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 3erp_1_A DATA FIRST_RESID 2 DATA SEQUENCE IYQPDENRYH TMEYRRCGRS GVKLPAISLG LWHNFGDTTR VENSRALLQR DATA SEQUENCE AFDLGITHFD LANNYGPPPG SAECNFGRIL QEDFLPWRDE LIISTKAGYT DATA SEQUENCE MWDGPYGDWG SRKYLIASLD QSLKRMGLEY VDIFYHHRPD PETPLKETMK DATA SEQUENCE ALDHLVRHGK ALYVGISNYP ADLARQAIDI LEDLGTPCLI HQPKYSLFER DATA SEQUENCE WVEDGLLALL QEKGVGSIAF SPLAGGQLTD RYLNXXXXXX XXXXXXXXXX DATA SEQUENCE XXXITADKLE KVRRLNELAA RRGQKLSQMA LAWVLRNDNV TSVLIGASKP DATA SEQUENCE SQIEDAVGML ANRRFSAAEC AEIDAILEGR F 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.175 176.117 0.097 0.000 1.063 2 I CA 0.000 61.349 61.300 0.082 0.000 1.566 2 I CB 0.000 38.042 38.000 0.070 0.000 1.214 3 Y N 6.061 126.345 120.300 -0.027 0.000 2.442 3 Y HA 0.432 4.981 4.550 -0.000 0.000 0.330 3 Y C 0.142 175.986 175.900 -0.093 0.000 1.129 3 Y CA 0.329 58.373 58.100 -0.093 0.000 1.365 3 Y CB 0.701 39.039 38.460 -0.202 0.000 1.233 3 Y HN 0.656 nan 8.280 nan 0.000 0.529 4 Q N 8.939 128.297 119.800 -0.736 0.000 2.339 4 Q HA 0.418 4.759 4.340 0.000 0.000 0.268 4 Q C -2.719 172.638 176.000 -1.071 0.000 1.027 4 Q CA -2.535 52.824 55.803 -0.740 0.000 0.759 4 Q CB 1.504 30.076 28.738 -0.277 0.000 1.244 4 Q HN 0.486 nan 8.270 nan 0.000 0.464 5 P HA -0.076 nan 4.420 nan 0.000 0.265 5 P C -0.723 176.256 177.300 -0.535 0.000 1.193 5 P CA 0.033 62.575 63.100 -0.929 0.000 0.765 5 P CB 0.483 31.579 31.700 -1.006 0.000 0.823 6 D N 2.647 122.826 120.400 -0.369 0.000 2.487 6 D HA -0.088 4.552 4.640 0.000 0.000 0.243 6 D C 1.252 177.400 176.300 -0.253 0.000 1.154 6 D CA 0.235 54.091 54.000 -0.240 0.000 0.876 6 D CB 0.675 41.378 40.800 -0.161 0.000 1.161 6 D HN 0.504 nan 8.370 nan 0.000 0.478 7 E N 2.647 122.757 120.200 -0.150 0.000 2.333 7 E HA -0.219 4.131 4.350 0.000 0.000 0.198 7 E C 0.935 177.522 176.600 -0.021 0.000 1.007 7 E CA 0.678 57.030 56.400 -0.080 0.000 0.845 7 E CB -0.101 29.588 29.700 -0.018 0.000 0.766 7 E HN 0.364 nan 8.360 nan 0.000 0.507 8 N N 1.093 119.780 118.700 -0.021 0.000 2.251 8 N HA 0.015 4.756 4.740 0.000 0.000 0.217 8 N C 1.463 176.970 175.510 -0.004 0.000 1.124 8 N CA -0.142 52.976 53.050 0.112 0.000 0.843 8 N CB 0.166 38.697 38.487 0.073 0.000 1.024 8 N HN 0.308 nan 8.380 nan 0.000 0.501 9 R N -0.491 119.863 120.500 -0.244 0.000 2.115 9 R HA -0.126 4.215 4.340 0.000 0.000 0.230 9 R C 0.423 176.496 176.300 -0.379 0.000 1.111 9 R CA 1.183 57.035 56.100 -0.413 0.000 0.976 9 R CB -0.581 29.263 30.300 -0.759 0.000 0.870 9 R HN 0.192 