240 nan 0.000 0.443 64 A N 2.533 125.329 122.820 -0.041 0.000 2.337 64 A HA 0.791 5.203 4.320 0.153 0.000 0.331 64 A C 1.029 178.602 177.584 -0.018 0.000 1.137 64 A CA -0.620 51.398 52.037 -0.031 0.000 0.807 64 A CB 1.306 20.282 19.000 -0.040 0.000 1.250 64 A HN 1.064 nan 8.150 nan 0.000 0.468 65 T N -2.593 111.955 114.554 -0.011 0.000 3.004 65 T HA 0.328 4.770 4.350 0.153 0.000 0.266 65 T C 0.499 175.196 174.700 -0.005 0.000 0.986 65 T CA 0.760 62.856 62.100 -0.007 0.000 0.902 65 T CB -0.484 68.383 68.868 -0.002 0.000 1.118 65 T HN 1.245 nan 8.240 nan 0.000 0.522 66 T N -1.517 113.035 114.554 -0.004 0.000 2.901 66 T HA 0.622 5.064 4.350 0.153 0.000 0.293 66 T C 1.035 175.735 174.700 -0.000 0.000 1.084 66 T CA -0.497 61.603 62.100 -0.000 0.000 1.008 66 T CB 1.765 70.636 68.868 0.004 0.000 1.170 66 T HN -0.204 nan 8.240 nan 0.000 0.509 67 V N 1.171 121.087 119.914 0.003 0.000 2.343 67 V HA -0.096 4.115 4.120 0.153 0.000 0.247 67 V C 2.622 178.720 176.094 0.007 0.000 1.051 67 V CA 2.047 64.349 62.300 0.004 0.000 1.036 67 V CB -1.014 30.813 31.823 0.007 0.000 0.654 67 V HN 0.926 nan 8.190 nan 0.000 0.451 68 E N 0.022 120.227 120.200 0.008 0.000 2.118 68 E HA -0.237 4.205 4.350 0.153 0.000 0.195 68 E C 2.283 178.893 176.600 0.017 0.000 0.992 68 E CA 1.272 57.679 56.400 0.012 0.000 0.804 68 E CB -0.278 29.429 29.700 0.012 0.000 0.741 68 E HN 0.663 nan 8.360 nan 0.000 0.458 69 Q N -0.222 119.587 119.800 0.013 0.000 2.123 69 Q HA -0.072 4.360 4.340 0.153 0.000 0.199 69 Q C 2.208 178.217 176.000 0.016 0.000 0.966 69 Q CA 1.145 56.958 55.803 0.017 0.000 0.845 69 Q CB 0.056 28.798 28.738 0.007 0.000 0.907 69 Q HN 0.174 nan 8.270 nan 0.000 0.439 70 V N 1.173 121.090 119.914 0.005 0.000 2.427 70 V HA -0.274 3.938 4.120 0.153 0.000 0.248 70 V C 2.085 178.192 176.094 0.021 0.000 1.051 70 V CA 1.769 64.070 62.300 0.001 0.000 1.048 70 V CB -0.467 31.349 31.823 -0.011 0.000 0.666 70 V HN 0.373 nan 8.190 nan 0.000 0.456 71 Q N -0.059 119.755 119.800 0.023 0.000 2.124 71 Q HA -0.122 4.310 4.340 0.153 0.000 0.202 71 Q C 2.384 178.411 176.000 0.046 0.000 0.977 71 Q CA 1.609 57.430 55.803 0.031 0.000 0.850 71 Q CB -0.491 28.261 28.738 0.024 0.000 0.901 71 Q HN 0.719 nan 8.270 nan 0.000 0.429 72 G N 0.045 108.876 108.800 0.051 0.000 2.408 72 G HA2 -0.193 3.859 3.960 0.153 0.000 0.217 72 G HA3 -0.193 3.859 3.960 0.153 0.000 0.217 72 G C 1.491 176.465 174.900 0.122 0.000 1.150 72 G CA 0.636 45.779 45.100 0.073 0.000 0.776 72 G HN 0.190 nan 8.290 nan 0.000 0.542 73 V N 1.261 121.253 119.914 0.129 0.000 2.295 73 V HA -0.206 4.006 4.120 0.153 0.000 0.246 73 V C 3.217 179.436 176.094 0.208 0.000 1.049 73 V CA 1.914 64.340 62.300 0.210 0.000 1.024 73 V CB -0.374 31.478 31.823 0.048 0.000 0.648 73 V HN 0.409 nan 8.190 nan 0.000 0.447 74 V N -1.019 118.964 119.914 0.115 0.000 2.515 74 V HA -0.228 3.984 4.120 0.153 0.000 0.250 74 V C 2.310 178.455 176.094 0.086 0.000 1.058 74 V CA 2.305 64.665 62.300 0.098 0.000 1.064 74 V CB -0.886 30.975 31.823 0.064 0.000 0.675 74 V HN 0.560 nan 8.190 nan 0.000 0.461 75 K N 0.615 121.059 120.400 0.073 0.000 2.026 75 K HA -0.114 4.298 4.320 0.153 0.000 0.208 75 K C 2.118 178.734 176.600 0.027 0.000 1.048 75 K CA 2.364 58.675 56.287 0.040 0.000 0.929 75 K CB -0.374 32.145 32.500 0.032 0.000 0.713 75 K HN 0.555 nan 8.250 nan 0.000 0.439 76 I N 0.859 121.465 120.570 0.060 0.000 2.226 76 I HA -0.358 3.904 4.170 0.153 0.000 0.245 76 I C 2.499 178.637 176.117 0.036 0.000 1.100 76 I CA 0.948 62.255 61.300 0.013 0.000 1.374 76 I CB -0.304 37.662 38.000 -0.056 0.000 1.057 76 I HN 0.354 nan 8.210 nan 0.000 0.413 77 C N 0.613 119.995 119.300 0.136 0.000 2.413 77 C HA -0.145 4.407 4.460 0.153 0.000 0.276 77 C C 2.653 177.689 174.990 0.077 0.000 1.248 77 C CA 0.854 59.965 59.018 0.155 0.000 1.742 77 C CB -1.406 26.450 27.740 0.193 0.000 2.017 77 C HN 0.542 nan 8.230 nan 0.000 0.481 78 N N 0.593 119.316 118.700 0.039 0.000 2.188 78 N HA -0.105 4.727 4.740 0.153 0.000 0.184 78 N C 1.676 177.147 175.510 -0.065 0.000 1.018 78 N CA 1.134 54.186 53.050 0.004 0.000 0.858 78 N CB -0.383 38.106 38.487 0.003 0.000 0.989 78 N HN 0.646 nan 8.380 nan 0.000 0.426 79 E N -0.247 119.866 120.200 -0.145 0.000 2.110 79 E HA -0.117 4.325 4.350 0.153 0.000 0.193 79 E C 0.587 176.859 176.600 -0.547 0.000 0.988 79 E CA 0.911 57.093 56.400 -0.363 0.000 0.804 79 E CB 0.042 29.457 29.700 -0.475 0.000 0.745 79 E HN 0.492 nan 8.360 nan 0.000 0.458 80 H N -0.408 118.648 119.070 -0.024 0.000 2.581 80 H HA 0.179 4.826 4.556 0.153 0.000 0.275 80 H C -0.245 175.099 175.328 0.027 0.000 1.126 80 H CA -0.004 56.036 56.048 -0.012 0.000 1.097 80 H CB 0.723 30.452 29.762 -0.054 0.000 1.626 80 H HN -0.057 nan 8.280 nan 0.000 0.565 81 K N 0.871 121.320 120.400 0.082 0.000 3.148 81 K HA -0.140 4.271 4.320 0.153 0.000 0.267 81 K C -0.226 176.452 176.600 0.130 0.000 0.996 81 K CA 0.300 56.641 56.287 0.090 0.000 0.737 81 K CB -1.948 30.597 32.500 0.074 0.000 1.308 81 K HN 0.342 nan 8.250 nan 0.000 0.470 82 I N 2.286 122.952 120.570 0.159 0.000 2.312 82 I HA 0.173 4.435 4.170 0.153 0.000 0.291 82 I C -1.551 174.677 176.117 0.186 0.000 1.031 82 I CA -2.459 58.965 61.300 0.206 0.000 1.293 82 I CB 0.725 38.888 38.000 0.272 0.000 1.403 82 I HN -0.066 nan 8.210 nan 0.000 0.484 83 P HA 0.381 nan 4.420 nan 0.000 0.286 83 P C -0.766 176.635 177.300 0.168 0.000 1.269 83 P CA -0.272 62.917 63.100 0.149 0.000 0.787 83 P CB 1.214 32.989 31.700 0.126 0.000 0.920 84 I N 0.032 120.695 120.570 0.155 0.000 2.509 84 I HA 0.544 4.805 4.170 0.153 0.000 0.293 84 I C -0.678 175.549 176.117 0.184 0.000 1.020 84 I CA -1.084 60.303 61.300 0.146 0.000 1.088 84 I CB 2.650 40.697 38.000 0.078 0.000 1.267 84 I HN 0.386 nan 8.210 nan 0.000 0.430 85 W N 6.434 127.728 121.300 -0.010 0.000 2.294 85 W HA 0.457 5.205 4.660 0.147 0.000 0.314 85 W C -1.223 175.278 176.519 -0.030 0.000 1.044 85 W CA -0.412 56.925 57.345 -0.014 0.000 1.284 85 W CB 1.932 31.388 29.460 -0.006 0.000 1.231 85 W HN 0.567 nan 8.180 nan 0.000 0.419 86 T N 7.455 121.707 114.554 -0.502 0.000 2.806 86 T HA 0.433 4.875 4.350 0.153 0.000 0.290 86 T C 0.149 174.548 174.700 -0.501 0.000 0.966 86 T CA -0.196 61.669 62.100 -0.391 0.000 1.060 86 T CB 1.016 69.710 68.868 -0.291 0.000 0.927 86 T HN 0.422 nan 8.240 nan 0.000 0.485 87 I N -0.876 119.553 120.570 -0.234 0.000 2.828 87 I HA 0.691 4.953 4.170 0.153 0.000 0.302 87 I C 0.194 176.262 176.117 -0.081 0.000 1.101 87 I CA -0.889 60.330 61.300 -0.135 0.000 1.031 87 I CB 2.328 40.353 38.000 0.042 0.000 1.231 87 I HN 0.413 nan 8.210 nan 0.000 0.427 88 S N 1.564 117.220 115.700 -0.073 0.000 2.826 88 S HA 0.045 4.607 4.470 0.153 0.000 0.193 88 S C 1.447 176.026 174.600 -0.036 0.000 0.838 88 S CA 0.987 59.148 58.200 -0.064 0.000 0.844 88 S CB -0.057 63.089 63.200 -0.090 0.000 0.816 88 S HN 0.893 nan 8.310 nan 0.000 0.626 89 T N -0.901 113.627 114.554 -0.043 0.000 3.044 89 T HA 0.387 4.829 4.350 0.153 0.000 0.250 89 T C 1.457 176.148 174.700 -0.015 0.000 1.081 89 T CA 0.678 62.761 62.100 -0.029 0.000 1.040 89 T CB 0.075 68.916 68.868 -0.045 0.000 0.962 89 T HN 0.690 nan 8.240 nan 0.000 0.506 90 G N 2.765 111.558 108.800 -0.012 0.000 2.233 90 G HA2 -0.290 3.761 3.960 0.153 0.000 0.270 90 G HA3 -0.290 3.761 3.960 0.153 0.000 0.270 90 G C 0.626 175.455 174.900 -0.118 0.000 1.011 90 G CA 0.034 45.136 45.100 0.005 0.000 0.762 90 G HN 0.484 nan 8.290 nan 0.000 0.511 91 R N 0.114 120.473 120.500 -0.235 0.000 2.978 91 R HA 0.165 4.597 4.340 0.153 0.000 0.298 91 R C 0.591 176.405 176.300 -0.809 0.000 1.296 91 R CA -0.633 55.044 56.100 -0.706 0.000 1.181 91 R CB -0.448 29.636 30.300 -0.361 0.000 1.348 91 R HN 0.251 nan 8.270 nan 0.000 0.585 92 N N 1.449 119.934 118.700 -0.359 0.000 3.115 92 N HA 0.003 4.835 4.740 0.153 0.000 0.305 92 N C -0.837 174.749 175.510 0.127 0.000 1.305 92 N CA -0.136 52.902 53.050 -0.020 0.000 1.154 92 N CB -0.363 38.199 38.487 0.126 0.000 1.454 92 N HN -0.020 nan 8.380 nan 0.000 0.551 93 F N -0.005 120.142 119.950 0.328 0.000 2.602 93 F HA 0.211 4.830 4.527 0.153 0.000 0.385 93 F C 1.963 177.911 175.800 0.247 0.000 1.063 93 F CA 0.290 58.435 58.000 0.243 0.000 1.233 93 F CB -0.103 39.078 39.000 0.302 0.000 1.067 93 F HN 0.294 nan 8.300 nan 0.000 0.564 94 G N 2.184 111.057 108.800 0.122 0.000 2.195 94 G HA2 -0.348 3.704 3.960 0.153 0.000 0.246 94 G HA3 -0.348 3.704 3.960 0.153 0.000 0.246 94 G C 0.270 175.045 174.900 -0.207 0.000 0.984 94 G CA 0.078 45.004 45.100 -0.289 0.000 0.633 94 G HN 0.624 nan 8.290 nan 0.000 0.525 95 Y N -0.065 120.379 120.300 0.240 0.000 2.675 95 Y HA 0.472 5.119 4.550 0.162 0.000 0.248 95 Y C 1.840 177.788 175.900 0.081 0.000 1.161 95 Y CA 0.052 58.258 58.100 0.176 0.000 1.203 95 Y CB 1.117 39.700 38.460 0.205 0.000 1.262 95 Y HN 1.006 nan 8.280 nan 0.000 0.544 96 G N -1.266 107.614 108.800 0.135 0.000 2.192 96 G HA2 -0.261 3.791 3.960 0.153 0.000 0.193 96 G HA3 -0.261 3.791 3.960 0.153 0.000 0.193 96 G C 0.674 175.607 174.900 0.055 0.000 0.999 96 G CA 0.069 45.174 45.100 0.009 0.000 0.659 96 G HN 0.233 nan 8.290 nan 0.000 0.503 97 S N -0.916 114.861 115.700 0.128 0.000 4.054 97 S HA -0.262 4.300 4.470 0.153 0.000 0.618 97 S C 1.968 176.647 174.600 0.132 0.000 2.026 97 S CA 2.454 60.713 58.200 0.098 0.000 4.205 97 S CB -1.412 61.892 63.200 0.172 0.000 0.233 97 S HN 2.203 nan 8.310 nan 0.000 0.612 98 A N 0.919 123.835 122.820 0.160 0.000 2.348 98 A HA 0.680 5.092 4.320 0.153 0.000 0.224 98 A C 0.664 178.421 177.584 0.287 0.000 1.227 98 A CA 0.957 53.152 52.037 0.264 0.000 0.885 98 A CB -0.306 18.862 19.000 0.279 0.000 0.933 98 A HN 1.393 nan 8.150 nan 0.000 0.506 99 A N 1.689 124.585 122.820 0.126 0.000 2.371 99 A HA 0.590 5.001 4.320 0.153 0.000 0.257 99 A C -2.344 175.003 177.584 -0.393 0.000 1.089 99 A CA -1.499 50.526 52.037 -0.020 0.000 0.794 99 A CB -0.022 18.968 19.000 -0.017 0.000 1.029 99 A HN 0.258 nan 8.150 nan 0.000 0.488 100 P HA 0.010 nan 4.420 nan 0.000 0.272 100 P C 0.960 177.712 177.300 -0.913 0.000 1.223 100 P CA -0.140 62.241 63.100 -1.199 0.000 0.784 100 P CB 1.075 32.515 31.700 -0.433 0.000 0.923 101 V N 1.584 120.726 119.914 -1.286 0.000 2.515 101 V HA -0.152 4.059 4.120 0.153 0.000 0.250 101 V C 0.959 176.924 176.094 -0.215 0.000 1.058 101 V CA 1.916 63.884 62.300 -0.554 0.000 1.064 101 V CB -0.506 31.079 31.823 -0.396 0.000 0.675 101 V HN 0.545 nan 8.190 nan 0.000 0.461 102 Q N 0.315 119.977 119.800 -0.230 0.000 2.365 102 Q HA 0.398 4.830 4.340 0.153 0.000 0.269 102 Q C -0.405 175.480 176.000 -0.191 0.000 1.061 102 Q CA -0.738 54.953 55.803 -0.187 0.000 0.816 102 Q CB 2.126 30.808 28.738 -0.094 0.000 1.325 102 Q HN 0.387 nan 8.270 nan 0.000 0.446 103 R N 0.403 120.766 120.500 -0.229 0.000 2.583 103 R HA 0.093 4.525 4.340 0.153 0.000 0.274 103 R C 0.668 176.899 176.300 -0.115 0.000 0.998 103 R CA 1.802 57.795 56.100 -0.179 0.000 1.081 103 R CB -0.135 30.054 30.300 -0.184 0.000 0.940 103 R HN 0.961 nan 8.270 nan 0.000 0.413 104 G N 2.156 110.899 108.800 -0.095 0.000 2.195 104 G HA2 -0.289 3.763 3.960 0.153 0.000 0.246 104 G HA3 -0.289 3.763 3.960 0.153 0.000 0.246 104 G C -0.071 174.812 174.900 -0.029 0.000 0.984 104 G CA 0.249 45.299 45.100 -0.083 0.000 0.633 104 G HN 0.647 nan 8.290 nan 0.000 0.525 105 Q N -0.054 119.743 119.800 -0.004 0.000 2.417 105 Q HA 0.509 4.941 4.340 0.153 0.000 0.241 105 Q C 0.298 176.354 176.000 0.094 0.000 1.008 105 Q CA -0.238 55.606 55.803 0.069 0.000 0.901 105 Q CB 1.761 30.556 28.738 0.095 0.000 1.259 105 Q HN 0.180 nan 8.270 nan 0.000 0.489 106 V N 2.858 122.859 119.914 0.146 0.000 2.498 106 V HA 0.204 4.416 4.120 0.153 0.000 0.279 106 V C 0.146 176.278 176.094 0.063 0.000 1.048 106 V CA -0.253 62.116 62.300 0.116 0.000 0.967 106 V CB 0.848 32.767 31.823 0.159 0.000 0.988 106 V HN 0.566 nan 8.190 nan 0.000 0.473 107 I N 5.508 126.060 120.570 -0.030 0.000 2.371 107 I HA 0.208 4.470 4.170 0.153 0.000 0.290 107 I C -0.244 175.804 176.117 -0.115 0.000 1.028 107 I CA -0.367 60.913 61.300 -0.034 0.000 1.345 107 I CB 1.272 39.154 38.000 -0.197 0.000 1.407 107 I HN 0.417 nan 8.210 nan 0.000 0.501 108 L N 7.463 128.642 121.223 -0.074 0.000 2.270 108 L HA 0.343 4.774 4.340 0.153 0.000 0.286 108 L C -0.436 176.385 176.870 -0.082 0.000 1.059 108 L CA -0.010 54.762 54.840 -0.114 0.000 0.839 108 L CB 0.464 42.461 42.059 -0.103 0.000 1.221 108 L HN 0.423 nan 8.230 nan 0.000 0.431 109 D N 4.632 124.993 120.400 -0.065 0.000 2.396 109 D HA 0.179 4.911 4.640 0.153 0.000 0.225 109 D C 0.441 176.743 176.300 0.004 0.000 1.121 109 D CA -0.063 53.947 54.000 0.016 0.000 0.853 109 D CB 0.749 41.619 40.800 0.115 0.000 1.043 109 D HN 0.646 nan 8.370 nan 0.000 0.500 110 L N 3.565 124.781 121.223 -0.012 0.000 2.653 110 L HA 0.132 4.564 4.340 0.153 0.000 0.232 110 L C 1.956 178.819 176.870 -0.012 0.000 1.169 110 L CA -0.214 54.612 54.840 -0.023 0.000 0.951 110 L CB -0.071 41.960 42.059 -0.047 0.000 1.181 110 L HN 0.243 nan 8.230 nan 0.000 0.460 111 K N 1.468 121.875 120.400 0.011 0.000 2.152 111 K HA -0.170 4.242 4.320 0.153 0.000 0.206 111 K C 1.777 178.377 176.600 0.000 0.000 1.048 111 K CA 1.592 57.883 56.287 0.007 0.000 0.933 111 K CB 0.064 32.581 32.500 0.027 0.000 0.721 111 K HN 0.189 nan 8.250 nan 0.000 0.447 112 K N -0.534 119.870 120.400 0.006 0.000 2.418 112 K HA 0.028 4.440 4.320 0.153 0.000 0.195 112 K C 0.510 177.107 176.600 -0.006 0.000 1.035 112 K CA 0.262 56.550 56.287 0.002 0.000 1.003 112 K CB 0.051 32.556 32.500 0.009 0.000 0.793 112 K HN 0.188 nan 8.250 nan 0.000 0.494 113 M N 2.952 122.545 119.600 -0.012 0.000 3.422 113 M HA 0.022 4.594 4.480 0.153 0.000 0.248 113 M C -0.252 176.033 176.300 -0.024 0.000 1.433 113 M CA 0.136 55.426 55.300 -0.017 0.000 1.592 113 M CB -0.487 32.100 32.600 -0.022 0.000 1.078 113 M HN 0.112 nan 8.290 nan 0.000 0.578 114 N N 1.245 119.932 118.700 -0.021 0.000 2.535 114 N HA 0.182 5.014 4.740 0.153 0.000 0.294 114 N C -1.034 174.456 175.510 -0.034 0.000 1.408 114 N CA -0.719 52.313 53.050 -0.029 0.000 0.927 114 N CB 0.578 39.051 38.487 -0.023 0.000 1.276 114 N HN 0.327 nan 8.380 nan 0.000 0.505 115 K N 1.079 121.458 120.400 -0.035 0.000 2.205 115 K HA 0.317 4.729 4.320 0.153 0.000 0.279 115 K C -0.237 176.319 176.600 -0.074 0.000 1.027 115 K CA -0.489 55.771 56.287 -0.046 0.000 0.932 115 K CB 2.017 34.499 32.500 -0.030 0.000 1.032 115 K HN 0.234 nan 8.250 nan 0.000 0.466 116 I N 5.103 125.600 120.570 -0.121 0.000 2.308 116 I HA 0.022 4.284 4.170 0.153 0.000 0.293 116 I C 1.264 177.281 176.117 -0.167 0.000 1.078 116 I CA -0.046 61.140 61.300 -0.189 0.000 1.292 116 I CB 0.508 38.289 38.000 -0.364 0.000 1.423 116 I HN 0.628 nan 8.210 nan 0.000 0.493 117 I N 5.071 125.578 120.570 -0.106 0.000 2.286 117 I HA -0.070 4.192 4.170 0.153 0.000 0.245 117 I C 1.021 177.101 176.117 -0.062 0.000 1.104 117 I CA 1.127 62.393 61.300 -0.056 0.000 1.397 117 I CB -0.061 37.937 38.000 -0.004 0.000 1.072 117 I HN 0.525 nan 8.210 nan 0.000 0.417 118 K N 0.735 121.082 120.400 -0.088 0.000 2.572 118 K HA 0.522 4.934 4.320 0.153 0.000 0.263 118 K C -1.803 174.711 176.600 -0.145 0.000 0.932 118 K CA -0.534 55.705 56.287 -0.080 0.000 0.838 118 K CB 2.180 34.697 32.500 0.028 0.000 1.366 118 K HN -0.064 nan 8.250 nan 0.000 0.425 119 I N 3.072 123.540 120.570 -0.171 0.000 2.497 119 I HA 0.159 4.420 4.170 0.153 0.000 0.284 119 I C -1.218 174.752 176.117 -0.245 0.000 1.060 119 I CA -0.764 60.414 61.300 -0.203 0.000 1.071 119 I CB 1.806 39.745 38.000 -0.100 0.000 1.216 119 I HN 0.586 nan 8.210 nan 0.000 0.442 120 D N 9.406 129.502 120.400 -0.508 0.000 2.359 120 D HA 0.238 4.970 4.640 0.153 0.000 0.230 120 D C -1.674 174.427 176.300 -0.331 0.000 1.118 120 D CA -1.950 51.743 54.000 -0.512 0.000 0.844 120 D CB 2.044 42.233 40.800 -1.019 0.000 1.059 120 D HN 0.250 nan 8.370 nan 0.000 0.493 121 P HA 0.005 nan 4.420 nan 0.000 0.236 121 P C 0.543 177.782 177.300 -0.101 0.000 1.177 121 P CA 0.635 63.664 