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 2drw_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDLNNAIQGI LDDHVARGVV GVSLALCLPG EETSLYQSGY ADKFNKMPMT DATA SEQUENCE GDHLFRIASC TKSFIATGLH LLVQDGTVDL DEPITRWFPD LPKAAQMPVR DATA SEQUENCE ILLNHRSGLP DFETSMPMIS DKSWTAQEIV DFSFRHGVQK EPWHGMEYSN DATA SEQUENCE TGYVLAGMII AHETGKPYSD HLRSRIFAPL GMKDTWVGTH ETFPIEREAR DATA SEQUENCE GYMHAAXXXX XXXXXXXXAG DPVDGVWDST EWFPLSGANA AGDMVSTPRD DATA SEQUENCE IVKFLNALFD GRILDQKRLW EMKDNIKPAF FPGSNTVANG HGLLLMRYGS DATA SEQUENCE SELKGHLGQI PGHTSIMGRD EETGAALMLI QNSGAGDFES FYLKGVNEPV DATA SEQUENCE DRVLEAIKNS RS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 D N 1.219 121.628 120.400 0.014 0.000 2.363 3 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 3 D C 1.602 177.904 176.300 0.004 0.000 0.994 3 D CA 0.225 54.230 54.000 0.009 0.000 0.890 3 D CB -0.136 40.665 40.800 0.002 0.000 0.906 3 D HN 0.122 nan 8.370 nan 0.000 0.530 4 L N 1.272 122.499 121.223 0.006 0.000 2.109 4 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 4 L C 1.457 178.325 176.870 -0.003 0.000 1.086 4 L CA 1.491 56.325 54.840 -0.009 0.000 0.760 4 L CB -0.487 41.569 42.059 -0.006 0.000 0.910 4 L HN -0.179 nan 8.230 nan 0.000 0.437 5 N N 0.460 119.199 118.700 0.066 0.000 2.104 5 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 5 N C 1.556 177.132 175.510 0.110 0.000 1.024 5 N CA 2.028 55.182 53.050 0.174 0.000 0.853 5 N CB -0.687 37.917 38.487 0.195 0.000 1.008 5 N HN 0.568 nan 8.380 nan 0.000 0.424 6 N N 0.363 119.096 118.700 0.055 0.000 2.216 6 N HA 0.009 4.748 4.740 -0.000 0.000 0.183 6 N C 1.719 177.221 175.510 -0.013 0.000 1.017 6 N CA 0.917 53.986 53.050 0.031 0.000 0.861 6 N CB -0.085 38.416 38.487 0.024 0.000 0.986 6 N HN 0.209 nan 8.380 nan 0.000 0.428 7 A N 1.304 124.102 122.820 -0.036 0.000 1.902 7 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 7 A C 2.138 179.652 177.584 -0.116 0.000 1.181 7 A CA 1.060 53.059 52.037 -0.063 0.000 0.623 7 A CB -0.656 18.308 19.000 -0.059 0.000 0.818 7 A HN 0.185 nan 8.150 nan 0.000 0.443 8 I N -0.991 119.463 120.570 -0.194 0.000 2.179 8 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 8 I C 2.773 178.700 176.117 -0.317 0.000 1.088 8 I CA 1.749 62.829 61.300 -0.367 0.000 1.357 8 I CB -0.270 37.288 38.000 -0.737 0.000 1.051 8 I HN 0.372 nan 8.210 nan 0.000 0.409 9 Q N 1.238 120.923 119.800 -0.192 0.000 2.030 9 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 9 Q C 2.159 178.139 176.000 -0.034 0.000 0.986 9 Q CA 2.320 58.105 55.803 -0.030 0.000 0.843 9 Q CB -0.969 27.820 28.738 0.084 0.000 0.904 9 Q HN 0.488 nan 8.270 nan 0.000 0.420 10 G N 0.505 109.283 108.800 -0.036 0.000 2.513 10 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 10 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 10 G C 1.478 176.360 174.900 -0.031 0.000 1.160 10 G CA 1.239 46.323 45.100 -0.027 0.000 0.767 10 G HN 0.446 nan 8.290 nan 0.000 0.571 11 I N 0.409 120.942 120.570 -0.062 0.000 2.208 11 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 11 I C 2.722 178.823 176.117 -0.025 0.000 1.097 11 I CA 0.779 62.044 61.300 -0.058 0.000 1.363 11 I CB -0.183 37.751 38.000 -0.109 0.000 1.051 11 I HN 0.148 nan 8.210 nan 0.000 0.413 12 L N -0.088 121.110 121.223 -0.041 0.000 2.056 12 L HA -0.190 4.149 4.340 -0.000 0.000 0.207 12 L C 2.166 179.067 176.870 0.053 0.000 1.078 12 L CA 1.104 55.951 54.840 0.012 0.000 0.749 12 L CB -0.829 41.226 42.059 -0.005 0.000 0.901 12 L HN 0.248 nan 8.230 nan 0.000 0.433 13 D N 0.339 120.752 120.400 0.021 0.000 2.104 13 D HA -0.187 4.452 4.640 -0.000 0.000 0.194 13 D C 1.755 178.071 176.300 0.028 0.000 0.994 13 D CA 1.308 55.316 54.000 0.013 0.000 0.830 13 D CB -0.292 40.509 40.800 0.001 0.000 0.959 13 D HN 0.261 nan 8.370 nan 0.000 0.452 14 D N -0.538 119.885 120.400 0.038 0.000 2.123 14 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 14 D C 1.931 178.291 176.300 0.101 0.000 0.992 14 D CA 1.026 55.055 54.000 0.049 0.000 0.833 14 D CB -0.374 40.449 40.800 0.038 0.000 0.954 14 D HN 0.331 nan 8.370 nan 0.000 0.455 15 H N 0.002 119.089 119.070 0.028 0.000 2.357 15 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 15 H C 1.954 177.342 175.328 0.101 0.000 1.082 15 H CA 1.034 57.131 56.048 0.082 0.000 1.342 15 H CB -0.202 29.589 29.762 0.048 0.000 1.389 15 H HN -0.074 nan 8.280 nan 0.000 0.511 16 V N 0.515 120.461 119.914 0.053 0.000 2.407 16 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 16 V C 2.645 178.733 176.094 -0.010 0.000 1.055 16 V CA 1.569 63.861 62.300 -0.013 0.000 1.049 16 V CB -1.168 30.634 31.823 -0.034 0.000 0.662 16 V HN 0.662 nan 8.190 nan 0.000 0.455 17 A N -0.104 122.716 122.820 -0.001 0.000 2.076 17 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 17 A C 2.211 179.794 177.584 -0.002 0.000 1.160 17 A CA 1.398 53.434 52.037 -0.002 0.000 0.653 17 A CB -0.482 18.516 19.000 -0.004 0.000 0.801 17 A HN 0.555 nan 8.150 nan 0.000 0.455 18 R N -1.443 119.056 120.500 -0.002 0.000 2.319 18 R HA 0.197 4.537 4.340 -0.000 0.000 0.204 18 R C 1.252 177.612 176.300 0.099 0.000 0.954 18 R CA 0.542 56.623 56.100 -0.030 0.000 1.066 18 R CB -0.065 30.164 30.300 -0.119 0.000 0.991 18 R HN 0.666 nan 8.270 nan 0.000 0.486 19 G N 0.154 109.040 108.800 0.143 0.000 2.231 19 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.206 19 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.206 19 G C 0.201 175.281 174.900 0.300 0.000 0.996 19 G CA -0.333 44.925 45.100 0.263 0.000 0.645 19 G HN 0.109 nan 8.290 nan 0.000 0.498 20 V N 2.070 122.093 119.914 0.181 0.000 2.540 20 V HA 0.156 4.276 4.120 -0.000 0.000 0.297 20 V C 2.117 178.255 176.094 0.073 0.000 1.024 20 V CA 0.616 62.958 62.300 0.071 0.000 1.105 20 V CB 1.348 33.050 31.823 -0.201 0.000 0.938 20 V HN 0.212 nan 8.190 nan 0.000 0.482 21 V N 4.582 124.568 119.914 0.120 0.000 2.295 21 V HA 0.063 4.183 4.120 -0.000 0.000 0.246 21 V C 1.174 177.289 176.094 0.035 0.000 1.049 21 V CA 2.122 64.449 62.300 0.045 0.000 1.024 21 V CB -0.769 31.047 31.823 -0.010 0.000 0.648 21 V HN 1.069 nan 8.190 nan 0.000 0.447 22 G N -2.089 106.767 108.800 0.093 0.000 2.576 22 G HA2 0.536 4.496 3.960 -0.000 0.000 0.290 22 G HA3 0.536 4.496 3.960 -0.000 0.000 0.290 22 G C -2.115 172.862 174.900 0.129 0.000 1.442 22 G CA 0.234 45.376 45.100 0.071 0.000 0.792 22 G HN 0.275 nan 8.290 nan 0.000 0.491 23 V N -0.630 119.352 119.914 0.114 0.000 2.969 23 V HA 0.841 4.961 4.120 -0.000 0.000 0.304 23 V C -1.137 175.016 176.094 0.097 0.000 1.192 23 V CA -0.257 62.099 62.300 0.093 0.000 0.962 23 V CB 2.050 33.926 31.823 0.088 0.000 1.045 23 V HN 1.374 nan 8.190 nan 0.000 0.428 24 S N 5.539 121.263 115.700 0.040 0.000 2.532 24 S HA 0.842 5.312 4.470 -0.000 0.000 0.299 24 S C -1.418 173.171 174.600 -0.017 0.000 1.105 24 S CA -0.505 57.739 58.200 0.073 0.000 1.018 24 S CB 1.402 64.729 63.200 0.212 0.000 1.021 24 S HN 1.138 nan 8.310 nan 0.000 0.483 25 L N 4.650 125.907 121.223 0.055 0.000 2.386 25 L HA 0.957 5.297 4.340 -0.000 0.000 0.271 25 L C -0.673 176.257 176.870 0.100 0.000 0.993 25 L CA -0.246 54.623 54.840 0.048 0.000 0.819 25 L CB 1.698 43.790 42.059 0.055 0.000 1.294 25 L HN 0.748 nan 8.230 nan 0.000 0.414 26 A N 4.660 127.516 122.820 0.059 0.000 2.342 26 A HA 0.834 5.154 4.320 -0.000 0.000 0.323 26 A C -1.724 175.900 177.584 0.066 0.000 1.125 26 A CA -0.492 51.586 52.037 0.069 0.000 0.785 26 A CB 1.355 20.383 19.000 0.046 0.000 1.221 26 A HN 0.869 nan 8.150 nan 0.000 0.463 27 L N 2.317 123.594 121.223 0.090 0.000 2.470 27 L HA 0.655 4.995 4.340 -0.000 0.000 0.268 27 L C -1.242 175.658 176.870 0.050 0.000 0.964 27 L CA -0.183 54.696 54.840 0.065 0.000 0.839 27 L CB 1.536 43.653 42.059 0.098 0.000 1.276 27 L HN 0.826 nan 8.230 nan 0.000 0.403 28 C N 6.213 125.522 119.300 0.016 0.000 2.345 28 C HA 0.782 5.241 4.460 -0.000 0.000 0.323 28 C C -0.604 174.382 174.990 -0.007 0.000 1.276 28 C CA -0.704 58.319 59.018 0.009 0.000 1.543 28 C CB 0.040 27.783 27.740 0.005 0.000 2.211 28 C HN 0.831 nan 8.230 nan 0.000 0.493 29 L N 6.906 128.128 121.223 -0.001 0.000 2.346 29 L HA 0.528 4.868 4.340 -0.000 0.000 0.274 29 L C -2.188 174.677 176.870 -0.008 0.000 1.007 29 L CA -1.790 53.043 54.840 -0.011 0.000 0.818 29 L CB 1.909 43.966 42.059 -0.004 0.000 1.284 29 L HN 0.431 nan 8.230 nan 0.000 0.424 30 P HA 0.143 nan 4.420 nan 0.000 0.268 30 P C 0.576 177.873 177.300 -0.005 0.000 1.205 30 P CA 0.307 63.401 63.100 -0.009 0.000 0.771 30 P CB 0.780 32.472 31.700 -0.013 0.000 0.858 31 G N 0.578 109.377 108.800 -0.002 0.000 2.160 31 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 31 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 31 G C -0.123 174.778 174.900 0.001 0.000 1.022 31 G CA 0.084 45.184 45.100 -0.000 0.000 0.741 31 G HN 0.650 nan 8.290 nan 0.000 0.508 32 E N -0.678 119.523 120.200 0.002 0.000 2.375 32 E HA 0.359 4.709 4.350 -0.000 0.000 0.280 32 E C -0.874 175.728 176.600 0.004 0.000 0.972 32 E CA -0.897 55.506 56.400 0.004 0.000 0.782 32 E CB 0.983 30.687 29.700 0.008 0.000 1.229 32 E HN 0.068 nan 8.360 nan 0.000 0.439 33 E N 1.355 121.557 120.200 0.002 0.000 2.354 33 E HA 0.142 4.492 4.350 -0.000 0.000 0.269 33 E C -0.591 176.009 176.600 -0.001 0.000 1.036 33 E CA 0.010 56.410 56.400 -0.001 0.000 0.876 33 E CB 0.970 30.666 29.700 -0.007 0.000 1.009 33 E HN 0.422 nan 8.360 nan 0.000 0.416 34 T N 2.343 116.897 114.554 0.001 0.000 2.905 34 T HA 0.082 4.432 4.350 -0.000 0.000 0.299 34 T C 0.233 174.922 174.700 -0.019 0.000 1.024 34 T CA 0.407 62.509 62.100 0.003 0.000 1.151 34 T CB 0.220 69.094 68.868 0.009 0.000 0.987 34 T HN 0.211 nan 8.240 nan 0.000 0.535 35 S N 2.515 118.204 115.700 -0.019 0.000 2.578 35 S HA 0.675 5.145 4.470 -0.000 0.000 0.301 35 S C -0.361 174.153 174.600 -0.144 0.000 1.091 35 S CA -0.898 57.228 58.200 -0.122 0.000 1.032 35 S CB 0.956 64.068 63.200 -0.145 0.000 1.064 35 S HN 0.466 nan 8.310 nan 0.000 0.508 36 L N 2.294 123.340 121.223 -0.295 0.000 2.346 36 L HA 0.642 4.982 4.340 -0.000 0.000 0.274 36 L C -1.569 175.052 176.870 -0.414 0.000 1.007 36 L CA -0.780 53.945 54.840 -0.192 0.000 0.818 36 L CB 1.205 43.213 42.059 -0.085 0.000 1.284 36 L HN 0.670 nan 8.230 nan 0.000 0.424 37 Y N 0.499 120.803 120.300 0.007 0.000 2.457 37 Y HA 0.534 5.084 4.550 -0.000 0.000 0.343 37 Y C -0.610 175.301 175.900 0.019 0.000 0.994 37 Y CA -0.933 57.172 58.100 0.007 0.000 1.031 37 Y CB 2.368 40.823 38.460 -0.009 0.000 1.246 37 Y HN 0.470 nan 8.280 nan 0.000 0.449 38 Q N 0.825 120.727 119.800 0.171 0.000 2.451 38 Q HA 0.817 5.157 4.340 -0.000 0.000 0.281 38 Q C -1.206 174.846 176.000 0.087 0.000 1.099 38 Q CA -1.060 54.819 55.803 0.126 0.000 0.806 38 Q CB 2.733 31.547 28.738 0.126 0.000 1.419 38 Q HN 0.523 nan 8.270 nan 0.000 0.427 39 S N -0.541 115.190 115.700 0.052 0.000 2.556 39 S HA 0.844 5.314 4.470 -0.000 0.000 0.271 39 S C -0.367 174.186 174.600 -0.080 0.000 1.135 39 S CA 0.351 58.544 58.200 -0.011 0.000 0.858 39 S CB 1.161 64.360 63.200 -0.001 0.000 1.114 39 S HN 1.199 nan 8.310 nan 0.000 0.468 40 G N 2.205 110.860 108.800 -0.242 0.000 2.553 40 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.242 40 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.242 40 G C -1.724 172.900 174.900 -0.459 0.000 1.277 40 G CA 0.131 44.940 45.100 -0.486 0.000 0.910 40 G HN 0.885 nan 8.290 nan 0.000 0.576 41 Y N -0.163 120.133 120.300 -0.007 0.000 2.446 41 Y HA 0.697 5.247 4.550 -0.000 0.000 0.345 41 Y C 1.296 177.164 175.900 -0.053 0.000 0.984 41 Y CA 0.009 58.085 58.100 -0.039 0.000 1.058 41 Y CB 1.757 40.165 38.460 -0.088 0.000 1.220 41 Y HN 0.930 nan 8.280 nan 0.000 0.455 42 A N 0.648 123.478 122.820 0.015 0.000 1.970 42 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 42 A C 0.323 177.884 177.584 -0.038 0.000 1.170 42 A CA 1.337 53.230 52.037 -0.241 0.000 0.645 42 A CB -0.014 18.390 19.000 -0.993 0.000 0.816 42 A HN 0.663 nan 8.150 nan 0.000 0.447 43 D N -0.970 119.451 120.400 0.036 0.000 2.505 43 D HA 0.206 4.846 4.640 -0.000 0.000 0.250 43 D C 0.520 176.794 176.300 -0.044 0.000 1.164 43 D CA -0.379 53.675 54.000 0.091 0.000 0.870 43 D CB 1.364 42.199 40.800 0.059 0.000 1.160 43 D HN 0.168 nan 8.370 nan 0.000 0.549 44 K N 2.754 123.051 120.400 -0.171 0.000 2.057 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 44 K C 1.179 177.343 176.600 -0.726 0.000 1.049 44 K CA 1.340 57.225 56.287 -0.669 0.000 0.931 44 K CB 