nan 8.270 nan 0.000 0.445 10 Y N 0.570 120.803 120.300 -0.112 0.000 2.490 10 Y HA 0.144 4.694 4.550 -0.000 0.000 0.281 10 Y C 1.105 176.910 175.900 -0.159 0.000 1.174 10 Y CA 0.158 58.207 58.100 -0.084 0.000 1.295 10 Y CB -0.070 38.279 38.460 -0.185 0.000 1.062 10 Y HN 0.248 nan 8.280 nan 0.000 0.522 11 H N -2.736 116.418 119.070 0.140 0.000 2.553 11 H HA 0.055 4.611 4.556 0.000 0.000 0.276 11 H C 1.781 177.146 175.328 0.061 0.000 0.979 11 H CA 1.210 57.317 56.048 0.098 0.000 1.268 11 H CB 0.351 30.144 29.762 0.051 0.000 1.450 11 H HN 0.045 nan 8.280 nan 0.000 0.527 12 T N 0.567 115.196 114.554 0.125 0.000 3.113 12 T HA 0.070 4.420 4.350 0.000 0.000 0.256 12 T C 0.245 174.949 174.700 0.007 0.000 1.131 12 T CA 0.472 62.604 62.100 0.053 0.000 1.074 12 T CB 0.020 68.897 68.868 0.016 0.000 0.944 12 T HN 0.049 nan 8.240 nan 0.000 0.516 13 M N 1.330 120.926 119.600 -0.005 0.000 2.518 13 M HA 0.433 4.913 4.480 0.000 0.000 0.300 13 M C -1.107 175.022 176.300 -0.284 0.000 1.175 13 M CA -1.250 53.943 55.300 -0.178 0.000 0.890 13 M CB 2.148 34.577 32.600 -0.286 0.000 1.710 13 M HN -0.118 nan 8.290 nan 0.000 0.453 14 E N 2.386 122.385 120.200 -0.335 0.000 2.249 14 E HA 0.347 4.697 4.350 0.000 0.000 0.280 14 E C -1.826 174.455 176.600 -0.531 0.000 1.016 14 E CA -0.302 55.942 56.400 -0.260 0.000 0.830 14 E CB 0.828 30.459 29.700 -0.115 0.000 1.081 14 E HN 0.704 nan 8.360 nan 0.000 0.395 15 Y N 2.518 122.840 120.300 0.036 0.000 2.352 15 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 15 Y C -0.016 175.889 175.900 0.009 0.000 0.992 15 Y CA -0.868 57.248 58.100 0.026 0.000 1.100 15 Y CB 1.735 40.207 38.460 0.020 0.000 1.192 15 Y HN 0.342 nan 8.280 nan 0.000 0.458 16 R N 1.962 122.527 120.500 0.108 0.000 2.534 16 R HA 0.433 4.773 4.340 0.000 0.000 0.301 16 R C -0.726 175.596 176.300 0.037 0.000 0.961 16 R CA -1.123 55.007 56.100 0.051 0.000 0.871 16 R CB 2.184 32.496 30.300 0.020 0.000 1.170 16 R HN 0.626 nan 8.270 nan 0.000 0.446 17 R N 1.699 122.210 120.500 0.018 0.000 2.489 17 R HA 0.026 4.367 4.340 0.000 0.000 0.287 17 R C -0.439 175.846 176.300 -0.025 0.000 1.053 17 R CA 0.036 56.133 56.100 -0.007 0.000 1.036 17 R CB 0.535 30.830 30.300 -0.009 0.000 0.966 17 R HN 0.599 nan 8.270 nan 0.000 0.432 18 C N 6.756 126.024 119.300 -0.053 0.000 2.345 18 C HA 0.452 4.913 4.460 0.000 0.000 0.349 18 C C 1.162 176.113 174.990 -0.065 0.000 1.130 18 C CA 0.857 59.833 59.018 -0.070 0.000 1.574 18 C CB -1.860 25.802 27.740 -0.129 0.000 2.108 18 C HN 1.074 nan 8.230 nan 