63.100 -0.118 0.000 0.773 121 P CB 0.824 32.478 31.700 -0.076 0.000 0.878 122 E N -0.711 119.423 120.200 -0.110 0.000 2.132 122 E HA 0.106 4.548 4.350 0.153 0.000 0.193 122 E C 1.780 178.343 176.600 -0.062 0.000 0.951 122 E CA 0.609 56.966 56.400 -0.071 0.000 0.843 122 E CB -0.185 29.483 29.700 -0.054 0.000 0.807 122 E HN 0.027 nan 8.360 nan 0.000 0.467 123 M N 0.091 119.647 119.600 -0.074 0.000 2.595 123 M HA 0.077 4.648 4.480 0.153 0.000 0.248 123 M C 0.212 176.526 176.300 0.023 0.000 1.119 123 M CA 0.103 55.410 55.300 0.012 0.000 1.079 123 M CB -0.730 31.968 32.600 0.164 0.000 1.472 123 M HN 0.131 nan 8.290 nan 0.000 0.501 124 C N 2.720 121.971 119.300 -0.081 0.000 3.165 124 C HA -0.201 4.351 4.460 0.153 0.000 0.279 124 C C -0.265 174.785 174.990 0.099 0.000 1.188 124 C CA 0.316 59.306 59.018 -0.047 0.000 2.448 124 C CB -3.305 24.421 27.740 -0.024 0.000 1.516 124 C HN 0.654 nan 8.230 nan 0.000 0.491 125 Y N -1.893 118.400 120.300 -0.011 0.000 2.670 125 Y HA 0.874 5.516 4.550 0.153 0.000 0.334 125 Y C -0.497 175.279 175.900 -0.207 0.000 1.185 125 Y CA -1.094 56.985 58.100 -0.035 0.000 1.053 125 Y CB 0.788 39.306 38.460 0.096 0.000 1.298 125 Y HN 0.811 nan 8.280 nan 0.000 0.459 126 A N 1.519 124.264 122.820 -0.125 0.000 2.454 126 A HA 0.807 5.219 4.320 0.153 0.000 0.302 126 A C -2.411 174.995 177.584 -0.296 0.000 1.079 126 A CA -0.739 51.094 52.037 -0.340 0.000 0.731 126 A CB 1.868 20.421 19.000 -0.744 0.000 1.299 126 A HN 1.083 nan 8.150 nan 0.000 0.413 127 L N 2.366 123.491 121.223 -0.164 0.000 2.404 127 L HA 0.769 5.201 4.340 0.153 0.000 0.272 127 L C -0.637 176.166 176.870 -0.111 0.000 0.980 127 L CA -0.415 54.338 54.840 -0.145 0.000 0.836 127 L CB 1.660 43.686 42.059 -0.055 0.000 1.238 127 L HN 1.206 nan 8.230 nan 0.000 0.408 128 V N 1.031 120.900 119.914 -0.074 0.000 3.160 128 V HA 0.713 4.925 4.120 0.153 0.000 0.310 128 V C -0.416 175.656 176.094 -0.038 0.000 1.181 128 V CA -0.803 61.471 62.300 -0.043 0.000 1.047 128 V CB 1.984 33.810 31.823 0.006 0.000 1.068 128 V HN 0.765 nan 8.190 nan 0.000 0.441 129 E N 1.509 121.684 120.200 -0.042 0.000 2.250 129 E HA 0.385 4.827 4.350 0.153 0.000 0.265 129 E C -2.068 174.499 176.600 -0.056 0.000 1.033 129 E CA -1.796 54.580 56.400 -0.040 0.000 0.888 129 E CB 1.754 31.435 29.700 -0.033 0.000 1.151 129 E HN 0.556 nan 8.360 nan 0.000 0.412 130 P HA -0.157 nan 4.420 nan 0.000 0.216 130 P C 1.080 178.333 177.300 -0.079 0.000 1.153 130 P CA 1.327 64.382 63.100 -0.075 0.000 0.858 130 P CB 0.089 31.747 31.700 -0.070 0.000 0.789 131 G N -0.921 107.843 108.800 -0.059 0.000 2.848 131 G HA2 -0.023 4.029 3.960 0.153 0.000 0.208 131 G HA3 -0.023 4.029 3.960 0.153 0.000 0.208 131 G C 0.349 175.211 174.900 -0.065 0.000 1.152 131 G CA -0.052 45.017 45.100 -0.052 0.000 0.789 131 G HN 0.165 nan 8.290 nan 0.000 0.531 132 V N 2.136 122.000 119.914 -0.083 0.000 2.585 132 V HA 0.281 4.492 4.120 0.153 0.000 0.296 132 V C 1.021 177.021 176.094 -0.156 0.000 1.035 132 V CA 0.278 62.521 62.300 -0.095 0.000 1.084 132 V CB 0.593 32.362 31.823 -0.091 0.000 0.953 132 V HN 0.407 nan 8.190 nan 0.000 0.483 133 T N 1.605 116.089 114.554 -0.116 0.000 2.944 133 T HA 0.487 4.929 4.350 0.153 0.000 0.284 133 T C 0.705 175.333 174.700 -0.120 0.000 1.010 133 T CA -0.490 61.526 62.100 -0.139 0.000 1.025 133 T CB 0.976 69.828 68.868 -0.026 0.000 1.079 133 T HN 0.249 nan 8.240 nan 0.000 0.516 134 F N 0.686 120.654 119.950 0.029 0.000 2.234 134 F HA 0.135 4.751 4.527 0.149 0.000 0.299 134 F C 2.719 178.567 175.800 0.079 0.000 1.087 134 F CA 1.103 59.146 58.000 0.071 0.000 1.340 134 F CB -0.542 38.437 39.000 -0.035 0.000 1.031 134 F HN 0.826 nan 8.300 nan 0.000 0.500 135 G N -0.756 108.149 108.800 0.175 0.000 2.418 135 G HA2 -0.279 3.773 3.960 0.153 0.000 0.217 135 G HA3 -0.279 3.773 3.960 0.153 0.000 0.217 135 G C 1.482 176.499 174.900 0.196 0.000 1.158 135 G CA 0.668 45.858 45.100 0.150 0.000 0.771 135 G HN 0.361 nan 8.290 nan 0.000 0.545 136 Q N -0.468 119.414 119.800 0.136 0.000 2.050 136 Q HA -0.056 4.376 4.340 0.153 0.000 0.202 136 Q C 2.575 178.678 176.000 0.172 0.000 0.980 136 Q CA 1.250 57.126 55.803 0.121 0.000 0.840 136 Q CB -0.193 28.578 28.738 0.056 0.000 0.898 136 Q HN 0.489 nan 8.270 nan 0.000 0.424 137 M N -0.774 118.938 119.600 0.187 0.000 2.175 137 M HA -0.177 4.395 4.480 0.153 0.000 0.264 137 M C 2.021 178.504 176.300 0.305 0.000 1.063 137 M CA 1.313 56.748 55.300 0.225 0.000 1.119 137 M CB -0.387 32.364 32.600 0.251 0.000 1.377 137 M HN 0.298 nan 8.290 nan 0.000 0.415 138 Y N 1.728 122.161 120.300 0.221 0.000 2.145 138 Y HA -0.287 4.355 4.550 0.153 0.000 0.286 138 Y C 1.933 177.922 175.900 0.148 0.000 1.145 138 Y CA 1.905 60.124 58.100 0.200 0.000 1.148 138 Y CB -0.373 38.205 38.460 0.197 0.000 0.981 138 Y HN 0.235 nan 8.280 nan 0.000 0.507 139 D N -1.052 119.452 120.400 0.173 0.000 2.123 139 D HA -0.249 4.483 4.640 0.153 0.000 0.196 139 D C 1.974 178.283 176.300 0.015 0.000 0.992 139 D CA 1.733 55.767 54.000 0.058 0.000 0.833 139 D CB -0.838 40.032 40.800 0.117 0.000 0.954 139 D HN 0.500 nan 8.370 nan 0.000 0.455 140 Y N 1.056 121.347 120.300 -0.016 0.000 2.181 140 Y HA -0.151 4.491 4.550 0.153 0.000 0.288 140 Y C 2.229 178.091 175.900 -0.064 0.000 1.146 140 Y CA 1.280 59.362 58.100 -0.029 0.000 1.164 140 Y CB -0.273 38.184 38.460 -0.005 0.000 0.982 140 Y HN -0.083 nan 8.280 nan 0.000 0.515 141 I N -0.144 120.475 120.570 0.081 0.000 2.226 141 I HA -0.327 3.935 4.170 0.153 0.000 0.245 141 I C 2.283 178.295 176.117 -0.175 0.000 1.100 141 I CA 1.170 62.454 61.300 -0.026 0.000 1.374 141 I CB -0.361 37.643 38.000 0.007 0.000 1.057 141 I HN 0.318 nan 8.210 nan 0.000 0.413 142 Q N 0.512 120.152 119.800 -0.266 0.000 2.049 142 Q HA -0.179 4.253 4.340 0.153 0.000 0.198 142 Q C 2.060 177.944 176.000 -0.193 0.000 0.971 142 Q CA 1.398 57.042 55.803 -0.265 0.000 0.833 142 Q CB -0.340 28.178 28.738 -0.367 0.000 0.896 142 Q HN 0.565 nan 8.270 nan 0.000 0.434 143 E N 0.738 120.820 120.200 -0.197 0.000 2.118 143 E HA -0.125 4.317 4.350 0.153 0.000 0.195 143 E C 1.269 177.739 176.600 -0.216 0.000 0.992 143 E CA 0.793 57.083 56.400 -0.183 0.000 0.804 143 E CB 0.031 29.618 29.700 -0.189 0.000 0.741 143 E HN 0.319 nan 8.360 nan 0.000 0.458 144 N N 0.736 119.259 118.700 -0.295 0.000 2.280 144 N HA -0.033 4.798 4.740 0.153 0.000 0.192 144 N C -0.109 175.298 175.510 -0.171 0.000 1.109 144 N CA 0.094 52.981 53.050 -0.272 0.000 0.855 144 N CB 0.399 38.628 38.487 -0.431 0.000 0.974 144 N HN 0.068 nan 8.380 nan 0.000 0.482 145 N N 0.921 119.533 118.700 -0.148 0.000 2.727 145 N HA -0.176 4.656 4.740 0.153 0.000 0.249 145 N C -1.027 174.431 175.510 -0.086 0.000 1.048 145 N CA 0.303 53.290 53.050 -0.105 0.000 0.714 145 N CB -1.501 36.937 38.487 -0.082 0.000 0.959 145 N HN 0.302 nan 8.380 nan 0.000 0.544 146 L N 0.475 121.644 121.223 -0.089 0.000 2.367 146 L HA 0.280 4.712 4.340 0.153 0.000 0.275 146 L C -1.073 175.767 176.870 -0.051 0.000 1.129 146 L CA -1.417 53.387 54.840 -0.060 0.000 0.839 146 L CB 0.537 42.576 42.059 -0.033 0.000 1.133 146 L HN 0.117 nan 8.230 nan 0.000 0.453 147 P HA 0.062 nan 4.420 nan 0.000 0.228 147 P C -0.582 176.691 177.300 -0.045 0.000 1.748 147 P CA 0.149 63.226 63.100 -0.039 0.000 0.909 147 P CB -0.192 31.487 31.700 -0.034 0.000 1.882 148 V N -1.980 117.908 119.914 -0.044 0.000 3.102 148 V HA 0.809 5.021 4.120 0.153 0.000 0.312 148 V C -0.278 175.792 176.094 -0.039 0.000 1.135 148 V CA -1.412 60.854 62.300 -0.056 0.000 1.022 148 V CB 2.362 34.152 31.823 -0.054 0.000 1.056 148 V HN 0.138 nan 8.190 nan 0.000 0.436 149 M N 1.577 121.135 119.600 -0.071 0.000 2.619 149 M HA 0.785 5.357 4.480 0.153 0.000 0.297 149 M C -1.660 174.611 176.300 -0.048 0.000 1.229 149 M CA -0.723 54.551 55.300 -0.043 0.000 0.860 149 M CB 2.278 34.822 32.600 -0.093 0.000 1.741 149 M HN 0.597 nan 8.290 nan 0.000 0.462 150 L N 0.791 122.011 121.223 -0.004 0.000 2.400 150 L HA 0.761 5.193 4.340 0.153 0.000 0.264 150 L C 0.077 176.750 176.870 -0.328 0.000 1.061 150 L CA -0.724 54.113 54.840 -0.005 0.000 0.799 150 L CB 1.770 43.975 42.059 0.242 0.000 1.240 150 L HN 0.903 nan 8.230 nan 0.000 0.461 151 S N 0.398 115.891 115.700 -0.344 0.000 2.538 151 S HA 0.839 5.401 4.470 0.153 0.000 0.288 151 S C -1.086 173.142 174.600 -0.620 0.000 1.108 151 S CA -0.503 57.425 58.200 -0.453 0.000 0.971 151 S CB 0.841 64.025 63.200 -0.027 0.000 1.041 151 S HN 0.462 nan 8.310 nan 0.000 0.483 152 F N 0.643 120.429 119.950 -0.273 0.000 2.741 152 F HA 0.632 5.249 4.527 0.150 0.000 0.311 152 F C -0.069 175.662 175.800 -0.115 0.000 1.149 152 F CA -1.251 56.422 58.000 -0.544 0.000 0.930 152 F CB 0.584 38.687 39.000 -1.494 0.000 1.312 152 F HN 0.498 nan 8.300 nan 0.000 0.450 153 S N 0.771 116.629 115.700 0.263 0.000 2.589 153 S HA 0.461 5.023 4.470 0.153 0.000 0.265 153 S C 1.110 175.936 174.600 0.377 0.000 1.342 153 S CA -0.256 58.114 58.200 0.284 0.000 1.005 153 S CB 1.261 64.604 63.200 0.238 0.000 0.909 153 S HN 1.269 nan 8.310 nan 0.000 0.555 154 A N 1.187 124.255 122.820 0.414 0.000 1.940 154 A HA 0.017 4.429 4.320 0.153 0.000 0.219 154 A C -0.454 177.328 177.584 0.331 0.000 1.176 154 A CA 1.466 53.721 52.037 0.363 0.000 0.631 154 A CB -2.147 17.038 19.000 0.308 0.000 0.814 154 A HN 0.745 nan 8.150 nan 0.000 0.446 155 P HA -0.119 nan 4.420 nan 0.000 0.231 155 P C 1.464 178.881 177.300 0.194 0.000 1.158 155 P CA 1.215 64.625 63.100 0.516 0.000 0.763 155 P CB -0.194 31.877 31.700 0.619 0.000 0.805 156 S N 0.943 116.646 115.700 0.005 0.000 1.978 156 S HA -0.431 4.131 4.470 0.153 0.000 0.533 156 S C 2.012 176.468 174.600 -0.240 0.000 0.920 156 S CA 2.180 60.089 58.200 -0.485 0.000 3.354 156 S CB -1.917 60.641 63.200 -1.069 0.000 2.336 156 S HN 0.256 nan 8.310 nan 0.000 0.579 157 A N 2.495 125.154 122.820 -0.270 0.000 1.940 157 A HA -0.112 4.300 4.320 0.153 0.000 0.221 157 A C 2.512 180.103 177.584 0.011 0.000 1.190 157 A CA 2.830 54.802 52.037 -0.109 0.000 0.647 157 A CB -1.222 17.715 19.000 -0.105 0.000 0.821 157 A HN 1.438 nan 8.150 nan 0.000 0.457 158 I N -4.214 116.379 120.570 0.038 0.000 3.603 158 I HA 0.469 4.730 4.170 0.153 0.000 0.297 158 I C 1.197 177.374 176.117 0.101 0.000 1.269 158 I CA 0.225 61.566 61.300 0.068 0.000 1.361 158 I CB -0.263 37.782 38.000 0.075 0.000 1.063 158 I HN 0.241 nan 8.210 nan 0.000 0.448 159 A N 1.370 124.295 122.820 0.176 0.000 2.257 159 A HA 0.805 5.217 4.320 0.153 0.000 0.290 159 A C 0.307 177.944 177.584 0.088 0.000 1.201 159 A CA 0.160 52.313 52.037 0.192 0.000 0.863 159 A CB 0.100 19.294 19.000 0.323 0.000 1.256 159 A HN 0.439 nan 8.150 nan 0.000 0.506 160 G N -2.311 106.440 108.800 -0.081 0.000 2.690 160 G HA2 0.562 4.614 3.960 0.153 0.000 0.293 160 G HA3 0.562 4.614 3.960 0.153 0.000 0.293 160 G C -2.253 172.245 174.900 -0.669 0.000 1.399 160 G CA -0.728 44.029 45.100 -0.570 0.000 0.890 160 G HN 0.355 nan 8.290 nan 0.000 0.485 161 P HA -0.076 nan 4.420 nan 0.000 0.217 161 P C 1.905 179.002 177.300 -0.337 0.000 1.150 161 P CA 0.709 63.439 63.100 -0.618 0.000 0.832 161 P CB 0.348 31.529 31.700 -0.865 0.000 0.787 162 V N 0.972 120.733 119.914 -0.256 0.000 2.237 162 V HA -0.157 4.055 4.120 0.153 0.000 0.245 162 V C 2.961 178.978 176.094 -0.128 0.000 1.046 162 V CA 2.612 64.817 62.300 -0.159 0.000 1.007 162 V CB -1.929 29.821 31.823 -0.122 0.000 0.638 162 V HN 0.163 nan 8.190 nan 0.000 0.445 163 G N -0.039 108.688 108.800 -0.121 0.000 2.446 163 G HA2 -0.352 3.700 3.960 0.153 0.000 0.217 163 G HA3 -0.352 3.700 3.960 0.153 0.000 0.217 163 G C 1.536 176.402 174.900 -0.057 0.000 1.168 163 G CA 1.044 46.089 45.100 -0.092 0.000 0.771 163 G HN 0.516 nan 8.290 nan 0.000 0.551 164 N N 0.288 118.983 118.700 -0.008 0.000 2.120 164 N HA -0.125 4.707 4.740 0.153 0.000 0.188 164 N C 2.058 177.594 175.510 0.044 0.000 1.024 164 N CA 1.881 54.972 53.050 0.070 0.000 0.852 164 N CB -0.263 38.359 38.487 0.224 0.000 1.003 164 N HN 0.240 nan 8.380 nan 0.000 0.424 165 T N 1.171 115.727 114.554 0.004 0.000 2.904 165 T HA 0.015 4.456 4.350 0.153 0.000 0.267 165 T C 1.864 176.529 174.700 -0.057 0.000 1.059 165 T CA 0.545 62.653 62.100 0.013 0.000 1.137 165 T CB 0.003 68.861 68.868 -0.017 0.000 0.879 165 T HN 0.197 nan 8.240 nan 0.000 0.467 166 M N 1.297 120.841 119.600 -0.093 0.000 2.374 166 M HA 0.019 4.591 4.480 0.153 0.000 0.264 166 M C 1.220 177.417 176.300 -0.170 0.000 1.067 166 M CA 0.994 56.211 55.300 -0.138 0.000 1.103 166 M CB -0.779 31.739 32.600 -0.137 0.000 1.402 166 M HN 0.062 nan 8.290 nan 0.000 0.444 167 D N -0.069 120.245 120.400 -0.144 0.000 2.395 167 D HA 0.141 4.873 4.640 0.153 0.000 0.213 167 D C -0.047 176.157 176.300 -0.160 0.000 1.110 167 D CA 0.037 53.924 54.000 -0.187 0.000 0.835 167 D CB 0.268 40.945 40.800 -0.205 0.000 0.965 167 D HN 0.179 nan 8.370 nan 0.000 0.505 168 R N -0.497 119.947 120.500 -0.094 0.000 3.333 168 R HA -0.136 4.296 4.340 0.153 0.000 0.256 168 R C 0.718 177.094 176.300 0.127 0.000 1.010 168 R CA 0.474 56.585 56.100 0.018 0.000 0.680 168 R CB -2.097 28.204 30.300 0.002 0.000 1.102 168 R HN 0.217 nan 8.270 nan 0.000 0.440 169 G N 0.038 108.885 108.800 0.078 0.000 2.653 169 G HA2 0.484 4.536 3.960 0.153 0.000 0.265 169 G HA3 0.484 4.536 3.960 0.153 0.000 0.265 169 G C 0.340 175.129 174.900 -0.185 0.000 1.237 169 G CA 0.047 45.177 45.100 0.049 0.000 0.946 169 G HN 0.311 nan 8.290 nan 0.000 0.522 170 V N -2.637 117.030 119.914 -0.412 0.000 3.102 170 V HA 1.008 5.220 4.120 0.153 0.000 0.312 170 V C 0.331 175.886 176.094 -0.898 0.000 1.135 170 V CA -0.117 61.660 62.300 -0.871 0.000 1.022 170 V CB 1.434 32.761 31.823 -0.828 0.000 1.056 170 V HN 1.290 nan 8.190 nan 0.000 0.436 171 G N 0.005 108.185 108.800 -1.034 0.000 3.211 171 G HA2 0.617 4.669 3.960 0.153 0.000 0.262 171 G HA3 0.617 4.669 3.960 0.153 0.000 0.262 171 G C -1.348 172.973 174.900 -0.965 0.000 1.352 171 G CA -0.527 44.157 45.100 -0.694 0.000 1.004 171 G HN 0.762 nan 8.290 nan 0.000 0.559 172 Y N -0.090 120.162 120.300 -0.080 0.000 2.682 172 Y HA 0.314 4.960 4.550 0.160 0.000 0.251 172 Y C 1.481 177.376 175.900 -0.008 0.000 1.172 172 Y CA -0.207 57.858 58.100 -0.057 0.000 1.186 172 Y CB 0.469 38.895 38.460 -0.057 0.000 1.216 172 Y HN 0.608 nan 8.280 nan 0.000 0.540 173 T N -4.166 110.413 114.554 0.042 0.000 2.870 173 T HA 0.355 4.796 4.350 0.153 0.000 0.277 173 T C -2.126 172.579 174.700 0.009 0.000 1.000 173 T CA -2.394 59.728 62.100 0.037 0.000 0.982 173 T CB 1.758 70.580 68.868 -0.077 0.000 1.249 173 T HN -0.326 nan 8.240 nan 0.000 0.589 174 P HA 0.084 nan 4.420 nan 0.000 0.228 174 P C 0.097 177.483 177.300 0.145 0.000 1.151 174 P CA 0.890 63.998 63.100 0.012 0.000 0.770 174 P CB -0.228 31.430 31.700 -0.070 0.000 0.786 175 Y N -1.826 118.432 120.300 -0.071 0.000 2.625 175 Y HA 0.260 4.904 4.550 0.156 0.000 0.285 175 Y C 2.204 178.128 175.900 0.039 0.000 1.168 175 Y CA -0.554 57.554 58.100 0.013 0.000 1.250 175 Y CB -0.182 38.306 38.460 0.047 0.000 1.130 175 Y HN -0.035 nan 8.280 nan 0.000 0.526 176 G N 0.046 108.876 108.800 0.049 0.000 2.448 176 G HA2 -0.258 3.793 3.960 0.153 0.000 0.219 176 G HA3 -0.258 3.793 3.960 0.153 0.000 0.219 176 G C 0.666 175.367 174.900 -0.332 0.000 1.127 176 G CA 0.398 45.408 45.100 -0.149 0.000 0.766 176 G HN 0.207 nan 8.290 nan 0.000 0.552 177 E N 0.431 120.533 120.200 -0.164 0.000 1.856 177 E HA 0.256 4.698 4.350 0.153 0.000 0.263 177 E C 1.129 177.716 176.600 -0.023 0.000 1.137 177 E CA -0.351 55.955 56.400 -0.157 0.000 1.007 177 E CB -0.704 28.954 29.700 -0.070 0.000 1.117 177 E HN 0.599 nan 8.360 nan 0.000 0.438 178 H N 2.455 121.500 119.070 -0.041 0.000 2.325 178 H HA -0.237 4.415 4.556 0.160 0.000 0.293 178 H C 1.442 176.778 175.328 0.015 0.000 1.106 178 H CA 1.621 57.656 56.048 -0.022 0.000 1.247 178 H CB -0.102 29.640 29.762 -0.033 0.000 1.359 178 H HN 0.585 nan 8.280 nan 0.000 0.488 179 F N 0.841 120.810 119.950 0.032 0.000 2.171 179 F HA -0.232 4.380 4.527 0.141 0.000 0.300 179 F C 