0.063 31.701 32.500 -1.438 0.000 0.714 44 K HN 0.363 nan 8.250 nan 0.000 0.440 45 F N 0.559 120.430 119.950 -0.131 0.000 2.569 45 F HA 0.049 4.576 4.527 -0.000 0.000 0.295 45 F C 1.778 177.501 175.800 -0.128 0.000 1.115 45 F CA 0.075 58.000 58.000 -0.124 0.000 1.450 45 F CB 0.021 38.983 39.000 -0.063 0.000 1.107 45 F HN 0.026 nan 8.300 nan 0.000 0.563 46 N N 0.733 119.435 118.700 0.005 0.000 2.457 46 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 46 N C 0.150 175.558 175.510 -0.169 0.000 1.050 46 N CA 0.458 53.482 53.050 -0.044 0.000 0.906 46 N CB -0.234 38.250 38.487 -0.005 0.000 0.968 46 N HN 0.111 nan 8.380 nan 0.000 0.445 47 K N 0.080 120.251 120.400 -0.382 0.000 3.156 47 K HA -0.217 4.103 4.320 -0.000 0.000 0.266 47 K C -0.139 176.246 176.600 -0.358 0.000 0.966 47 K CA 0.252 56.052 56.287 -0.811 0.000 0.719 47 K CB -1.588 30.431 32.500 -0.801 0.000 1.333 47 K HN 0.373 nan 8.250 nan 0.000 0.468 48 M N 1.570 121.101 119.600 -0.114 0.000 2.146 48 M HA 0.178 4.658 4.480 -0.000 0.000 0.352 48 M C -2.324 174.112 176.300 0.226 0.000 1.343 48 M CA -1.651 53.692 55.300 0.071 0.000 1.115 48 M CB 0.719 33.364 32.600 0.075 0.000 1.657 48 M HN -0.200 nan 8.290 nan 0.000 0.471 49 P HA 0.077 nan 4.420 nan 0.000 0.268 49 P C -0.770 176.658 177.300 0.214 0.000 1.205 49 P CA -0.254 63.010 63.100 0.273 0.000 0.771 49 P CB 0.477 32.293 31.700 0.193 0.000 0.858 50 M N 3.526 123.211 119.600 0.142 0.000 2.238 50 M HA 0.201 4.681 4.480 -0.000 0.000 0.350 50 M C 0.147 176.609 176.300 0.269 0.000 1.321 50 M CA 0.930 56.328 55.300 0.163 0.000 1.097 50 M CB -0.237 32.432 32.600 0.114 0.000 1.713 50 M HN 0.484 nan 8.290 nan 0.000 0.455 51 T N 1.093 115.919 114.554 0.455 0.000 2.883 51 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 51 T C 0.870 175.682 174.700 0.188 0.000 1.041 51 T CA -0.496 61.733 62.100 0.214 0.000 1.007 51 T CB 1.214 70.123 68.868 0.069 0.000 1.220 51 T HN 0.664 nan 8.240 nan 0.000 0.552 52 G N -0.490 108.368 108.800 0.096 0.000 2.679 52 G HA2 0.057 4.017 3.960 -0.000 0.000 0.212 52 G HA3 0.057 4.017 3.960 -0.000 0.000 0.212 52 G C 0.653 175.599 174.900 0.075 0.000 1.137 52 G CA 0.156 45.309 45.100 0.090 0.000 0.787 52 G HN 0.764 nan 8.290 nan 0.000 0.534 53 D N -0.471 119.938 120.400 0.015 0.000 2.392 53 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 53 D C 0.335 176.608 176.300 -0.046 0.000 1.046 53 D CA -0.131 53.852 54.000 -0.029 0.000 0.865 53 D CB 0.027 40.773 40.800 -0.090 0.000 0.969 53 D HN 0.247 nan 8.370 nan 0.000 0.509 54 H N 1.081 120.175 119.070 0.040 0.000 3.001 54 H HA 0.086 4.642 4.556 -0.000 0.000 0.334 54 H C 0.727 176.006 175.328 -0.081 0.000 1.034 54 H CA 0.419 56.431 56.048 -0.060 0.000 1.420 54 H CB 0.852 30.520 29.762 -0.155 0.000 1.405 54 H HN 0.010 nan 8.280 nan 0.000 0.593 55 L N 3.891 125.115 121.223 0.002 0.000 2.399 55 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 55 L C -0.146 176.574 176.870 -0.249 0.000 1.114 55 L CA -0.171 54.683 54.840 0.023 0.000 0.804 55 L CB 0.504 42.636 42.059 0.121 0.000 1.146 55 L HN 0.362 nan 8.230 nan 0.000 0.451 56 F N -0.307 119.633 119.950 -0.015 0.000 2.613 56 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 56 F C -0.009 175.814 175.800 0.039 0.000 1.075 56 F CA -0.946 57.008 58.000 -0.077 0.000 0.945 56 F CB 1.698 40.536 39.000 -0.270 0.000 1.310 56 F HN 0.252 nan 8.300 nan 0.000 0.467 57 R N 2.552 123.342 120.500 0.483 0.000 2.248 57 R HA 0.312 4.652 4.340 -0.000 0.000 0.328 57 R C 0.931 177.353 176.300 0.205 0.000 1.067 57 R CA -0.147 56.089 56.100 0.226 0.000 0.924 57 R CB 0.378 30.783 30.300 0.176 0.000 1.013 57 R HN 0.731 nan 8.270 nan 0.000 0.454 58 I N 0.210 120.834 120.570 0.089 0.000 3.684 58 I HA 0.245 4.415 4.170 -0.000 0.000 0.304 58 I C 0.933 177.071 176.117 0.035 0.000 1.278 58 I CA 0.172 61.503 61.300 0.051 0.000 1.272 58 I CB -0.131 37.882 38.000 0.023 0.000 1.029 58 I HN 0.724 nan 8.210 nan 0.000 0.458 59 A N 1.813 124.662 122.820 0.049 0.000 5.483 59 A HA -0.367 3.953 4.320 -0.000 0.000 0.309 59 A C 1.673 179.248 177.584 -0.015 0.000 1.898 59 A CA 1.677 53.738 52.037 0.039 0.000 0.716 59 A CB -2.269 16.754 19.000 0.038 0.000 1.309 59 A HN 0.464 nan 8.150 nan 0.000 0.380 60 S N -1.110 114.560 115.700 -0.050 0.000 2.537 60 S HA -0.108 4.362 4.470 -0.000 0.000 0.240 60 S C 1.558 175.904 174.600 -0.423 0.000 0.981 60 S CA 1.321 59.421 58.200 -0.166 0.000 0.948 60 S CB -0.960 62.211 63.200 -0.048 0.000 0.759 60 S HN 0.768 nan 8.310 nan 0.000 0.531 61 C N 1.267 120.448 119.300 -0.198 0.000 2.419 61 C HA -0.064 4.396 4.460 -0.000 0.000 0.283 61 C C 2.736 177.718 174.990 -0.013 0.000 1.373 61 C CA 0.800 59.747 59.018 -0.118 0.000 1.781 61 C CB -1.733 26.047 27.740 0.066 0.000 1.886 61 C HN 0.601 nan 8.230 nan 0.000 0.520 62 T N 1.046 115.588 114.554 -0.021 0.000 2.685 62 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 62 T C 1.790 176.500 174.700 0.018 0.000 1.034 62 T CA 1.473 63.602 62.100 0.048 0.000 1.149 62 T CB -0.233 68.635 68.868 -0.001 0.000 0.860 62 T HN 0.645 nan 8.240 nan 0.000 0.449 63 K N 0.878 121.120 120.400 -0.263 0.000 2.113 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 63 K C 2.741 179.285 176.600 -0.093 0.000 1.047 63 K CA 1.560 57.577 56.287 -0.450 0.000 0.928 63 K CB -0.230 31.658 32.500 -1.020 0.000 0.716 63 K HN 0.226 nan 8.250 nan 0.000 0.446 64 S N 0.579 116.253 115.700 -0.043 0.000 2.382 64 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 64 S C 1.709 176.348 174.600 0.064 0.000 1.027 64 S CA 1.195 59.454 58.200 0.098 0.000 0.991 64 S CB -0.287 62.989 63.200 0.128 0.000 0.823 64 S HN 0.196 nan 8.310 nan 0.000 0.469 65 F N 1.437 121.368 119.950 -0.032 0.000 2.134 65 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 65 F C 2.171 177.980 175.800 0.015 0.000 1.097 65 F CA 0.672 58.608 58.000 -0.106 0.000 1.264 65 F CB -0.417 38.472 39.000 -0.186 0.000 1.001 65 F HN 0.165 nan 8.300 nan 0.000 0.479 66 I N 0.148 120.852 120.570 0.223 0.000 2.252 66 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 66 I C 2.677 178.873 176.117 0.131 0.000 1.102 66 I CA 1.456 62.846 61.300 0.149 0.000 1.385 66 I CB -1.748 36.332 38.000 0.134 0.000 1.064 66 I HN 0.092 nan 8.210 nan 0.000 0.414 67 A N 0.640 123.584 122.820 0.207 0.000 1.883 67 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 67 A C 2.430 180.067 177.584 0.088 0.000 1.186 67 A CA 2.662 54.760 52.037 0.102 0.000 0.624 67 A CB -1.169 17.992 19.000 0.270 0.000 0.822 67 A HN 0.420 nan 8.150 nan 0.000 0.444 68 T N -0.187 114.492 114.554 0.208 0.000 2.684 68 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 68 T C 2.001 176.808 174.700 0.178 0.000 1.036 68 T CA 1.626 63.864 62.100 0.230 0.000 1.148 68 T CB -0.854 68.165 68.868 0.252 0.000 0.863 68 T HN 0.623 nan 8.240 nan 0.000 0.436 69 G N 1.387 110.281 108.800 0.157 0.000 2.469 69 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 69 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 69 G C 1.517 176.582 174.900 0.274 0.000 1.150 69 G CA 0.938 46.184 45.100 0.243 0.000 0.763 69 G HN 0.398 nan 8.290 nan 0.000 0.561 70 L N 0.005 121.261 121.223 0.054 0.000 2.056 70 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 70 L C 2.632 179.470 176.870 -0.053 0.000 1.078 70 L CA 1.669 56.458 54.840 -0.086 0.000 0.749 70 L CB -0.779 41.136 42.059 -0.241 0.000 0.901 70 L HN 0.270 nan 8.230 nan 0.000 0.433 71 H N -0.486 118.620 119.070 0.061 0.000 2.422 71 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 71 H C 2.352 177.722 175.328 0.070 0.000 1.098 71 H CA 1.843 57.924 56.048 0.054 0.000 1.315 71 H CB -0.333 29.458 29.762 0.048 0.000 1.382 71 H HN 0.341 nan 8.280 nan 0.000 0.523 72 L N 0.163 121.514 121.223 0.212 0.000 2.042 72 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 72 L C 2.609 179.575 176.870 0.160 0.000 1.076 72 L CA 0.829 55.775 54.840 0.177 0.000 0.749 72 L CB -0.400 41.769 42.059 0.184 0.000 0.893 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 L N -1.366 119.944 121.223 0.145 0.000 2.093 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 73 L C 2.522 179.441 176.870 0.081 0.000 1.085 73 L CA 0.675 55.561 54.840 0.076 0.000 0.755 73 L CB -0.576 41.478 42.059 -0.008 0.000 0.904 73 L HN 0.069 nan 8.230 nan 0.000 0.435 74 V N 0.716 120.685 119.914 0.092 0.000 2.255 74 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 74 V C 2.594 178.743 176.094 0.093 0.000 1.051 74 V CA 2.391 64.752 62.300 0.103 0.000 1.018 74 V CB -0.800 31.106 31.823 0.140 0.000 0.641 74 V HN 0.681 nan 8.190 nan 0.000 0.445 75 Q N -0.608 119.250 119.800 0.096 0.000 2.297 75 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 75 Q C 1.469 177.506 176.000 0.061 0.000 0.962 75 Q CA 1.691 57.537 55.803 0.072 0.000 0.879 75 Q CB -0.354 28.423 28.738 0.065 0.000 0.947 75 Q HN 0.500 nan 8.270 nan 0.000 0.462 76 D N 0.755 121.197 120.400 0.070 0.000 2.224 76 D HA 0.017 4.656 4.640 -0.000 0.000 0.205 76 D C 1.105 177.437 176.300 0.053 0.000 0.965 76 D CA 1.652 55.689 54.000 0.061 0.000 0.852 76 D CB 0.200 41.042 40.800 0.071 0.000 0.947 76 D HN 0.578 nan 8.370 nan 0.000 0.494 77 G N -0.673 108.162 108.800 0.059 0.000 2.184 77 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 77 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 77 G C 1.147 176.084 174.900 0.061 0.000 0.995 77 G CA 0.785 45.917 45.100 0.054 0.000 0.651 77 G HN 0.385 nan 8.290 nan 0.000 0.511 78 T N -2.129 112.469 114.554 0.074 0.000 3.057 78 T HA 0.556 4.906 4.350 -0.000 0.000 0.254 78 T C 0.661 175.449 174.700 0.146 0.000 1.094 78 T CA 0.810 62.965 62.100 0.092 0.000 1.088 78 T CB 0.896 69.815 68.868 0.086 0.000 0.934 78 T HN 0.770 nan 8.240 nan 0.000 0.497 79 V N 1.676 121.677 119.914 0.144 0.000 2.735 79 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 79 V C -1.244 174.938 176.094 0.147 0.000 1.061 79 V CA -1.204 61.215 62.300 0.197 0.000 0.913 79 V CB 2.045 33.950 31.823 0.137 0.000 1.005 79 V HN 0.325 nan 8.190 nan 0.000 0.428 80 D N 2.675 123.176 120.400 0.169 0.000 2.375 80 D HA 0.389 5.029 4.640 -0.000 0.000 0.247 80 D C 0.784 177.163 176.300 0.132 0.000 1.061 80 D CA -0.461 53.615 54.000 0.127 0.000 0.834 80 D CB 2.328 43.191 40.800 0.106 0.000 1.247 80 D HN 0.413 nan 8.370 nan 0.000 0.489 81 L N 2.205 123.492 121.223 0.108 0.000 2.265 81 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 81 L C 1.189 178.133 176.870 0.123 0.000 1.117 81 L CA 0.959 55.857 54.840 0.097 0.000 0.782 81 L CB 0.033 42.139 42.059 0.079 0.000 0.914 81 L HN 0.390 nan 8.230 nan 0.000 0.441 82 D N -0.644 119.833 120.400 0.127 0.000 2.369 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.211 82 D C 0.569 176.954 176.300 0.141 0.000 1.077 82 D CA 0.087 54.172 54.000 0.142 0.000 0.842 82 D CB 0.353 41.224 40.800 0.118 0.000 0.947 82 D HN 0.536 nan 8.370 nan 0.000 0.509 83 E N 2.351 122.636 120.200 0.142 0.000 2.366 83 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 83 E C -2.497 174.205 176.600 0.170 0.000 1.051 83 E CA -1.733 54.746 56.400 0.132 0.000 0.884 83 E CB 0.645 30.415 29.700 0.117 0.000 1.006 83 E HN -0.146 nan 8.360 nan 0.000 0.417 84 P HA 0.019 nan 4.420 nan 0.000 0.275 84 P C 0.751 178.173 177.300 0.204 0.000 1.227 84 P CA -0.176 63.014 63.100 0.149 0.000 0.781 84 P CB 0.650 32.408 31.700 0.095 0.000 0.906 85 I N 0.081 120.822 120.570 0.284 0.000 3.334 85 I HA -0.095 4.075 4.170 -0.000 0.000 0.282 85 I C 1.375 177.686 176.117 0.324 0.000 1.313 85 I CA 0.699 62.279 61.300 0.465 0.000 1.396 85 I CB -1.314 36.976 38.000 0.484 0.000 1.054 85 I HN 0.203 nan 8.210 nan 0.000 0.495 86 T N -0.455 114.188 114.554 0.149 0.000 2.849 86 T HA -0.253 4.097 4.350 -0.000 0.000 0.270 86 T C 1.949 176.577 174.700 -0.120 0.000 1.066 86 T CA 1.554 63.681 62.100 0.044 0.000 1.130 86 T CB -0.597 68.279 68.868 0.014 0.000 0.864 86 T HN 0.541 nan 8.240 nan 0.000 0.481 87 R N -0.291 120.035 120.500 -0.291 0.000 2.133 87 R HA -0.127 4.213 4.340 -0.000 0.000 0.247 87 R C 1.856 177.655 176.300 -0.834 0.000 1.151 87 R CA 2.012 57.697 56.100 -0.692 0.000 0.971 87 R CB -0.201 29.358 30.300 -1.235 0.000 0.866 87 R HN 0.617 nan 8.270 nan 0.000 0.447 88 W N -1.540 119.451 121.300 -0.515 0.000 2.866 88 W HA 0.180 4.840 4.660 -0.000 0.000 0.258 88 W C -0.177 175.813 176.519 -0.881 0.000 1.183 88 W CA -0.233 56.562 57.345 -0.917 0.000 1.451 88 W CB 0.365 28.954 29.460 -1.452 0.000 0.959 88 W HN -0.079 