0.000 0.516 19 G N 6.332 115.106 108.800 -0.043 0.000 2.574 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.282 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.282 19 G C -0.113 174.768 174.900 -0.033 0.000 1.257 19 G CA -0.272 44.806 45.100 -0.037 0.000 0.956 19 G HN 0.865 nan 8.290 nan 0.000 0.560 20 R N 1.277 121.761 120.500 -0.027 0.000 2.522 20 R HA 0.552 4.892 4.340 0.000 0.000 0.290 20 R C 0.320 176.610 176.300 -0.017 0.000 1.216 20 R CA 0.453 56.541 56.100 -0.019 0.000 1.250 20 R CB 0.672 30.964 30.300 -0.013 0.000 1.143 20 R HN 0.902 nan 8.270 nan 0.000 0.553 21 S N -1.158 114.527 115.700 -0.025 0.000 2.752 21 S HA 0.432 4.902 4.470 0.000 0.000 0.284 21 S C 0.654 175.242 174.600 -0.020 0.000 1.189 21 S CA -0.626 57.561 58.200 -0.021 0.000 0.835 21 S CB 1.415 64.568 63.200 -0.077 0.000 1.192 21 S HN 0.352 nan 8.310 nan 0.000 0.506 22 G N -0.224 108.576 108.800 0.000 0.000 3.042 22 G HA2 0.371 4.331 3.960 0.000 0.000 0.212 22 G HA3 0.371 4.331 3.960 0.000 0.000 0.212 22 G C -0.098 174.781 174.900 -0.034 0.000 1.166 22 G CA 0.112 45.214 45.100 0.003 0.000 0.767 22 G HN 0.667 nan 8.290 nan 0.000 0.546 23 V N 1.203 121.049 119.914 -0.112 0.000 2.432 23 V HA 0.288 4.408 4.120 0.000 0.000 0.275 23 V C -0.181 175.853 176.094 -0.099 0.000 1.043 23 V CA -0.521 61.683 62.300 -0.159 0.000 0.925 23 V CB 1.327 32.927 31.823 -0.371 0.000 0.985 23 V HN 0.145 nan 8.190 nan 0.000 0.466 24 K N 5.967 126.338 120.400 -0.049 0.000 2.293 24 K HA 0.588 4.908 4.320 0.000 0.000 0.267 24 K C -0.941 175.703 176.600 0.074 0.000 1.010 24 K CA -0.443 55.857 56.287 0.023 0.000 0.875 24 K CB 1.656 34.195 32.500 0.064 0.000 1.106 24 K HN 0.511 nan 8.250 nan 0.000 0.450 25 L N 4.733 125.996 121.223 0.067 0.000 2.379 25 L HA 0.407 4.747 4.340 0.000 0.000 0.269 25 L C -1.917 175.064 176.870 0.185 0.000 1.084 25 L CA -2.297 52.599 54.840 0.093 0.000 0.802 25 L CB 0.959 43.023 42.059 0.009 0.000 1.175 25 L HN 0.391 nan 8.230 nan 0.000 0.448 26 P HA -0.011 nan 4.420 nan 0.000 0.269 26 P C -0.015 177.261 177.300 -0.040 0.000 1.209 26 P CA -0.118 62.965 63.100 -0.029 0.000 0.776 26 P CB 1.006 32.735 31.700 0.048 0.000 0.876 27 A N 4.232 126.976 122.820 -0.127 0.000 1.940 27 A HA -0.068 4.252 4.320 0.000 0.000 0.219 27 A C 1.216 178.795 177.584 -0.008 0.000 1.176 27 A CA 1.313 53.319 52.037 -0.052 0.000 0.631 27 A CB -0.575 18.383 19.000 -0.070 0.000 0.814 27 A HN 0.497 nan 8.150 nan 0.000 0.446 28 I N 0.449 121.010 120.570 -0.016 0.000 2.339 28 I HA 0.384 4.554 4.170 