2.661 178.424 175.800 -0.061 0.000 1.090 179 F CA 0.926 58.913 58.000 -0.021 0.000 1.293 179 F CB -0.056 38.944 39.000 0.001 0.000 1.013 179 F HN 0.059 nan 8.300 nan 0.000 0.486 180 M N -0.335 119.155 119.600 -0.184 0.000 2.213 180 M HA -0.204 4.368 4.480 0.153 0.000 0.263 180 M C 1.346 177.441 176.300 -0.341 0.000 1.062 180 M CA 1.356 56.484 55.300 -0.287 0.000 1.105 180 M CB 0.034 32.566 32.600 -0.114 0.000 1.385 180 M HN 0.123 nan 8.290 nan 0.000 0.417 181 M N -0.195 119.262 119.600 -0.238 0.000 2.495 181 M HA 0.107 4.679 4.480 0.153 0.000 0.237 181 M C 0.630 176.635 176.300 -0.490 0.000 1.131 181 M CA 0.337 55.486 55.300 -0.252 0.000 1.032 181 M CB -0.874 31.752 32.600 0.043 0.000 1.513 181 M HN 0.236 nan 8.290 nan 0.000 0.488 182 Q N 0.829 120.358 119.800 -0.451 0.000 2.352 182 Q HA 0.113 4.545 4.340 0.153 0.000 0.260 182 Q C -1.161 174.402 176.000 -0.728 0.000 0.976 182 Q CA 0.397 55.965 55.803 -0.390 0.000 0.881 182 Q CB 1.583 30.237 28.738 -0.141 0.000 1.235 182 Q HN 0.354 nan 8.270 nan 0.000 0.419 183 C N 3.138 122.039 119.300 -0.666 0.000 2.789 183 C HA 0.689 5.241 4.460 0.153 0.000 0.367 183 C C -0.361 174.282 174.990 -0.579 0.000 1.062 183 C CA 0.814 59.400 59.018 -0.720 0.000 1.297 183 C CB -0.161 26.985 27.740 -0.991 0.000 1.794 183 C HN 1.069 nan 8.230 nan 0.000 0.474 184 G N 6.221 114.734 108.800 -0.477 0.000 3.039 184 G HA2 0.163 4.214 3.960 0.153 0.000 0.686 184 G HA3 0.163 4.214 3.960 0.153 0.000 0.686 184 G C -1.169 173.350 174.900 -0.636 0.000 1.066 184 G CA 0.057 44.723 45.100 -0.723 0.000 0.774 184 G HN 1.594 nan 8.290 nan 0.000 0.591 185 M N 1.400 120.860 119.600 -0.234 0.000 2.465 185 M HA 0.691 5.262 4.480 0.153 0.000 0.284 185 M C -1.135 175.265 176.300 0.167 0.000 1.212 185 M CA -0.816 54.417 55.300 -0.112 0.000 0.910 185 M CB 2.102 34.683 32.600 -0.032 0.000 1.725 185 M HN 0.765 nan 8.290 nan 0.000 0.477 186 E N 3.383 123.657 120.200 0.124 0.000 2.210 186 E HA 0.701 5.143 4.350 0.153 0.000 0.266 186 E C -1.811 174.762 176.600 -0.046 0.000 0.883 186 E CA -0.803 55.678 56.400 0.136 0.000 0.761 186 E CB 2.090 31.955 29.700 0.276 0.000 1.156 186 E HN 0.590 nan 8.360 nan 0.000 0.412 187 V N 0.816 120.665 119.914 -0.109 0.000 2.925 187 V HA 0.611 4.823 4.120 0.153 0.000 0.311 187 V C -0.819 175.235 176.094 -0.067 0.000 1.104 187 V CA -0.939 61.259 62.300 -0.170 0.000 0.954 187 V CB 1.692 33.229 31.823 -0.476 0.000 1.022 187 V HN 0.420 nan 8.190 nan 0.000 0.427 188 V N 4.801 124.688 119.914 -0.046 0.000 2.407 188 V HA 0.441 4.653 4.120 0.153 0.000 0.278 188 V C 0.313 176.418 176.094 0.017 0.000 1.037 188 V CA -0.351 61.949 62.300 -0.000 0.000 0.900 188 V CB 1.149 32.973 31.823 0.002 0.000 0.983 188 V HN 0.793 nan 8.190 nan 0.000 0.459 189 L N 3.530 124.783 121.223 0.049 0.000 2.456 189 L HA 0.402 4.833 4.340 0.153 0.000 0.257 189 L C 1.860 178.770 176.870 0.066 0.000 1.162 189 L CA -0.187 54.700 54.840 0.079 0.000 0.808 189 L CB 0.651 42.760 42.059 0.082 0.000 1.136 189 L HN 0.729 nan 8.230 nan 0.000 0.466 190 A N 1.541 124.408 122.820 0.078 0.000 2.032 190 A HA -0.211 4.201 4.320 0.153 0.000 0.221 190 A C 1.617 179.231 177.584 0.049 0.000 1.165 190 A CA 2.032 54.108 52.037 0.065 0.000 0.645 190 A CB -0.832 18.210 19.000 0.072 0.000 0.807 190 A HN 0.941 nan 8.150 nan 0.000 0.453 191 N N -1.314 117.411 118.700 0.042 0.000 2.461 191 N HA 0.246 5.078 4.740 0.153 0.000 0.188 191 N C 1.031 176.559 175.510 0.030 0.000 1.134 191 N CA 1.280 54.348 53.050 0.031 0.000 0.878 191 N CB -0.310 38.191 38.487 0.023 0.000 0.972 191 N HN 0.797 nan 8.380 nan 0.000 0.456 192 G N -0.672 108.149 108.800 0.036 0.000 2.217 192 G HA2 -0.262 3.790 3.960 0.153 0.000 0.246 192 G HA3 -0.262 3.790 3.960 0.153 0.000 0.246 192 G C -0.526 174.393 174.900 0.032 0.000 0.990 192 G CA 0.125 45.245 45.100 0.032 0.000 0.627 192 G HN 0.456 nan 8.290 nan 0.000 0.522 193 D N 0.363 120.785 120.400 0.037 0.000 2.443 193 D HA 0.415 5.146 4.640 0.153 0.000 0.239 193 D C 0.555 176.889 176.300 0.057 0.000 1.136 193 D CA 0.197 54.224 54.000 0.045 0.000 0.879 193 D CB 1.610 42.441 40.800 0.051 0.000 1.195 193 D HN 0.182 nan 8.370 nan 0.000 0.443 194 V N 3.642 123.588 119.914 0.054 0.000 2.318 194 V HA 0.102 4.314 4.120 0.153 0.000 0.271 194 V C -0.513 175.635 176.094 0.090 0.000 1.030 194 V CA -0.737 61.592 62.300 0.048 0.000 0.844 194 V CB 0.179 32.010 31.823 0.012 0.000 1.015 194 V HN 0.368 nan 8.190 nan 0.000 0.460 195 Y N 6.224 126.502 120.300 -0.038 0.000 2.330 195 Y HA 0.653 5.293 4.550 0.150 0.000 0.336 195 Y C 0.210 176.099 175.900 -0.019 0.000 1.036 195 Y CA -1.052 57.034 58.100 -0.024 0.000 1.125 195 Y CB 1.086 39.548 38.460 0.004 0.000 1.194 195 Y HN 0.538 nan 8.280 nan 0.000 0.469 196 R N 4.002 124.128 120.500 -0.624 0.000 2.437 196 R HA 0.353 4.785 4.340 0.153 0.000 0.310 196 R C -0.112 175.739 176.300 -0.748 0.000 0.955 196 R CA -0.700 55.090 56.100 -0.516 0.000 0.851 196 R CB 1.504 31.462 30.300 -0.570 0.000 1.161 196 R HN 0.875 nan 8.270 nan 0.000 0.446 197 T N -0.413 113.930 114.554 -0.352 0.000 2.732 197 T HA 0.478 4.920 4.350 0.153 0.000 0.287 197 T C 1.147 175.929 174.700 0.137 0.000 0.993 197 T CA 0.149 62.172 62.100 -0.129 0.000 0.966 197 T CB 1.021 69.961 68.868 0.121 0.000 1.047 197 T HN 0.756 nan 8.240 nan 0.000 0.527 198 G N 1.000 109.902 108.800 0.170 0.000 2.651 198 G HA2 -0.278 3.774 3.960 0.153 0.000 0.315 198 G HA3 -0.278 3.774 3.960 0.153 0.000 0.315 198 G C 0.803 175.820 174.900 0.196 0.000 1.258 198 G CA 0.516 45.736 45.100 0.200 0.000 1.002 198 G HN 0.773 nan 8.290 nan 0.000 0.551 199 M N 2.277 122.022 119.600 0.241 0.000 2.618 199 M HA 0.161 4.733 4.480 0.153 0.000 0.240 199 M C 2.611 178.860 176.300 -0.083 0.000 1.123 199 M CA 1.240 56.627 55.300 0.146 0.000 1.060 199 M CB -1.258 31.466 32.600 0.206 0.000 1.535 199 M HN 0.708 nan 8.290 nan 0.000 0.507 200 G N 0.645 109.235 108.800 -0.349 0.000 2.432 200 G HA2 -0.134 3.918 3.960 0.153 0.000 0.219 200 G HA3 -0.134 3.918 3.960 0.153 0.000 0.219 200 G C 1.513 176.044 174.900 -0.614 0.000 1.135 200 G CA 0.925 45.376 45.100 -1.081 0.000 0.767 200 G HN 0.552 nan 8.290 nan 0.000 0.550 201 G N -0.245 108.359 108.800 -0.326 0.000 2.598 201 G HA2 0.154 4.206 3.960 0.153 0.000 0.215 201 G HA3 0.154 4.206 3.960 0.153 0.000 0.215 201 G C 0.508 175.331 174.900 -0.128 0.000 1.131 201 G CA 0.199 45.184 45.100 -0.191 0.000 0.785 201 G HN 0.292 nan 8.290 nan 0.000 0.539 202 V N 2.482 122.325 119.914 -0.118 0.000 2.439 202 V HA 0.178 4.389 4.120 0.153 0.000 0.271 202 V C -1.895 174.144 176.094 -0.092 0.000 1.040 202 V CA -1.560 60.696 62.300 -0.073 0.000 1.002 202 V CB 1.116 32.916 31.823 -0.039 0.000 1.000 202 V HN 0.040 nan 8.190 nan 0.000 0.477 203 P HA 0.198 nan 4.420 nan 0.000 0.264 203 P C 0.984 178.253 177.300 -0.053 0.000 1.193 203 P CA 1.205 64.264 63.100 -0.067 0.000 0.763 203 P CB 0.564 32.236 31.700 -0.047 0.000 0.810 204 G N 1.963 110.731 108.800 -0.053 0.000 2.162 204 G HA2 -0.275 3.776 3.960 0.153 0.000 0.260 204 G HA3 -0.275 3.776 3.960 0.153 0.000 0.260 204 G C 0.501 175.388 174.900 -0.023 0.000 0.976 204 G CA 0.249 45.330 45.100 -0.031 0.000 0.655 204 G HN 0.778 nan 8.290 nan 0.000 0.533 205 S N 0.543 116.219 115.700 -0.040 0.000 2.560 205 S HA 0.397 4.959 4.470 0.153 0.000 0.284 205 S C 1.288 175.899 174.600 0.019 0.000 1.327 205 S CA 0.712 58.902 58.200 -0.017 0.000 1.055 205 S CB 0.420 63.591 63.200 -0.048 0.000 0.868 205 S HN 0.936 nan 8.310 nan 0.000 0.506 206 N N 1.830 120.559 118.700 0.048 0.000 2.241 206 N HA 0.050 4.882 4.740 0.153 0.000 0.238 206 N C 0.260 175.830 175.510 0.099 0.000 1.244 206 N CA 0.106 53.205 53.050 0.082 0.000 0.880 206 N CB -0.008 38.523 38.487 0.073 0.000 1.179 206 N HN 0.576 nan 8.380 nan 0.000 0.513 207 T N -5.464 109.153 114.554 0.105 0.000 3.182 207 T HA 0.097 4.539 4.350 0.153 0.000 0.277 207 T C 0.739 175.546 174.700 0.178 0.000 1.013 207 T CA -0.575 61.597 62.100 0.121 0.000 0.900 207 T CB -0.352 68.590 68.868 0.123 0.000 1.098 207 T HN 0.165 nan 8.240 nan 0.000 0.543 208 W N 2.689 123.951 121.300 -0.064 0.000 2.342 208 W HA 0.013 4.766 4.660 0.155 0.000 0.297 208 W C 1.193 177.610 176.519 -0.171 0.000 1.213 208 W CA 1.184 58.471 57.345 -0.098 0.000 1.251 208 W CB -0.254 29.144 29.460 -0.103 0.000 1.136 208 W HN 0.271 nan 8.180 nan 0.000 0.526 209 Q N -0.799 118.867 119.800 -0.224 0.000 2.204 209 Q HA 0.131 4.562 4.340 0.153 0.000 0.209 209 Q C 1.555 177.453 176.000 -0.170 0.000 0.861 209 Q CA 0.270 55.775 55.803 -0.496 0.000 0.971 209 Q CB 0.137 28.157 28.738 -1.197 0.000 1.095 209 Q HN 0.186 nan 8.270 nan 0.000 0.486 210 I N -1.367 119.211 120.570 0.013 0.000 3.136 210 I HA 0.149 4.410 4.170 0.153 0.000 0.262 210 I C 0.054 176.348 176.117 0.294 0.000 1.132 210 I CA 0.494 61.886 61.300 0.153 0.000 1.450 210 I CB 0.028 38.088 38.000 0.101 0.000 1.315 210 I HN 0.066 nan 8.210 nan 0.000 0.460 211 F N 2.328 122.317 119.950 0.064 0.000 2.460 211 F HA 0.375 4.997 4.527 0.158 0.000 0.341 211 F C 1.182 176.930 175.800 -0.087 0.000 1.130 211 F CA -0.898 57.101 58.000 -0.001 0.000 0.962 211 F CB 1.121 40.122 39.000 0.001 0.000 1.171 211 F HN -0.175 nan 8.300 nan 0.000 0.436 212 K N 3.778 123.693 120.400 -0.809 0.000 1.991 212 K HA -0.186 4.226 4.320 0.153 0.000 0.212 212 K C 1.519 177.724 176.600 -0.658 0.000 1.049 212 K CA 2.777 58.522 56.287 -0.903 0.000 0.932 212 K CB -0.169 31.483 32.500 -1.414 0.000 0.717 212 K HN 0.799 nan 8.250 nan 0.000 0.441 213 W N 0.725 121.554 121.300 -0.785 0.000 2.388 213 W HA -0.028 4.719 4.660 0.145 0.000 0.294 213 W C 1.471 177.937 176.519 -0.088 0.000 1.212 213 W CA 0.115 57.222 57.345 -0.396 0.000 1.271 213 W CB -0.595 28.663 29.460 -0.337 0.000 1.126 213 W HN 0.367 nan 8.180 nan 0.000 0.535 214 G N 0.871 109.826 108.800 0.259 0.000 2.528 214 G HA2 -0.356 3.695 3.960 0.153 0.000 0.262 214 G HA3 -0.356 3.695 3.960 0.153 0.000 0.262 214 G C -1.102 174.115 174.900 0.527 0.000 1.200 214 G CA 0.294 45.656 45.100 0.436 0.000 0.951 214 G HN 0.402 nan 8.290 nan 0.000 0.566 215 Y N 0.833 121.287 120.300 0.257 0.000 2.512 215 Y HA 0.563 5.206 4.550 0.154 0.000 0.348 215 Y C 0.749 176.744 175.900 0.158 0.000 0.990 215 Y CA 1.143 59.365 58.100 0.204 0.000 1.033 215 Y CB 1.488 40.042 38.460 0.157 0.000 1.259 215 Y HN 2.676 nan 8.280 nan 0.000 0.461 216 G N 4.250 112.674 108.800 -0.627 0.000 2.693 216 G HA2 -0.203 3.848 3.960 0.153 0.000 0.226 216 G HA3 -0.203 3.848 3.960 0.153 0.000 0.226 216 G C -2.662 172.151 174.900 -0.146 0.000 1.354 216 G CA -0.697 44.119 45.100 -0.473 0.000 0.873 216 G HN 0.727 nan 8.290 nan 0.000 0.562 217 P HA 0.338 nan 4.420 nan 0.000 0.265 217 P C -0.152 177.186 177.300 0.062 0.000 1.193 217 P CA 0.695 63.778 63.100 -0.029 0.000 0.765 217 P CB 0.885 32.564 31.700 -0.035 0.000 0.823 218 T N 3.257 117.850 114.554 0.065 0.000 2.753 218 T HA 0.344 4.786 4.350 0.153 0.000 0.297 218 T C 1.039 175.846 174.700 0.178 0.000 0.981 218 T CA -0.619 61.580 62.100 0.165 0.000 0.956 218 T CB -0.299 68.687 68.868 0.196 0.000 0.936 218 T HN 0.239 nan 8.240 nan 0.000 0.463 219 L N 3.500 124.888 121.223 0.276 0.000 2.607 219 L HA 0.230 4.662 4.340 0.153 0.000 0.228 219 L C 1.685 178.787 176.870 0.387 0.000 1.123 219 L CA -0.005 55.001 54.840 0.276 0.000 0.890 219 L CB -0.118 42.148 42.059 0.344 0.000 1.103 219 L HN 0.550 nan 8.230 nan 0.000 0.468 220 D N 1.322 121.987 120.400 0.442 0.000 2.133 220 D HA -0.210 4.522 4.640 0.153 0.000 0.192 220 D C 2.234 178.794 176.300 0.435 0.000 1.001 220 D CA 1.728 56.029 54.000 0.502 0.000 0.844 220 D CB -0.237 40.830 40.800 0.445 0.000 0.944 220 D HN 0.329 nan 8.370 nan 0.000 0.447 221 G N 0.418 109.491 108.800 0.456 0.000 2.442 221 G HA2 -0.318 3.734 3.960 0.153 0.000 0.219 221 G HA3 -0.318 3.734 3.960 0.153 0.000 0.219 221 G C 1.464 176.348 174.900 -0.026 0.000 1.141 221 G CA 0.718 45.928 45.100 0.182 0.000 0.763 221 G HN 0.211 nan 8.290 nan 0.000 0.554 222 M N -0.673 118.911 119.600 -0.026 0.000 2.267 222 M HA 0.019 4.590 4.480 0.153 0.000 0.263 222 M C 1.834 178.012 176.300 -0.203 0.000 1.063 222 M CA 1.326 56.529 55.300 -0.161 0.000 1.090 222 M CB -0.090 32.305 32.600 -0.341 0.000 1.392 222 M HN 0.261 nan 8.290 nan 0.000 0.422 223 F N -0.117 119.883 119.950 0.084 0.000 2.473 223 F HA 0.033 4.652 4.527 0.152 0.000 0.294 223 F C 1.629 177.356 175.800 -0.121 0.000 1.103 223 F CA 0.607 58.627 58.000 0.034 0.000 1.442 223 F CB -0.851 38.190 39.000 0.069 0.000 1.097 223 F HN 0.100 nan 8.300 nan 0.000 0.547 224 T N -0.698 113.811 114.554 -0.074 0.000 2.930 224 T HA 0.061 4.503 4.350 0.153 0.000 0.306 224 T C 0.492 175.046 174.700 -0.244 0.000 1.045 224 T CA -0.387 61.564 62.100 -0.248 0.000 1.134 224 T CB 0.977 69.493 68.868 -0.586 0.000 0.961 224 T HN 0.389 nan 8.240 nan 0.000 0.545 225 Q N -0.366 119.294 119.800 -0.234 0.000 2.435 225 Q HA -0.242 4.190 4.340 0.153 0.000 0.286 225 Q C 0.105 175.959 176.000 -0.243 0.000 1.229 225 Q CA 0.769 56.437 55.803 -0.224 0.000 0.884 225 Q CB -2.033 26.567 28.738 -0.231 0.000 1.245 225 Q HN 1.087 nan 8.270 nan 0.000 0.488 226 A N 0.866 123.526 122.820 -0.267 0.000 2.530 226 A HA 0.697 5.109 4.320 0.153 0.000 0.288 226 A C -0.427 176.927 177.584 -0.383 0.000 1.172 226 A CA -0.410 51.370 52.037 -0.428 0.000 0.733 226 A CB 0.965 19.613 19.000 -0.587 0.000 1.320 226 A HN 0.291 nan 8.150 nan 0.000 0.419 227 N N -0.651 117.722 118.700 -0.545 0.000 2.644 227 N HA 0.239 5.071 4.740 0.153 0.000 0.313 227 N C -1.207 174.209 175.510 -0.156 0.000 1.863 227 N CA -0.231 52.654 53.050 -0.275 0.000 0.918 227 N CB -0.124 38.258 38.487 -0.175 0.000 1.320 227 N HN 0.443 nan 8.380 nan 0.000 0.490 228 Y N -0.123 120.217 120.300 0.067 0.000 2.458 228 Y HA 0.582 5.223 4.550 0.152 0.000 0.256 228 Y C 1.294 177.377 175.900 0.305 0.000 1.159 228 Y CA -0.569 57.601 58.100 0.116 0.000 1.261 228 Y CB 0.676 39.111 38.460 -0.041 0.000 1.119 228 Y HN 0.390 nan 8.280 nan 0.000 0.524 229 G N -0.537 108.491 108.800 0.380 0.000 2.466 229 G HA2 0.487 4.539 3.960 0.153 0.000 0.291 229 G HA3 0.487 4.539 3.960 0.153 0.000 0.291 229 G C -1.876 173.045 174.900 0.035 0.000 1.460 229 G CA -0.886 44.330 45.100 0.194 0.000 0.791 229 G HN -0.066 nan 8.290 nan 0.000 0.505 230 I N 0.780 121.328 120.570 -0.037 0.000 2.355 230 I HA 0.299 4.561 4.170 0.153 0.000 0.288 230 I C 0.357 176.415 176.117 -0.099 0.000 0.999 230 I CA -0.612 60.645 61.300 -0.072 0.000 1.163 230 I CB 1.614 39.580 38.000 -0.056 0.000 1.316 230 I HN 0.548 nan 8.210 nan 0.000 0.454 231 C N 5.641 124.874 119.300 -0.112 0.000 2.629 231 C HA 0.259 4.811 4.460 0.153 0.000 0.410 231 C C 1.723 176.665 174.990 -0.079 0.000 1.339 231 C CA 0.173 59.126 59.018 -0.110 0.000 1.810 231 C CB -0.445 27.232 27.740 -0.105 0.000 2.549 231 C HN 0.961 nan 8.230 nan 0.000 0.589 232 T N 1.638 116.159 114.554 -0.055 0.000 2.975 232 T HA 0.320 4.762 4.350 0.153 0.000 0.257 232 T C 0.116 174.806 174.700 -0.016 0.000 1.003 232 T CA 0.069 62.151 62.100 -0.031 0.000 0.932 232 T CB 0.025 68.886 68.868 -0.013 0.000 1.087 232 T HN 0.760 nan 8.240 nan 0.000 0.512 233 K N 0.402 120.793 120.400 -0.015 0.000 2.542 233 K HA 0.644 5.056 4.320 0.153 0.000 0.259 233 K C -1.844 174.687 176.600 -0.116 0.000 0.932 233 K CA -0.575 55.694 56.287 -0.030 0.000 0.820 233 K CB 2.851 35.391 32.500 0.067 0.000 1.345 233 K HN 0.121 nan 8.250 nan 0.000 0.432 234 M N 1.254 120.761 119.600 -0.155 0.000 2.371 234 M HA 0.476 5.048 4.480 0.153 0.000 0.287 234 M C -1.312 174.884 176.300 -0.174 0.000 1.149 234 M CA -0.443 54.746 55.300 -0.186 0.000 0.929 234 M CB 2.128 34.684 32.600 -0.074 0.000 1.683 234 M HN 0.796 nan 8.290 nan 0.000 0.470 235 G N 3.146 111.747 108.800 -0.332 0.000 2.432 235 G HA2 0.846 4.898 3.960 0.153 0.000 0.331 235 G HA3 0.846 4.898 3.960 0.153 0.000 0.331 235 G C -1.658 173.188 174.900 -0.089 0.000 1.170 235 G CA -0.541 44.371 45.100 -0.313 0.000 0.943 235 G HN 0.767 nan 8.290 nan 0.000 0.483 236 F N -1.821 117.991 119.950 -0.229 0.000 2.678 236 F HA 0.621 5.243 4.527 0.159 0.000 0.308 236 F C -1.469 174.357 175.800 0.043 0.000 1.118 236 F CA -2.486 55.374 58.000 -0.233 0.000 0.959 236 F CB 0.932 39.855 39.000 -0.128 0.000 1.305 236 F HN 0.408 nan 8.300 nan 0.000 0.443 237 W N 3.037 124.475 121.300 0.229 0.000 2.202 237 W HA 0.645 5.399 4.660 0.157 0.000 0.332 237 W C -0.664 176.068 176.519 0.354 0.000 1.263 237 W CA -1.376 56.118 57.345 0.249 0.000 1.223 237 W CB 0.927 30.543 29.460 0.261 0.000 1.128 237 W HN 0.506 nan 8.180 nan 0.000 0.573 238 L N 3.779 125.233 121.223 0.385 0.000 2.346 238 L HA 0.449 4.880 4.340 0.153 0.000 0.276 238 L C 0.237 176.924 176.870 -0.306 0.000 1.006 238 L CA -1.103 53.764 54.840 0.045 0.000 0.817 238 L CB 1.881 43.937 42.059 -0.006 0.000 1.272 238 L HN 0.292 nan 8.230 nan 0.000 0.421 239 M N 4.611 123.699 119.600 -0.853 0.000 2.200 239 M HA 0.313 4.884 4.480 0.153 0.000 0.355 239 M C -2.331 173.757 176.300 -0.353 0.000 1.283 239 M CA -1.139 53.606 55.300 -0.924 0.000 1.124 239 M CB 1.070 33.029 32.600 -1.068 0.000 1.625 239 M HN 0.181 nan 8.290 nan 0.000 0.463 240 P HA 0.045 nan 4.420 nan 0.000 0.268 240 P C -1.541 175.709 177.300 -0.084 0.000 1.205 240 P CA -0.002 63.036 63.100 -0.103 0.000 0.771 240 P CB 0.399 32.066 31.700 -0.056 0.000 0.858 241 K N 4.994 125.362 120.400 -0.053 0.000 2.402 241 K HA 0.139 4.550 4.320 0.153 0.000 0.285 241 K C -1.780 174.832 176.600 0.020 0.000 1.054 241 K CA -1.323 54.952 56.287 -0.019 0.000 1.001 241 K CB -0.191 32.300 32.500 -0.015 0.000 0.946 241 K HN 0.388 nan 8.250 nan 0.000 0.473 242 P HA 0.177 nan 4.420 nan 0.000 0.276 242 P C -2.362 174.998 177.300 0.099 0.000 1.252 242 P CA -1.368 61.795 63.100 0.104 0.000 0.802 242 P CB 0.805 32.623 31.700 0.196 0.000 1.035 243 P HA -0.026 nan 4.420 nan 0.000 0.216 243 P C -0.022 177.329 177.300 0.086 0.000 1.153 243 P CA 1.055 64.197 63.100 0.070 0.000 0.844 243 P CB 0.183 31.916 31.700 0.054 0.000 0.787 244 V N -0.315 119.663 119.914 0.107 0.000 2.656 244 V HA 0.422 4.634 4.120 0.153 0.000 0.307 244 V C -0.918 175.274 176.094 0.163 0.000 1.051 244 V CA -0.815 61.547 62.300 0.103 0.000 0.893 244 V CB 2.217 34.067 31.823 0.045 0.000 0.999 244 V HN -0.083 nan 8.190 nan 0.000 0.426 245 F N 4.343 124.267 119.950 -0.043 0.000 2.507 245 F HA 0.630 5.248 4.527 0.151 0.000 0.328 245 F C -0.211 175.490 175.800 -0.164 0.000 1.136 245 F CA -0.491 57.423 58.000 -0.143 0.000 0.930 245 F CB 1.222 40.173 39.000 -0.081 0.000 1.166 245 F HN 0.426 nan 8.300 nan 0.000 0.436 246 K N 9.267 129.173 120.400 -0.823 0.000 2.579 246 K HA 0.409 4.821 4.320 0.153 0.000 0.225 246 K C -2.989 173.156 176.600 -0.759 0.000 0.992 246 K CA -2.078 53.781 56.287 -0.712 0.000 1.018 246 K CB 1.387 33.618 32.500 -0.448 0.000 1.249 246 K HN 0.316 nan 8.250 nan 0.000 0.489 247 P HA 0.275 nan 4.420 nan 0.000 0.281 247 P C -0.988 176.297 177.300 -0.026 0.000 1.249 247 P CA -0.325 62.434 63.100 -0.569 0.000 0.810 247 P CB 0.552 31.913 31.700 -0.566 0.000 1.008 248 F N -1.912 117.985 119.950 -0.089 0.000 2.741 248 F HA 0.731 5.350 4.527 0.155 0.000 0.313 248 F C -1.303 174.543 175.800 0.077 0.000 1.153 248 F CA -1.229 56.858 58.000 0.144 0.000 0.931 248 F CB 1.684 40.782 39.000 0.162 0.000 1.335 248 F HN 0.331 nan 8.300 nan 0.000 0.460 249 E N 0.951 121.331 120.200 0.301 0.000 2.343 249 E HA 0.739 5.181 4.350 0.153 0.000 0.270 249 E C -2.166 174.412 176.600 -0.037 0.000 0.895 249 E CA -1.080 55.238 56.400 -0.138 0.000 0.767 249 E CB 2.974 32.493 29.700 -0.302 0.000 1.248 249 E HN 0.673 nan 8.360 nan 0.000 0.440 250 V N 4.396 124.171 119.914 -0.232 0.000 2.525 250 V HA 0.400 4.612 4.120 0.153 0.000 0.299 250 V C -0.291 175.540 176.094 -0.438 0.000 1.034 250 V CA -0.647 61.416 62.300 -0.396 0.000 0.863 250 V CB 1.355 32.792 31.823 -0.643 0.000 0.999 250 V HN 0.604 nan 8.190 nan 0.000 0.423 251 I N 5.018 125.308 120.570 -0.467 0.000 2.336 251 I HA 0.501 4.763 4.170 0.153 0.000 0.292 251 I C -0.876 174.958 176.117 -0.472 0.000 0.991 251 I CA -0.130 60.990 61.300 -0.299 0.000 1.227 251 I CB 1.124 39.035 38.000 -0.149 0.000 1.366 251 I HN 0.406 nan 8.210 nan 0.000 0.466 252 F N 4.044 124.022 119.950 0.046 0.000 2.469 252 F HA 0.340 4.960 4.527 0.155 0.000 0.332 252 F C 1.277 177.140 175.800 0.104 0.000 1.103 252 F CA -0.541 57.513 58.000 0.090 0.000 0.979 252 F CB 1.544 40.639 39.000 0.158 0.000 1.137 252 F HN 0.475 nan 8.300 nan 0.000 0.463 253 E N 0.353 120.696 120.200 0.238 0.000 2.230 253 E HA -0.028 4.414 4.350 0.153 0.000 0.192 253 E C -0.573 176.120 176.600 0.155 0.000 0.987 253 E CA 0.689 57.181 56.400 0.153 0.000 0.841 253 E CB 0.193 29.954 29.700 0.100 0.000 0.783 253 E HN 0.595 nan 8.360 nan 0.000 0.481 254 D N -0.047 120.482 120.400 0.214 0.000 2.256 254 D HA 0.098 4.829 4.640 0.153 0.000 0.246 254 D C 0.274 176.735 176.300 0.268 0.000 1.042 254 D CA -0.309 53.802 54.000 0.185 0.000 0.841 254 D CB 1.517 42.410 40.800 0.154 0.000 1.223 254 D HN -0.124 nan 8.370 nan 0.000 0.470 255 E N 1.232 121.547 120.200 0.191 0.000 2.097 255 E HA -0.274 4.167 4.350 0.153 0.000 0.196 255 E C 1.653 178.526 176.600 0.455 0.000 1.000 255 E CA 1.167 57.750 56.400 0.305 0.000 0.804 255 E CB 0.008 29.802 29.700 0.157 0.000 0.740 255 E HN 0.535 nan 8.360 nan 0.000 0.454 256 A N 1.392 124.354 122.820 0.238 0.000 2.121 256 A HA -0.174 4.238 4.320 0.153 0.000 0.218 256 A C 1.420 179.056 177.584 0.086 0.000 1.154 256 A CA 1.236 53.358 52.037 0.143 0.000 0.679 256 A CB -0.169 18.884 19.000 0.088 0.000 0.795 256 A HN 0.101 nan 8.150 nan 0.000 0.458 257 D N -0.248 120.231 120.400 0.131 0.000 2.263 257 D HA -0.137 4.594 4.640 0.153 0.000 0.208 257 D C 1.530 177.686 176.300 -0.239 0.000 0.971 257 D CA 0.722 54.721 54.000 -0.002 0.000 0.867 257 D CB -0.348 40.505 40.800 0.088 0.000 0.929 257 D HN 0.447 nan 8.370 nan 0.000 0.492 258 I N 0.597 120.972 120.570 -0.326 0.000 2.300 258 I HA -0.284 3.978 4.170 0.153 0.000 0.252 258 I C 2.026 177.836 176.117 -0.511 0.000 1.119 258 I CA 0.990 61.861 61.300 -0.714 0.000 1.384 258 I CB -0.080 37.386 38.000 -0.890 0.000 1.062 258 I HN -0.161 nan 8.210 nan 0.000 0.426 259 V N 0.460 120.189 119.914 -0.309 0.000 2.261 259 V HA -0.292 3.920 4.120 0.153 0.000 0.246 259 V C 2.397 178.351 176.094 -0.233 0.000 1.047 259 V CA 2.288 64.442 62.300 -0.245 0.000 1.015 259 V CB -0.880 30.857 31.823 -0.144 0.000 0.642 259 V HN 0.413 nan 8.190 nan 0.000 0.446 260 E N 0.043 120.125 120.200 -0.196 0.000 2.152 260 E HA -0.086 4.356 4.350 0.153 0.000 0.192 260 E C 1.970 178.446 176.600 -0.207 0.000 0.983 260 E CA 0.941 57.246 56.400 -0.157 0.000 0.818 260 E CB -0.315 29.334 29.700 -0.086 0.000 0.758 260 E HN 0.574 nan 8.360 nan 0.000 0.467 261 I N 0.114 120.469 120.570 -0.359 0.000 2.142 261 I HA -0.266 3.996 4.170 0.153 0.000 0.240 261 I C 2.059 178.007 176.117 -0.281 0.000 1.078 261 I CA 0.930 61.968 61.300 -0.437 0.000 1.343 261 I CB -0.313 37.214 38.000 -0.790 0.000 1.046 261 I HN 0.008 nan 8.210 nan 0.000 0.405 262 V N 0.694 120.393 119.914 -0.358 0.000 2.407 262 V HA -0.272 3.939 4.120 0.153 0.000 0.248 262 V C 1.963 177.931 176.094 -0.209 0.000 1.055 262 V CA 1.906 64.020 62.300 -0.310 0.000 1.049 262 V CB -0.684 30.881 31.823 -0.429 0.000 0.662 262 V HN 0.402 nan 8.190 nan 0.000 0.455 263 D N 0.301 120.585 120.400 -0.193 0.000 2.183 263 D HA -0.041 4.691 4.640 0.153 0.000 0.203 263 D C 2.145 178.371 176.300 -0.124 0.000 0.969 263 D CA 1.455 55.369 54.000 -0.143 0.000 0.842 263 D CB -0.104 40.619 40.800 -0.128 0.000 0.957 263 D HN 0.462 nan 8.370 nan 0.000 0.484 264 A N 0.437 123.179 122.820 -0.129 0.000 1.970 264 A HA -0.027 4.384 4.320 0.153 0.000 0.216 264 A C 2.063 179.557 177.584 -0.150 0.000 1.170 264 A CA 0.492 52.440 52.037 -0.148 0.000 0.645 264 A CB -0.381 18.521 19.000 -0.163 0.000 0.816 264 A HN 0.214 nan 8.150 nan 0.000 0.447 265 L N 0.024 121.193 121.223 -0.091 0.000 2.072 265 L HA -0.011 4.421 4.340 0.153 0.000 0.205 265 L C 2.331 179.177 176.870 -0.040 0.000 1.079 265 L CA 2.118 56.940 54.840 -0.030 0.000 0.752 265 L CB -0.663 41.409 42.059 0.021 0.000 0.906 265 L HN 0.466 nan 8.230 nan 0.000 0.436 266 R N -0.087 120.372 120.500 -0.068 0.000 2.136 266 R HA -0.207 4.224 4.340 0.153 0.000 0.242 266 R C -0.434 175.842 176.300 -0.041 0.000 1.131 266 R CA 2.583 58.649 56.100 -0.058 0.000 0.937 266 R CB -1.601 28.654 30.300 -0.075 0.000 0.863 266 R HN 0.306 nan 8.270 nan 0.000 0.435 267 P HA -0.146 nan 4.420 nan 0.000 0.216 267 P C 1.115 178.399 177.300 -0.026 0.000 1.150 267 P CA 1.331 64.405 63.100 -0.043 0.000 0.837 267 P CB -0.052 31.612 31.700 -0.060 0.000 0.786 268 L N -1.516 119.691 121.223 -0.027 0.000 2.093 268 L HA -0.140 4.292 4.340 0.153 0.000 0.208 268 L C 2.624 179.520 176.870 0.044 0.000 1.085 268 L CA 1.292 56.137 54.840 0.008 0.000 0.755 268 L CB -0.477 41.594 42.059 0.019 0.000 0.904 268 L HN -0.085 nan 8.230 nan 0.000 0.435 269 R N -0.668 119.854 120.500 0.037 0.000 2.075 269 R HA -0.055 4.377 4.340 0.153 0.000 0.226 269 R C 2.123 178.441 176.300 0.030 0.000 1.114 269 R CA 1.104 57.232 56.100 0.046 0.000 0.972 269 R CB -0.561 29.759 30.300 0.033 0.000 0.869 269 R HN 0.256 nan 8.270 nan 0.000 0.437 270 M N 1.195 120.802 119.600 0.012 0.000 2.149 270 M HA -0.134 4.438 4.480 0.153 0.000 0.261 270 M C 1.867 178.175 176.300 0.013 0.000 1.064 270 M CA 1.809 57.113 55.300 0.006 0.000 1.102 270 M CB -0.101 32.495 32.600 -0.007 0.000 1.369 270 M HN 0.108 nan 8.290 nan 0.000 0.408 271 S N -1.203 114.507 115.700 0.016 0.000 2.593 271 S HA 0.070 4.631 4.470 0.153 0.000 0.217 271 S C 1.100 175.722 174.600 0.037 0.000 0.966 271 S CA 0.462 58.674 58.200 0.020 0.000 0.914 271 S CB -0.683 62.525 63.200 0.013 0.000 0.776 271 S HN 0.761 nan 8.310 nan 0.000 0.523 272 N N -0.228 118.501 118.700 0.048 0.000 2.878 272 N HA -0.205 4.627 4.740 0.153 0.000 0.247 272 N C 0.395 175.962 175.510 0.096 0.000 1.021 272 N CA 1.054 54.146 53.050 0.069 0.000 0.873 272 N CB -1.816 36.706 38.487 0.058 0.000 1.128 272 N HN 0.507 nan 8.380 nan 0.000 0.571 273 T N 0.476 115.084 114.554 0.089 0.000 2.788 273 T HA 0.007 4.449 4.350 0.153 0.000 0.268 273 T C 1.033 175.836 174.700 0.171 0.000 1.044 273 T CA 0.910 63.075 62.100 0.109 0.000 1.139 273 T CB 0.181 69.094 68.868 0.075 0.000 0.867 273 T HN 0.292 nan 8.240 nan 0.000 0.454 274 I N 2.788 123.466 120.570 0.180 0.000 2.359 274 I HA 0.199 4.461 4.170 0.153 0.000 0.284 274 I C -1.680 174.559 176.117 0.203 0.000 1.018 274 I CA -2.160 59.290 61.300 0.250 0.000 1.173 274 I CB 2.514 40.677 38.000 0.271 0.000 1.326 274 I HN -0.035 nan 8.210 nan 0.000 0.462 275 P HA -0.024 nan 4.420 nan 0.000 0.245 275 P C -0.196 177.186 177.300 0.136 0.000 1.203 275 P CA 0.526 63.724 63.100 0.164 0.000 0.792 275 P CB 0.184 31.978 31.700 0.156 0.000 0.997 276 N N -0.160 118.669 118.700 0.215 0.000 2.482 276 N HA 0.058 4.889 4.740 0.153 0.000 0.279 276 N C -0.535 175.047 175.510 0.119 0.000 1.182 276 N CA -0.454 52.698 53.050 0.169 0.000 0.969 276 N CB 0.241 38.917 38.487 0.315 0.000 1.201 276 N HN -0.292 nan 8.380 nan 0.000 0.523 277 S N 0.489 116.231 115.700 0.071 0.000 2.519 277 S HA 0.111 4.672 4.470 0.153 0.000 0.320 277 S C 0.484 175.149 174.600 0.107 0.000 1.179 277 S CA -0.670 57.550 58.200 0.033 0.000 1.173 277 S CB -0.686 62.459 63.200 -0.092 0.000 1.224 277 S HN 0.371 nan 8.310 nan 0.000 0.542 278 V N 4.045 124.013 119.914 0.090 0.000 3.096 278 V HA 0.195 4.407 4.120 0.153 0.000 0.306 278 V C 0.534 176.681 176.094 0.089 0.000 1.088 278 V CA -0.190 62.160 62.300 0.083 0.000 1.129 278 V CB 1.122 32.987 31.823 0.069 0.000 1.014 278 V HN 0.522 nan 8.190 nan 0.000 0.486 279 V N 4.264 124.222 119.914 0.073 0.000 2.656 279 V HA 0.511 4.723 4.120 0.153 0.000 0.307 279 V C -0.426 175.714 176.094 0.076 0.000 1.051 279 V CA -0.413 61.921 62.300 0.056 0.000 0.893 279 V CB 1.961 33.774 31.823 -0.016 0.000 0.999 279 V HN 0.655 nan 8.190 nan 0.000 0.426 280 I N 4.184 124.810 120.570 0.093 0.000 2.495 280 I HA 0.583 4.845 4.170 0.153 0.000 0.277 280 I C 0.283 176.575 176.117 0.292 0.000 1.045 280 I CA -0.415 60.991 61.300 0.176 0.000 1.135 280 I CB 1.502 39.545 38.000 0.072 0.000 1.241 280 I HN 0.645 nan 8.210 nan 0.000 0.469 281 A N 4.522 127.489 122.820 0.245 0.000 2.301 281 A HA 0.632 5.044 4.320 0.153 0.000 0.298 281 A C 0.561 178.310 177.584 0.275 0.000 1.185 281 A CA -0.377 51.741 52.037 0.134 0.000 0.830 281 A CB 0.653 19.660 19.000 0.011 0.000 1.112 281 A HN 0.729 nan 8.150 nan 0.000 0.508 282 S N 2.100 117.871 115.700 0.117 0.000 2.589 282 S HA 0.151 4.712 4.470 0.153 0.000 0.265 282 S C 1.190 175.711 174.600 -0.131 0.000 1.342 282 S CA 0.448 58.469 58.200 -0.298 0.000 1.005 282 S CB 0.249 63.238 63.200 -0.353 0.000 0.909 282 S HN 0.701 nan 8.310 nan 0.000 0.555 283 T N 1.752 116.168 114.554 -0.229 0.000 2.665 283 T HA -0.120 4.321 4.350 0.153 0.000 0.268 283 T C 1.619 176.230 174.700 -0.149 0.000 1.035 283 T CA 1.843 63.863 62.100 -0.135 0.000 1.151 283 T CB -0.610 68.171 68.868 -0.145 0.000 0.862 283 T HN 0.549 nan 8.240 nan 0.000 0.438 284 L N -0.689 120.398 121.223 -0.227 0.000 2.313 284 L HA 0.035 4.467 4.340 0.153 0.000 0.214 284 L C 2.504 179.166 176.870 -0.348 0.000 1.119 284 L CA 0.672 55.232 54.840 -0.465 0.000 0.809 284 L CB -0.399 41.293 42.059 -0.612 0.000 0.933 284 L HN 0.456 nan 8.230 nan 0.000 0.449 285 W N 1.842 122.973 121.300 -0.282 0.000 2.407 285 W HA -0.184 4.567 4.660 0.151 0.000 0.305 285 W C 2.254 178.725 176.519 -0.080 0.000 1.196 285 W CA 1.736 58.986 57.345 -0.158 0.000 1.311 285 W CB 0.005 29.424 29.460 -0.069 0.000 1.135 285 W HN 0.199 nan 8.180 nan 0.000 0.514 286 E N 0.815 121.197 120.200 0.303 0.000 2.058 286 E HA -0.191 4.251 4.350 0.153 0.000 0.194 286 E C 2.309 178.983 176.600 0.124 0.000 0.997 286 E CA 2.598 59.152 56.400 0.255 0.000 0.801 286 E CB -0.710 29.108 29.700 0.196 0.000 0.746 286 E HN 0.105 nan 8.360 nan 0.000 0.450 287 A N 0.149 122.967 122.820 -0.003 0.000 1.883 287 A HA -0.101 4.311 4.320 0.153 0.000 0.217 287 A C 2.515 180.113 177.584 0.023 0.000 1.186 287 A CA 2.009 54.034 52.037 -0.021 0.000 0.624 287 A CB -1.482 17.418 19.000 -0.166 0.000 0.822 287 A HN 0.440 nan 8.150 nan 0.000 0.444 288 G N -0.207 108.532 108.800 -0.102 0.000 2.418 288 G HA2 -0.210 3.841 3.960 0.153 0.000 0.217 288 G HA3 -0.210 3.841 3.960 0.153 0.000 0.217 288 G C 1.959 176.865 174.900 0.011 0.000 1.158 288 G CA 1.851 46.930 45.100 -0.035 0.000 0.771 288 G HN 0.925 nan 8.290 nan 0.000 0.545 289 S N 0.640 116.325 115.700 -0.026 0.000 2.447 289 S HA 0.286 4.847 4.470 0.153 0.000 0.233 289 S C 2.262 176.871 174.600 0.014 0.000 1.006 289 S CA 1.215 59.406 58.200 -0.015 0.000 0.957 289 S CB -0.144 63.146 63.200 0.150 0.000 0.773 289 S HN 0.556 nan 8.310 nan 0.000 0.507 290 A N 0.359 123.222 122.820 0.072 0.000 2.251 290 A HA 0.283 4.695 4.320 0.153 0.000 0.209 290 A C 0.559 178.175 177.584 0.052 0.000 1.187 290 A CA 0.210 52.249 52.037 0.003 0.000 0.823 290 A CB -0.940 18.113 19.000 0.089 0.000 0.846 290 A HN 0.795 nan 8.150 nan 0.000 0.486 291 H N -2.076 117.017 119.070 0.039 0.000 2.941 291 H HA -0.120 4.527 4.556 0.152 0.000 0.279 291 H C -0.583 174.814 175.328 0.115 0.000 1.247 291 H CA 0.083 56.163 56.048 0.053 0.000 1.129 291 H CB -1.987 27.790 29.762 0.026 0.000 1.313 291 H HN 0.425 nan 8.280 nan 0.000 0.384 292 L N 1.431 122.829 121.223 0.293 0.000 2.379 292 L HA 0.455 4.887 4.340 0.153 0.000 0.269 292 L C 1.110 178.233 176.870 0.422 0.000 1.084 292 L CA -0.083 54.963 54.840 0.342 0.000 0.802 292 L CB 1.497 43.785 42.059 0.382 0.000 1.175 292 L HN 0.231 nan 8.230 nan 0.000 0.448 293 T N -2.203 112.538 114.554 0.311 0.000 2.924 293 T HA 0.339 4.781 4.350 0.153 0.000 0.291 293 T C 0.665 175.180 174.700 -0.307 0.000 1.045 293 T CA -0.865 61.266 62.100 0.052 0.000 1.015 293 T CB 2.109 70.946 68.868 -0.051 0.000 1.103 293 T HN 0.619 nan 8.240 nan 0.000 0.496 294 R N 0.891 120.659 120.500 -1.220 0.000 2.091 