nan 8.180 nan 0.000 0.622 89 F N 1.354 121.392 119.950 0.147 0.000 2.584 89 F HA 0.328 4.855 4.527 -0.000 0.000 0.328 89 F C -1.652 174.160 175.800 0.020 0.000 1.407 89 F CA -2.566 55.476 58.000 0.070 0.000 1.145 89 F CB -0.402 38.647 39.000 0.082 0.000 1.440 89 F HN -0.330 nan 8.300 nan 0.000 0.580 90 P HA -0.145 nan 4.420 nan 0.000 0.218 90 P C 0.530 177.854 177.300 0.040 0.000 1.148 90 P CA 1.515 64.636 63.100 0.035 0.000 0.822 90 P CB 0.483 32.175 31.700 -0.013 0.000 0.784 91 D N -0.908 119.516 120.400 0.040 0.000 2.339 91 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 91 D C 0.726 176.996 176.300 -0.050 0.000 1.050 91 D CA -0.141 53.857 54.000 -0.003 0.000 0.856 91 D CB -0.301 40.491 40.800 -0.012 0.000 0.922 91 D HN 0.139 nan 8.370 nan 0.000 0.518 92 L N 2.412 123.622 121.223 -0.020 0.000 2.477 92 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 92 L C -2.313 174.508 176.870 -0.082 0.000 1.157 92 L CA -1.224 53.538 54.840 -0.130 0.000 0.889 92 L CB 0.343 42.388 42.059 -0.024 0.000 1.158 92 L HN -0.273 nan 8.230 nan 0.000 0.473 93 P HA -0.003 nan 4.420 nan 0.000 0.262 93 P C -0.480 176.883 177.300 0.104 0.000 1.182 93 P CA 0.287 63.392 63.100 0.007 0.000 0.761 93 P CB 0.258 31.999 31.700 0.068 0.000 0.795 94 K N 1.066 121.518 120.400 0.087 0.000 3.407 94 K HA -0.265 4.055 4.320 -0.000 0.000 0.312 94 K C 1.162 177.822 176.600 0.100 0.000 1.302 94 K CA 0.717 57.061 56.287 0.096 0.000 0.931 94 K CB -1.965 30.598 32.500 0.106 0.000 1.257 94 K HN 0.522 nan 8.250 nan 0.000 0.454 95 A N 0.781 123.662 122.820 0.102 0.000 1.972 95 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 95 A C 2.340 179.996 177.584 0.120 0.000 1.169 95 A CA 1.835 53.949 52.037 0.128 0.000 0.635 95 A CB -0.374 18.720 19.000 0.156 0.000 0.810 95 A HN 0.538 nan 8.150 nan 0.000 0.446 96 A N -0.599 122.278 122.820 0.095 0.000 2.067 96 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 96 A C 1.793 179.440 177.584 0.105 0.000 1.158 96 A CA 1.319 53.409 52.037 0.087 0.000 0.661 96 A CB -0.360 18.679 19.000 0.065 0.000 0.801 96 A HN 0.680 nan 8.150 nan 0.000 0.452 97 Q N -1.155 118.713 119.800 0.114 0.000 2.222 97 Q HA 0.379 4.719 4.340 -0.000 0.000 0.206 97 Q C -0.534 175.554 176.000 0.146 0.000 0.877 97 Q CA 0.023 55.911 55.803 0.142 0.000 0.958 97 Q CB 0.243 29.064 28.738 0.138 0.000 1.075 97 Q HN 0.570 nan 8.270 nan 0.000 0.483 98 M N 2.651 122.325 119.600 0.123 0.000 1.999 98 M HA 0.350 4.830 4.480 -0.000 0.000 0.299 98 M C -2.547 173.828 176.300 0.124 0.000 0.900 98 M CA -2.114 53.233 55.300 0.078 0.000 0.904 98 M CB 1.877 34.513 32.600 0.059 0.000 1.477 98 M HN -0.151 nan 8.290 nan 0.000 0.403 99 P HA 0.098 nan 4.420 nan 0.000 0.274 99 P C 0.877 178.250 177.300 0.121 0.000 1.237 99 P CA -0.351 62.856 63.100 0.178 0.000 0.793 99 P CB 1.221 33.075 31.700 0.255 0.000 0.977 100 V N 2.637 122.630 119.914 0.133 0.000 2.278 100 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 100 V C 2.851 178.940 176.094 -0.009 0.000 1.062 100 V CA 2.878 65.208 62.300 0.051 0.000 1.038 100 V CB -1.349 30.502 31.823 0.047 0.000 0.646 100 V HN 0.705 nan 8.190 nan 0.000 0.447 101 R N 0.488 121.023 120.500 0.060 0.000 2.139 101 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 101 R C 2.185 178.528 176.300 0.072 0.000 1.145 101 R CA 2.253 58.423 56.100 0.117 0.000 0.976 101 R CB -0.760 29.653 30.300 0.188 0.000 0.866 101 R HN 0.484 nan 8.270 nan 0.000 0.449 102 I N 1.160 121.694 120.570 -0.061 0.000 2.756 102 I HA -0.149 4.021 4.170 -0.000 0.000 0.262 102 I C 1.747 177.699 176.117 -0.276 0.000 1.225 102 I CA 0.738 61.862 61.300 -0.294 0.000 1.472 102 I CB 0.110 37.805 38.000 -0.508 0.000 1.094 102 I HN 0.276 nan 8.210 nan 0.000 0.454 103 L N -0.178 120.902 121.223 -0.238 0.000 2.291 103 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 103 L C 1.925 178.441 176.870 -0.589 0.000 1.120 103 L CA 0.954 55.590 54.840 -0.340 0.000 0.799 103 L CB -0.236 41.639 42.059 -0.307 0.000 0.925 103 L HN 0.291 nan 8.230 nan 0.000 0.446 104 L N -0.473 120.454 121.223 -0.493 0.000 2.609 104 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 104 L C 1.551 178.215 176.870 -0.345 0.000 1.087 104 L CA 0.023 54.532 54.840 -0.552 0.000 0.874 104 L CB -0.164 41.757 42.059 -0.231 0.000 1.114 104 L HN 0.325 nan 8.230 nan 0.000 0.488 105 N N -1.707 116.791 118.700 -0.337 0.000 2.236 105 N HA -0.109 4.631 4.740 -0.000 0.000 0.196 105 N C 0.480 175.897 175.510 -0.155 0.000 1.114 105 N CA -0.130 52.745 53.050 -0.291 0.000 0.859 105 N CB -0.258 38.041 38.487 -0.314 0.000 0.982 105 N HN 0.223 nan 8.380 nan 0.000 0.493 106 H N -0.377 118.648 119.070 -0.076 0.000 2.958 106 H HA -0.127 4.429 4.556 -0.000 0.000 0.274 106 H C -0.158 175.121 175.328 -0.082 0.000 1.184 106 H CA 0.988 57.000 56.048 -0.060 0.000 1.143 106 H CB -1.574 28.183 29.762 -0.008 0.000 1.297 106 H HN 0.522 nan 8.280 nan 0.000 0.356 107 R N 0.290 120.715 120.500 -0.126 0.000 2.577 107 R HA 0.116 4.456 4.340 -0.000 0.000 0.344 107 R C 1.783 177.910 176.300 -0.288 0.000 1.037 107 R CA 0.684 56.653 56.100 -0.217 0.000 1.102 107 R CB 0.581 30.765 30.300 -0.193 0.000 1.313 107 R HN 0.319 nan 8.270 nan 0.000 0.561 108 S N -0.435 115.142 115.700 -0.205 0.000 2.406 108 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 108 S C 1.683 176.271 174.600 -0.021 0.000 1.020 108 S CA 0.853 58.941 58.200 -0.187 0.000 0.965 108 S CB 0.059 63.168 63.200 -0.151 0.000 0.798 108 S HN 0.441 nan 8.310 nan 0.000 0.488 109 G N 1.000 109.867 108.800 0.111 0.000 2.162 109 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 109 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 109 G C 0.012 174.873 174.900 -0.066 0.000 0.976 109 G CA 0.287 45.412 45.100 0.042 0.000 0.655 109 G HN 0.567 nan 8.290 nan 0.000 0.533 110 L N 2.333 123.521 121.223 -0.058 0.000 2.514 110 L HA 0.230 4.570 4.340 -0.000 0.000 0.280 110 L C -0.994 175.751 176.870 -0.208 0.000 1.223 110 L CA -1.214 53.544 54.840 -0.137 0.000 0.864 110 L CB 0.253 42.265 42.059 -0.077 0.000 1.118 110 L HN 0.056 nan 8.230 nan 0.000 0.494 111 P HA 0.068 nan 4.420 nan 0.000 0.271 111 P C -1.101 176.098 177.300 -0.168 0.000 1.216 111 P CA -0.248 62.654 63.100 -0.330 0.000 0.776 111 P CB 1.045 32.414 31.700 -0.551 0.000 0.881 112 D N 0.916 121.279 120.400 -0.062 0.000 2.326 112 D HA 0.381 5.021 4.640 -0.000 0.000 0.251 112 D C 0.558 176.918 176.300 0.101 0.000 1.023 112 D CA -0.497 53.495 54.000 -0.013 0.000 0.966 112 D CB 0.637 41.392 40.800 -0.076 0.000 1.156 112 D HN 0.346 nan 8.370 nan 0.000 0.494 113 F N -0.240 119.778 119.950 0.114 0.000 2.712 113 F HA 0.380 4.907 4.527 -0.000 0.000 0.297 113 F C 1.799 177.697 175.800 0.164 0.000 1.114 113 F CA -0.323 57.807 58.000 0.217 0.000 1.305 113 F CB -0.435 38.691 39.000 0.209 0.000 1.086 113 F HN 0.396 nan 8.300 nan 0.000 0.599 114 E N 1.376 121.339 120.200 -0.395 0.000 2.058 114 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 114 E C 1.724 178.311 176.600 -0.022 0.000 0.997 114 E CA 2.429 58.691 56.400 -0.230 0.000 0.801 114 E CB -0.252 29.263 29.700 -0.309 0.000 0.746 114 E HN 0.423 nan 8.360 nan 0.000 0.450 115 T N -0.138 114.419 114.554 0.005 0.000 2.708 115 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 115 T C 2.036 176.780 174.700 0.074 0.000 1.037 115 T CA 1.481 63.602 62.100 0.034 0.000 1.146 115 T CB -0.221 68.668 68.868 0.034 0.000 0.865 115 T HN 0.110 nan 8.240 nan 0.000 0.435 116 S N 0.610 116.396 115.700 0.144 0.000 2.414 116 S HA 0.198 4.668 4.470 -0.000 0.000 0.227 116 S C 0.923 175.718 174.600 0.325 0.000 1.022 116 S CA 0.147 58.444 58.200 0.162 0.000 0.958 116 S CB -0.273 62.969 63.200 0.069 0.000 0.797 116 S HN 0.470 nan 8.310 nan 0.000 0.493 117 M N 4.139 123.959 119.600 0.365 0.000 2.238 117 M HA 0.138 4.618 4.480 -0.000 0.000 0.350 117 M C -2.401 174.005 176.300 0.178 0.000 1.321 117 M CA -1.813 53.598 55.300 0.184 0.000 1.097 117 M CB 0.607 33.222 32.600 0.025 0.000 1.713 117 M HN -0.054 nan 8.290 nan 0.000 0.455 118 P HA -0.009 nan 4.420 nan 0.000 0.271 118 P C -0.116 177.303 177.300 0.199 0.000 1.218 118 P CA -0.060 63.130 63.100 0.150 0.000 0.780 118 P CB 0.826 32.608 31.700 0.137 0.000 0.901 119 M N 1.888 121.550 119.600 0.103 0.000 2.134 119 M HA 0.035 4.515 4.480 -0.000 0.000 0.262 119 M C 0.620 177.032 176.300 0.186 0.000 1.076 119 M CA 1.397 56.782 55.300 0.143 0.000 1.143 119 M CB 0.070 32.680 32.600 0.017 0.000 1.346 119 M HN 0.252 nan 8.290 nan 0.000 0.421 120 I N 0.446 120.979 120.570 -0.060 0.000 2.315 120 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 120 I C -0.235 175.855 176.117 -0.045 0.000 1.006 120 I CA -0.264 60.948 61.300 -0.146 0.000 1.265 120 I CB 1.339 39.009 38.000 -0.551 0.000 1.387 120 I HN 0.059 nan 8.210 nan 0.000 0.475 121 S N 3.565 119.280 115.700 0.024 0.000 2.580 121 S HA 0.258 4.728 4.470 -0.000 0.000 0.281 121 S C -0.669 173.939 174.600 0.013 0.000 1.129 121 S CA -0.626 57.589 58.200 0.026 0.000 0.862 121 S CB 1.515 64.772 63.200 0.096 0.000 1.090 121 S HN 0.618 nan 8.310 nan 0.000 0.451 122 D N 1.681 122.071 120.400 -0.018 0.000 2.349 122 D HA 0.191 4.831 4.640 -0.000 0.000 0.214 122 D C 0.269 176.530 176.300 -0.065 0.000 1.063 122 D CA 0.180 54.159 54.000 -0.035 0.000 0.847 122 D CB 0.305 41.080 40.800 -0.042 0.000 0.933 122 D HN 0.469 nan 8.370 nan 0.000 0.513 123 K N 0.844 121.195 120.400 -0.081 0.000 2.416 123 K HA 0.071 4.391 4.320 -0.000 0.000 0.283 123 K C 0.044 176.523 176.600 -0.203 0.000 1.037 123 K CA -0.016 56.142 56.287 -0.214 0.000 0.995 123 K CB 0.530 32.806 32.500 -0.372 0.000 0.938 123 K HN -0.130 nan 8.250 nan 0.000 0.475 124 S N 3.999 119.564 115.700 -0.225 0.000 2.565 124 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 124 S C -1.220 173.225 174.600 -0.259 0.000 1.326 124 S CA -0.533 57.579 58.200 -0.146 0.000 1.045 124 S CB 0.236 63.368 63.200 -0.115 0.000 0.918 124 S HN 0.516 nan 8.310 nan 0.000 0.505 125 W N 1.640 122.858 121.300 -0.136 0.000 2.844 125 W HA 0.466 5.126 4.660 -0.000 0.000 0.340 125 W C 0.160 176.619 176.519 -0.099 0.000 1.093 125 W CA -0.582 56.683 57.345 -0.133 0.000 1.212 125 W CB 1.931 31.277 29.460 -0.189 0.000 1.422 125 W HN 0.443 nan 8.180 nan 0.000 0.515 126 T N 1.140 115.817 114.554 0.204 0.000 2.925 126 T HA 0.448 4.798 4.350 -0.000 0.000 0.285 126 T C 0.986 175.777 174.700 0.152 0.000 1.021 126 T CA 0.042 62.224 62.100 0.138 0.000 1.042 126 T CB 1.641 70.566 68.868 0.094 0.000 1.037 126 T HN 0.534 nan 8.240 nan 0.000 0.481 127 A N 1.896 124.798 122.820 0.137 0.000 1.883 127 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 127 A C 2.132 179.770 177.584 0.091 0.000 1.186 127 A CA 1.867 53.972 52.037 0.114 0.000 0.624 127 A CB -0.790 18.317 19.000 0.178 0.000 0.822 127 A HN 0.731 nan 8.150 nan 0.000 0.444 128 Q N -0.080 119.789 119.800 0.115 0.000 2.124 128 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 128 Q C 1.918 177.997 176.000 0.131 0.000 0.977 128 Q CA 2.220 58.088 55.803 0.108 0.000 0.850 128 Q CB -0.353 28.451 28.738 0.110 0.000 0.901 128 Q HN 0.779 nan 8.270 nan 0.000 0.429 129 E N -0.441 119.855 120.200 0.160 0.000 2.058 129 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 129 E C 1.853 178.655 176.600 0.338 0.000 0.997 129 E CA 1.501 58.044 56.400 0.238 0.000 0.801 129 E CB -0.239 29.596 29.700 0.224 0.000 0.746 129 E HN 0.516 nan 8.360 nan 0.000 0.450 130 I N 0.254 120.943 120.570 0.198 0.000 2.179 130 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 130 I C 2.372 178.510 176.117 0.035 0.000 1.088 130 I CA 0.784 62.023 61.300 -0.100 0.000 1.357 130 I CB -0.180 37.503 38.000 -0.528 0.000 1.051 130 I HN 0.093 nan 8.210 nan 0.000 0.409 131 V N 0.815 120.780 119.914 0.084 0.000 2.295 131 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 131 V C 2.118 178.403 176.094 0.318 0.000 1.049 131 V CA 2.079 64.489 62.300 0.184 0.000 1.024 131 V CB -0.693 31.184 31.823 0.090 0.000 0.648 131 V HN 0.408 nan 8.190 nan 0.000 0.447 132 D N -0.439 120.113 120.400 0.253 0.000 2.092 132 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 132 D C 1.922 178.416 176.300 0.324 0.000 0.994 132 D CA 1.543 55.694 54.000 0.252 0.000 0.828 132 D CB -0.461 40.450 40.800 0.186 0.000 0.963 132 D HN 0.444 nan 8.370 nan 0.000 0.450 133 F N 1.725 121.825 119.950 0.249 0.000 2.154 133 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 133 F C 2.456 178.444 175.800 0.314 0.000 