0.000 0.000 0.290 28 I C -0.352 175.789 176.117 0.041 0.000 0.994 28 I CA -0.087 61.225 61.300 0.019 0.000 1.191 28 I CB 1.068 39.077 38.000 0.015 0.000 1.343 28 I HN -0.037 nan 8.210 nan 0.000 0.458 29 S N 5.941 121.676 115.700 0.059 0.000 2.578 29 S HA 0.675 5.145 4.470 0.000 0.000 0.301 29 S C -0.624 173.985 174.600 0.014 0.000 1.091 29 S CA -0.570 57.654 58.200 0.040 0.000 1.032 29 S CB 2.491 65.757 63.200 0.109 0.000 1.064 29 S HN 0.441 nan 8.310 nan 0.000 0.508 30 L N 2.292 123.517 121.223 0.003 0.000 2.296 30 L HA 0.764 5.105 4.340 0.000 0.000 0.286 30 L C 0.204 177.077 176.870 0.003 0.000 1.023 30 L CA 0.034 54.921 54.840 0.078 0.000 0.812 30 L CB 0.747 42.958 42.059 0.254 0.000 1.223 30 L HN 0.720 nan 8.230 nan 0.000 0.421 31 G N 4.228 113.025 108.800 -0.004 0.000 2.389 31 G HA2 0.495 4.455 3.960 0.000 0.000 0.317 31 G HA3 0.495 4.455 3.960 0.000 0.000 0.317 31 G C -0.272 174.588 174.900 -0.067 0.000 1.137 31 G CA -0.488 44.601 45.100 -0.018 0.000 0.870 31 G HN 0.579 nan 8.290 nan 0.000 0.496 32 L N 1.355 122.504 121.223 -0.124 0.000 2.872 32 L HA 0.265 4.605 4.340 0.000 0.000 0.245 32 L C 1.546 178.358 176.870 -0.097 0.000 1.211 32 L CA -0.535 54.152 54.840 -0.256 0.000 1.013 32 L CB -0.081 41.644 42.059 -0.557 0.000 1.326 32 L HN 0.795 nan 8.230 nan 0.000 0.525 33 W N 0.720 121.630 121.300 -0.651 0.000 2.318 33 W HA -0.150 4.510 4.660 -0.000 0.000 0.313 33 W C 0.814 176.860 176.519 -0.787 0.000 1.221 33 W CA 1.489 58.049 57.345 -1.309 0.000 1.266 33 W CB 0.013 28.848 29.460 -1.042 0.000 1.150 33 W HN 0.126 nan 8.180 nan 0.000 0.496 34 H N -0.031 118.940 119.070 -0.165 0.000 2.622 34 H HA 0.225 4.781 4.556 0.000 0.000 0.363 34 H C 0.608 175.948 175.328 0.020 0.000 1.151 34 H CA -0.200 55.714 56.048 -0.223 0.000 1.184 34 H CB 1.355 30.859 29.762 -0.430 0.000 1.643 34 H HN -0.057 nan 8.280 nan 0.000 0.531 35 N N 0.856 119.591 118.700 0.058 0.000 2.967 35 N HA -0.187 4.553 4.740 0.000 0.000 0.241 35 N C -0.242 174.987 175.510 -0.468 0.000 0.983 35 N CA 0.745 53.692 53.050 -0.172 0.000 0.918 35 N CB -1.384 36.967 38.487 -0.226 0.000 1.109 35 N HN 0.438 nan 8.380 nan 0.000 0.567 36 F N 0.178 120.134 119.950 0.010 0.000 2.781 36 F HA 0.404 4.931 4.527 -0.000 0.000 0.322 36 F C 1.730 177.563 175.800 0.054 0.000 1.108 36 F CA 0.051 58.072 58.000 0.035 0.000 1.179 36 F CB 0.757 39.790 39.000 0.054 0.000 1.072 36 F HN 0.049 nan 8.300 nan 0.000 0.545 37 G N -0.458 108.426 108.800 0.139 0.000 2.531 37 G HA2 0.143 4.103 3.960 0.000 0.000 0.281 37 