294 R HA -0.058 4.373 4.340 0.153 0.000 0.238 294 R C 2.429 178.518 176.300 -0.351 0.000 1.136 294 R CA 1.685 57.103 56.100 -1.137 0.000 0.959 294 R CB -0.967 28.530 30.300 -1.338 0.000 0.856 294 R HN 0.842 nan 8.270 nan 0.000 0.437 295 A N 0.555 123.199 122.820 -0.292 0.000 2.076 295 A HA -0.201 4.210 4.320 0.153 0.000 0.220 295 A C 1.850 179.384 177.584 -0.083 0.000 1.160 295 A CA 1.368 53.314 52.037 -0.151 0.000 0.653 295 A CB -0.324 18.593 19.000 -0.139 0.000 0.801 295 A HN 0.533 nan 8.150 nan 0.000 0.455 296 Q N -2.478 117.300 119.800 -0.036 0.000 2.378 296 Q HA -0.059 4.373 4.340 0.153 0.000 0.205 296 Q C 0.853 176.718 176.000 -0.225 0.000 0.954 296 Q CA 1.103 56.852 55.803 -0.089 0.000 0.901 296 Q CB -0.015 28.700 28.738 -0.039 0.000 0.981 296 Q HN 0.894 nan 8.270 nan 0.000 0.483 297 Y N -1.343 118.938 120.300 -0.032 0.000 2.483 297 Y HA 0.248 4.890 4.550 0.154 0.000 0.258 297 Y C 0.580 176.469 175.900 -0.018 0.000 1.083 297 Y CA 0.228 58.331 58.100 0.005 0.000 1.283 297 Y CB 1.622 40.122 38.460 0.067 0.000 1.178 297 Y HN -0.165 nan 8.280 nan 0.000 0.515 298 T N -1.367 113.232 114.554 0.074 0.000 2.843 298 T HA 0.300 4.742 4.350 0.153 0.000 0.337 298 T C -0.174 174.501 174.700 -0.040 0.000 1.754 298 T CA 0.068 62.178 62.100 0.016 0.000 1.052 298 T CB 0.769 69.659 68.868 0.037 0.000 1.588 298 T HN 0.038 nan 8.240 nan 0.000 0.493 299 T N -0.473 114.056 114.554 -0.042 0.000 3.170 299 T HA 0.388 4.830 4.350 0.153 0.000 0.288 299 T C 0.240 174.911 174.700 -0.047 0.000 0.992 299 T CA -0.263 61.803 62.100 -0.056 0.000 0.909 299 T CB 0.321 69.159 68.868 -0.051 0.000 1.133 299 T HN 0.556 nan 8.240 nan 0.000 0.530 300 E N 3.195 123.369 120.200 -0.043 0.000 2.392 300 E HA 0.359 4.800 4.350 0.153 0.000 0.264 300 E C -2.341 174.226 176.600 -0.055 0.000 1.024 300 E CA -1.487 54.885 56.400 -0.047 0.000 0.903 300 E CB 0.284 29.953 29.700 -0.052 0.000 0.963 300 E HN 0.198 nan 8.360 nan 0.000 0.432 301 P HA 0.268 nan 4.420 nan 0.000 0.274 301 P C -0.170 177.094 177.300 -0.059 0.000 1.260 301 P CA 0.458 63.535 63.100 -0.038 0.000 0.793 301 P CB 0.455 32.140 31.700 -0.024 0.000 1.048 302 G N -0.541 108.245 108.800 -0.022 0.000 2.698 302 G HA2 -0.147 3.905 3.960 0.153 0.000 0.233 302 G HA3 -0.147 3.905 3.960 0.153 0.000 0.233 302 G C -0.311 174.575 174.900 -0.024 0.000 1.352 302 G CA -0.124 44.966 45.100 -0.016 0.000 0.879 302 G HN 1.000 nan 8.290 nan 0.000 0.567 303 H N -0.685 118.370 119.070 -0.025 0.000 2.745 303 H HA 0.441 5.089 4.556 0.154 0.000 0.373 303 H C 0.391 175.708 175.328 -0.018 0.000 1.226 303 H CA 0.626 56.655 56.048 -0.031 0.000 1.435 303 H CB -0.159 29.433 29.762 -0.282 0.000 1.461 303 H HN 0.508 nan 8.280 nan 0.000 0.616 304 T N 4.381 119.030 114.554 0.159 0.000 2.769 304 T HA 0.131 4.573 4.350 0.153 0.000 0.293 304 T C -2.223 172.542 174.700 0.108 0.000 0.931 304 T CA -0.790 61.394 62.100 0.140 0.000 1.139 304 T CB 0.155 69.228 68.868 0.341 0.000 0.881 304 T HN 0.474 nan 8.240 nan 0.000 0.532 305 P HA 0.013 nan 4.420 nan 0.000 0.264 305 P C 0.789 178.152 177.300 0.105 0.000 1.183 305 P CA -0.078 63.025 63.100 0.006 0.000 0.763 305 P CB 0.492 32.175 31.700 -0.028 0.000 0.807 306 D N 1.385 121.869 120.400 0.141 0.000 2.228 306 D HA -0.150 4.581 4.640 0.153 0.000 0.203 306 D C 1.622 177.974 176.300 0.086 0.000 0.988 306 D CA 1.815 55.891 54.000 0.126 0.000 0.864 306 D CB -0.014 40.863 40.800 0.129 0.000 0.928 306 D HN 0.457 nan 8.370 nan 0.000 0.469 307 S N 0.008 115.753 115.700 0.075 0.000 2.428 307 S HA -0.061 4.501 4.470 0.153 0.000 0.230 307 S C 2.198 176.842 174.600 0.073 0.000 1.014 307 S CA 0.339 58.579 58.200 0.066 0.000 0.957 307 S CB -0.277 62.957 63.200 0.056 0.000 0.784 307 S HN 0.056 nan 8.310 nan 0.000 0.499 308 V N 2.009 121.970 119.914 0.079 0.000 2.453 308 V HA -0.002 4.210 4.120 0.153 0.000 0.247 308 V C 2.367 178.491 176.094 0.049 0.000 1.048 308 V CA 1.343 63.702 62.300 0.098 0.000 1.049 308 V CB -0.686 31.206 31.823 0.115 0.000 0.672 308 V HN 0.483 nan 8.190 nan 0.000 0.457 309 I N -0.076 120.520 120.570 0.042 0.000 2.233 309 I HA -0.211 4.051 4.170 0.153 0.000 0.243 309 I C 2.566 178.684 176.117 0.002 0.000 1.093 309 I CA 1.552 62.852 61.300 0.000 0.000 1.380 309 I CB -0.436 37.580 38.000 0.027 0.000 1.067 309 I HN 0.235 nan 8.210 nan 0.000 0.413 310 K N 0.709 121.128 120.400 0.032 0.000 2.147 310 K HA -0.276 4.136 4.320 0.153 0.000 0.205 310 K C 2.217 178.844 176.600 0.046 0.000 1.049 310 K CA 1.580 57.889 56.287 0.037 0.000 0.936 310 K CB 0.031 32.560 32.500 0.047 0.000 0.722 310 K HN 0.114 nan 8.250 nan 0.000 0.446 311 Q N 0.820 120.657 119.800 0.062 0.000 2.046 311 Q HA -0.070 4.362 4.340 0.153 0.000 0.200 311 Q C 1.940 178.003 176.000 0.105 0.000 0.975 311 Q CA 1.779 57.639 55.803 0.095 0.000 0.836 311 Q CB -0.145 28.675 28.738 0.137 0.000 0.896 311 Q HN 0.317 nan 8.270 nan 0.000 0.428 312 M N -0.193 119.431 119.600 0.040 0.000 2.106 312 M HA -0.282 4.290 4.480 0.153 0.000 0.259 312 M C 2.218 178.534 176.300 0.026 0.000 1.068 312 M CA 2.030 57.310 55.300 -0.034 0.000 1.100 312 M CB -0.311 32.117 32.600 -0.287 0.000 1.351 312 M HN 0.292 nan 8.290 nan 0.000 0.404 313 Q N -0.204 119.604 119.800 0.013 0.000 2.084 313 Q HA -0.220 4.211 4.340 0.153 0.000 0.202 313 Q C 2.061 178.089 176.000 0.048 0.000 0.978 313 Q CA 1.396 57.215 55.803 0.026 0.000 0.844 313 Q CB -0.219 28.530 28.738 0.018 0.000 0.898 313 Q HN 0.259 nan 8.270 nan 0.000 0.426 314 K N 1.096 121.530 120.400 0.056 0.000 2.057 314 K HA -0.158 4.253 4.320 0.153 0.000 0.207 314 K C 1.237 177.880 176.600 0.071 0.000 1.049 314 K CA 1.668 57.991 56.287 0.060 0.000 0.931 314 K CB 0.002 32.539 32.500 0.063 0.000 0.714 314 K HN 0.161 nan 8.250 nan 0.000 0.440 315 D N -1.252 119.207 120.400 0.098 0.000 2.323 315 D HA -0.050 4.681 4.640 0.153 0.000 0.209 315 D C 1.329 177.692 176.300 0.106 0.000 0.973 315 D CA 1.533 55.600 54.000 0.112 0.000 0.874 315 D CB 0.377 41.278 40.800 0.168 0.000 0.930 315 D HN 0.520 nan 8.370 nan 0.000 0.521 316 T N -4.378 110.235 114.554 0.098 0.000 2.964 316 T HA 0.377 4.819 4.350 0.153 0.000 0.249 316 T C 1.707 176.448 174.700 0.069 0.000 1.000 316 T CA 0.770 62.925 62.100 0.092 0.000 0.992 316 T CB 1.130 70.061 68.868 0.104 0.000 1.087 316 T HN 0.144 nan 8.240 nan 0.000 0.489 317 G N 1.817 110.651 108.800 0.057 0.000 2.194 317 G HA2 -0.220 3.832 3.960 0.153 0.000 0.236 317 G HA3 -0.220 3.832 3.960 0.153 0.000 0.236 317 G C 0.124 175.050 174.900 0.043 0.000 0.987 317 G CA 0.075 45.201 45.100 0.043 0.000 0.635 317 G HN 0.582 nan 8.290 nan 0.000 0.520 318 M N 1.047 120.680 119.600 0.054 0.000 2.245 318 M HA 0.465 5.037 4.480 0.153 0.000 0.330 318 M C 1.260 177.585 176.300 0.041 0.000 1.098 318 M CA 0.954 56.289 55.300 0.057 0.000 1.172 318 M CB 0.464 33.099 32.600 0.058 0.000 1.467 318 M HN 0.293 nan 8.290 nan 0.000 0.454 319 G N 0.080 108.911 108.800 0.051 0.000 2.601 319 G HA2 0.587 4.639 3.960 0.153 0.000 0.317 319 G HA3 0.587 4.639 3.960 0.153 0.000 0.317 319 G C 0.521 175.434 174.900 0.022 0.000 1.246 319 G CA -0.240 44.896 45.100 0.061 0.000 1.012 319 G HN 0.839 nan 8.290 nan 0.000 0.494 320 A N -1.211 121.613 122.820 0.006 0.000 1.972 320 A HA 0.142 4.554 4.320 0.153 0.000 0.219 320 A C 0.320 177.618 177.584 -0.477 0.000 1.169 320 A CA 0.663 52.568 52.037 -0.220 0.000 0.635 320 A CB -0.285 18.620 19.000 -0.158 0.000 0.810 320 A HN 0.525 nan 8.150 nan 0.000 0.446 321 W N -0.619 120.785 121.300 0.174 0.000 2.957 321 W HA 0.463 5.215 4.660 0.153 0.000 0.336 321 W C -1.083 175.555 176.519 0.199 0.000 1.087 321 W CA -0.764 56.688 57.345 0.179 0.000 1.235 321 W CB 1.266 30.810 29.460 0.141 0.000 1.399 321 W HN 0.008 nan 8.180 nan 0.000 0.480 322 N N 4.288 123.215 118.700 0.379 0.000 2.524 322 N HA 0.356 5.188 4.740 0.153 0.000 0.261 322 N C -1.526 174.035 175.510 0.084 0.000 0.998 322 N CA -0.613 52.538 53.050 0.168 0.000 0.915 322 N CB 2.360 40.945 38.487 0.162 0.000 1.187 322 N HN 0.403 nan 8.380 nan 0.000 0.507 323 L N 3.015 124.223 121.223 -0.025 0.000 2.289 323 L HA 0.460 4.891 4.340 0.153 0.000 0.285 323 L C -1.353 175.280 176.870 -0.395 0.000 1.049 323 L CA -0.598 54.204 54.840 -0.063 0.000 0.804 323 L CB 0.407 42.529 42.059 0.105 0.000 1.195 323 L HN 0.404 nan 8.230 nan 0.000 0.428 324 Y N 4.227 124.439 120.300 -0.146 0.000 2.376 324 Y HA 0.771 5.412 4.550 0.151 0.000 0.340 324 Y C 0.168 175.849 175.900 -0.364 0.000 0.965 324 Y CA -0.325 57.586 58.100 -0.315 0.000 1.078 324 Y CB 2.067 40.320 38.460 -0.345 0.000 1.193 324 Y HN 0.720 nan 8.280 nan 0.000 0.452 325 A N 1.609 124.105 122.820 -0.540 0.000 2.568 325 A HA 1.009 5.421 4.320 0.153 0.000 0.291 325 A C -1.649 175.524 177.584 -0.685 0.000 1.159 325 A CA -0.287 51.432 52.037 -0.531 0.000 0.679 325 A CB 1.325 20.022 19.000 -0.504 0.000 1.285 325 A HN 1.096 nan 8.150 nan 0.000 0.428 326 A N -0.721 121.958 122.820 -0.235 0.000 2.610 326 A HA 0.733 5.145 4.320 0.153 0.000 0.291 326 A C -1.730 175.888 177.584 0.058 0.000 1.086 326 A CA -0.401 51.535 52.037 -0.168 0.000 0.677 326 A CB 0.687 19.507 19.000 -0.301 0.000 1.278 326 A HN 1.056 nan 8.150 nan 0.000 0.414 327 L N 0.248 121.393 121.223 -0.129 0.000 2.333 327 L HA 0.753 5.184 4.340 0.153 0.000 0.269 327 L C -1.351 175.403 176.870 -0.194 0.000 1.010 327 L CA -0.683 54.184 54.840 0.045 0.000 0.818 327 L CB 1.864 43.993 42.059 0.116 0.000 1.306 327 L HN 0.814 nan 8.230 nan 0.000 0.430 328 Y N -0.071 120.331 120.300 0.170 0.000 2.534 328 Y HA 0.775 5.417 4.550 0.153 0.000 0.345 328 Y C 0.515 176.488 175.900 0.120 0.000 1.031 328 Y CA -0.555 57.649 58.100 0.173 0.000 1.022 328 Y CB 2.513 41.085 38.460 0.188 0.000 1.292 328 Y HN 0.767 nan 8.280 nan 0.000 0.459 329 G N 0.291 109.246 108.800 0.258 0.000 2.278 329 G HA2 0.227 4.279 3.960 0.153 0.000 0.265 329 G HA3 0.227 4.279 3.960 0.153 0.000 0.265 329 G C -0.673 174.294 174.900 0.112 0.000 1.329 329 G CA -0.543 44.655 45.100 0.162 0.000 1.017 329 G HN 0.858 nan 8.290 nan 0.000 0.472 330 T N -1.778 112.826 114.554 0.083 0.000 2.788 330 T HA 0.452 4.893 4.350 0.153 0.000 0.287 330 T C 1.359 176.090 174.700 0.051 0.000 1.007 330 T CA 1.013 63.148 62.100 0.060 0.000 1.005 330 T CB 1.552 70.448 68.868 0.047 0.000 1.012 330 T HN 0.837 nan 8.240 nan 0.000 0.530 331 Q N 0.383 120.205 119.800 0.035 0.000 2.096 331 Q HA -0.143 4.289 4.340 0.153 0.000 0.204 331 Q C 1.993 178.010 176.000 0.029 0.000 0.982 331 Q CA 2.055 57.871 55.803 0.022 0.000 0.850 331 Q CB -0.537 28.209 28.738 0.013 0.000 0.901 331 Q HN 0.853 nan 8.270 nan 0.000 0.422 332 E N -0.071 120.149 120.200 0.034 0.000 2.077 332 E HA -0.183 4.259 4.350 0.153 0.000 0.193 332 E C 2.049 178.679 176.600 0.049 0.000 0.989 332 E CA 1.495 57.918 56.400 0.038 0.000 0.800 332 E CB -0.127 29.592 29.700 0.033 0.000 0.746 332 E HN 0.492 nan 8.360 nan 0.000 0.452 333 Q N -0.079 119.755 119.800 0.056 0.000 2.084 333 Q HA -0.109 4.323 4.340 0.153 0.000 0.202 333 Q C 2.267 178.318 176.000 0.085 0.000 0.978 333 Q CA 1.378 57.224 55.803 0.071 0.000 0.844 333 Q CB -0.082 28.705 28.738 0.081 0.000 0.898 333 Q HN 0.155 nan 8.270 nan 0.000 0.426 334 V N 1.642 121.602 119.914 0.077 0.000 2.343 334 V HA -0.266 3.946 4.120 0.153 0.000 0.247 334 V C 1.540 177.691 176.094 0.095 0.000 1.051 334 V CA 1.991 64.334 62.300 0.072 0.000 1.036 334 V CB -0.504 31.326 31.823 0.012 0.000 0.654 334 V HN 0.341 nan 8.190 nan 0.000 0.451 335 D N -0.043 120.404 120.400 0.079 0.000 2.097 335 D HA -0.131 4.601 4.640 0.153 0.000 0.195 335 D C 2.199 178.579 176.300 0.133 0.000 0.989 335 D CA 1.282 55.351 54.000 0.114 0.000 0.827 335 D CB -0.465 40.378 40.800 0.072 0.000 0.966 335 D HN 0.300 nan 8.370 nan 0.000 0.456 336 V N 1.704 121.672 119.914 0.091 0.000 2.287 336 V HA -0.233 3.979 4.120 0.153 0.000 0.248 336 V C 1.989 178.131 176.094 0.079 0.000 1.053 336 V CA 1.587 63.929 62.300 0.070 0.000 1.027 336 V CB -0.424 31.431 31.823 0.053 0.000 0.646 336 V HN 0.169 nan 8.190 nan 0.000 0.447 337 N N -1.150 117.616 118.700 0.109 0.000 2.270 337 N HA -0.175 4.657 4.740 0.153 0.000 0.181 337 N C 1.544 177.144 175.510 0.149 0.000 1.016 337 N CA 1.286 54.407 53.050 0.118 0.000 0.870 337 N CB -0.343 38.231 38.487 0.146 0.000 0.979 337 N HN 0.722 nan 8.380 nan 0.000 0.431 338 W N 2.181 123.448 121.300 -0.056 0.000 2.363 338 W HA -0.194 4.557 4.660 0.151 0.000 0.296 338 W C 1.908 178.366 176.519 -0.102 0.000 1.212 338 W CA 1.036 58.309 57.345 -0.120 0.000 1.260 338 W CB 0.096 29.485 29.460 -0.118 0.000 1.131 338 W HN -0.011 nan 8.180 nan 0.000 0.530 339 K N 1.004 121.380 120.400 -0.040 0.000 2.057 339 K HA -0.182 4.229 4.320 0.153 0.000 0.207 339 K C 1.810 178.300 176.600 -0.182 0.000 1.049 339 K CA 2.040 58.236 56.287 -0.152 0.000 0.931 339 K CB -1.014 31.459 32.500 -0.044 0.000 0.714 339 K HN 0.252 nan 8.250 nan 0.000 0.440 340 I N -0.152 120.353 120.570 -0.109 0.000 2.226 340 I HA -0.265 3.996 4.170 0.153 0.000 0.245 340 I C 2.052 178.064 176.117 -0.174 0.000 1.100 340 I CA 0.969 62.204 61.300 -0.109 0.000 1.374 340 I CB -0.201 37.770 38.000 -0.049 0.000 1.057 340 I HN -0.044 nan 8.210 nan 0.000 0.413 341 V N 0.905 120.704 119.914 -0.193 0.000 2.270 341 V HA -0.282 3.930 4.120 0.153 0.000 0.245 341 V C 2.728 178.630 176.094 -0.319 0.000 1.043 341 V CA 2.554 64.718 62.300 -0.226 0.000 1.014 341 V CB -1.183 30.537 31.823 -0.172 0.000 0.645 341 V HN 0.634 nan 8.190 nan 0.000 0.447 342 T N -2.256 111.960 114.554 -0.563 0.000 2.833 342 T HA -0.237 4.205 4.350 0.153 0.000 0.269 342 T C 1.551 176.091 174.700 -0.268 0.000 1.054 342 T CA 1.688 63.483 62.100 -0.509 0.000 1.135 342 T CB -0.480 67.912 68.868 -0.792 0.000 0.869 342 T HN 0.380 nan 8.240 nan 0.000 0.466 343 D N 1.005 121.253 120.400 -0.254 0.000 2.117 343 D HA -0.020 4.712 4.640 0.153 0.000 0.197 343 D C 2.313 178.506 176.300 -0.177 0.000 0.987 343 D CA 0.620 54.514 54.000 -0.177 0.000 0.829 343 D CB -0.495 40.216 40.800 -0.149 0.000 0.961 343 D HN 0.302 nan 8.370 nan 0.000 0.460 344 V N 0.485 120.243 119.914 -0.261 0.000 2.295 344 V HA -0.239 3.972 4.120 0.153 0.000 0.246 344 V C 2.081 177.956 176.094 -0.365 0.000 1.049 344 V CA 1.353 63.439 62.300 -0.356 0.000 1.024 344 V CB -0.520 30.983 31.823 -0.533 0.000 0.648 344 V HN 0.096 nan 8.190 nan 0.000 0.447 345 F N 0.320 120.226 119.950 -0.073 0.000 2.325 345 F HA -0.025 4.593 4.527 0.151 0.000 0.299 345 F C 2.270 178.041 175.800 -0.048 0.000 1.090 345 F CA 1.050 59.032 58.000 -0.031 0.000 1.392 345 F CB -0.517 38.455 39.000 -0.047 0.000 1.053 345 F HN 0.076 nan 8.300 nan 0.000 0.521 346 K N 0.280 120.709 120.400 0.047 0.000 2.103 346 K HA -0.164 4.248 4.320 0.153 0.000 0.204 346 K C 2.124 178.724 176.600 -0.000 0.000 1.052 346 K CA 1.065 57.356 56.287 0.007 0.000 0.945 346 K CB -0.156 32.318 32.500 -0.043 0.000 0.722 346 K HN 0.134 nan 8.250 nan 0.000 0.443 347 K N 1.135 121.517 120.400 -0.030 0.000 2.148 347 K HA -0.124 4.288 4.320 0.153 0.000 0.204 347 K C 2.066 178.661 176.600 -0.008 0.000 1.050 347 K CA 0.663 56.931 56.287 -0.033 0.000 0.942 347 K CB 0.028 32.490 32.500 -0.063 0.000 0.724 347 K HN -0.016 nan 8.250 nan 0.000 0.446 348 L N 0.526 121.758 121.223 0.016 0.000 2.083 348 L HA 0.010 4.441 4.340 0.153 0.000 0.209 348 L C 1.234 178.155 176.870 0.085 0.000 1.083 348 L CA 2.273 57.150 54.840 0.061 0.000 0.752 348 L CB -0.441 41.709 42.059 0.152 0.000 0.899 348 L HN 0.532 nan 8.230 nan 0.000 0.433 349 G N -0.796 108.056 108.800 0.086 0.000 2.159 349 G HA2 -0.289 3.762 3.960 0.153 0.000 0.256 349 G HA3 -0.289 3.762 3.960 0.153 0.000 0.256 349 G C 0.374 175.332 174.900 0.097 0.000 0.977 349 G CA 0.582 45.724 45.100 0.070 0.000 0.652 349 G HN 0.466 nan 8.290 nan 0.000 0.531 350 K N -0.698 119.800 120.400 0.164 0.000 2.477 350 K HA 0.658 5.070 4.320 0.153 0.000 0.255 350 K C 0.089 176.772 176.600 0.138 0.000 0.952 350 K CA -0.348 56.057 56.287 0.197 0.000 0.826 350 K CB 2.384 35.084 32.500 0.335 0.000 1.331 350 K HN 1.589 nan 8.250 nan 