1.087 133 F CA 1.430 59.627 58.000 0.329 0.000 1.274 133 F CB -0.010 39.235 39.000 0.410 0.000 1.009 133 F HN -0.153 nan 8.300 nan 0.000 0.485 134 S N 0.007 115.981 115.700 0.458 0.000 2.356 134 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 134 S C 1.794 176.435 174.600 0.068 0.000 1.032 134 S CA 1.506 59.885 58.200 0.298 0.000 1.005 134 S CB -0.748 62.621 63.200 0.282 0.000 0.867 134 S HN 0.367 nan 8.310 nan 0.000 0.449 135 F N 1.547 121.543 119.950 0.077 0.000 2.293 135 F HA 0.067 4.594 4.527 -0.000 0.000 0.300 135 F C 2.488 178.256 175.800 -0.052 0.000 1.086 135 F CA 0.775 58.784 58.000 0.015 0.000 1.375 135 F CB -0.163 38.845 39.000 0.014 0.000 1.045 135 F HN 0.058 nan 8.300 nan 0.000 0.516 136 R N -0.671 119.844 120.500 0.024 0.000 2.075 136 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 136 R C 1.669 177.749 176.300 -0.368 0.000 1.126 136 R CA 1.581 57.539 56.100 -0.237 0.000 0.963 136 R CB -0.227 29.808 30.300 -0.440 0.000 0.858 136 R HN 0.286 nan 8.270 nan 0.000 0.435 137 H N -1.687 117.281 119.070 -0.170 0.000 2.740 137 H HA 0.267 4.822 4.556 -0.000 0.000 0.265 137 H C 0.489 175.759 175.328 -0.098 0.000 0.978 137 H CA 0.607 56.543 56.048 -0.186 0.000 1.198 137 H CB 0.967 30.506 29.762 -0.373 0.000 1.467 137 H HN 0.256 nan 8.280 nan 0.000 0.511 138 G N 0.632 109.437 108.800 0.007 0.000 2.537 138 G HA2 0.462 4.422 3.960 -0.000 0.000 0.323 138 G HA3 0.462 4.422 3.960 -0.000 0.000 0.323 138 G C -0.755 174.093 174.900 -0.086 0.000 1.207 138 G CA -0.413 44.669 45.100 -0.031 0.000 0.976 138 G HN -0.005 nan 8.290 nan 0.000 0.487 139 V N 0.348 120.208 119.914 -0.089 0.000 2.370 139 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 139 V C 0.146 176.153 176.094 -0.145 0.000 1.029 139 V CA -0.661 61.581 62.300 -0.096 0.000 0.870 139 V CB 1.097 32.879 31.823 -0.068 0.000 0.984 139 V HN 0.790 nan 8.190 nan 0.000 0.451 140 Q N 4.455 124.169 119.800 -0.143 0.000 2.256 140 Q HA 0.454 4.794 4.340 -0.000 0.000 0.254 140 Q C -0.505 175.422 176.000 -0.121 0.000 0.916 140 Q CA -0.449 55.264 55.803 -0.149 0.000 0.932 140 Q CB 1.141 29.821 28.738 -0.097 0.000 1.207 140 Q HN 0.727 nan 8.270 nan 0.000 0.426 141 K N 2.007 122.300 120.400 -0.178 0.000 2.288 141 K HA 0.363 4.683 4.320 -0.000 0.000 0.234 141 K C -0.654 175.889 176.600 -0.095 0.000 1.037 141 K CA -1.055 55.098 56.287 -0.223 0.000 0.914 141 K CB 0.785 32.925 32.500 -0.600 0.000 1.197 141 K HN 0.528 nan 8.250 nan 0.000 0.471 142 E N 2.142 122.325 120.200 -0.028 0.000 2.360 142 E HA 0.138 4.488 4.350 -0.000 0.000 0.269 142 E C -2.361 174.336 176.600 0.162 0.000 1.022 142 E CA -2.021 54.429 56.400 0.083 0.000 0.887 142 E CB 0.258 30.029 29.700 0.119 0.000 0.990 142 E HN 0.211 nan 8.360 nan 0.000 0.426 143 P HA -0.144 nan 4.420 nan 0.000 0.264 143 P C -0.426 176.965 177.300 0.152 0.000 1.179 143 P CA 0.591 63.695 63.100 0.007 0.000 0.763 143 P CB 0.093 31.780 31.700 -0.022 0.000 0.806 144 W N -0.433 120.926 121.300 0.098 0.000 3.207 144 W HA -0.293 4.367 4.660 -0.000 0.000 0.291 144 W C 1.602 178.120 176.519 -0.001 0.000 1.105 144 W CA 1.003 58.362 57.345 0.023 0.000 0.612 144 W CB -2.993 26.490 29.460 0.039 0.000 2.140 144 W HN 0.676 nan 8.180 nan 0.000 1.420 145 H N -0.729 118.445 119.070 0.173 0.000 2.387 145 H HA 0.309 4.865 4.556 -0.000 0.000 0.299 145 H C 1.482 176.876 175.328 0.109 0.000 1.099 145 H CA 1.703 57.823 56.048 0.119 0.000 1.315 145 H CB -0.283 29.518 29.762 0.066 0.000 1.380 145 H HN 0.296 nan 8.280 nan 0.000 0.513 146 G N -0.797 107.603 108.800 -0.667 0.000 2.324 146 G HA2 0.224 4.184 3.960 -0.000 0.000 0.293 146 G HA3 0.224 4.184 3.960 -0.000 0.000 0.293 146 G C -1.620 172.962 174.900 -0.530 0.000 1.297 146 G CA -0.440 44.416 45.100 -0.407 0.000 0.853 146 G HN 0.283 nan 8.290 nan 0.000 0.535 147 M N 1.288 120.788 119.600 -0.166 0.000 2.144 147 M HA 0.612 5.092 4.480 -0.000 0.000 0.356 147 M C -0.575 175.766 176.300 0.068 0.000 1.217 147 M CA -0.049 55.232 55.300 -0.032 0.000 1.087 147 M CB 0.585 33.216 32.600 0.052 0.000 1.609 147 M HN 0.691 nan 8.290 nan 0.000 0.467 148 E N 4.753 125.041 120.200 0.146 0.000 2.294 148 E HA 0.136 4.486 4.350 -0.000 0.000 0.272 148 E C -1.887 174.853 176.600 0.232 0.000 0.896 148 E CA -0.570 55.960 56.400 0.217 0.000 0.802 148 E CB 1.437 31.297 29.700 0.267 0.000 1.267 148 E HN 0.648 nan 8.360 nan 0.000 0.406 149 Y N 3.298 123.635 120.300 0.062 0.000 2.865 149 Y HA -0.027 4.523 4.550 -0.000 0.000 0.338 149 Y C -0.280 175.721 175.900 0.168 0.000 1.269 149 Y CA 1.129 59.240 58.100 0.017 0.000 1.585 149 Y CB 0.584 39.032 38.460 -0.021 0.000 1.224 149 Y HN 0.296 nan 8.280 nan 0.000 0.554 150 S N 6.256 121.998 115.700 0.071 0.000 2.640 150 S HA 0.320 4.790 4.470 -0.000 0.000 0.320 150 S C 0.451 175.037 174.600 -0.024 0.000 1.097 150 S CA -0.888 57.339 58.200 0.045 0.000 1.092 150 S CB 0.295 63.534 63.200 0.063 0.000 0.988 150 S HN 0.876 nan 8.310 nan 0.000 0.470 151 N N 3.115 121.777 118.700 -0.063 0.000 2.250 151 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 151 N C 1.389 177.046 175.510 0.245 0.000 1.017 151 N CA 1.392 54.443 53.050 0.001 0.000 0.866 151 N CB -0.360 37.919 38.487 -0.348 0.000 0.985 151 N HN 0.618 nan 8.380 nan 0.000 0.429 152 T N 0.475 115.171 114.554 0.237 0.000 2.759 152 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 152 T C 1.973 176.730 174.700 0.096 0.000 1.042 152 T CA 1.420 63.683 62.100 0.272 0.000 1.140 152 T CB -0.679 68.302 68.868 0.189 0.000 0.864 152 T HN 0.375 nan 8.240 nan 0.000 0.455 153 G N -0.200 108.610 108.800 0.017 0.000 2.450 153 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.220 153 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.220 153 G C 1.212 175.978 174.900 -0.224 0.000 1.130 153 G CA 0.494 45.513 45.100 -0.135 0.000 0.760 153 G HN 0.505 nan 8.290 nan 0.000 0.557 154 Y N 0.126 120.371 120.300 -0.092 0.000 2.337 154 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 154 Y C 2.951 178.798 175.900 -0.088 0.000 1.123 154 Y CA 0.517 58.558 58.100 -0.097 0.000 1.201 154 Y CB -0.133 38.278 38.460 -0.083 0.000 1.011 154 Y HN 0.044 nan 8.280 nan 0.000 0.545 155 V N 0.128 120.102 119.914 0.101 0.000 2.343 155 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 155 V C 2.184 178.256 176.094 -0.037 0.000 1.051 155 V CA 1.778 64.097 62.300 0.033 0.000 1.036 155 V CB -0.752 31.096 31.823 0.042 0.000 0.654 155 V HN 0.384 nan 8.190 nan 0.000 0.451 156 L N 0.042 121.200 121.223 -0.109 0.000 2.093 156 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 156 L C 2.694 179.533 176.870 -0.051 0.000 1.085 156 L CA 1.404 56.125 54.840 -0.199 0.000 0.755 156 L CB -0.775 41.042 42.059 -0.403 0.000 0.904 156 L HN 0.347 nan 8.230 nan 0.000 0.435 157 A N 0.366 123.093 122.820 -0.156 0.000 1.902 157 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 157 A C 2.422 179.910 177.584 -0.161 0.000 1.181 157 A CA 1.632 53.540 52.037 -0.215 0.000 0.623 157 A CB -1.206 17.584 19.000 -0.350 0.000 0.818 157 A HN 0.426 nan 8.150 nan 0.000 0.443 158 G N -0.651 108.059 108.800 -0.150 0.000 2.422 158 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 158 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 158 G C 1.614 176.564 174.900 0.083 0.000 1.146 158 G CA 1.176 46.174 45.100 -0.170 0.000 0.769 158 G HN 0.477 nan 8.290 nan 0.000 0.547 159 M N -0.060 119.611 119.600 0.119 0.000 2.175 159 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 159 M C 2.473 178.842 176.300 0.114 0.000 1.063 159 M CA 1.007 56.441 55.300 0.224 0.000 1.119 159 M CB -0.258 32.560 32.600 0.363 0.000 1.377 159 M HN 0.190 nan 8.290 nan 0.000 0.415 160 I N 0.152 120.673 120.570 -0.083 0.000 2.202 160 I HA -0.290 3.879 4.170 -0.000 0.000 0.242 160 I C 2.237 178.215 176.117 -0.233 0.000 1.091 160 I CA 1.362 62.372 61.300 -0.483 0.000 1.368 160 I CB -0.416 37.057 38.000 -0.878 0.000 1.058 160 I HN 0.247 nan 8.210 nan 0.000 0.410 161 I N 1.033 121.512 120.570 -0.152 0.000 2.163 161 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 161 I C 2.851 178.939 176.117 -0.048 0.000 1.085 161 I CA 1.596 62.817 61.300 -0.131 0.000 1.347 161 I CB -0.528 37.436 38.000 -0.060 0.000 1.044 161 I HN 0.198 nan 8.210 nan 0.000 0.408 162 A N -0.153 122.704 122.820 0.062 0.000 1.877 162 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 162 A C 2.368 179.994 177.584 0.070 0.000 1.186 162 A CA 1.878 53.959 52.037 0.073 0.000 0.620 162 A CB -1.090 17.990 19.000 0.133 0.000 0.822 162 A HN 0.549 nan 8.150 nan 0.000 0.443 163 H N -0.376 118.715 119.070 0.035 0.000 2.321 163 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 163 H C 1.811 177.179 175.328 0.066 0.000 1.087 163 H CA 1.777 57.869 56.048 0.073 0.000 1.319 163 H CB 0.037 29.892 29.762 0.155 0.000 1.379 163 H HN 0.421 nan 8.280 nan 0.000 0.501 164 E N -0.113 120.131 120.200 0.073 0.000 2.106 164 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 164 E C 2.236 178.794 176.600 -0.070 0.000 0.984 164 E CA 1.676 58.090 56.400 0.024 0.000 0.806 164 E CB -0.360 29.382 29.700 0.069 0.000 0.750 164 E HN 0.686 nan 8.360 nan 0.000 0.458 165 T N -3.267 111.234 114.554 -0.088 0.000 3.065 165 T HA 0.234 4.584 4.350 -0.000 0.000 0.252 165 T C 1.585 176.245 174.700 -0.066 0.000 1.099 165 T CA 0.778 62.830 62.100 -0.079 0.000 1.063 165 T CB 0.235 69.049 68.868 -0.088 0.000 0.948 165 T HN 0.228 nan 8.240 nan 0.000 0.506 166 G N 1.398 110.147 108.800 -0.085 0.000 2.166 166 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 166 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 166 G C -0.044 174.826 174.900 -0.049 0.000 0.986 166 G CA 0.746 45.801 45.100 -0.075 0.000 0.683 166 G HN 0.711 nan 8.290 nan 0.000 0.527 167 K N -0.240 120.130 120.400 -0.051 0.000 2.433 167 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 167 K C -2.820 173.712 176.600 -0.114 0.000 1.015 167 K CA -2.421 53.826 56.287 -0.066 0.000 0.860 167 K CB 1.965 34.435 32.500 -0.049 0.000 1.359 167 K HN -0.106 nan 8.250 nan 0.000 0.452 168 P HA -0.070 nan 4.420 nan 0.000 0.267 168 P C -0.106 176.973 177.300 -0.368 0.000 1.200 168 P CA 0.081 62.882 63.100 -0.497 0.000 0.772 168 P CB 0.122 31.279 31.700 -0.905 0.000 0.855 169 Y N 0.625 120.816 120.300 -0.182 0.000 2.384 169 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 169 Y C 1.971 177.880 175.900 0.015 0.000 1.152 169 Y CA 1.314 59.401 58.100 -0.021 0.000 1.258 169 Y CB -2.089 36.400 38.460 0.049 0.000 0.979 169 Y HN 0.297 nan 8.280 nan 0.000 0.549 170 S N 0.045 115.610 115.700 -0.225 0.000 2.383 170 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 170 S C 1.338 175.927 174.600 -0.018 0.000 1.030 170 S CA 1.493 59.685 58.200 -0.013 0.000 1.002 170 S CB -0.723 62.466 63.200 -0.018 0.000 0.829 170 S HN 0.519 nan 8.310 nan 0.000 0.467 171 D N 0.939 121.310 120.400 -0.048 0.000 2.117 171 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 171 D C 1.809 178.106 176.300 -0.005 0.000 0.987 171 D CA 1.597 55.584 54.000 -0.021 0.000 0.829 171 D CB -0.632 40.154 40.800 -0.024 0.000 0.961 171 D HN 0.640 nan 8.370 nan 0.000 0.460 172 H N 0.000 119.030 119.070 -0.066 0.000 2.290 172 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 172 H C 1.786 177.033 175.328 -0.134 0.000 1.087 172 H CA 1.210 57.222 56.048 -0.061 0.000 1.291 172 H CB -0.417 29.339 29.762 -0.010 0.000 1.369 172 H HN -0.024 nan 8.280 nan 0.000 0.492 173 L N 0.576 121.668 121.223 -0.219 0.000 2.043 173 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 173 L C 2.777 179.059 176.870 -0.980 0.000 1.075 173 L CA 2.068 56.567 54.840 -0.567 0.000 0.752 173 L CB -0.964 40.803 42.059 -0.487 0.000 0.891 173 L HN 0.299 nan 8.230 nan 0.000 0.432 174 R N -0.609 119.493 120.500 -0.663 0.000 2.062 174 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 174 R C 2.447 178.619 176.300 -0.213 0.000 1.136 174 R CA 1.621 57.471 56.100 -0.417 0.000 0.948 174 R CB -0.132 30.142 30.300 -0.042 0.000 0.845 174 R HN 0.516 nan 8.270 nan 0.000 0.430 175 S N -0.293 115.311 115.700 -0.159 0.000 2.436 175 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 175 S C 1.783 176.318 174.600 -0.108 0.000 1.014 175 S CA 0.220 58.368 58.200 -0.087 0.000 0.950 175 S CB 0.070 63.245 63.200 -0.042 0.000 0.784 175 S HN 0.251 nan 8.310 nan 0.000 0.504 176 R N 0.355 120.731 120.500 -0.206 0.000 2.206 176 R HA 0.473 4.813 4.340 -0.000 0.000 0.198 176 R C 1.596 177.819 176.300 -0.129 