G HA3 0.143 4.103 3.960 0.000 0.000 0.281 37 G C 0.175 175.112 174.900 0.063 0.000 1.382 37 G CA -0.247 44.923 45.100 0.117 0.000 1.045 37 G HN -0.035 nan 8.290 nan 0.000 0.533 38 D N -0.533 119.902 120.400 0.058 0.000 2.349 38 D HA 0.016 4.656 4.640 0.000 0.000 0.224 38 D C 2.317 178.625 176.300 0.014 0.000 1.029 38 D CA 1.052 55.074 54.000 0.036 0.000 0.879 38 D CB 0.206 41.032 40.800 0.044 0.000 0.906 38 D HN 0.401 nan 8.370 nan 0.000 0.528 39 T N -2.623 111.936 114.554 0.007 0.000 3.107 39 T HA 0.077 4.428 4.350 0.000 0.000 0.249 39 T C 0.991 175.671 174.700 -0.034 0.000 1.096 39 T CA -0.061 62.032 62.100 -0.011 0.000 1.012 39 T CB 0.030 68.891 68.868 -0.012 0.000 0.977 39 T HN 0.066 nan 8.240 nan 0.000 0.527 40 T N -0.656 113.871 114.554 -0.044 0.000 2.883 40 T HA 0.649 4.999 4.350 0.000 0.000 0.284 40 T C -0.609 174.048 174.700 -0.071 0.000 1.041 40 T CA -1.257 60.797 62.100 -0.076 0.000 1.007 40 T CB 1.750 70.546 68.868 -0.120 0.000 1.220 40 T HN 0.125 nan 8.240 nan 0.000 0.552 41 R N 0.410 120.857 120.500 -0.087 0.000 2.297 41 R HA 0.487 4.827 4.340 0.000 0.000 0.308 41 R C 1.127 177.376 176.300 -0.085 0.000 1.029 41 R CA -0.588 55.470 56.100 -0.070 0.000 0.929 41 R CB 1.235 31.497 30.300 -0.064 0.000 1.046 41 R HN 0.448 nan 8.270 nan 0.000 0.461 42 V N 2.534 122.417 119.914 -0.052 0.000 2.490 42 V HA -0.254 3.866 4.120 0.000 0.000 0.250 42 V C 2.222 178.287 176.094 -0.048 0.000 1.061 42 V CA 2.073 64.348 62.300 -0.042 0.000 1.064 42 V CB -0.517 31.302 31.823 -0.007 0.000 0.670 42 V HN 0.823 nan 8.190 nan 0.000 0.461 43 E N 0.523 120.696 120.200 -0.045 0.000 2.153 43 E HA -0.279 4.071 4.350 0.000 0.000 0.194 43 E C 2.008 178.574 176.600 -0.057 0.000 0.988 43 E CA 1.620 57.996 56.400 -0.040 0.000 0.811 43 E CB -0.109 29.573 29.700 -0.031 0.000 0.746 43 E HN 0.680 nan 8.360 nan 0.000 0.466 44 N N -0.393 118.254 118.700 -0.089 0.000 2.207 44 N HA -0.072 4.668 4.740 0.000 0.000 0.182 44 N C 1.669 177.075 175.510 -0.175 0.000 1.020 44 N CA 1.532 54.511 53.050 -0.119 0.000 0.858 44 N CB -0.084 38.319 38.487 -0.140 0.000 0.991 44 N HN -0.025 nan 8.380 nan 0.000 0.427 45 S N 0.275 115.825 115.700 -0.251 0.000 2.365 45 S HA -0.183 4.287 4.470 0.000 0.000 0.225 45 S C 1.856 176.442 174.600 -0.025 0.000 1.039 45 S CA 1.093 59.083 58.200 -0.351 0.000 1.033 45 S CB -0.368 62.671 63.200 -0.268 0.000 0.887 45 S HN 0.396 nan 8.310 nan 0.000 0.447 46 R N 1.110 121.604 120.500 -0.009 0.000 2.073 46 R HA -0.093 4.248 4.340 0.000 0.000 0.234 46 R C 2.417 