0.000 0.437 351 G N 1.775 110.467 108.800 -0.180 0.000 3.355 351 G HA2 -0.162 3.890 3.960 0.153 0.000 0.686 351 G HA3 -0.162 3.890 3.960 0.153 0.000 0.686 351 G C -1.145 173.475 174.900 -0.466 0.000 1.097 351 G CA -0.862 43.763 45.100 -0.793 0.000 0.881 351 G HN 0.569 nan 8.290 nan 0.000 0.550 352 R N 2.943 123.171 120.500 -0.453 0.000 2.207 352 R HA 0.557 4.989 4.340 0.153 0.000 0.334 352 R C 0.456 176.601 176.300 -0.259 0.000 1.013 352 R CA -0.879 55.066 56.100 -0.257 0.000 0.858 352 R CB 0.335 30.532 30.300 -0.172 0.000 1.094 352 R HN 0.475 nan 8.270 nan 0.000 0.457 353 I N 4.960 125.424 120.570 -0.176 0.000 2.441 353 I HA 0.128 4.390 4.170 0.153 0.000 0.287 353 I C -0.316 175.808 176.117 0.012 0.000 1.049 353 I CA -0.520 60.729 61.300 -0.085 0.000 1.381 353 I CB 1.598 39.567 38.000 -0.052 0.000 1.409 353 I HN 0.304 nan 8.210 nan 0.000 0.523 354 V N 5.138 125.103 119.914 0.086 0.000 2.444 354 V HA 0.330 4.541 4.120 0.153 0.000 0.294 354 V C 0.316 176.508 176.094 0.164 0.000 1.022 354 V CA -0.642 61.703 62.300 0.075 0.000 0.850 354 V CB 1.717 33.569 31.823 0.048 0.000 0.992 354 V HN 0.879 nan 8.190 nan 0.000 0.426 355 T N 0.919 115.496 114.554 0.039 0.000 2.912 355 T HA 0.298 4.740 4.350 0.153 0.000 0.280 355 T C 0.874 175.416 174.700 -0.264 0.000 0.989 355 T CA -0.292 61.804 62.100 -0.006 0.000 0.995 355 T CB 1.654 70.493 68.868 -0.049 0.000 1.077 355 T HN 0.567 nan 8.240 nan 0.000 0.531 356 Q N 0.088 119.778 119.800 -0.184 0.000 2.124 356 Q HA -0.164 4.268 4.340 0.153 0.000 0.202 356 Q C 2.075 177.898 176.000 -0.295 0.000 0.977 356 Q CA 1.648 57.261 55.803 -0.316 0.000 0.850 356 Q CB -0.056 28.686 28.738 0.007 0.000 0.901 356 Q HN 0.801 nan 8.270 nan 0.000 0.429 357 E N 0.550 120.638 120.200 -0.187 0.000 2.110 357 E HA -0.260 4.182 4.350 0.153 0.000 0.193 357 E C 1.624 178.134 176.600 -0.150 0.000 0.988 357 E CA 1.535 57.854 56.400 -0.135 0.000 0.804 357 E CB -0.391 29.252 29.700 -0.096 0.000 0.745 357 E HN 0.601 nan 8.360 nan 0.000 0.458 358 E N 1.214 121.306 120.200 -0.180 0.000 2.033 358 E HA -0.049 4.393 4.350 0.153 0.000 0.189 358 E C 2.148 178.615 176.600 -0.222 0.000 0.979 358 E CA 0.913 57.217 56.400 -0.160 0.000 0.802 358 E CB -0.108 29.516 29.700 -0.127 0.000 0.763 358 E HN 0.202 nan 8.360 nan 0.000 0.449 359 A N 0.910 123.480 122.820 -0.417 0.000 1.940 359 A HA 0.012 4.424 4.320 0.153 0.000 0.219 359 A C 1.642 179.047 177.584 -0.299 0.000 1.176 359 A CA 1.950 53.682 52.037 -0.508 0.000 0.631 359 A CB -1.331 16.828 19.000 -1.402 0.000 0.814 359 A HN 0.600 nan 8.150 nan 0.000 0.446 360 G N -0.924 107.715 108.800 -0.269 0.000 2.547 360 G HA2 -0.363 3.688 3.960 0.153 0.000 0.271 360 G HA3 -0.363 3.688 3.960 0.153 0.000 0.271 360 G C 0.256 175.130 174.900 -0.043 0.000 1.209 360 G CA 0.666 45.696 45.100 -0.117 0.000 0.959 360 G HN 0.604 nan 8.290 nan 0.000 0.563 361 D N 1.059 121.462 120.400 0.005 0.000 2.395 361 D HA 0.386 5.118 4.640 0.153 0.000 0.226 361 D C 1.517 177.857 176.300 0.067 0.000 1.146 361 D CA 1.088 55.120 54.000 0.053 0.000 0.830 361 D CB -0.284 40.542 40.800 0.043 0.000 0.958 361 D HN 0.732 nan 8.370 nan 0.000 0.501 362 T N -2.190 112.400 114.554 0.059 0.000 2.882 362 T HA 0.312 4.754 4.350 0.153 0.000 0.287 362 T C 0.293 175.077 174.700 0.140 0.000 1.014 362 T CA -0.839 61.307 62.100 0.077 0.000 1.049 362 T CB 1.563 70.464 68.868 0.055 0.000 1.001 362 T HN -0.130 nan 8.240 nan 0.000 0.525 363 Q N 1.479 121.345 119.800 0.110 0.000 2.226 363 Q HA 0.336 4.767 4.340 0.153 0.000 0.256 363 Q C -1.671 174.421 176.000 0.153 0.000 0.962 363 Q CA -2.259 53.620 55.803 0.127 0.000 0.887 363 Q CB 1.699 30.447 28.738 0.016 0.000 1.282 363 Q HN 0.609 nan 8.270 nan 0.000 0.449 364 P HA 0.014 nan 4.420 nan 0.000 0.253 364 P C 0.933 178.276 177.300 0.072 0.000 1.260 364 P CA 0.228 63.472 63.100 0.241 0.000 0.800 364 P CB 0.016 31.900 31.700 0.308 0.000 1.162 365 F N 2.363 122.350 119.950 0.062 0.000 2.126 365 F HA -0.193 4.428 4.527 0.156 0.000 0.299 365 F C 2.413 178.190 175.800 -0.038 0.000 1.096 365 F CA 1.789 59.829 58.000 0.066 0.000 1.255 365 F CB -0.079 39.008 39.000 0.145 0.000 0.997 365 F HN -0.194 nan 8.300 nan 0.000 0.479 366 K N -0.344 120.225 120.400 0.282 0.000 2.009 366 K HA -0.295 4.117 4.320 0.153 0.000 0.210 366 K C 2.285 178.931 176.600 0.077 0.000 1.049 366 K CA 2.146 58.555 56.287 0.202 0.000 0.929 366 K CB -0.807 31.802 32.500 0.183 0.000 0.714 366 K HN 0.545 nan 8.250 nan 0.000 0.440 367 Y N 0.437 120.710 120.300 -0.045 0.000 2.274 367 Y HA -0.078 4.563 4.550 0.151 0.000 0.290 367 Y C 1.833 177.639 175.900 -0.157 0.000 1.145 367 Y CA 0.747 58.802 58.100 -0.076 0.000 1.203 367 Y CB -0.196 38.221 38.460 -0.072 0.000 0.984 367 Y HN -0.045 nan 8.280 nan 0.000 0.533 368 R N 1.227 121.139 120.500 -0.981 0.000 2.066 368 R HA -0.048 4.384 4.340 0.153 0.000 0.232 368 R C 2.633 178.635 176.300 -0.497 0.000 1.131 368 R CA 1.326 56.798 56.100 -1.046 0.000 0.955 368 R CB -1.376 28.045 30.300 -1.464 0.000 0.851 368 R HN 0.560 nan 8.270 nan 0.000 0.432 369 A N 1.390 123.983 122.820 -0.377 0.000 1.940 369 A HA -0.213 4.199 4.320 0.153 0.000 0.219 369 A C 2.178 179.817 177.584 0.091 0.000 1.176 369 A CA 1.419 53.424 52.037 -0.053 0.000 0.631 369 A CB -0.395 18.628 19.000 0.038 0.000 0.814 369 A HN 0.398 nan 8.150 nan 0.000 0.446 370 Q N -0.473 119.337 119.800 0.017 0.000 2.046 370 Q HA -0.043 4.389 4.340 0.153 0.000 0.200 370 Q C 2.106 178.117 176.000 0.019 0.000 0.975 370 Q CA 1.316 57.137 55.803 0.031 0.000 0.836 370 Q CB -0.317 28.464 28.738 0.071 0.000 0.896 370 Q HN 0.666 nan 8.270 nan 0.000 0.428 371 L N 0.083 121.320 121.223 0.023 0.000 2.083 371 L HA -0.161 4.271 4.340 0.153 0.000 0.209 371 L C 2.339 179.211 176.870 0.003 0.000 1.083 371 L CA 0.999 55.892 54.840 0.088 0.000 0.752 371 L CB -0.337 41.745 42.059 0.038 0.000 0.899 371 L HN 0.349 nan 8.230 nan 0.000 0.433 372 M N -0.787 118.819 119.600 0.009 0.000 2.557 372 M HA -0.071 4.501 4.480 0.153 0.000 0.259 372 M C 1.497 177.784 176.300 -0.020 0.000 1.086 372 M CA 1.127 56.501 55.300 0.124 0.000 1.096 372 M CB -0.159 32.594 32.600 0.255 0.000 1.424 372 M HN 0.302 nan 8.290 nan 0.000 0.488 373 S N -1.739 113.773 115.700 -0.314 0.000 2.730 373 S HA 0.415 4.977 4.470 0.153 0.000 0.244 373 S C 1.112 175.528 174.600 -0.306 0.000 1.022 373 S CA 0.063 57.912 58.200 -0.585 0.000 1.014 373 S CB 0.438 62.913 63.200 -1.209 0.000 0.963 373 S HN 0.585 nan 8.310 nan 0.000 0.540 374 G N 0.910 109.519 108.800 -0.318 0.000 2.198 374 G HA2 -0.214 3.838 3.960 0.153 0.000 0.257 374 G HA3 -0.214 3.838 3.960 0.153 0.000 0.257 374 G C -0.139 174.788 174.900 0.045 0.000 1.042 374 G CA 0.107 44.957 45.100 -0.417 0.000 0.791 374 G HN 0.778 nan 8.290 nan 0.000 0.502 375 V N 2.380 122.347 119.914 0.089 0.000 2.370 375 V HA 0.497 4.708 4.120 0.153 0.000 0.283 375 V C -1.250 174.887 176.094 0.072 0.000 1.023 375 V CA -1.584 60.685 62.300 -0.051 0.000 0.857 375 V CB 1.809 33.621 31.823 -0.019 0.000 0.985 375 V HN 0.261 nan 8.190 nan 0.000 0.443 376 P HA 0.320 nan 4.420 nan 0.000 0.274 376 P C -1.085 176.131 177.300 -0.140 0.000 1.231 376 P CA -0.180 62.739 63.100 -0.302 0.000 0.790 376 P CB 1.078 32.468 31.700 -0.517 0.000 0.951 377 N N 0.339 118.991 118.700 -0.080 0.000 3.265 377 N HA 0.196 5.028 4.740 0.153 0.000 0.235 377 N C -0.991 174.524 175.510 0.009 0.000 1.343 377 N CA -0.825 52.216 53.050 -0.015 0.000 0.904 377 N CB 0.148 38.668 38.487 0.056 0.000 1.492 377 N HN 0.141 nan 8.380 nan 0.000 0.504 378 L N 0.435 121.650 121.223 -0.013 0.000 3.110 378 L HA 0.310 4.741 4.340 0.153 0.000 0.266 378 L C 1.651 178.549 176.870 0.046 0.000 1.257 378 L CA -0.227 54.625 54.840 0.020 0.000 1.038 378 L CB 0.188 42.110 42.059 -0.228 0.000 1.395 378 L HN 0.723 nan 8.230 nan 0.000 0.566 379 Q N 1.600 121.368 119.800 -0.055 0.000 2.133 379 Q HA -0.290 4.142 4.340 0.153 0.000 0.208 379 Q C 1.859 177.713 176.000 -0.244 0.000 0.991 379 Q CA 2.084 57.795 55.803 -0.153 0.000 0.867 379 Q CB 0.022 28.511 28.738 -0.414 0.000 0.911 379 Q HN 0.509 nan 8.270 nan 0.000 0.417 380 E N -1.260 118.672 120.200 -0.446 0.000 2.409 380 E HA -0.139 4.303 4.350 0.153 0.000 0.198 380 E C 0.850 177.244 176.600 -0.345 0.000 1.024 380 E CA 0.291 56.446 56.400 -0.409 0.000 0.861 380 E CB -0.179 29.386 29.700 -0.225 0.000 0.788 380 E HN 0.500 nan 8.360 nan 0.000 0.521 381 F N -0.342 119.376 119.950 -0.388 0.000 2.722 381 F HA 0.001 4.621 4.527 0.156 0.000 0.298 381 F C 2.140 177.619 175.800 -0.535 0.000 1.175 381 F CA 0.557 58.212 58.000 -0.575 0.000 1.462 381 F CB 0.019 38.791 39.000 -0.381 0.000 1.111 381 F HN 0.133 nan 8.300 nan 0.000 0.592 382 G N 0.146 108.786 108.800 -0.266 0.000 2.470 382 G HA2 -0.212 3.839 3.960 0.153 0.000 0.220 382 G HA3 -0.212 3.839 3.960 0.153 0.000 0.220 382 G C 1.708 176.482 174.900 -0.210 0.000 1.121 382 G CA 0.420 45.351 45.100 -0.281 0.000 0.766 382 G HN 0.357 nan 8.290 nan 0.000 0.553 383 L N -0.497 120.499 121.223 -0.378 0.000 2.129 383 L HA -0.144 4.288 4.340 0.153 0.000 0.212 383 L C 2.248 179.051 176.870 -0.110 0.000 1.087 383 L CA 0.832 55.455 54.840 -0.362 0.000 0.757 383 L CB -0.435 41.244 42.059 -0.632 0.000 0.896 383 L HN 0.224 nan 8.230 nan 0.000 0.434 384 Y N -0.738 119.452 120.300 -0.183 0.000 2.578 384 Y HA -0.030 4.610 4.550 0.150 0.000 0.297 384 Y C 1.944 177.776 175.900 -0.114 0.000 1.176 384 Y CA -0.023 57.974 58.100 -0.171 0.000 1.315 384 Y CB -0.874 37.474 38.460 -0.187 0.000 1.031 384 Y HN 0.274 nan 8.280 nan 0.000 0.524 385 N N -1.458 117.272 118.700 0.050 0.000 2.254 385 N HA -0.104 4.728 4.740 0.153 0.000 0.190 385 N C 1.711 177.254 175.510 0.055 0.000 1.107 385 N CA 0.015 53.072 53.050 0.012 0.000 0.869 385 N CB -0.443 38.019 38.487 -0.043 0.000 0.983 385 N HN 0.479 nan 8.380 nan 0.000 0.487 386 W N 2.057 123.318 121.300 -0.064 0.000 2.317 386 W HA -0.179 4.574 4.660 0.155 0.000 0.318 386 W C 0.978 177.482 176.519 -0.026 0.000 1.227 386 W CA 1.354 58.674 57.345 -0.042 0.000 1.269 386 W CB 0.163 29.588 29.460 -0.057 0.000 1.155 386 W HN 0.059 nan 8.180 nan 0.000 0.484 387 R N -1.011 119.414 120.500 -0.125 0.000 2.394 387 R HA 0.200 4.632 4.340 0.153 0.000 0.220 387 R C 0.969 177.185 176.300 -0.140 0.000 0.887 387 R CA 0.476 56.449 56.100 -0.213 0.000 1.034 387 R CB 0.597 30.832 30.300 -0.108 0.000 1.179 387 R HN 0.214 nan 8.270 nan 0.000 0.561 388 G N 0.028 108.770 108.800 -0.097 0.000 2.641 388 G HA2 -0.176 3.876 3.960 0.153 0.000 0.254 388 G HA3 -0.176 3.876 3.960 0.153 0.000 0.254 388 G C 0.664 175.465 174.900 -0.165 0.000 1.315 388 G CA -0.002 45.032 45.100 -0.110 0.000 0.907 388 G HN 0.600 nan 8.290 nan 0.000 0.572 389 G N -2.201 106.505 108.800 -0.157 0.000 2.205 389 G HA2 0.347 4.399 3.960 0.153 0.000 0.261 389 G HA3 0.347 4.399 3.960 0.153 0.000 0.261 389 G C 1.838 176.589 174.900 -0.248 0.000 0.980 389 G CA 0.992 45.983 45.100 -0.181 0.000 0.632 389 G HN 3.132 nan 8.290 nan 0.000 0.533 390 G N -1.191 107.430 108.800 -0.298 0.000 2.143 390 G HA2 0.257 4.309 3.960 0.153 0.000 0.249 390 G HA3 0.257 4.309 3.960 0.153 0.000 0.249 390 G C 1.017 175.597 174.900 -0.533 0.000 0.981 390 G CA 0.988 45.871 45.100 -0.362 0.000 0.665 390 G HN 2.148 nan 8.290 nan 0.000 0.528 391 G N -0.500 107.839 108.800 -0.768 0.000 2.347 391 G HA2 0.679 4.731 3.960 0.153 0.000 0.314 391 G HA3 0.679 4.731 3.960 0.153 0.000 0.314 391 G C -0.330 174.038 174.900 -0.887 0.000 1.126 391 G CA 0.638 44.924 45.100 -1.357 0.000 0.929 391 G HN 1.331 nan 8.290 nan 0.000 0.441 392 S N 2.152 117.535 115.700 -0.528 0.000 2.584 392 S HA 0.641 5.202 4.470 0.153 0.000 0.280 392 S C -0.763 173.580 174.600 -0.429 0.000 1.162 392 S CA -0.687 57.234 58.200 -0.464 0.000 0.951 392 S CB 0.852 63.590 63.200 -0.770 0.000 1.108 392 S HN 0.526 nan 8.310 nan 0.000 0.464 393 M N 3.702 123.070 119.600 -0.387 0.000 2.327 393 M HA 0.447 5.019 4.480 0.153 0.000 0.298 393 M C -1.680 174.428 176.300 -0.321 0.000 1.065 393 M CA -0.275 54.773 55.300 -0.420 0.000 0.916 393 M CB 2.111 34.426 32.600 -0.474 0.000 1.630 393 M HN 0.666 nan 8.290 nan 0.000 0.442 394 W N 2.960 124.188 121.300 -0.120 0.000 2.335 394 W HA 0.361 5.117 4.660 0.159 0.000 0.306 394 W C -0.620 176.102 176.519 0.338 0.000 1.216 394 W CA -0.334 57.012 57.345 0.001 0.000 1.237 394 W CB 0.508 29.746 29.460 -0.371 0.000 1.243 394 W HN 0.379 nan 8.180 nan 0.000 0.493 395 F N 4.440 124.636 119.950 0.410 0.000 2.347 395 F HA 0.625 5.263 4.527 0.185 0.000 0.366 395 F C -0.150 175.701 175.800 0.086 0.000 1.107 395 F CA -1.442 56.629 58.000 0.118 0.000 1.058 395 F CB 0.606 39.463 39.000 -0.238 0.000 1.236 395 F HN 0.331 nan 8.300 nan 0.000 0.456 396 A N 8.732 131.379 122.820 -0.289 0.000 2.938 396 A HA 0.498 4.910 4.320 0.153 0.000 0.344 396 A C -2.840 174.600 177.584 -0.240 0.000 1.142 396 A CA -1.482 50.481 52.037 -0.123 0.000 0.841 396 A CB -0.455 18.789 19.000 0.407 0.000 1.083 396 A HN 0.461 nan 8.150 nan 0.000 0.479 397 P HA 0.232 nan 4.420 nan 0.000 0.271 397 P C -0.020 177.232 177.300 -0.081 0.000 1.218 397 P CA 0.140 63.041 63.100 -0.331 0.000 0.780 397 P CB 1.397 32.852 31.700 -0.408 0.000 0.901 398 V N 1.856 121.758 119.914 -0.021 0.000 2.644 398 V HA 0.457 4.669 4.120 0.153 0.000 0.295 398 V C 0.794 176.875 176.094 -0.022 0.000 1.053 398 V CA 0.274 62.543 62.300 -0.051 0.000 0.987 398 V CB 1.120 32.927 31.823 -0.027 0.000 1.006 398 V HN 0.766 nan 8.190 nan 0.000 0.472 399 S N 2.262 117.943 115.700 -0.030 0.000 2.579 399 S HA 0.448 5.010 4.470 0.153 0.000 0.272 399 S C -0.799 173.779 174.600 -0.037 0.000 1.141 399 S CA -0.791 57.382 58.200 -0.045 0.000 0.843 399 S CB 1.776 64.955 63.200 -0.035 0.000 1.122 399 S HN 0.785 nan 8.310 nan 0.000 0.468 400 E N 1.282 121.463 120.200 -0.033 0.000 2.398 400 E HA 0.340 4.782 4.350 0.153 0.000 0.263 400 E C -0.063 176.485 176.600 -0.086 0.000 1.046 400 E CA -0.020 56.356 56.400 -0.040 0.000 0.908 400 E CB 0.729 30.414 29.700 -0.025 0.000 0.963 400 E HN 0.641 nan 8.360 nan 0.000 0.431 401 A N 4.775 127.542 122.820 -0.089 0.000 3.077 401 A HA 0.076 4.488 4.320 0.153 0.000 0.255 401 A C 0.212 177.707 177.584 -0.150 0.000 1.728 401 A CA 0.160 52.116 52.037 -0.134 0.000 1.383 401 A CB -0.328 18.613 19.000 -0.099 0.000 1.097 401 A HN 0.423 nan 8.150 nan 0.000 0.634 402 R N 0.197 120.598 120.500 -0.166 0.000 2.534 402 R HA 0.428 4.860 4.340 0.153 0.000 0.301 402 R C 1.349 177.521 176.300 -0.213 0.000 0.961 402 R CA 0.148 56.156 56.100 -0.153 0.000 0.871 402 R CB 1.270 31.512 30.300 -0.098 0.000 1.170 402 R HN 0.446 nan 8.270 nan 0.000 0.446 403 G N 1.220 109.888 108.800 -0.220 0.000 2.513 403 G HA2 -0.352 3.700 3.960 0.153 0.000 0.219 403 G HA3 -0.352 3.700 3.960 0.153 0.000 0.219 403 G C 1.252 176.020 174.900 -0.219 0.000 1.160 403 G CA 1.351 46.293 45.100 -0.263 0.000 0.767 403 G HN 0.695 nan 8.290 nan 0.000 0.571 404 S N 0.311 115.925 115.700 -0.143 0.000 2.383 404 S HA -0.050 4.512 4.470 0.153 0.000 0.227 404 S C 1.996 176.547 174.600 -0.082 0.000 1.026 404 S CA 1.537 59.679 58.200 -0.096 0.000 0.981 404 S CB -0.186 62.978 63.200 -0.061 0.000 0.818 404 S HN 0.350 nan 8.310 nan 0.000 0.472 405 E N 0.998 121.142 120.200 -0.092 0.000 2.047 405 E HA -0.051 4.391 4.350 0.153 0.000 0.191 405 E C 2.401 178.936 176.600 -0.108 0.000 0.987 405 E CA 1.127 57.489 56.400 -0.063 0.000 0.799 405 E CB -0.821 28.841 29.700 -0.062 0.000 0.752 405 E HN 0.614 nan 8.360 nan 0.000 0.449 406 C N 1.160 120.318 119.300 -0.237 0.000 2.425 406 C HA -0.073 4.479 4.460 0.153 0.000 0.277 406 C C 2.684 177.589 174.990 -0.142 0.000 1.280 406 C CA 0.654 59.453 59.018 -0.364 0.000 1.744 406 C CB -0.617 26.497 27.740 -1.043 0.000 1.989 406 C HN 0.433 nan 8.230 nan 0.000 0.491 407 K N 1.521 121.833 120.400 -0.147 0.000 2.057 407 K HA -0.192 4.220 4.320 0.153 0.000 0.206 407 K C 2.201 178.821 176.600 0.033 0.000 1.050 407 K CA 1.451 57.718 56.287 -0.034 0.000 0.935 407 K CB -0.264 32.202 32.500 -0.057 0.000 0.715 407 K HN 