0.000 0.986 176 R CA 0.521 56.502 56.100 -0.197 0.000 1.029 176 R CB -0.360 29.714 30.300 -0.377 0.000 0.966 176 R HN 0.503 nan 8.270 nan 0.000 0.487 177 I N -1.385 119.084 120.570 -0.170 0.000 3.623 177 I HA 0.047 4.217 4.170 -0.000 0.000 0.253 177 I C 1.332 177.533 176.117 0.141 0.000 1.144 177 I CA 0.113 61.414 61.300 0.003 0.000 1.461 177 I CB -0.235 37.789 38.000 0.040 0.000 1.575 177 I HN -0.204 nan 8.210 nan 0.000 0.445 178 F N 2.082 122.049 119.950 0.028 0.000 2.075 178 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 178 F C 2.724 178.514 175.800 -0.017 0.000 1.113 178 F CA 1.225 59.216 58.000 -0.016 0.000 1.218 178 F CB -1.620 37.313 39.000 -0.112 0.000 0.984 178 F HN 0.029 nan 8.300 nan 0.000 0.472 179 A N 0.682 123.594 122.820 0.153 0.000 1.858 179 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 179 A C 0.142 177.765 177.584 0.065 0.000 1.190 179 A CA 1.546 53.632 52.037 0.080 0.000 0.617 179 A CB -2.129 16.897 19.000 0.044 0.000 0.827 179 A HN 0.270 nan 8.150 nan 0.000 0.443 180 P HA -0.111 nan 4.420 nan 0.000 0.217 180 P C 0.934 178.276 177.300 0.069 0.000 1.148 180 P CA 0.921 64.052 63.100 0.051 0.000 0.828 180 P CB -0.065 31.660 31.700 0.041 0.000 0.783 181 L N -2.928 118.357 121.223 0.104 0.000 2.607 181 L HA 0.315 4.655 4.340 -0.000 0.000 0.228 181 L C 1.204 178.127 176.870 0.089 0.000 1.123 181 L CA 0.329 55.236 54.840 0.112 0.000 0.890 181 L CB -0.790 41.377 42.059 0.179 0.000 1.103 181 L HN 0.065 nan 8.230 nan 0.000 0.468 182 G N 1.203 110.045 108.800 0.070 0.000 2.273 182 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 182 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 182 G C 0.221 175.129 174.900 0.013 0.000 1.047 182 G CA 0.023 45.145 45.100 0.037 0.000 0.869 182 G HN 0.328 nan 8.290 nan 0.000 0.502 183 M N 0.510 120.121 119.600 0.018 0.000 2.383 183 M HA 0.212 4.692 4.480 -0.000 0.000 0.337 183 M C 1.547 177.722 176.300 -0.209 0.000 1.422 183 M CA 0.246 55.498 55.300 -0.079 0.000 1.333 183 M CB 0.373 32.927 32.600 -0.076 0.000 1.488 183 M HN 0.360 nan 8.290 nan 0.000 0.454 184 K N -0.173 120.106 120.400 -0.201 0.000 2.358 184 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 184 K C -0.528 175.804 176.600 -0.447 0.000 1.025 184 K CA 0.080 56.208 56.287 -0.264 0.000 1.104 184 K CB 0.558 32.991 32.500 -0.111 0.000 0.855 184 K HN 0.406 nan 8.250 nan 0.000 0.531 185 D N 1.919 122.024 120.400 -0.493 0.000 2.643 185 D HA 0.116 4.756 4.640 -0.000 0.000 0.244 185 D C -0.792 175.023 176.300 -0.809 0.000 1.257 185 D CA 0.111 53.790 54.000 -0.535 0.000 0.831 185 D CB 1.174 41.923 40.800 -0.085 0.000 1.043 185 D HN 0.006 nan 8.370 nan 0.000 0.488 186 T N 0.329 114.094 114.554 -1.315 0.000 2.879 186 T HA 0.390 4.740 4.350 -0.000 0.000 0.290 186 T C -0.752 173.218 174.700 -1.217 0.000 0.993 186 T CA -0.640 60.817 62.100 -1.072 0.000 0.975 186 T CB 1.802 69.947 68.868 -1.206 0.000 0.981 186 T HN 0.006 nan 8.240 nan 0.000 0.439 187 W N 1.379 122.451 121.300 -0.380 0.000 3.033 187 W HA 0.552 5.212 4.660 -0.000 0.000 0.336 187 W C -1.085 175.381 176.519 -0.089 0.000 1.173 187 W CA -0.956 56.303 57.345 -0.144 0.000 1.185 187 W CB 1.831 31.284 29.460 -0.013 0.000 1.425 187 W HN 0.238 nan 8.180 nan 0.000 0.536 188 V N 2.070 122.173 119.914 0.316 0.000 2.304 188 V HA 0.196 4.316 4.120 -0.000 0.000 0.269 188 V C 1.114 177.352 176.094 0.241 0.000 1.036 188 V CA 0.102 62.566 62.300 0.273 0.000 0.840 188 V CB 0.531 32.558 31.823 0.340 0.000 1.036 188 V HN 0.917 nan 8.190 nan 0.000 0.466 189 G N 3.413 112.320 108.800 0.178 0.000 2.450 189 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 189 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 189 G C 1.388 176.342 174.900 0.090 0.000 1.130 189 G CA 1.524 46.724 45.100 0.166 0.000 0.760 189 G HN 0.613 nan 8.290 nan 0.000 0.557 190 T N -0.198 114.364 114.554 0.013 0.000 2.821 190 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 190 T C 1.726 176.194 174.700 -0.387 0.000 1.046 190 T CA 1.171 63.138 62.100 -0.221 0.000 1.139 190 T CB -0.187 68.482 68.868 -0.332 0.000 0.871 190 T HN 0.460 nan 8.240 nan 0.000 0.454 191 H N 0.013 119.087 119.070 0.007 0.000 3.058 191 H HA 0.401 4.957 4.556 -0.000 0.000 0.266 191 H C 0.117 175.469 175.328 0.040 0.000 1.135 191 H CA 0.034 56.067 56.048 -0.025 0.000 1.174 191 H CB 1.115 30.796 29.762 -0.136 0.000 1.581 191 H HN 0.430 nan 8.280 nan 0.000 0.553 192 E N 0.998 121.309 120.200 0.186 0.000 2.314 192 E HA 0.297 4.647 4.350 -0.000 0.000 0.272 192 E C -0.730 175.967 176.600 0.161 0.000 0.884 192 E CA -0.578 55.951 56.400 0.214 0.000 0.753 192 E CB 2.405 32.314 29.700 0.349 0.000 1.213 192 E HN -0.111 nan 8.360 nan 0.000 0.432 193 T N 2.586 117.181 114.554 0.069 0.000 2.869 193 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 193 T C -0.512 174.031 174.700 -0.261 0.000 0.987 193 T CA -0.231 61.818 62.100 -0.085 0.000 1.109 193 T CB -0.085 68.711 68.868 -0.120 0.000 0.932 193 T HN 0.338 nan 8.240 nan 0.000 0.518 194 F N 2.499 122.127 119.950 -0.537 0.000 2.561 194 F HA 0.729 5.256 4.527 -0.000 0.000 0.321 194 F C -2.645 172.747 175.800 -0.679 0.000 1.065 194 F CA -3.272 54.079 58.000 -1.083 0.000 0.934 194 F CB 0.656 39.043 39.000 -1.021 0.000 1.215 194 F HN 0.213 nan 8.300 nan 0.000 0.471 195 P HA 0.132 nan 4.420 nan 0.000 0.273 195 P C 0.722 177.841 177.300 -0.302 0.000 1.319 195 P CA 0.057 62.907 63.100 -0.417 0.000 0.885 195 P CB 1.108 32.657 31.700 -0.252 0.000 1.015 196 I N 3.843 124.137 120.570 -0.461 0.000 2.335 196 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 196 I C 1.992 178.060 176.117 -0.082 0.000 1.129 196 I CA 1.593 62.720 61.300 -0.288 0.000 1.402 196 I CB -0.383 37.410 38.000 -0.346 0.000 1.069 196 I HN 0.318 nan 8.210 nan 0.000 0.424 197 E N 0.818 120.963 120.200 -0.091 0.000 2.338 197 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 197 E C 1.869 178.479 176.600 0.017 0.000 1.007 197 E CA 1.048 57.428 56.400 -0.032 0.000 0.849 197 E CB -0.463 29.212 29.700 -0.041 0.000 0.774 197 E HN 0.544 nan 8.360 nan 0.000 0.506 198 R N 0.578 121.092 120.500 0.023 0.000 2.334 198 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 198 R C 0.645 177.019 176.300 0.123 0.000 0.905 198 R CA -0.058 56.077 56.100 0.058 0.000 1.064 198 R CB 0.327 30.648 30.300 0.036 0.000 1.046 198 R HN 0.208 nan 8.270 nan 0.000 0.508 199 E N 1.426 121.697 120.200 0.118 0.000 2.289 199 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 199 E C -0.689 175.914 176.600 0.005 0.000 1.032 199 E CA -0.423 56.029 56.400 0.087 0.000 0.854 199 E CB 0.965 30.784 29.700 0.198 0.000 1.046 199 E HN 0.150 nan 8.360 nan 0.000 0.409 200 A N 5.202 127.887 122.820 -0.225 0.000 2.540 200 A HA 0.077 4.397 4.320 -0.000 0.000 0.239 200 A C 0.076 177.608 177.584 -0.087 0.000 1.061 200 A CA -0.257 51.565 52.037 -0.359 0.000 0.758 200 A CB 0.288 18.793 19.000 -0.825 0.000 0.991 200 A HN 0.601 nan 8.150 nan 0.000 0.502 201 R N 1.202 121.646 120.500 -0.093 0.000 2.643 201 R HA 0.321 4.661 4.340 -0.000 0.000 0.270 201 R C 0.622 176.761 176.300 -0.267 0.000 1.061 201 R CA 0.422 56.392 56.100 -0.217 0.000 1.107 201 R CB -0.028 30.090 30.300 -0.304 0.000 0.999 201 R HN 0.808 nan 8.270 nan 0.000 0.460 202 G N 1.322 109.811 108.800 -0.518 0.000 2.371 202 G HA2 0.509 4.469 3.960 -0.000 0.000 0.326 202 G HA3 0.509 4.469 3.960 -0.000 0.000 0.326 202 G C -1.317 173.119 174.900 -0.774 0.000 1.127 202 G CA -0.353 44.465 45.100 -0.469 0.000 0.885 202 G HN 0.389 nan 8.290 nan 0.000 0.477 203 Y N 1.513 121.788 120.300 -0.041 0.000 2.331 203 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 203 Y C 0.292 176.152 175.900 -0.066 0.000 0.960 203 Y CA -1.101 56.930 58.100 -0.114 0.000 1.130 203 Y CB 2.123 40.479 38.460 -0.174 0.000 1.164 203 Y HN 0.179 nan 8.280 nan 0.000 0.458 204 M N 4.202 123.819 119.600 0.028 0.000 2.108 204 M HA 0.217 4.697 4.480 -0.000 0.000 0.354 204 M C -0.347 176.042 176.300 0.149 0.000 1.229 204 M CA -0.096 55.304 55.300 0.166 0.000 1.081 204 M CB 0.298 33.029 32.600 0.220 0.000 1.606 204 M HN 0.667 nan 8.290 nan 0.000 0.467 205 H N 1.660 120.740 119.070 0.017 0.000 2.527 205 H HA 0.425 4.981 4.556 -0.000 0.000 0.321 205 H C -0.133 175.186 175.328 -0.014 0.000 1.087 205 H CA -0.488 55.459 56.048 -0.169 0.000 1.337 205 H CB 1.148 30.562 29.762 -0.580 0.000 1.440 205 H HN 0.751 nan 8.280 nan 0.000 0.490 206 A N 2.921 125.679 122.820 -0.103 0.000 2.347 206 A HA 0.573 4.893 4.320 -0.000 0.000 0.287 206 A C 0.000 177.633 177.584 0.081 0.000 1.199 206 A CA 0.153 52.145 52.037 -0.075 0.000 0.851 206 A CB -0.094 18.607 19.000 -0.499 0.000 1.118 206 A HN 0.828 nan 8.150 nan 0.000 0.525 221 G N -0.124 108.651 108.800 -0.042 0.000 2.642 221 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.231 221 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.231 221 G C -1.010 174.132 174.900 0.404 0.000 1.338 221 G CA 0.116 45.307 45.100 0.152 0.000 0.883 221 G HN 0.565 nan 8.290 nan 0.000 0.570 222 D N 2.380 122.987 120.400 0.344 0.000 2.210 222 D HA 0.578 5.218 4.640 -0.000 0.000 0.249 222 D C -1.367 175.056 176.300 0.204 0.000 1.078 222 D CA -0.628 53.556 54.000 0.306 0.000 0.875 222 D CB 1.350 42.226 40.800 0.126 0.000 1.175 222 D HN 0.364 nan 8.370 nan 0.000 0.440 223 P HA 0.141 nan 4.420 nan 0.000 0.272 223 P C -0.691 176.454 177.300 -0.259 0.000 1.230 223 P CA -0.427 62.304 63.100 -0.615 0.000 0.788 223 P CB 0.887 31.937 31.700 -1.083 0.000 0.949 224 V N 1.557 121.348 119.914 -0.206 0.000 2.487 224 V HA 0.155 4.275 4.120 -0.000 0.000 0.298 224 V C 0.372 176.446 176.094 -0.033 0.000 1.028 224 V CA -0.112 62.115 62.300 -0.121 0.000 0.860 224 V CB 0.770 32.467 31.823 -0.210 0.000 0.991 224 V HN 0.780 nan 8.190 nan 0.000 0.427 225 D N 4.017 124.396 120.400 -0.035 0.000 2.751 225 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 225 D C 1.214 177.447 176.300 -0.113 0.000 1.149 225 D CA 2.106 56.090 54.000 -0.026 0.000 0.682 225 D CB -1.052 39.785 40.800 0.062 0.000 1.068 225 D HN 1.562 nan 8.370 nan 0.000 0.429 226 G N -2.184 106.507 108.800 -0.182 0.000 2.159 226 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.256 226 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.256 226 G C 0.391 175.035 174.900 -0.428 0.000 0.977 226 G CA 0.716 45.663 45.100 -0.254 0.000 0.652 226 G HN 1.573 nan 8.290 nan 0.000 0.531 227 V N -4.136 115.517 119.914 -0.434 0.000 2.925 227 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 227 V C -0.305 175.622 176.094 -0.278 0.000 1.104 227 V CA -1.896 60.147 62.300 -0.428 0.000 0.954 227 V CB 1.806 33.378 31.823 -0.417 0.000 1.022 227 V HN 0.386 nan 8.190 nan 0.000 0.427 228 W N 0.848 122.190 121.300 0.069 0.000 2.570 228 W HA 0.443 5.103 4.660 -0.000 0.000 0.337 228 W C -0.267 176.252 176.519 0.000 0.000 1.067 228 W CA -0.360 57.053 57.345 0.114 0.000 1.229 228 W CB 1.717 31.323 29.460 0.243 0.000 1.355 228 W HN 0.773 nan 8.180 nan 0.000 0.555 229 D N 1.336 121.876 120.400 0.234 0.000 2.352 229 D HA 0.032 4.672 4.640 -0.000 0.000 0.245 229 D C 0.922 176.934 176.300 -0.479 0.000 1.224 229 D CA 0.268 54.187 54.000 -0.135 0.000 0.879 229 D CB 0.799 41.601 40.800 0.004 0.000 1.057 229 D HN 0.280 nan 8.370 nan 0.000 0.491 230 S N 1.365 116.545 115.700 -0.866 0.000 2.557 230 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 230 S C 1.535 175.669 174.600 -0.776 0.000 0.969 230 S CA -0.304 56.969 58.200 -1.545 0.000 0.927 230 S CB 0.146 62.361 63.200 -1.642 0.000 0.806 230 S HN 0.386 nan 8.310 nan 0.000 0.489 231 T N 2.989 117.229 114.554 -0.522 0.000 2.685 231 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 231 T C 0.964 175.571 174.700 -0.154 0.000 1.034 231 T CA 1.895 63.786 62.100 -0.349 0.000 1.149 231 T CB -0.341 68.370 68.868 -0.261 0.000 0.860 231 T HN 0.669 nan 8.240 nan 0.000 0.449 232 E N -0.903 119.256 120.200 -0.068 0.000 2.685 232 E HA 0.102 4.452 4.350 -0.000 0.000 0.208 232 E C 0.647 177.383 176.600 0.226 0.000 0.996 232 E CA -0.461 55.980 56.400 0.069 0.000 1.054 232 E CB 0.207 29.935 29.700 0.048 0.000 1.075 232 E HN 0.435 nan 8.360 nan 0.000 0.460 233 W N 0.355 121.671 121.300 0.026 0.000 2.378 233 W HA -0.003 4.657 4.660 -0.000 0.000 0.313 233 W C 0.785 177.376 176.519 0.120 0.000 1.197 233 W CA 0.305 57.679 57.345 0.048 0.000 1.304 233 W CB -0.358 29.121 29.460 0.032 0.000 1.148 233 W HN 0.046 nan 8.180 nan 0.000 0.494 234 F N 3.458 