0.479 nan 8.250 nan 0.000 0.439 408 K N 0.679 121.090 120.400 0.017 0.000 2.026 408 K HA -0.192 4.220 4.320 0.153 0.000 0.208 408 K C 2.107 178.747 176.600 0.066 0.000 1.048 408 K CA 1.650 57.958 56.287 0.036 0.000 0.929 408 K CB -0.004 32.526 32.500 0.049 0.000 0.713 408 K HN 0.246 nan 8.250 nan 0.000 0.439 409 Q N -0.200 119.673 119.800 0.121 0.000 2.084 409 Q HA -0.138 4.294 4.340 0.153 0.000 0.202 409 Q C 2.185 178.487 176.000 0.502 0.000 0.978 409 Q CA 1.424 57.404 55.803 0.296 0.000 0.844 409 Q CB -0.154 28.881 28.738 0.494 0.000 0.898 409 Q HN 0.462 nan 8.270 nan 0.000 0.426 410 A N 1.172 124.249 122.820 0.428 0.000 1.902 410 A HA -0.128 4.284 4.320 0.153 0.000 0.217 410 A C 2.296 179.827 177.584 -0.089 0.000 1.181 410 A CA 1.652 53.831 52.037 0.236 0.000 0.623 410 A CB -0.670 18.509 19.000 0.298 0.000 0.818 410 A HN 0.399 nan 8.150 nan 0.000 0.443 411 A N -0.810 122.006 122.820 -0.006 0.000 1.898 411 A HA -0.077 4.334 4.320 0.153 0.000 0.216 411 A C 2.268 179.824 177.584 -0.047 0.000 1.181 411 A CA 1.847 53.846 52.037 -0.062 0.000 0.620 411 A CB -0.489 18.497 19.000 -0.023 0.000 0.819 411 A HN 0.609 nan 8.150 nan 0.000 0.442 412 M N -0.385 119.221 119.600 0.010 0.000 2.132 412 M HA -0.060 4.512 4.480 0.153 0.000 0.263 412 M C 2.209 178.604 176.300 0.159 0.000 1.065 412 M CA 1.600 56.906 55.300 0.010 0.000 1.122 412 M CB -0.191 32.297 32.600 -0.187 0.000 1.365 412 M HN 0.400 nan 8.290 nan 0.000 0.411 413 A N 0.376 123.392 122.820 0.326 0.000 1.855 413 A HA -0.212 4.200 4.320 0.153 0.000 0.215 413 A C 2.144 179.775 177.584 0.079 0.000 1.191 413 A CA 2.042 54.273 52.037 0.324 0.000 0.613 413 A CB -0.798 18.478 19.000 0.459 0.000 0.829 413 A HN 0.575 nan 8.150 nan 0.000 0.442 414 K N -0.395 119.926 120.400 -0.132 0.000 2.074 414 K HA -0.231 4.181 4.320 0.153 0.000 0.209 414 K C 2.351 178.698 176.600 -0.421 0.000 1.048 414 K CA 1.787 57.843 56.287 -0.386 0.000 0.926 414 K CB -0.194 31.984 32.500 -0.537 0.000 0.713 414 K HN 0.485 nan 8.250 nan 0.000 0.444 415 R N 0.198 120.578 120.500 -0.201 0.000 2.073 415 R HA -0.119 4.313 4.340 0.153 0.000 0.234 415 R C 1.985 178.267 176.300 -0.030 0.000 1.134 415 R CA 1.689 57.724 56.100 -0.109 0.000 0.952 415 R CB -0.205 30.065 30.300 -0.049 0.000 0.850 415 R HN 0.063 nan 8.270 nan 0.000 0.433 416 V N 1.285 121.210 119.914 0.018 0.000 2.358 416 V HA -0.203 4.009 4.120 0.153 0.000 0.246 416 V C 2.391 178.580 176.094 0.159 0.000 1.047 416 V CA 1.534 63.887 62.300 0.089 0.000 1.035 416 V CB -0.380 31.494 31.823 0.085 0.000 0.658 416 V HN 0.314 nan 8.190 nan 0.000 0.452 417 L N -0.719 120.569 121.223 0.110 0.000 2.017 417 L HA -0.207 4.224 4.340 0.153 0.000 0.208 417 L C 2.530 179.568 176.870 0.280 0.000 1.073 417 L CA 1.921 56.875 54.840 0.190 0.000 0.745 417 L CB -0.765 41.403 42.059 0.181 0.000 0.894 417 L HN 0.430 nan 8.230 nan 0.000 0.432 418 H N -0.578 118.510 119.070 0.030 0.000 2.387 418 H HA -0.202 4.447 4.556 0.155 0.000 0.299 418 H C 2.249 177.590 175.328 0.021 0.000 1.090 418 H CA 1.116 57.135 56.048 -0.049 0.000 1.332 418 H CB 0.129 29.680 29.762 -0.351 0.000 1.386 418 H HN 0.263 nan 8.280 nan 0.000 0.516 419 K N 1.021 121.471 120.400 0.083 0.000 2.113 419 K HA -0.201 4.211 4.320 0.153 0.000 0.208 419 K C 0.665 177.125 176.600 -0.233 0.000 1.047 419 K CA 1.535 57.748 56.287 -0.123 0.000 0.928 419 K CB -0.033 32.304 32.500 -0.273 0.000 0.716 419 K HN 0.321 nan 8.250 nan 0.000 0.446 420 Y N -0.108 120.247 120.300 0.093 0.000 2.493 420 Y HA 0.244 4.886 4.550 0.153 0.000 0.275 420 Y C 1.152 177.112 175.900 0.099 0.000 1.183 420 Y CA 0.321 58.466 58.100 0.075 0.000 1.258 420 Y CB 0.786 39.272 38.460 0.043 0.000 1.108 420 Y HN 0.369 nan 8.280 nan 0.000 0.521 421 G N 0.500 109.440 108.800 0.232 0.000 2.153 421 G HA2 -0.271 3.781 3.960 0.153 0.000 0.252 421 G HA3 -0.271 3.781 3.960 0.153 0.000 0.252 421 G C -0.115 174.932 174.900 0.246 0.000 0.994 421 G CA 0.281 45.511 45.100 0.216 0.000 0.698 421 G HN 0.302 nan 8.290 nan 0.000 0.521 422 L N -0.529 120.872 121.223 0.297 0.000 2.304 422 L HA 0.659 5.090 4.340 0.153 0.000 0.268 422 L C -0.241 176.861 176.870 0.387 0.000 1.010 422 L CA -1.317 53.703 54.840 0.300 0.000 0.813 422 L CB 1.103 43.310 42.059 0.247 0.000 1.315 422 L HN -0.091 nan 8.230 nan 0.000 0.445 423 D N -0.680 119.940 120.400 0.366 0.000 2.229 423 D HA 0.182 4.914 4.640 0.153 0.000 0.249 423 D C -1.005 175.479 176.300 0.306 0.000 1.027 423 D CA -0.125 54.109 54.000 0.390 0.000 0.923 423 D CB 1.517 42.547 40.800 0.384 0.000 1.174 423 D HN 0.309 nan 8.370 nan 0.000 0.443 424 Y N 1.254 121.660 120.300 0.177 0.000 2.556 424 Y HA 0.353 4.993 4.550 0.150 0.000 0.352 424 Y C -0.915 175.034 175.900 0.082 0.000 1.006 424 Y CA -0.263 57.899 58.100 0.103 0.000 1.277 424 Y CB 0.320 38.812 38.460 0.054 0.000 1.136 424 Y HN -0.026 nan 8.280 nan 0.000 0.523 425 V N 6.810 126.577 119.914 -0.244 0.000 2.325 425 V HA 0.817 5.029 4.120 0.153 0.000 0.280 425 V C -0.309 175.757 176.094 -0.048 0.000 1.016 425 V CA -0.208 61.987 62.300 -0.175 0.000 0.818 425 V CB 0.474 32.208 31.823 -0.149 0.000 1.019 425 V HN 0.890 nan 8.190 nan 0.000 0.434 426 A N 4.658 127.415 122.820 -0.105 0.000 2.588 426 A HA 1.037 5.449 4.320 0.153 0.000 0.290 426 A C -1.009 176.481 177.584 -0.156 0.000 1.136 426 A CA -0.637 51.381 52.037 -0.032 0.000 0.681 426 A CB 2.239 20.976 19.000 -0.438 0.000 1.282 426 A HN 0.882 nan 8.150 nan 0.000 0.421 427 E N -0.417 119.535 120.200 -0.413 0.000 2.375 427 E HA 0.626 5.068 4.350 0.153 0.000 0.280 427 E C -1.974 174.393 176.600 -0.387 0.000 0.972 427 E CA -0.676 55.447 56.400 -0.461 0.000 0.782 427 E CB 1.248 30.320 29.700 -1.046 0.000 1.229 427 E HN 0.333 nan 8.360 nan 0.000 0.439 428 F N 1.788 121.685 119.950 -0.088 0.000 2.404 428 F HA 0.436 5.050 4.527 0.144 0.000 0.354 428 F C 0.056 175.804 175.800 -0.088 0.000 1.122 428 F CA -0.702 57.240 58.000 -0.097 0.000 1.080 428 F CB 1.157 40.035 39.000 -0.203 0.000 1.131 428 F HN 0.339 nan 8.300 nan 0.000 0.471 429 I N 4.933 125.553 120.570 0.084 0.000 2.297 429 I HA 0.223 4.485 4.170 0.153 0.000 0.291 429 I C -0.685 175.470 176.117 0.064 0.000 1.033 429 I CA -0.674 60.651 61.300 0.041 0.000 1.253 429 I CB 0.764 38.722 38.000 -0.069 0.000 1.396 429 I HN 0.186 nan 8.210 nan 0.000 0.476 430 V N 6.608 126.553 119.914 0.051 0.000 2.385 430 V HA 0.541 4.753 4.120 0.153 0.000 0.269 430 V C 0.673 176.779 176.094 0.019 0.000 1.043 430 V CA -0.395 61.923 62.300 0.031 0.000 0.906 430 V CB 0.837 32.668 31.823 0.014 0.000 0.995 430 V HN 0.831 nan 8.190 nan 0.000 0.467 431 A N 6.592 129.421 122.820 0.015 0.000 2.263 431 A HA 0.804 5.216 4.320 0.153 0.000 0.318 431 A C -1.688 175.896 177.584 0.001 0.000 1.111 431 A CA -1.696 50.347 52.037 0.009 0.000 0.901 431 A CB 0.721 19.729 19.000 0.014 0.000 1.280 431 A HN 0.596 nan 8.150 nan 0.000 0.503 432 P HA -0.082 nan 4.420 nan 0.000 0.215 432 P C 1.032 178.323 177.300 -0.015 0.000 1.153 432 P CA 1.552 64.650 63.100 -0.002 0.000 0.853 432 P CB 0.159 31.861 31.700 0.003 0.000 0.788 433 R N -1.657 118.834 120.500 -0.015 0.000 2.369 433 R HA 0.156 4.588 4.340 0.153 0.000 0.210 433 R C 0.299 176.580 176.300 -0.031 0.000 0.881 433 R CA 0.187 56.273 56.100 -0.023 0.000 1.031 433 R CB 0.090 30.381 30.300 -0.014 0.000 1.184 433 R HN 0.350 nan 8.270 nan 0.000 0.581 434 D N -0.537 119.845 120.400 -0.029 0.000 2.374 434 D HA 0.336 5.068 4.640 0.153 0.000 0.239 434 D C -0.304 175.979 176.300 -0.028 0.000 0.991 434 D CA -0.641 53.334 54.000 -0.042 0.000 0.960 434 D CB 1.183 41.941 40.800 -0.070 0.000 1.284 434 D HN -0.322 nan 8.370 nan 0.000 0.512 435 M N 1.022 120.604 119.600 -0.029 0.000 2.326 435 M HA 0.254 4.826 4.480 0.153 0.000 0.306 435 M C -1.342 174.964 176.300 0.009 0.000 1.054 435 M CA -0.579 54.751 55.300 0.049 0.000 0.922 435 M CB 1.380 34.059 32.600 0.132 0.000 1.632 435 M HN 0.563 nan 8.290 nan 0.000 0.436 436 H N 1.205 120.233 119.070 -0.069 0.000 2.690 436 H HA 0.209 4.897 4.556 0.220 0.000 0.289 436 H C -0.323 174.987 175.328 -0.030 0.000 1.089 436 H CA 0.163 56.110 56.048 -0.168 0.000 1.299 436 H CB 0.089 29.636 29.762 -0.358 0.000 1.405 436 H HN 0.507 nan 8.280 nan 0.000 0.463 437 H N 4.658 123.703 119.070 -0.040 0.000 2.969 437 H HA 0.237 4.881 4.556 0.145 0.000 0.269 437 H C -0.681 174.551 175.328 -0.160 0.000 1.223 437 H CA -0.795 55.141 56.048 -0.186 0.000 1.400 437 H CB 0.123 29.819 29.762 -0.109 0.000 1.500 437 H HN 0.326 nan 8.280 nan 0.000 0.486 438 V N 8.115 128.026 119.914 -0.005 0.000 2.385 438 V HA 0.144 4.356 4.120 0.153 0.000 0.269 438 V C 0.359 176.558 176.094 0.175 0.000 1.043 438 V CA -0.273 62.072 62.300 0.076 0.000 0.906 438 V CB 0.637 32.492 31.823 0.052 0.000 0.995 438 V HN 0.647 nan 8.190 nan 0.000 0.467 439 I N 3.920 124.633 120.570 0.238 0.000 2.389 439 I HA 0.356 4.618 4.170 0.153 0.000 0.288 439 I C -0.372 176.005 176.117 0.432 0.000 0.999 439 I CA -0.420 61.034 61.300 0.257 0.000 1.129 439 I CB 1.805 39.881 38.000 0.127 0.000 1.288 439 I HN 0.456 nan 8.210 nan 0.000 0.444 440 D N 6.610 127.233 120.400 0.372 0.000 2.380 440 D HA 0.177 4.909 4.640 0.153 0.000 0.230 440 D C -0.467 175.822 176.300 -0.018 0.000 1.154 440 D CA -0.213 53.800 54.000 0.022 0.000 0.859 440 D CB 1.357 42.034 40.800 -0.205 0.000 1.045 440 D HN 0.098 nan 8.370 nan 0.000 0.495 441 V N 6.131 126.043 119.914 -0.003 0.000 2.352 441 V HA 0.159 4.371 4.120 0.153 0.000 0.253 441 V C 0.544 176.679 176.094 0.068 0.000 1.083 441 V CA -0.327 62.019 62.300 0.076 0.000 0.993 441 V CB -0.038 31.875 31.823 0.149 0.000 1.111 441 V HN 0.389 nan 8.190 nan 0.000 0.490 442 L N 7.027 128.308 121.223 0.098 0.000 2.295 442 L HA 0.703 5.134 4.340 0.153 0.000 0.285 442 L C -0.423 176.574 176.870 0.211 0.000 1.035 442 L CA -0.573 54.318 54.840 0.085 0.000 0.806 442 L CB 1.240 43.352 42.059 0.089 0.000 1.214 442 L HN 0.737 nan 8.230 nan 0.000 0.426 443 Y N -0.232 120.046 120.300 -0.037 0.000 2.656 443 Y HA 0.431 5.072 4.550 0.151 0.000 0.334 443 Y C -1.236 174.631 175.900 -0.055 0.000 1.179 443 Y CA -1.895 56.190 58.100 -0.025 0.000 1.050 443 Y CB 0.940 39.385 38.460 -0.024 0.000 1.308 443 Y HN 0.425 nan 8.280 nan 0.000 0.456 444 D N 1.678 122.047 120.400 -0.051 0.000 2.393 444 D HA 0.172 4.904 4.640 0.153 0.000 0.232 444 D C 0.871 177.126 176.300 -0.075 0.000 1.192 444 D CA -0.145 53.776 54.000 -0.132 0.000 0.882 444 D CB 0.813 41.585 40.800 -0.046 0.000 1.038 444 D HN 0.758 nan 8.370 nan 0.000 0.499 445 R N 2.000 122.328 120.500 -0.288 0.000 2.285 445 R HA -0.090 4.342 4.340 0.153 0.000 0.213 445 R C 1.460 177.754 176.300 -0.011 0.000 1.068 445 R CA 1.442 57.492 56.100 -0.084 0.000 1.004 445 R CB 0.080 30.242 30.300 -0.230 0.000 0.873 445 R HN 0.469 nan 8.270 nan 0.000 0.467 446 T N -2.302 112.225 114.554 -0.046 0.000 3.113 446 T HA -0.005 4.437 4.350 0.153 0.000 0.256 446 T C 0.640 175.340 174.700 -0.000 0.000 1.131 446 T CA -0.089 61.995 62.100 -0.027 0.000 1.074 446 T CB -0.101 68.740 68.868 -0.044 0.000 0.944 446 T HN -0.005 nan 8.240 nan 0.000 0.516 447 N N 2.239 120.953 118.700 0.022 0.000 2.485 447 N HA 0.295 5.126 4.740 0.153 0.000 0.243 447 N C -2.242 173.301 175.510 0.054 0.000 0.987 447 N CA -2.362 50.708 53.050 0.034 0.000 0.940 447 N CB 1.970 40.480 38.487 0.038 0.000 1.122 447 N HN -0.042 nan 8.380 nan 0.000 0.509 448 P HA -0.184 nan 4.420 nan 0.000 0.215 448 P C 1.118 178.438 177.300 0.032 0.000 1.157 448 P CA 1.099 64.218 63.100 0.032 0.000 0.874 448 P CB 0.405 32.117 31.700 0.019 0.000 0.790 449 E N 0.199 120.418 120.200 0.032 0.000 2.051 449 E HA -0.247 4.194 4.350 0.153 0.000 0.192 449 E C 2.052 178.678 176.600 0.043 0.000 0.991 449 E CA 1.457 57.877 56.400 0.035 0.000 0.799 449 E CB -0.336 29.384 29.700 0.034 0.000 0.748 449 E HN 0.268 nan 8.360 nan 0.000 0.449 450 E N -0.564 119.672 120.200 0.060 0.000 2.106 450 E HA -0.115 4.326 4.350 0.153 0.000 0.192 450 E C 1.872 178.495 176.600 0.039 0.000 0.984 450 E CA 1.613 58.061 56.400 0.081 0.000 0.806 450 E CB 0.037 29.810 29.700 0.122 0.000 0.750 450 E HN 0.160 nan 8.360 nan 0.000 0.458 451 T N 0.766 115.357 114.554 0.062 0.000 2.746 451 T HA -0.128 4.314 4.350 0.153 0.000 0.267 451 T C 1.635 176.240 174.700 -0.158 0.000 1.039 451 T CA 1.399 63.476 62.100 -0.039 0.000 1.142 451 T CB -0.096 68.835 68.868 0.106 0.000 0.866 451 T HN 0.170 nan 8.240 nan 0.000 0.444 452 K N 0.709 121.071 120.400 -0.064 0.000 2.057 452 K HA -0.008 4.404 4.320 0.153 0.000 0.207 452 K C 2.626 179.167 176.600 -0.099 0.000 1.049 452 K CA 0.972 57.222 56.287 -0.061 0.000 0.931 452 K CB -0.119 32.375 32.500 -0.009 0.000 0.714 452 K HN 0.218 nan 8.250 nan 0.000 0.440 453 R N 0.334 120.794 120.500 -0.067 0.000 2.096 453 R HA -0.093 4.339 4.340 0.153 0.000 0.235 453 R C 2.362 178.484 176.300 -0.297 0.000 1.127 453 R CA 1.260 57.324 56.100 -0.061 0.000 0.968 453 R CB -0.295 30.077 30.300 0.119 0.000 0.861 453 R HN 0.188 nan 8.270 nan 0.000 0.440 454 A N 0.988 123.603 122.820 -0.341 0.000 1.930 454 A HA -0.207 4.204 4.320 0.153 0.000 0.217 454 A C 1.743 179.092 177.584 -0.391 0.000 1.175 454 A CA 1.767 53.511 52.037 -0.488 0.000 0.627 454 A CB -0.399 17.901 19.000 -1.166 0.000 0.815 454 A HN 0.232 nan 8.150 nan 0.000 0.443 455 D N -0.159 120.054 120.400 -0.312 0.000 2.117 455 D HA -0.016 4.716 4.640 0.153 0.000 0.198 455 D C 2.072 178.331 176.300 -0.068 0.000 0.982 455 D CA 1.583 55.528 54.000 -0.092 0.000 0.828 455 D CB -0.214 40.551 40.800 -0.057 0.000 0.967 455 D HN 0.314 nan 8.370 nan 0.000 0.464 456 A N -0.260 122.412 122.820 -0.246 0.000 1.930 456 A HA -0.145 4.267 4.320 0.153 0.000 0.217 456 A C 2.631 179.848 177.584 -0.612 0.000 1.175 456 A CA 1.503 53.339 52.037 -0.335 0.000 0.627 456 A CB -1.259 17.540 19.000 -0.336 0.000 0.815 456 A HN 0.502 nan 8.150 nan 0.000 0.443 457 C N -1.668 117.054 119.300 -0.964 0.000 2.432 457 C HA -0.124 4.428 4.460 0.153 0.000 0.277 457 C C 2.389 177.165 174.990 -0.357 0.000 1.249 457 C CA 1.307 59.876 59.018 -0.749 0.000 1.725 457 C CB -1.537 25.921 27.740 -0.469 0.000 2.028 457 C HN 0.626 nan 8.230 nan 0.000 0.477 458 F N 1.942 121.634 119.950 -0.430 0.000 2.134 458 F HA -0.098 4.517 4.527 0.146 0.000 0.299 458 F C 2.418 177.933 175.800 -0.475 0.000 1.097 458 F CA 2.200 59.891 58.000 -0.515 0.000 1.264 458 F CB -0.769 37.851 39.000 -0.634 0.000 1.001 458 F HN 0.387 nan 8.300 nan 0.000 0.479 459 N N 0.373 119.013 118.700 -0.100 0.000 2.104 459 N HA -0.271 4.561 4.740 0.153 0.000 0.190 459 N C 1.984 177.464 175.510 -0.050 0.000 1.024 459 N CA 1.662 54.743 53.050 0.051 0.000 0.853 459 N CB -0.305 38.305 38.487 0.205 0.000 1.008 459 N HN 0.533 nan 8.380 nan 0.000 0.424 460 E N 0.417 120.566 120.200 -0.084 0.000 2.152 460 E HA -0.080 4.361 4.350 0.153 0.000 0.192 460 E C 2.319 178.863 176.600 -0.094 0.000 0.983 460 E CA 0.379 56.769 56.400 -0.017 0.000 0.818 460 E CB 0.037 29.805 29.700 0.114 0.000 0.758 460 E HN 0.375 nan 8.360 nan 0.000 0.467 461 L N 0.453 121.469 121.223 -0.346 0.000 2.046 461 L HA -0.202 4.230 4.340 0.153 0.000 0.208 461 L C 2.487 179.150 176.870 -0.345 0.000 1.077 461 L CA 0.915 55.385 54.840 -0.616 0.000 0.747 461 L CB -0.306 40.763 42.059 -1.649 0.000 0.896 461 L HN 0.263 nan 8.230 nan 0.000 0.432 462 L N -0.689 120.347 121.223 -0.311 0.000 2.017 462 L HA -0.235 4.197 4.340 0.153 0.000 0.208 462 L C 2.283 179.240 176.870 0.144 0.000 1.073 462 L CA 1.133 56.002 54.840 0.048 0.000 0.745 462 L CB -0.618 41.450 42.059 0.014 0.000 0.894 462 L HN 0.276 nan 8.230 nan 0.000 0.432 463 D N -0.244 120.208 120.400 0.087 0.000 2.084 463 D HA -0.173 4.558 4.640 0.153 0.000 0.194 463 D C 2.220 178.591 176.300 0.119 0.000 0.990 463 D CA 1.081 55.142 54.000 0.100 0.000 0.826 463 D CB -0.111 40.735 40.800 0.078 0.000 0.971 463 D HN 0.226 nan 8.370 nan 0.000 0.453 464 E N -0.135 120.146 120.200 0.136 0.000 2.077 464 E HA -0.124 4.318 4.350 0.153 0.000 0.193 464 E C 2.191 178.882 176.600 0.152 0.000 0.989 464 E CA 0.499 