123.548 119.950 0.235 0.000 2.411 234 F HA 0.433 4.960 4.527 -0.000 0.000 0.352 234 F C -1.947 173.924 175.800 0.119 0.000 1.123 234 F CA -3.552 54.538 58.000 0.150 0.000 1.044 234 F CB 0.670 39.747 39.000 0.129 0.000 1.135 234 F HN -0.347 nan 8.300 nan 0.000 0.461 235 P HA 0.092 nan 4.420 nan 0.000 0.271 235 P C 0.743 177.756 177.300 -0.478 0.000 1.216 235 P CA -0.023 62.884 63.100 -0.322 0.000 0.771 235 P CB 1.372 32.951 31.700 -0.202 0.000 0.864 236 L N 2.243 123.386 121.223 -0.134 0.000 2.201 236 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 236 L C 2.541 179.381 176.870 -0.050 0.000 1.105 236 L CA 1.861 56.689 54.840 -0.020 0.000 0.775 236 L CB -0.786 41.328 42.059 0.091 0.000 0.913 236 L HN 0.457 nan 8.230 nan 0.000 0.440 237 S N -0.264 115.389 115.700 -0.078 0.000 2.469 237 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 237 S C 1.991 176.525 174.600 -0.109 0.000 0.998 237 S CA 0.896 59.069 58.200 -0.045 0.000 0.957 237 S CB -0.747 62.453 63.200 -0.001 0.000 0.764 237 S HN 0.447 nan 8.310 nan 0.000 0.514 238 G N 0.748 109.335 108.800 -0.355 0.000 2.484 238 G HA2 0.238 4.198 3.960 -0.000 0.000 0.218 238 G HA3 0.238 4.198 3.960 -0.000 0.000 0.218 238 G C 1.439 176.237 174.900 -0.171 0.000 1.130 238 G CA 0.526 45.185 45.100 -0.735 0.000 0.784 238 G HN 0.753 nan 8.290 nan 0.000 0.543 239 A N -0.464 122.437 122.820 0.135 0.000 1.956 239 A HA 0.212 4.532 4.320 -0.000 0.000 0.212 239 A C 1.346 179.048 177.584 0.197 0.000 1.188 239 A CA 1.112 53.359 52.037 0.351 0.000 0.675 239 A CB -0.177 19.079 19.000 0.427 0.000 0.845 239 A HN 0.407 nan 8.150 nan 0.000 0.455 240 N N -1.643 117.129 118.700 0.121 0.000 1.324 240 N HA -0.310 4.430 4.740 -0.000 0.000 0.111 240 N C 1.113 176.735 175.510 0.187 0.000 0.839 240 N CA 1.266 54.415 53.050 0.165 0.000 0.856 240 N CB -1.362 37.175 38.487 0.083 0.000 0.936 240 N HN 0.700 nan 8.380 nan 0.000 0.657 241 A N -0.099 122.755 122.820 0.057 0.000 2.225 241 A HA 0.227 4.547 4.320 -0.000 0.000 0.215 241 A C 2.184 179.777 177.584 0.014 0.000 1.164 241 A CA 2.474 54.399 52.037 -0.185 0.000 0.710 241 A CB -0.738 17.976 19.000 -0.476 0.000 0.780 241 A HN 0.844 nan 8.150 nan 0.000 0.473 242 A N -1.495 121.397 122.820 0.119 0.000 2.123 242 A HA 0.435 4.755 4.320 -0.000 0.000 0.214 242 A C 1.408 179.023 177.584 0.051 0.000 1.152 242 A CA 1.186 53.288 52.037 0.109 0.000 0.728 242 A CB -0.132 19.020 19.000 0.254 0.000 0.814 242 A HN 1.311 nan 8.150 nan 0.000 0.464 243 G N 0.335 109.197 108.800 0.103 0.000 4.890 243 G HA2 0.254 4.214 3.960 -0.000 0.000 0.225 243 G HA3 0.254 4.214 3.960 -0.000 0.000 0.225 243 G C -0.227 174.749 174.900 0.127 0.000 2.100 243 G CA 0.515 45.669 45.100 0.090 0.000 0.773 243 G HN 0.318 nan 8.290 nan 0.000 0.279 244 D N -0.412 120.065 120.400 0.129 0.000 2.363 244 D HA 0.177 4.817 4.640 -0.000 0.000 0.214 244 D C 1.010 177.357 176.300 0.077 0.000 1.093 244 D CA -0.349 53.730 54.000 0.133 0.000 0.837 244 D CB 0.096 40.996 40.800 0.167 0.000 0.948 244 D HN 0.346 nan 8.370 nan 0.000 0.507 245 M N 0.571 120.189 119.600 0.030 0.000 2.250 245 M HA 0.324 4.804 4.480 -0.000 0.000 0.344 245 M C -0.570 175.671 176.300 -0.100 0.000 1.150 245 M CA -0.508 54.762 55.300 -0.051 0.000 1.147 245 M CB 2.315 34.818 32.600 -0.162 0.000 1.498 245 M HN -0.269 nan 8.290 nan 0.000 0.461 246 V N 1.535 121.360 119.914 -0.149 0.000 2.604 246 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 246 V C -0.341 175.706 176.094 -0.077 0.000 1.043 246 V CA -0.208 61.988 62.300 -0.173 0.000 0.888 246 V CB 1.914 33.417 31.823 -0.532 0.000 0.995 246 V HN 0.987 nan 8.190 nan 0.000 0.429 247 S N 2.248 117.940 115.700 -0.012 0.000 2.724 247 S HA 0.753 5.223 4.470 -0.000 0.000 0.278 247 S C -0.719 173.941 174.600 0.099 0.000 1.190 247 S CA 0.085 58.263 58.200 -0.037 0.000 0.860 247 S CB 2.201 65.303 63.200 -0.163 0.000 1.206 247 S HN 1.029 nan 8.310 nan 0.000 0.507 248 T N 0.088 114.684 114.554 0.070 0.000 2.908 248 T HA 0.622 4.972 4.350 -0.000 0.000 0.290 248 T C -2.492 172.260 174.700 0.086 0.000 1.034 248 T CA -1.810 60.375 62.100 0.142 0.000 1.010 248 T CB 1.324 70.258 68.868 0.110 0.000 1.068 248 T HN 0.259 nan 8.240 nan 0.000 0.481 249 P HA -0.139 nan 4.420 nan 0.000 0.216 249 P C 1.708 179.042 177.300 0.057 0.000 1.153 249 P CA 0.881 64.002 63.100 0.034 0.000 0.858 249 P CB 0.071 31.774 31.700 0.006 0.000 0.789 250 R N 0.158 120.692 120.500 0.058 0.000 2.112 250 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 250 R C 1.581 177.915 176.300 0.056 0.000 1.137 250 R CA 2.393 58.522 56.100 0.048 0.000 0.944 250 R CB -0.911 29.410 30.300 0.036 0.000 0.857 250 R HN 0.092 nan 8.270 nan 0.000 0.435 251 D N 0.097 120.522 120.400 0.042 0.000 2.144 251 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 251 D C 1.866 178.249 176.300 0.138 0.000 0.978 251 D CA 0.810 54.833 54.000 0.039 0.000 0.833 251 D CB -0.062 40.696 40.800 -0.069 0.000 0.961 251 D HN 0.216 nan 8.370 nan 0.000 0.470 252 I N 0.432 121.095 120.570 0.156 0.000 2.286 252 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 252 I C 2.319 178.605 176.117 0.282 0.000 1.115 252 I CA 0.713 62.182 61.300 0.282 0.000 1.392 252 I CB -0.943 37.184 38.000 0.212 0.000 1.065 252 I HN -0.043 nan 8.210 nan 0.000 0.418 253 V N 0.912 120.926 119.914 0.167 0.000 2.548 253 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 253 V C 2.441 178.610 176.094 0.125 0.000 1.055 253 V CA 1.328 63.700 62.300 0.121 0.000 1.065 253 V CB -0.595 31.270 31.823 0.070 0.000 0.681 253 V HN 0.399 nan 8.190 nan 0.000 0.462 254 K N -0.425 120.061 120.400 0.143 0.000 2.063 254 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 254 K C 2.088 178.807 176.600 0.199 0.000 1.048 254 K CA 2.012 58.385 56.287 0.143 0.000 0.928 254 K CB -0.380 32.201 32.500 0.135 0.000 0.713 254 K HN 0.468 nan 8.250 nan 0.000 0.442 255 F N 1.930 121.956 119.950 0.126 0.000 2.113 255 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 255 F C 1.752 177.585 175.800 0.055 0.000 1.103 255 F CA 1.243 59.309 58.000 0.110 0.000 1.248 255 F CB -0.298 38.802 39.000 0.166 0.000 0.999 255 F HN -0.126 nan 8.300 nan 0.000 0.475 256 L N 0.244 121.420 121.223 -0.079 0.000 2.012 256 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 256 L C 2.349 179.229 176.870 0.015 0.000 1.073 256 L CA 1.451 56.241 54.840 -0.083 0.000 0.748 256 L CB -1.031 41.084 42.059 0.093 0.000 0.891 256 L HN 0.177 nan 8.230 nan 0.000 0.431 257 N N 0.403 119.114 118.700 0.019 0.000 2.069 257 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 257 N C 1.874 177.384 175.510 0.001 0.000 1.031 257 N CA 1.734 54.802 53.050 0.029 0.000 0.852 257 N CB -0.419 38.085 38.487 0.028 0.000 1.018 257 N HN 0.332 nan 8.380 nan 0.000 0.423 258 A N 0.854 123.648 122.820 -0.042 0.000 1.902 258 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 258 A C 2.265 179.760 177.584 -0.149 0.000 1.181 258 A CA 1.046 53.046 52.037 -0.061 0.000 0.623 258 A CB -0.761 18.229 19.000 -0.016 0.000 0.818 258 A HN 0.251 nan 8.150 nan 0.000 0.443 259 L N -1.505 119.516 121.223 -0.336 0.000 1.994 259 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 259 L C 2.106 178.744 176.870 -0.386 0.000 1.071 259 L CA 2.049 56.592 54.840 -0.496 0.000 0.745 259 L CB -0.685 40.803 42.059 -0.951 0.000 0.892 259 L HN 0.349 nan 8.230 nan 0.000 0.431 260 F N -0.518 119.313 119.950 -0.197 0.000 2.558 260 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 260 F C 1.790 177.544 175.800 -0.075 0.000 1.119 260 F CA 0.648 58.577 58.000 -0.117 0.000 1.451 260 F CB -0.318 38.619 39.000 -0.104 0.000 1.091 260 F HN 0.157 nan 8.300 nan 0.000 0.563 261 D N -0.414 120.021 120.400 0.059 0.000 2.340 261 D HA 0.117 4.757 4.640 -0.000 0.000 0.220 261 D C 1.958 178.259 176.300 0.001 0.000 1.039 261 D CA 0.940 54.958 54.000 0.031 0.000 0.866 261 D CB -0.065 40.748 40.800 0.021 0.000 0.913 261 D HN 0.281 nan 8.370 nan 0.000 0.523 262 G N 1.363 110.145 108.800 -0.031 0.000 2.143 262 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.248 262 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.248 262 G C 1.110 175.992 174.900 -0.031 0.000 0.991 262 G CA 0.019 45.098 45.100 -0.035 0.000 0.689 262 G HN 0.353 nan 8.290 nan 0.000 0.522 263 R N -0.779 119.700 120.500 -0.036 0.000 2.317 263 R HA 0.418 4.758 4.340 -0.000 0.000 0.208 263 R C 2.051 178.341 176.300 -0.016 0.000 0.914 263 R CA 0.795 56.884 56.100 -0.018 0.000 1.060 263 R CB 0.106 30.402 30.300 -0.006 0.000 1.015 263 R HN 0.578 nan 8.270 nan 0.000 0.498 264 I N -0.469 120.078 120.570 -0.038 0.000 3.534 264 I HA 0.085 4.255 4.170 -0.000 0.000 0.251 264 I C 0.474 176.584 176.117 -0.012 0.000 1.136 264 I CA 0.094 61.384 61.300 -0.017 0.000 1.475 264 I CB 0.307 38.298 38.000 -0.016 0.000 1.526 264 I HN -0.101 nan 8.210 nan 0.000 0.454 265 L N 1.843 123.042 121.223 -0.040 0.000 2.334 265 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 265 L C -0.639 176.212 176.870 -0.031 0.000 1.036 265 L CA -0.965 53.860 54.840 -0.026 0.000 0.807 265 L CB 1.129 43.157 42.059 -0.050 0.000 1.231 265 L HN 0.249 nan 8.230 nan 0.000 0.438 266 D N 0.258 120.651 120.400 -0.012 0.000 2.372 266 D HA -0.060 4.580 4.640 -0.000 0.000 0.243 266 D C 0.643 176.936 176.300 -0.012 0.000 1.297 266 D CA -0.212 53.782 54.000 -0.009 0.000 0.958 266 D CB 0.584 41.384 40.800 0.000 0.000 1.114 266 D HN 0.530 nan 8.370 nan 0.000 0.496 267 Q N -0.852 118.945 119.800 -0.004 0.000 2.050 267 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 267 Q C 1.708 177.734 176.000 0.044 0.000 0.980 267 Q CA 1.430 57.241 55.803 0.012 0.000 0.840 267 Q CB -0.077 28.659 28.738 -0.002 0.000 0.898 267 Q HN 0.362 nan 8.270 nan 0.000 0.424 268 K N 0.607 121.016 120.400 0.014 0.000 2.020 268 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 268 K C 1.957 178.617 176.600 0.099 0.000 1.050 268 K CA 1.640 57.952 56.287 0.042 0.000 0.929 268 K CB -0.154 32.341 32.500 -0.008 0.000 0.714 268 K HN -0.012 nan 8.250 nan 0.000 0.443 269 R N -0.019 120.481 120.500 0.000 0.000 2.092 269 R HA -0.002 4.337 4.340 -0.000 0.000 0.231 269 R C 2.162 178.324 176.300 -0.231 0.000 1.119 269 R CA 1.017 57.032 56.100 -0.142 0.000 0.970 269 R CB -0.890 29.353 30.300 -0.095 0.000 0.864 269 R HN 0.270 nan 8.270 nan 0.000 0.440 270 L N -0.663 120.496 121.223 -0.107 0.000 2.046 270 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 270 L C 1.891 178.739 176.870 -0.037 0.000 1.077 270 L CA 1.683 56.450 54.840 -0.122 0.000 0.747 270 L CB -0.666 41.330 42.059 -0.104 0.000 0.896 270 L HN 0.324 nan 8.230 nan 0.000 0.432 271 W N 0.661 121.893 121.300 -0.113 0.000 2.335 271 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 271 W C 2.350 178.840 176.519 -0.048 0.000 1.213 271 W CA 1.929 59.240 57.345 -0.058 0.000 1.274 271 W CB -0.027 29.409 29.460 -0.041 0.000 1.148 271 W HN 0.137 nan 8.180 nan 0.000 0.498 272 E N -0.004 120.223 120.200 0.045 0.000 2.070 272 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 272 E C 2.148 178.671 176.600 -0.129 0.000 1.004 272 E CA 2.013 58.298 56.400 -0.192 0.000 0.805 272 E CB -0.942 28.645 29.700 -0.189 0.000 0.744 272 E HN 0.468 nan 8.360 nan 0.000 0.451 273 M N 0.446 119.932 119.600 -0.190 0.000 2.099 273 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 273 M C 2.204 178.495 176.300 -0.015 0.000 1.067 273 M CA 1.839 57.123 55.300 -0.027 0.000 1.124 273 M CB 0.054 32.589 32.600 -0.108 0.000 1.353 273 M HN -0.032 nan 8.290 nan 0.000 0.410 274 K N -2.603 117.739 120.400 -0.097 0.000 2.367 274 K HA 0.061 4.381 4.320 -0.000 0.000 0.195 274 K C 0.424 176.954 176.600 -0.117 0.000 1.060 274 K CA 0.626 56.887 56.287 -0.043 0.000 1.022 274 K CB 0.453 32.978 32.500 0.043 0.000 0.894 274 K HN 0.173 nan 8.250 nan 0.000 0.540 275 D N 0.426 120.622 120.400 -0.339 0.000 2.473 275 D HA -0.020 4.620 4.640 -0.000 0.000 0.242 275 D C -0.219 175.685 176.300 -0.660 0.000 1.106 275 D CA 0.079 53.809 54.000 -0.449 0.000 0.854 275 D CB 0.209 40.738 40.800 -0.452 0.000 1.192 275 D HN 0.062 nan 8.370 nan 0.000 0.503 276 N N 1.961 120.096 118.700 -0.942 0.000 2.895 276 N HA 0.103 4.843 4.740 -0.000 0.000 0.277 276 N C -0.312 175.088 175.510 -0.183 0.000 1.185 276 N CA -0.011 52.634 53.050 -0.674 0.000 1.106 276 N CB -0.648 37.355 38.487 -0.808 0.000 1.422 276 N HN 0.265 nan 8.380 nan 0.000 0.521 277 I N -1.745 118.738 120.570 -0.144 0.000 2.863 277 I HA 0.666 4.836 4.170 -0.000 0.000 0.311 277 I C -0.264 175.838 176.117 -0.025 0.000 1.026 277 I CA -0.836 60.417 61.300 -0.077 0.000 1.077 277 I CB 1.860 39.820 38.000 -0.066 0.000 1.262 277 I HN -0.083 nan 8.210 nan 0.000 0.461 278 K N 2.289 122.682 120.400 -0.011 0.000 2.533 278 K HA 0.535 4.855 4.320 -0.000 0.000 0.272 278 K C -2.810 173.799 176.600 0.016 0.000 0.985 278 K CA -1.676 54.621 56.287 0.016 0.000 0.876 278 K CB 2.149 34.677 32.500 0.046 0.000 1.452 278 K HN 0.337 nan 8.250 nan 0.000 0.439 279 P HA 0.062 nan 4.420 nan 0.000 0.268 279 P C -1.514 175.811 177.300 0.042 0.000 1.208 279 P CA 0.011 63.126 63.100 0.024 0.000 0.777 279 P CB 0.638 32.350 31.700 0.021 0.000 0.875 280 A N 2.191 125.042 122.820 0.051 0.000 2.574 280 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 280 A C -1.888 175.768 177.584 0.120 0.000 1.062 280 A CA -0.404 51.680 52.037 0.078 0.000 0.686 280 A CB 0.954 19.982 19.000 0.048 0.000 1.285 280 A HN 0.414 nan 8.150 nan 0.000 0.403 281 F N 1.587 121.517 119.950 -0.034 0.000 2.507 281 F HA 0.795 5.322 4.527 -0.000 0.000 0.325 281 F C -1.578 174.176 175.800 -0.077 0.000 1.116 281 F CA -1.454 56.502 58.000 -0.073 0.000 0.930 281 F CB 1.432 40.372 39.000 -0.100 0.000 1.146 281 F HN 0.511 nan 8.300 nan 0.000 0.447 282 F N 8.656 127.991 119.950 -1.026 0.000 2.557 282 F HA 0.600 5.127 4.527 -0.000 0.000 0.316 282 F C -2.628 172.321 175.800 -1.419 0.000 1.141 282 F CA -2.332 54.950 58.000 -1.198 0.000 0.922 282 F CB 1.911 40.409 39.000 -0.837 0.000 1.194 282 F HN 0.302 nan 8.300 nan 0.000 0.443 283 P HA 0.265 nan 4.420 nan 0.000 0.278 283 P C -0.339 176.512 177.300 -0.749 0.000 1.238 283 P CA -0.301 62.038 63.100 -1.269 0.000 0.794 283 P CB 1.442 32.378 31.700 -1.272 0.000 0.955 284 G N 0.814 109.490 108.800 -0.207 0.000 4.403 284 G HA2 0.296 4.256 3.960 -0.000 0.000 0.297 284 G HA3 0.296 4.256 3.960 -0.000 0.000 0.297 284 G C 0.528 175.381 174.900 -0.080 0.000 1.325 284 G CA -0.210 44.805 45.100 -0.141 0.000 1.378 284 G HN 0.589 nan 8.290 nan 0.000 0.595 285 S N 0.250 115.877 115.700 -0.121 0.000 2.625 285 S HA 0.173 4.643 4.470 -0.000 0.000 0.262 285 S C 0.878 175.393 174.600 -0.142 0.000 1.223 285 S CA -0.494 57.647 58.200 -0.098 0.000 0.993 285 S CB 0.904 64.040 63.200 -0.106 0.000 1.051 285 S HN 0.109 nan 8.310 nan 0.000 0.562 286 N N 0.350 118.933 118.700 -0.195 0.000 2.295 286 N HA 0.224 4.964 4.740 -0.000 0.000 0.221 286 N C -0.709 174.656 175.510 -0.243 0.000 1.129 286 N CA 0.004 52.884 53.050 -0.283 0.000 0.836 286 N CB -0.011 38.119 38.487 -0.595 0.000 1.040 286 N HN 0.549 nan 8.380 nan 0.000 0.494 287 T N 0.076 114.520 114.554 -0.183 0.000 2.901 287 T HA 0.167 4.517 4.350 -0.000 0.000 0.301 287 T C 1.652 176.300 174.700 -0.086 0.000 1.012 287 T CA -0.211 61.801 62.100 -0.146 0.000 1.135 287 T CB 1.443 70.216 68.868 -0.159 0.000 0.936 287 T HN 0.105 nan 8.240 nan 0.000 0.539 288 V N -0.441 119.432 119.914 -0.067 0.000 3.497 288 V HA 0.802 4.922 4.120 -0.000 0.000 0.272 288 V C 0.329 176.416 176.094 -0.011 0.000 1.474 288 V CA 0.264 62.547 62.300 -0.029 0.000 1.025 288 V CB -0.459 31.340 31.823 -0.040 0.000 0.820 288 V HN 1.001 nan 8.190 nan 0.000 0.437 289 A N 1.504 124.311 122.820 -0.022 0.000 2.601 289 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 289 A C -1.415 176.160 177.584 -0.015 0.000 1.075 289 A CA -0.115 51.916 52.037 -0.010 0.000 0.671 289 A CB 1.294 20.286 19.000 -0.014 0.000 1.277 289 A HN 0.657 nan 8.150 nan 0.000 0.417 290 N N 0.373 119.072 118.700 -0.002 0.000 2.277 290 N HA 0.597 5.337 4.740 -0.000 0.000 0.286 290 N C 0.072 175.557 175.510 -0.042 0.000 1.140 290 N CA 0.010 53.063 53.050 0.006 0.000 0.799 290 N CB 1.880 40.416 38.487 0.082 0.000 1.596 290 N HN 0.900 nan 8.380 nan 0.000 0.473 291 G N 0.165 108.939 108.800 -0.043 0.000 3.411 291 G HA2 0.201 4.161 3.960 -0.000 0.000 0.186 291 G HA3 0.201 4.161 3.960 -0.000 0.000 0.186 291 G C -0.752 173.995 174.900 -0.255 0.000 1.766 291 G CA 0.009 45.047 45.100 -0.104 0.000 0.971 291 G HN 0.687 nan 8.290 nan 0.000 0.590 292 H N -1.020 118.104 119.070 0.089 0.000 2.336 292 H HA 0.506 5.062 4.556 -0.000 0.000 0.230 292 H C 0.722 176.217 175.328 0.279 0.000 1.426 292 H CA 0.090 56.241 56.048 0.172 0.000 1.359 292 H CB 0.702 30.599 29.762 0.225 0.000 1.555 292 H HN 0.857 nan 8.280 nan 0.000 0.512 293 G N 0.471 109.468 108.800 0.329 0.000 2.367 293 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.181 293 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.181 293 G C -0.386 174.703 174.900 0.315 0.000 1.000 293 G CA -0.536 44.782 45.100 0.363 0.000 0.693 293 G HN 0.348 nan 8.290 nan 0.000 0.480 294 L N 1.207 122.570 121.223 0.234 0.000 2.401 294 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 294 L C 0.106 177.018 176.870 0.070 0.000 0.991 294 L CA -1.106 53.845 54.840 0.186 0.000 0.818 294 L CB 2.177 44.335 42.059 0.164 0.000 1.321 294 L HN -0.008 nan 8.230 nan 0.000 0.413 295 L N 2.808 123.999 121.223 -0.054 0.000 2.360 295 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 295 L C -0.614 176.226 176.870 -0.050 0.000 1.057 295 L CA -0.758 54.008 54.840 -0.123 0.000 0.803 295 L CB 1.667 43.534 42.059 -0.321 0.000 1.207 295 L HN 0.361 nan 8.230 nan 0.000 0.445 296 L N 3.536 124.731 121.223 -0.048 0.000 2.262 296 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 296 L C -0.647 176.184 176.870 -0.064 0.000 1.035 296 L CA 0.123 54.944 54.840 -0.032 0.000 0.820 296 L CB 0.820 42.866 42.059 -0.022 0.000 1.204 296 L HN 0.513 nan 8.230 nan 0.000 0.424 297 M N 5.446 125.013 119.600 -0.054 0.000 2.253 297 M HA 0.547 5.027 4.480 -0.000 0.000 0.314 297 M C -0.441 175.732 176.300 -0.212 0.000 1.019 297 M CA -0.561 54.657 55.300 -0.137 0.000 0.932 297 M CB 1.997 34.556 32.600 -0.069 0.000 1.606 297 M HN 0.416 nan 8.290 nan 0.000 0.430 298 R N 2.241 122.518 120.500 -0.372 0.000 2.312 298 R HA 0.422 4.762 4.340 -0.000 0.000 0.311 298 R C -1.563 174.377 176.300 -0.601 0.000 1.004 298 R CA -0.389 55.521 56.100 -0.316 0.000 0.902 298 R CB 1.076 31.265 30.300 -0.186 0.000 1.073 298 R HN 0.611 nan 8.270 nan 0.000 0.457 299 Y N 1.372 121.644 120.300 -0.047 0.000 2.787 299 Y HA 0.217 4.767 4.550 -0.000 0.000 0.352 299 Y C 1.130 177.005 175.900 -0.042 0.000 1.027 299 Y CA 0.134 58.205 58.100 -0.048 0.000 1.219 299 Y CB 1.360 39.784 38.460 -0.059 0.000 1.110 299 Y HN 1.063 nan 8.280 nan 0.000 0.614 300 G N 1.454 110.274 108.800 0.034 0.000 2.629 300 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.313 300 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.313 300 G C 1.382 176.289 174.900 0.012 0.000 1.217 300 G CA 0.848 45.959 45.100 0.019 0.000 0.994 300 G HN 0.894 nan 8.290 nan 0.000 0.549 301 S N -0.161 115.548 115.700 0.015 0.000 2.603 301 S HA 0.524 4.994 4.470 -0.000 0.000 0.220 301 S C 0.942 175.550 174.600 0.014 0.000 0.967 301 S CA 1.188 59.393 58.200 0.008 0.000 0.920 301 S CB 0.170 63.371 63.200 0.001 0.000 0.773 301 S HN 0.957 nan 8.310 nan 0.000 0.529 302 S N 1.224 116.946 115.700 0.038 0.000 2.638 302 S HA 0.556 5.026 4.470 -0.000 0.000 0.298 302 S C -0.567 174.080 174.600 0.078 0.000 1.111 302 S CA -0.763 57.464 58.200 0.045 0.000 1.027 302 S CB 1.511 64.735 63.200 0.041 0.000 1.064 302 S HN 0.466 nan 8.310 nan 0.000 0.525 303 E N 1.110 121.343 120.200 0.056 0.000 2.275 303 E HA 0.414 4.764 4.350 -0.000 0.000 0.270 303 E C -1.384 175.249 176.600 0.055 0.000 0.882 303 E CA -0.405 56.033 56.400 0.063 0.000 0.758 303 E CB 1.633 31.339 29.700 0.009 0.000 1.195 303 E HN 0.388 nan 8.360 nan 0.000 0.419 304 L N 3.004 124.299 121.223 0.120 0.000 2.309 304 L HA 0.458 4.798 4.340 -0.000 0.000 0.282 304 L C -0.155 176.725 176.870 0.018 0.000 1.036 304 L CA -0.677 54.189 54.840 0.042 0.000 0.806 304 L CB 1.114 43.226 42.059 0.089 0.000 1.220 304 L HN 0.285 nan 8.230 nan 0.000 0.429 305 K N 2.607 122.987 120.400 -0.034 0.000 2.293 305 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 305 K C 0.029 176.707 176.600 0.131 0.000 1.010 305 K CA -0.268 56.053 56.287 0.057 0.000 0.875 305 K CB 2.026 34.602 32.500 0.126 0.000 1.106 305 K HN 0.872 nan 8.250 nan 0.000 0.450 306 G N 1.651 110.534 108.800 0.139 0.000 2.623 306 G HA2 0.109 4.069 3.960 -0.000 0.000 0.085 306 G HA3 0.109 4.069 3.960 -0.000 0.000 0.085 306 G C -1.444 173.558 174.900 0.171 0.000 1.116 306 G CA -0.264 44.946 45.100 0.184 0.000 1.200 306 G HN 0.534 nan 8.290 nan 0.000 0.556 307 H N -1.052 118.047 119.070 0.049 0.000 3.003 307 H HA 0.552 5.108 4.556 -0.000 0.000 0.327 307 H C -1.356 173.940 175.328 -0.054 0.000 1.353 307 H CA -0.072 55.972 56.048 -0.006 0.000 1.142 307 H CB 1.858 31.628 29.762 0.014 0.000 1.864 307 H HN 0.765 nan 8.280 nan 0.000 0.529 308 L N -0.116 121.140 121.223 0.055 0.000 2.322 308 L HA 0.940 5.280 4.340 -0.000 0.000 0.269 308 L C 0.047 176.902 176.870 -0.025 0.000 1.012 308 L CA -0.650 54.162 54.840 -0.048 0.000 0.815 308 L CB 2.000 43.923 42.059 -0.225 0.000 1.295 308 L HN 0.613 nan 8.230 nan 0.000 0.438 309 G N 0.700 109.466 108.800 -0.058 0.000 2.662 309 G HA2 0.657 4.617 3.960 -0.000 0.000 0.302 309 G HA3 0.657 4.617 3.960 -0.000 0.000 0.302 309 G C -1.585 173.299 174.900 -0.025 0.000 1.389 309 G CA -0.501 44.570 45.100 -0.049 0.000 0.998 309 G HN 0.621 nan 8.290 nan 0.000 0.502 310 Q N 1.238 121.032 119.800 -0.009 0.000 2.303 310 Q HA 0.563 4.903 4.340 -0.000 0.000 0.267 310 Q C -1.248 174.770 176.000 0.030 0.000 1.011 310 Q CA -0.459 55.371 55.803 0.045 0.000 0.740 310 Q CB 2.985 31.793 28.738 0.116 0.000 1.250 310 Q HN 0.570 nan 8.270 nan 0.000 0.458 311 I N 2.151 122.742 120.570 0.035 0.000 2.769 311 I HA 0.452 4.622 4.170 -0.000 0.000 0.298 311 I C -2.537 173.576 176.117 -0.007 0.000 1.128 311 I CA -2.732 58.565 61.300 -0.006 0.000 1.031 311 I CB 2.709 40.734 38.000 0.042 0.000 1.235 311 I HN 0.355 nan 8.210 nan 0.000 0.423 312 P HA 0.082 nan 4.420 nan 0.000 0.251 312 P C 0.434 177.646 177.300 -0.146 0.000 1.154 312 P CA 1.413 64.482 63.100 -0.051 0.000 0.805 312 P CB 0.018 31.722 31.700 0.007 0.000 0.759 313 G N 2.388 111.153 108.800 -0.059 0.000 2.258 313 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 313 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 313 G C -0.017 174.991 174.900 0.181 0.000 1.006 313 G CA -0.363 44.715 45.100 -0.037 0.000 0.620 313 G HN 0.649 nan 8.290 nan 0.000 0.511 314 H N 0.873 119.981 119.070 0.064 0.000 2.587 314 H HA 0.560 5.116 4.556 -0.000 0.000 0.325 314 H C -0.828 174.538 175.328 0.064 0.000 1.012 314 H CA -0.260 55.864 56.048 0.127 0.000 1.213 314 H CB 1.609 31.490 29.762 0.198 0.000 1.431 314 H HN 0.128 nan 8.280 nan 0.000 0.492 315 T N 2.801 117.440 114.554 0.141 0.000 2.840 315 T HA 0.299 4.649 4.350 -0.000 0.000 0.287 315 T C -0.375 174.304 174.700 -0.035 0.000 0.991 315 T CA -0.929 61.203 62.100 0.052 0.000 0.964 315 T CB 1.086 69.986 68.868 0.053 0.000 0.954 315 T HN 0.628 nan 8.240 nan 0.000 0.438 316 S N 3.035 118.707 115.700 -0.047 0.000 2.568 316 S HA 0.841 5.311 4.470 -0.000 0.000 0.293 316 S C -0.935 173.628 174.600 -0.062 0.000 1.089 316 S CA -1.008 57.136 58.200 -0.092 0.000 0.945 316 S CB 1.417 64.562 63.200 -0.092 0.000 1.077 316 S HN 0.505 nan 8.310 nan 0.000 0.485 317 I N 2.844 123.370 120.570 -0.074 0.000 2.478 317 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 317 I C -0.359 175.735 176.117 -0.037 0.000 1.042 317 I CA -0.659 60.615 61.300 -0.044 0.000 1.067 317 I CB 1.596 39.560 38.000 -0.060 0.000 1.233 317 I HN 0.984 nan 8.210 nan 0.000 0.431 318 M N 5.014 124.626 119.600 0.019 0.000 2.602 318 M HA 0.996 5.476 4.480 -0.000 0.000 0.312 318 M C -0.397 175.930 176.300 0.046 0.000 1.181 318 M CA -0.266 55.058 55.300 0.040 0.000 0.910 318 M CB 3.074 35.740 32.600 0.111 0.000 1.723 318 M HN 0.561 nan 8.290 nan 0.000 0.459 319 G N 1.372 110.178 108.800 0.011 0.000 2.338 319 G HA2 0.463 4.423 3.960 -0.000 0.000 0.295 319 G HA3 0.463 4.423 3.960 -0.000 0.000 0.295 319 G C -2.504 172.311 174.900 -0.142 0.000 1.461 319 G CA -1.160 43.928 45.100 -0.020 0.000 0.817 319 G HN 0.984 nan 8.290 nan 0.000 0.556 320 R N 0.284 120.586 120.500 -0.329 0.000 2.514 320 R HA 0.567 4.907 4.340 -0.000 0.000 0.301 320 R C -1.256 174.798 176.300 -0.410 0.000 0.962 320 R CA -0.677 55.105 56.100 -0.530 0.000 0.882 320 R CB 1.678 31.195 30.300 -1.305 0.000 1.143 320 R HN 0.410 nan 8.270 nan 0.000 0.452 321 D N 3.311 123.544 120.400 -0.278 0.000 2.411 321 D HA 0.060 4.700 4.640 -0.000 0.000 0.225 321 D C -0.032 176.155 176.300 -0.189 0.000 1.156 321 D CA 0.039 53.929 54.000 -0.183 0.000 0.874 321 D CB 1.029 41.756 40.800 -0.122 0.000 1.034 321 D HN 0.702 nan 8.370 nan 0.000 0.502 322 E N 2.226 122.317 120.200 -0.181 0.000 2.265 322 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 322 E C 1.146 177.707 176.600 -0.066 0.000 0.996 322 E CA 0.762 57.085 56.400 -0.128 0.000 0.832 322 E CB 0.470 30.133 29.700 -0.063 0.000 0.756 322 E HN 0.636 nan 8.360 nan 0.000 0.491 323 E N 0.003 120.169 120.200 -0.056 0.000 2.047 323 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 323 E C 2.238 178.815 176.600 -0.037 0.000 0.987 323 E CA 1.774 58.154 56.400 -0.035 0.000 0.799 323 E CB -0.021 29.663 29.700 -0.027 0.000 0.752 323 E HN 0.321 nan 8.360 nan 0.000 0.449 324 T N -3.449 111.074 114.554 -0.051 0.000 3.037 324 T HA 0.257 4.607 4.350 -0.000 0.000 0.252 324 T C 1.578 176.246 174.700 -0.052 0.000 1.073 324 T CA 0.589 62.661 62.100 -0.046 0.000 1.091 324 T CB 0.731 69.569 68.868 -0.049 0.000 0.935 324 T HN 0.307 nan 8.240 nan 0.000 0.488 325 G N 1.535 110.289 108.800 -0.076 0.000 2.157 325 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.248 325 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.248 325 G C 0.287 175.130 174.900 -0.096 0.000 0.979 325 G CA -0.080 44.971 45.100 -0.083 0.000 0.650 325 G HN 1.162 nan 8.290 nan 0.000 0.529 326 A N -0.133 122.627 122.820 -0.100 0.000 2.425 326 A HA 0.841 5.161 4.320 -0.000 0.000 0.249 326 A C 0.670 178.176 177.584 -0.130 0.000 1.084 326 A CA 1.147 53.128 52.037 -0.094 0.000 0.781 326 A CB 0.726 19.675 19.000 -0.085 0.000 1.019 326 A HN 2.133 nan 8.150 nan 0.000 0.490 327 A N 1.804 124.565 122.820 -0.098 0.000 2.386 327 A HA 0.749 5.069 4.320 -0.000 0.000 0.311 327 A C -0.691 176.857 177.584 -0.061 0.000 1.068 327 A CA -0.473 51.504 52.037 -0.101 0.000 0.743 327 A CB 0.940 19.898 19.000 -0.070 0.000 1.258 327 A HN 2.024 nan 8.150 nan 0.000 0.429 328 L N -0.400 120.785 121.223 -0.063 0.000 2.409 328 L HA 1.035 5.375 4.340 -0.000 0.000 0.255 328 L C -0.901 175.952 176.870 -0.028 0.000 1.027 328 L CA -0.858 53.952 54.840 -0.049 0.000 0.834 328 L CB 2.090 44.094 42.059 -0.093 0.000 1.426 328 L HN 0.663 nan 8.230 nan 0.000 0.411 329 M N 2.747 122.332 119.600 -0.026 0.000 2.183 329 M HA 0.662 5.142 4.480 -0.000 0.000 0.277 329 M C -2.332 173.918 176.300 -0.083 0.000 0.995 329 M CA -0.566 54.713 55.300 -0.036 0.000 0.969 329 M CB 1.729 34.332 32.600 0.006 0.000 1.659 329 M HN 0.795 nan 8.290 nan 0.000 0.462 330 L N 6.371 127.519 121.223 -0.126 0.000 2.333 330 L HA 0.822 5.162 4.340 -0.000 0.000 0.280 330 L C -1.769 174.960 176.870 -0.235 0.000 1.004 330 L CA -0.391 54.349 54.840 -0.167 0.000 0.820 330 L CB 1.106 43.064 42.059 -0.168 0.000 1.247 330 L HN 0.838 nan 8.230 nan 0.000 0.416 331 I N 4.737 125.086 120.570 -0.368 0.000 2.499 331 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 331 I C -0.800 175.036 176.117 -0.468 0.000 1.048 331 I CA -0.590 60.371 61.300 -0.564 0.000 1.062 331 I CB 2.039 39.319 38.000 -1.200 0.000 1.238 331 I HN 0.599 nan 8.210 nan 0.000 0.426 332 Q N 4.348 124.025 119.800 -0.206 0.000 2.266 332 Q HA 0.408 4.748 4.340 -0.000 0.000 0.261 332 Q C -0.532 175.559 176.000 0.152 0.000 0.985 332 Q CA -0.897 54.912 55.803 0.009 0.000 0.873 332 Q CB 1.739 30.529 28.738 0.087 0.000 1.306 332 Q HN 0.657 nan 8.270 nan 0.000 0.447 333 N N 0.662 119.547 118.700 0.309 0.000 2.389 333 N HA 0.080 4.819 4.740 -0.000 0.000 0.237 333 N C -1.112 174.636 175.510 0.397 0.000 1.148 333 N CA -0.347 52.960 53.050 0.429 0.000 0.854 333 N CB 0.627 39.362 38.487 0.413 0.000 1.115 333 N HN 0.333 nan 8.380 nan 0.000 0.492 334 S N -0.946 114.938 115.700 0.308 0.000 2.500 334 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 334 S C 0.058 174.796 174.600 0.229 0.000 1.092 334 S CA -0.673 57.721 58.200 0.323 0.000 1.030 334 S CB 1.865 65.212 63.200 0.245 0.000 1.031 334 S HN 0.556 nan 8.310 nan 0.000 0.483 335 G N 0.757 109.711 108.800 0.256 0.000 2.949 335 G HA2 0.885 4.845 3.960 -0.000 0.000 0.285 335 G HA3 0.885 4.845 3.960 -0.000 0.000 0.285 335 G C -1.477 173.560 174.900 0.229 0.000 1.395 335 G CA -0.470 44.742 45.100 0.186 0.000 0.901 335 G HN 0.978 nan 8.290 nan 0.000 0.519 336 A N -1.956 120.969 122.820 0.176 0.000 2.588 336 A HA 0.766 5.086 4.320 -0.000 0.000 0.290 336 A C 0.830 178.473 177.584 0.097 0.000 1.136 336 A CA 0.392 52.545 52.037 0.193 0.000 0.681 336 A CB 0.946 20.087 19.000 0.235 0.000 1.282 336 A HN 1.763 nan 8.150 nan 0.000 0.421 337 G N -0.854 108.006 108.800 0.100 0.000 2.551 337 G HA2 0.258 4.218 3.960 -0.000 0.000 0.216 337 G HA3 0.258 4.218 3.960 -0.000 0.000 0.216 337 G C 0.050 174.860 174.900 -0.149 0.000 1.137 337 G CA 1.148 46.246 45.100 -0.005 0.000 0.798 337 G HN 0.716 nan 8.290 nan 0.000 0.536 338 D N -1.160 119.191 120.400 -0.082 0.000 2.217 338 D HA 0.371 5.011 4.640 -0.000 0.000 0.243 338 D C 0.693 176.944 176.300 -0.082 0.000 1.054 338 D CA -1.034 52.898 54.000 -0.113 0.000 0.838 338 D CB 0.964 41.774 40.800 0.016 0.000 1.162 338 D HN -0.083 nan 8.370 nan 0.000 0.472 339 F N 1.498 121.458 119.950 0.017 0.000 2.307 339 F HA -0.024 4.503 4.527 -0.000 0.000 0.301 339 F C 2.022 177.826 175.800 0.007 0.000 1.076 339 F CA 0.928 58.922 58.000 -0.009 0.000 1.383 339 F CB -0.129 38.829 39.000 -0.071 0.000 1.055 339 F HN 0.543 nan 8.300 nan 0.000 0.526 340 E N -0.774 119.538 120.200 0.187 0.000 2.481 340 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 340 E C 0.681 177.344 176.600 0.105 0.000 1.027 340 E CA -0.215 56.262 56.400 0.129 0.000 0.900 340 E CB 0.258 30.024 29.700 0.110 0.000 0.993 340 E HN 0.081 nan 8.360 nan 0.000 0.482 341 S N -0.155 115.608 115.700 0.106 0.000 2.572 341 S HA -0.051 4.419 4.470 -0.000 0.000 0.279 341 S C 0.870 175.509 174.600 0.066 0.000 1.341 341 S CA -0.459 57.807 58.200 0.110 0.000 1.043 341 S CB 0.392 63.684 63.200 0.154 0.000 0.887 341 S HN 0.325 nan 8.310 nan 0.000 0.516 342 F N 4.809 124.664 119.950 -0.158 0.000 2.202 342 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 342 F C 1.027 176.617 175.800 -0.350 0.000 1.082 342 F CA 1.512 59.325 58.000 -0.311 0.000 1.313 342 F CB -0.525 38.159 39.000 -0.526 0.000 1.024 342 F HN 0.774 nan 8.300 nan 0.000 0.495 343 Y N -0.998 119.135 120.300 -0.277 0.000 2.561 343 Y HA 0.019 4.569 4.550 -0.000 0.000 0.291 343 Y C 1.776 177.541 175.900 -0.225 0.000 1.141 343 Y CA 0.300 58.148 58.100 -0.420 0.000 1.303 343 Y CB -0.398 37.831 38.460 -0.385 0.000 1.015 343 Y HN 0.177 nan 8.280 nan 0.000 0.547 344 L N 0.511 121.722 121.223 -0.020 0.000 2.416 344 L HA 0.062 4.402 4.340 -0.000 0.000 0.188 344 L C 2.235 179.103 176.870 -0.003 0.000 1.145 344 L CA 1.361 56.219 54.840 0.029 0.000 0.826 344 L CB -0.766 41.348 42.059 0.092 0.000 1.064 344 L HN 0.111 nan 8.230 nan 0.000 0.490 345 K N -1.132 119.278 120.400 0.015 0.000 2.365 345 K HA 0.052 4.372 4.320 -0.000 0.000 0.199 345 K C 1.555 178.149 176.600 -0.010 0.000 1.045 345 K CA 1.174 57.477 56.287 0.025 0.000 0.962 345 K CB -0.644 31.890 32.500 0.057 0.000 0.759 345 K HN 0.299 nan 8.250 nan 0.000 0.469 346 G N 1.209 109.946 108.800 -0.105 0.000 2.679 346 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.212 346 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.212 346 G C 1.301 176.158 174.900 -0.072 0.000 1.137 346 G CA 0.193 45.239 45.100 -0.091 0.000 0.787 346 G HN 0.199 nan 8.290 nan 0.000 0.534 347 V N 1.122 120.978 119.914 -0.097 0.000 2.568 347 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 347 V C 2.247 178.278 176.094 -0.106 0.000 1.072 347 V CA 1.990 64.235 62.300 -0.092 0.000 1.084 347 V CB -0.339 31.452 31.823 -0.054 0.000 0.676 347 V HN 0.409 nan 8.190 nan 0.000 0.469 348 N N -0.137 118.560 118.700 -0.004 0.000 2.396 348 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 348 N C 1.627 177.187 175.510 0.083 0.000 1.028 348 N CA 1.345 54.471 53.050 0.126 0.000 0.893 348 N CB -0.033 38.563 38.487 0.182 0.000 0.967 348 N HN 0.677 nan 8.380 nan 0.000 0.440 349 E N 0.808 121.008 120.200 0.000 0.000 2.028 349 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 349 E C -0.751 175.781 176.600 -0.112 0.000 0.988 349 E CA 0.938 57.336 56.400 -0.005 0.000 0.799 349 E CB -0.769 28.982 29.700 0.086 0.000 0.755 349 E HN 0.363 nan 8.360 nan 0.000 0.447 350 P HA -0.097 nan 4.420 nan 0.000 0.218 350 P C 1.616 178.764 177.300 -0.254 0.000 1.149 350 P CA 0.978 63.902 63.100 -0.293 0.000 0.817 350 P CB 0.037 31.457 31.700 -0.467 0.000 0.785 351 V N 1.300 121.043 119.914 -0.285 0.000 2.287 351 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 351 V C 2.523 178.377 176.094 -0.401 0.000 1.053 351 V CA 2.395 64.456 62.300 -0.398 0.000 1.027 351 V CB -1.373 30.111 31.823 -0.564 0.000 0.646 351 V HN 0.118 nan 8.190 nan 0.000 0.447 352 D N -0.058 120.215 120.400 -0.212 0.000 2.097 352 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 352 D C 2.399 178.659 176.300 -0.066 0.000 0.989 352 D CA 1.145 55.128 54.000 -0.028 0.000 0.827 352 D CB -0.102 40.790 40.800 0.153 0.000 0.966 352 D HN 0.209 nan 8.370 nan 0.000 0.456 353 R N 0.287 120.739 120.500 -0.081 0.000 2.096 353 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 353 R C 2.461 178.694 176.300 -0.111 0.000 1.127 353 R CA 0.388 56.439 56.100 -0.081 0.000 0.968 353 R CB -1.080 29.174 30.300 -0.077 0.000 0.861 353 R HN 0.229 nan 8.270 nan 0.000 0.440 354 V N 1.792 121.612 119.914 -0.157 0.000 2.261 354 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 354 V C 2.553 178.560 176.094 -0.145 0.000 1.047 354 V CA 1.571 63.768 62.300 -0.172 0.000 1.015 354 V CB -0.515 31.180 31.823 -0.213 0.000 0.642 354 V HN 0.180 nan 8.190 nan 0.000 0.446 355 L N -0.427 120.702 121.223 -0.156 0.000 2.079 355 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 355 L C 2.558 179.384 176.870 -0.073 0.000 1.081 355 L CA 1.682 56.451 54.840 -0.119 0.000 0.752 355 L CB -0.675 41.307 42.059 -0.128 0.000 0.896 355 L HN 0.398 nan 8.230 nan 0.000 0.433 356 E N 0.159 120.323 120.200 -0.061 0.000 2.058 356 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 356 E C 2.318 178.890 176.600 -0.047 0.000 0.997 356 E CA 1.295 57.671 56.400 -0.041 0.000 0.801 356 E CB -0.163 29.517 29.700 -0.034 0.000 0.746 356 E HN 0.512 nan 8.360 nan 0.000 0.450 357 A N 0.907 123.689 122.820 -0.062 0.000 1.930 357 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 357 A C 2.142 179.693 177.584 -0.055 0.000 1.175 357 A CA 1.031 53.031 52.037 -0.061 0.000 0.627 357 A CB -0.564 18.388 19.000 -0.080 0.000 0.815 357 A HN 0.147 nan 8.150 nan 0.000 0.443 358 I N -0.533 119.999 120.570 -0.063 0.000 2.127 358 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 358 I C 2.540 178.634 176.117 -0.039 0.000 1.075 358 I CA 2.023 63.292 61.300 -0.052 0.000 1.334 358 I CB -0.264 37.699 38.000 -0.062 0.000 1.040 358 I HN 0.337 nan 8.210 nan 0.000 0.405 359 K N 1.213 121.590 120.400 -0.038 0.000 2.009 359 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 359 K C 1.819 178.405 176.600 -0.024 0.000 1.049 359 K CA 2.157 58.427 56.287 -0.028 0.000 0.929 359 K CB -0.184 32.301 32.500 -0.025 0.000 0.714 359 K HN 0.361 nan 8.250 nan 0.000 0.440 360 N N -0.263 118.422 118.700 -0.026 0.000 2.205 360 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 360 N C 1.607 177.106 175.510 -0.019 0.000 1.015 360 N CA 1.331 54.368 53.050 -0.021 0.000 0.862 360 N CB -0.022 38.451 38.487 -0.023 0.000 0.986 360 N HN 0.281 nan 8.380 nan 0.000 0.429 361 S N 0.397 116.084 115.700 -0.021 0.000 2.496 361 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 361 S C 1.647 176.239 174.600 -0.014 0.000 0.996 361 S CA 0.114 58.303 58.200 -0.017 0.000 0.927 361 S CB 0.109 63.299 63.200 -0.018 0.000 0.774 361 S HN 0.188 nan 8.310 nan 0.000 0.524 362 R N 1.571 122.062 120.500 -0.016 0.000 2.280 362 R HA 0.137 4.477 4.340 -0.000 0.000 0.207 362 R C 0.425 176.718 176.300 -0.011 0.000 1.043 362 R CA 0.813 56.905 56.100 -0.014 0.000 1.006 362 R CB 0.041 30.332 30.300 -0.016 0.000 0.885 362 R HN 0.657 nan 8.270 nan 0.000 0.467 363 S N 0.000 115.694 115.700 -0.010 0.000 2.498 363 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 363 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 363 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 363 S HN 0.000 nan 8.310 nan 0.000 0.517