56.973 56.400 0.123 0.000 0.800 464 E CB -0.382 29.391 29.700 0.122 0.000 0.746 464 E HN 0.326 nan 8.360 nan 0.000 0.452 465 F N 1.300 121.337 119.950 0.144 0.000 2.206 465 F HA -0.067 4.550 4.527 0.149 0.000 0.298 465 F C 2.480 178.363 175.800 0.138 0.000 1.090 465 F CA 1.012 59.173 58.000 0.269 0.000 1.323 465 F CB -0.221 39.048 39.000 0.447 0.000 1.028 465 F HN 0.063 nan 8.300 nan 0.000 0.492 466 E N 0.457 120.812 120.200 0.257 0.000 2.153 466 E HA -0.224 4.218 4.350 0.153 0.000 0.194 466 E C 1.969 178.564 176.600 -0.008 0.000 0.988 466 E CA 1.155 57.617 56.400 0.102 0.000 0.811 466 E CB -0.003 29.754 29.700 0.094 0.000 0.746 466 E HN 0.339 nan 8.360 nan 0.000 0.466 467 K N 0.075 120.469 120.400 -0.011 0.000 2.209 467 K HA -0.097 4.315 4.320 0.153 0.000 0.204 467 K C 1.201 177.711 176.600 -0.150 0.000 1.048 467 K CA 0.807 57.057 56.287 -0.061 0.000 0.940 467 K CB 0.171 32.647 32.500 -0.040 0.000 0.729 467 K HN 0.042 nan 8.250 nan 0.000 0.451 468 E N -0.352 119.694 120.200 -0.257 0.000 2.465 468 E HA 0.069 4.510 4.350 0.153 0.000 0.195 468 E C 0.561 176.714 176.600 -0.745 0.000 1.028 468 E CA 0.117 56.223 56.400 -0.491 0.000 0.899 468 E CB 0.837 30.168 29.700 -0.615 0.000 1.032 468 E HN 0.427 nan 8.360 nan 0.000 0.468 469 G N 1.201 109.748 108.800 -0.421 0.000 2.160 469 G HA2 -0.301 3.751 3.960 0.153 0.000 0.244 469 G HA3 -0.301 3.751 3.960 0.153 0.000 0.244 469 G C -0.185 174.598 174.900 -0.194 0.000 1.022 469 G CA 0.110 45.028 45.100 -0.303 0.000 0.741 469 G HN 0.326 nan 8.290 nan 0.000 0.508 470 Y N -0.206 120.131 120.300 0.062 0.000 2.377 470 Y HA 0.665 5.302 4.550 0.145 0.000 0.339 470 Y C 0.532 176.497 175.900 0.109 0.000 1.011 470 Y CA -0.611 57.568 58.100 0.131 0.000 1.093 470 Y CB 2.097 40.751 38.460 0.323 0.000 1.201 470 Y HN 0.493 nan 8.280 nan 0.000 0.455 471 A N 1.762 124.705 122.820 0.205 0.000 2.515 471 A HA 0.774 5.186 4.320 0.153 0.000 0.296 471 A C -0.823 176.833 177.584 0.121 0.000 1.094 471 A CA -0.813 51.278 52.037 0.090 0.000 0.718 471 A CB 1.076 19.951 19.000 -0.209 0.000 1.307 471 A HN 0.672 nan 8.150 nan 0.000 0.408 472 V N -0.511 119.471 119.914 0.114 0.000 2.904 472 V HA 0.455 4.667 4.120 0.153 0.000 0.305 472 V C 0.523 176.752 176.094 0.224 0.000 1.067 472 V CA 0.323 62.666 62.300 0.073 0.000 1.044 472 V CB 0.731 32.530 31.823 -0.039 0.000 1.050 472 V HN 1.301 nan 8.190 nan 0.000 0.475 473 Y N 1.502 121.827 120.300 0.042 0.000 2.482 473 Y HA 0.559 5.094 4.550 -0.025 0.000 0.270 473 Y C 0.788 176.691 175.900 0.004 0.000 1.152 473 Y CA -0.116 57.999 58.100 0.025 0.000 1.292 473 Y CB 0.147 38.587 38.460 -0.032 0.000 1.070 473 Y HN 0.779 nan 8.280 nan 0.000 0.528 474 R N 0.491 120.663 120.500 -0.546 0.000 2.728 474 R HA 0.578 5.010 4.340 0.153 0.000 0.259 474 R C -2.617 173.612 176.300 -0.118 0.000 1.057 474 R CA -0.612 55.099 56.100 -0.648 0.000 0.908 474 R CB 1.945 31.339 30.300 -1.511 0.000 1.259 474 R HN 0.044 nan 8.270 nan 0.000 0.472 475 V N 2.506 122.448 119.914 0.046 0.000 3.204 475 V HA 0.370 4.582 4.120 0.153 0.000 0.298 475 V C -1.321 175.041 176.094 0.446 0.000 1.328 475 V CA -0.816 61.733 62.300 0.415 0.000 1.035 475 V CB 2.438 34.499 31.823 0.398 0.000 1.095 475 V HN 1.030 nan 8.190 nan 0.000 0.442 476 N N 1.318 120.287 118.700 0.449 0.000 2.381 476 N HA 0.078 4.909 4.740 0.153 0.000 0.241 476 N C 1.022 176.651 175.510 0.197 0.000 1.279 476 N CA 0.496 53.713 53.050 0.277 0.000 0.896 476 N CB 0.577 39.103 38.487 0.065 0.000 1.118 476 N HN 0.839 nan 8.380 nan 0.000 0.438 477 T N -2.159 112.441 114.554 0.077 0.000 2.849 477 T HA -0.273 4.169 4.350 0.153 0.000 0.270 477 T C 1.595 176.325 174.700 0.049 0.000 1.066 477 T CA 1.267 63.378 62.100 0.018 0.000 1.130 477 T CB -0.352 68.420 68.868 -0.160 0.000 0.864 477 T HN 0.667 nan 8.240 nan 0.000 0.481 478 R N -0.085 120.417 120.500 0.004 0.000 2.189 478 R HA 0.093 4.525 4.340 0.153 0.000 0.223 478 R C 0.747 176.868 176.300 -0.298 0.000 1.092 478 R CA 0.934 56.978 56.100 -0.093 0.000 0.989 478 R CB -0.192 30.003 30.300 -0.173 0.000 0.876 478 R HN 0.507 nan 8.270 nan 0.000 0.457 479 F N -0.510 119.489 119.950 0.082 0.000 2.683 479 F HA 0.269 4.887 4.527 0.152 0.000 0.306 479 F C 1.567 177.469 175.800 0.169 0.000 1.102 479 F CA -0.467 57.629 58.000 0.160 0.000 1.244 479 F CB 0.589 39.759 39.000 0.283 0.000 1.029 479 F HN -0.077 nan 8.300 nan 0.000 0.545 480 Q N 0.254 120.202 119.800 0.246 0.000 2.170 480 Q HA -0.231 4.200 4.340 0.153 0.000 0.203 480 Q C 1.439 177.542 176.000 0.171 0.000 0.976 480 Q CA 1.952 57.872 55.803 0.195 0.000 0.858 480 Q CB -0.084 28.741 28.738 0.146 0.000 0.907 480 Q HN 0.442 nan 8.270 nan 0.000 0.433 481 D N -0.026 120.465 120.400 0.152 0.000 2.137 481 D HA -0.152 4.580 4.640 0.153 0.000 0.202 481 D C 1.901 178.311 176.300 0.183 0.000 0.970 481 D CA 0.760 54.850 54.000 0.150 0.000 0.837 481 D CB 0.147 41.019 40.800 0.119 0.000 0.981 481 D HN -0.059 nan 8.370 nan 0.000 0.475 482 R N 0.143 120.770 120.500 0.210 0.000 2.091 482 R HA -0.076 4.356 4.340 0.153 0.000 0.238 482 R C 1.935 178.397 176.300 0.270 0.000 1.136 482 R CA 1.431 57.684 56.100 0.254 0.000 0.959 482 R CB -0.881 29.637 30.300 0.364 0.000 0.856 482 R HN 0.158 nan 8.270 nan 0.000 0.437 483 V N 0.873 120.968 119.914 0.302 0.000 2.515 483 V HA -0.120 4.091 4.120 0.153 0.000 0.250 483 V C 2.332 178.610 176.094 0.307 0.000 1.058 483 V CA 1.652 64.133 62.300 0.301 0.000 1.064 483 V CB -0.814 31.191 31.823 0.303 0.000 0.675 483 V HN 0.549 nan 8.190 nan 0.000 0.461 484 A N -0.570 122.385 122.820 0.226 0.000 1.978 484 A HA -0.305 4.107 4.320 0.153 0.000 0.220 484 A C 2.149 179.863 177.584 0.217 0.000 1.170 484 A CA 1.909 54.056 52.037 0.183 0.000 0.636 484 A CB -0.456 18.608 19.000 0.108 0.000 0.810 484 A HN 0.630 nan 8.150 nan 0.000 0.448 485 Q N -0.218 119.704 119.800 0.203 0.000 2.170 485 Q HA -0.115 4.316 4.340 0.153 0.000 0.203 485 Q C 2.267 178.361 176.000 0.157 0.000 0.976 485 Q CA 1.534 57.443 55.803 0.178 0.000 0.858 485 Q CB -0.213 28.628 28.738 0.172 0.000 0.907 485 Q HN 0.658 nan 8.270 nan 0.000 0.433 486 S N -0.060 115.744 115.700 0.174 0.000 2.419 486 S HA -0.131 4.430 4.470 0.153 0.000 0.233 486 S C 0.990 175.520 174.600 -0.116 0.000 1.016 486 S CA 1.029 59.246 58.200 0.028 0.000 0.974 486 S CB -0.134 63.055 63.200 -0.019 0.000 0.786 486 S HN 0.438 nan 8.310 nan 0.000 0.492 487 Y N 1.344 121.675 120.300 0.052 0.000 2.468 487 Y HA 0.393 5.005 4.550 0.104 0.000 0.268 487 Y C 1.369 177.280 175.900 0.020 0.000 1.177 487 Y CA 0.050 58.170 58.100 0.033 0.000 1.265 487 Y CB -0.033 38.440 38.460 0.023 0.000 1.103 487 Y HN 0.304 nan 8.280 nan 0.000 0.522 488 G N 1.070 109.943 108.800 0.122 0.000 2.692 488 G HA2 -0.185 3.867 3.960 0.153 0.000 0.686 488 G HA3 -0.185 3.867 3.960 0.153 0.000 0.686 488 G C -1.884 173.051 174.900 0.059 0.000 1.243 488 G CA -0.559 44.591 45.100 0.084 0.000 0.782 488 G HN 0.065 nan 8.290 nan 0.000 0.625 489 P HA -0.051 nan 4.420 nan 0.000 0.217 489 P C 2.021 179.341 177.300 0.032 0.000 1.151 489 P CA 1.631 64.788 63.100 0.095 0.000 0.828 489 P CB 0.105 31.919 31.700 0.190 0.000 0.788 490 V N 1.419 121.359 119.914 0.042 0.000 2.343 490 V HA -0.231 3.981 4.120 0.153 0.000 0.247 490 V C 2.943 179.039 176.094 0.004 0.000 1.051 490 V CA 2.200 64.518 62.300 0.031 0.000 1.036 490 V CB -1.174 30.669 31.823 0.033 0.000 0.654 490 V HN 0.172 nan 8.190 nan 0.000 0.451 491 K N 0.114 120.514 120.400 0.001 0.000 2.026 491 K HA -0.200 4.211 4.320 0.153 0.000 0.208 491 K C 2.377 178.941 176.600 -0.059 0.000 1.048 491 K CA 1.599 57.880 56.287 -0.009 0.000 0.929 491 K CB -0.164 32.352 32.500 0.026 0.000 0.713 491 K HN 0.352 nan 8.250 nan 0.000 0.439 492 R N 0.572 120.973 120.500 -0.166 0.000 2.096 492 R HA -0.133 4.299 4.340 0.153 0.000 0.235 492 R C 2.476 178.633 176.300 -0.238 0.000 1.127 492 R CA 1.548 57.441 56.100 -0.345 0.000 0.968 492 R CB -0.236 29.492 30.300 -0.954 0.000 0.861 492 R HN 0.247 nan 8.270 nan 0.000 0.440 493 K N 1.015 121.311 120.400 -0.174 0.000 2.026 493 K HA -0.165 4.247 4.320 0.153 0.000 0.208 493 K C 2.096 178.744 176.600 0.080 0.000 1.048 493 K CA 1.105 57.414 56.287 0.037 0.000 0.929 493 K CB -0.117 32.442 32.500 0.098 0.000 0.713 493 K HN 0.025 nan 8.250 nan 0.000 0.439 494 L N 1.969 123.214 121.223 0.036 0.000 2.046 494 L HA -0.148 4.284 4.340 0.153 0.000 0.208 494 L C 1.738 178.630 176.870 0.037 0.000 1.077 494 L CA 1.834 56.689 54.840 0.025 0.000 0.747 494 L CB -0.381 41.678 42.059 0.001 0.000 0.896 494 L HN 0.230 nan 8.230 nan 0.000 0.432 495 E N -1.418 118.818 120.200 0.060 0.000 2.153 495 E HA -0.241 4.201 4.350 0.153 0.000 0.194 495 E C 1.972 178.618 176.600 0.076 0.000 0.988 495 E CA 1.425 57.879 56.400 0.090 0.000 0.811 495 E CB -0.154 29.568 29.700 0.037 0.000 0.746 495 E HN 0.650 nan 8.360 nan 0.000 0.466 496 H N -0.347 118.750 119.070 0.045 0.000 2.470 496 H HA 0.104 4.751 4.556 0.151 0.000 0.289 496 H C 1.867 177.236 175.328 0.068 0.000 1.033 496 H CA 1.048 57.150 56.048 0.090 0.000 1.331 496 H CB -0.015 29.825 29.762 0.130 0.000 1.414 496 H HN 0.171 nan 8.280 nan 0.000 0.545 497 A N 0.674 123.575 122.820 0.134 0.000 1.898 497 A HA -0.102 4.310 4.320 0.153 0.000 0.216 497 A C 2.275 179.846 177.584 -0.022 0.000 1.181 497 A CA 1.296 53.366 52.037 0.055 0.000 0.620 497 A CB -0.632 18.385 19.000 0.029 0.000 0.819 497 A HN 0.343 nan 8.150 nan 0.000 0.442 498 I N -0.681 119.837 120.570 -0.087 0.000 2.226 498 I HA -0.238 4.024 4.170 0.153 0.000 0.245 498 I C 2.516 178.487 176.117 -0.244 0.000 1.100 498 I CA 1.757 62.894 61.300 -0.271 0.000 1.374 498 I CB -0.197 37.486 38.000 -0.527 0.000 1.057 498 I HN 0.266 nan 8.210 nan 0.000 0.413 499 K N 1.541 121.928 120.400 -0.022 0.000 2.032 499 K HA -0.217 4.195 4.320 0.153 0.000 0.209 499 K C 2.205 178.841 176.600 0.060 0.000 1.048 499 K CA 1.658 58.029 56.287 0.140 0.000 0.927 499 K CB -0.330 32.242 32.500 0.121 0.000 0.712 499 K HN 0.047 nan 8.250 nan 0.000 0.441 500 R N -0.598 119.931 120.500 0.048 0.000 2.096 500 R HA -0.075 4.357 4.340 0.153 0.000 0.235 500 R C 2.070 178.376 176.300 0.011 0.000 1.127 500 R CA 1.437 57.564 56.100 0.044 0.000 0.968 500 R CB -0.363 29.971 30.300 0.057 0.000 0.861 500 R HN 0.325 nan 8.270 nan 0.000 0.440 501 A N 0.006 122.810 122.820 -0.027 0.000 1.929 501 A HA -0.088 4.324 4.320 0.153 0.000 0.216 501 A C 2.003 179.558 177.584 -0.048 0.000 1.176 501 A CA 1.536 53.545 52.037 -0.048 0.000 0.628 501 A CB -0.214 18.734 19.000 -0.086 0.000 0.816 501 A HN 0.325 nan 8.150 nan 0.000 0.444 502 V N -3.773 116.106 119.914 -0.058 0.000 3.660 502 V HA 0.286 4.498 4.120 0.153 0.000 0.276 502 V C 0.226 176.346 176.094 0.043 0.000 1.317 502 V CA 1.111 63.398 62.300 -0.022 0.000 1.097 502 V CB 0.330 32.123 31.823 -0.050 0.000 0.863 502 V HN 0.342 nan 8.190 nan 0.000 0.438 503 D N 0.684 121.116 120.400 0.054 0.000 3.118 503 D HA 0.296 5.028 4.640 0.153 0.000 0.286 503 D C -1.554 174.781 176.300 0.059 0.000 1.255 503 D CA -1.251 52.792 54.000 0.072 0.000 0.748 503 D CB 1.279 42.142 40.800 0.106 0.000 1.332 503 D HN 0.196 nan 8.370 nan 0.000 0.575 504 P HA -0.133 nan 4.420 nan 0.000 0.217 504 P C 0.759 178.086 177.300 0.045 0.000 1.148 504 P CA 0.830 63.954 63.100 0.040 0.000 0.828 504 P CB 0.425 32.141 31.700 0.026 0.000 0.783 505 N N -0.733 117.994 118.700 0.045 0.000 2.398 505 N HA -0.044 4.788 4.740 0.153 0.000 0.188 505 N C 0.452 175.998 175.510 0.061 0.000 1.122 505 N CA 0.226 53.305 53.050 0.047 0.000 0.866 505 N CB -1.095 37.416 38.487 0.040 0.000 0.970 505 N HN 0.047 nan 8.380 nan 0.000 0.462 506 N N 0.573 119.314 118.700 0.068 0.000 2.735 506 N HA -0.181 4.651 4.740 0.153 0.000 0.248 506 N C 0.652 176.211 175.510 0.081 0.000 1.083 506 N CA 0.391 53.486 53.050 0.076 0.000 0.703 506 N CB -1.448 37.086 38.487 0.078 0.000 1.005 506 N HN 0.537 nan 8.380 nan 0.000 0.550 507 I N -3.734 116.886 120.570 0.082 0.000 3.226 507 I HA 0.149 4.410 4.170 0.153 0.000 0.277 507 I C 0.301 176.474 176.117 0.095 0.000 1.243 507 I CA 0.164 61.520 61.300 0.093 0.000 1.459 507 I CB 0.046 38.102 38.000 0.094 0.000 1.093 507 I HN 0.035 nan 8.210 nan 0.000 0.453 508 L N 3.373 124.645 121.223 0.081 0.000 2.268 508 L HA 0.473 4.904 4.340 0.153 0.000 0.289 508 L C 0.929 177.840 176.870 0.068 0.000 1.064 508 L CA -0.561 54.317 54.840 0.064 0.000 0.824 508 L CB 0.815 42.905 42.059 0.052 0.000 1.202 508 L HN 0.378 nan 8.230 nan 0.000 0.433 509 A N 4.612 127.503 122.820 0.117 0.000 2.311 509 A HA -0.143 4.268 4.320 0.153 0.000 0.284 509 A C -2.040 175.661 177.584 0.194 0.000 1.409 509 A CA -0.457 51.722 52.037 0.237 0.000 0.764 509 A CB -1.680 17.419 19.000 0.165 0.000 1.095 509 A HN 0.518 nan 8.150 nan 0.000 0.369 510 P HA 0.333 nan 4.420 nan 0.000 0.267 510 P C 1.159 178.529 177.300 0.117 0.000 1.205 510 P CA 1.496 64.658 63.100 0.104 0.000 0.765 510 P CB 0.895 32.651 31.700 0.093 0.000 0.828 511 G N 2.645 111.506 108.800 0.101 0.000 2.278 511 G HA2 -0.212 3.840 3.960 0.153 0.000 0.210 511 G HA3 -0.212 3.840 3.960 0.153 0.000 0.210 511 G C 0.376 175.349 174.900 0.121 0.000 1.000 511 G CA -0.289 44.872 45.100 0.102 0.000 0.635 511 G HN 0.743 nan 8.290 nan 0.000 0.495 512 R N 1.662 122.261 120.500 0.165 0.000 2.480 512 R HA 0.448 4.879 4.340 0.153 0.000 0.303 512 R C 1.218 177.536 176.300 0.030 0.000 0.985 512 R CA 1.322 57.527 56.100 0.175 0.000 1.051 512 R CB -0.382 29.985 30.300 0.112 0.000 0.935 512 R HN 0.834 nan 8.270 nan 0.000 0.410 513 S N 2.945 118.669 115.700 0.040 0.000 3.473 513 S HA -0.195 4.366 4.470 0.153 0.000 0.339 513 S C 0.959 175.565 174.600 0.011 0.000 1.148 513 S CA 1.289 59.483 58.200 -0.011 0.000 0.969 513 S CB -1.832 61.304 63.200 -0.107 0.000 0.936 513 S HN 1.404 nan 8.310 nan 0.000 0.530 514 G N -0.170 108.669 108.800 0.065 0.000 2.153 514 G HA2 -0.305 3.747 3.960 0.153 0.000 0.252 514 G HA3 -0.305 3.747 3.960 0.153 0.000 0.252 514 G C -0.049 174.933 174.900 0.136 0.000 0.994 514 G CA 0.368 45.538 45.100 0.115 0.000 0.698 514 G HN 0.778 nan 8.290 nan 0.000 0.521 515 I N 1.120 121.687 120.570 -0.004 0.000 2.307 515 I HA 0.469 4.731 4.170 0.153 0.000 0.289 515 I C -0.541 175.528 176.117 -0.080 0.000 1.021 515 I CA -0.532 60.632 61.300 -0.227 0.000 1.224 515 I CB 1.469 39.262 38.000 -0.344 0.000 1.376 515 I HN 0.045 nan 8.210 nan 0.000 0.470 516 D N 6.235 126.689 120.400 0.089 0.000 2.891 516 D HA 0.217 4.949 4.640 0.153 0.000 0.224 516 D C 0.391 176.859 176.300 0.280 0.000 1.321 516 D CA -0.492 53.607 54.000 0.166 0.000 0.929 516 D CB 1.839 42.749 40.800 0.184 0.000 1.551 516 D HN 0.350 nan 8.370 nan 0.000 0.574 517 L N 2.933 124.271 121.223 0.192 0.000 2.450 517 L HA -0.043 4.388 4.340 0.153 0.000 0.224 517 L C 1.479 178.452 176.870 0.172 0.000 1.149 517 L CA 0.717 55.687 54.840 0.216 0.000 0.816 517 L CB -0.300 41.842 42.059 0.137 0.000 0.932 517 L HN 0.380 nan 8.230 nan 0.000 0.449 518 N N -0.760 118.027 118.700 0.144 0.000 2.494 518 N HA -0.042 4.789 4.740 0.153 0.000 0.182 518 N C 0.349 175.909 175.510 0.083 0.000 1.076 518 N CA -0.162 52.944 53.050 0.093 0.000 0.908 518 N CB 0.153 38.682 38.487 0.072 0.000 0.967 518 N HN 0.305 nan 8.380 nan 0.000 0.449 519 N N 1.059 119.845 118.700 0.144 0.000 2.467 519 N HA -0.025 4.806 4.740 0.153 0.000 0.262 519 N C -0.544 174.926 175.510 -0.067 0.000 1.234 519 N CA 0.208 53.298 53.050 0.068 0.000 0.952 519 N CB 0.573 39.196 38.487 0.227 0.000 1.158 519 N HN 0.021 nan 8.380 nan 0.000 0.463 520 D N 0.998 121.225 120.400 -0.287 0.000 2.631 520 D HA 0.253 4.985 4.640 0.153 0.000 0.227 520 D C -1.066 174.889 176.300 -0.576 0.000 1.146 520 D CA 0.035 53.836 54.000 -0.332 0.000 1.009 520 D CB -0.786 39.823 40.800 -0.318 0.000 1.057 520 D HN 0.193 nan 8.370 nan 0.000 0.509 521 F N 0.000 119.842 119.950 -0.180 0.000 2.286 521 F HA 0.000 4.624 4.527 0.161 0.000 0.279 521 F CA 0.000 57.865 58.000 -0.224 0.000 1.383 521 F CB 0.000 38.630 39.000 -0.617 0.000 1.145 521 F HN 0.000 nan 8.300 nan 0.000 0.574