178.720 176.300 0.006 0.000 1.134 46 R CA 1.381 57.493 56.100 0.020 0.000 0.952 46 R CB -0.516 29.780 30.300 -0.006 0.000 0.850 46 R HN 0.390 nan 8.270 nan 0.000 0.433 47 A N 1.092 123.904 122.820 -0.014 0.000 1.940 47 A HA -0.137 4.183 4.320 0.000 0.000 0.219 47 A C 2.209 179.815 177.584 0.038 0.000 1.176 47 A CA 1.251 53.286 52.037 -0.003 0.000 0.631 47 A CB -0.502 18.490 19.000 -0.014 0.000 0.814 47 A HN 0.343 nan 8.150 nan 0.000 0.446 48 L N -0.836 120.417 121.223 0.049 0.000 2.017 48 L HA -0.174 4.166 4.340 0.000 0.000 0.208 48 L C 2.576 179.561 176.870 0.190 0.000 1.073 48 L CA 1.157 56.073 54.840 0.127 0.000 0.745 48 L CB -0.604 41.552 42.059 0.162 0.000 0.894 48 L HN 0.363 nan 8.230 nan 0.000 0.432 49 L N -0.835 120.487 121.223 0.164 0.000 2.056 49 L HA -0.218 4.122 4.340 0.000 0.000 0.207 49 L C 2.730 179.774 176.870 0.290 0.000 1.078 49 L CA 1.248 56.120 54.840 0.054 0.000 0.749 49 L CB -0.547 41.374 42.059 -0.231 0.000 0.901 49 L HN 0.322 nan 8.230 nan 0.000 0.433 50 Q N -0.409 119.501 119.800 0.183 0.000 2.084 50 Q HA -0.246 4.095 4.340 0.000 0.000 0.202 50 Q C 2.340 178.473 176.000 0.221 0.000 0.978 50 Q CA 1.443 57.259 55.803 0.021 0.000 0.844 50 Q CB -0.145 28.378 28.738 -0.358 0.000 0.898 50 Q HN 0.229 nan 8.270 nan 0.000 0.426 51 R N 0.801 121.405 120.500 0.174 0.000 2.092 51 R HA -0.081 4.259 4.340 0.000 0.000 0.231 51 R C 1.966 178.396 176.300 0.216 0.000 1.119 51 R CA 1.418 57.618 56.100 0.167 0.000 0.970 51 R CB -0.585 29.783 30.300 0.114 0.000 0.864 51 R HN 0.269 nan 8.270 nan 0.000 0.440 52 A N -0.255 122.741 122.820 0.293 0.000 1.858 52 A HA -0.169 4.152 4.320 0.000 0.000 0.216 52 A C 2.092 179.917 177.584 0.402 0.000 1.190 52 A CA 1.497 53.741 52.037 0.345 0.000 0.617 52 A CB -0.904 18.390 19.000 0.489 0.000 0.827 52 A HN 0.446 nan 8.150 nan 0.000 0.443 53 F N 1.301 121.477 119.950 0.377 0.000 2.186 53 F HA -0.114 4.413 4.527 0.001 0.000 0.299 53 F C 1.604 177.499 175.800 0.158 0.000 1.090 53 F CA 1.635 59.831 58.000 0.328 0.000 1.307 53 F CB -0.399 38.966 39.000 0.608 0.000 1.019 53 F HN 0.245 nan 8.300 nan 0.000 0.489 54 D N 0.303 120.804 120.400 0.170 0.000 2.182 54 D HA -0.149 4.491 4.640 0.000 0.000 0.201 54 D C 2.080 178.325 176.300 -0.092 0.000 0.986 54 D CA 1.257 55.237 54.000 -0.034 0.000 0.847 54 D CB -0.285 40.563 40.800 0.079 0.000 0.942 54 D HN 0.323 nan 8.370 nan 0.000 0.467 55 L N -1.124 120.096 121.223 -0.006 0.000 2.592 55 L HA 0.230 4.570 4.340 0.000 0.000 0.227 55 L C 1.449 178.298 176.870 -0.035 0.000 1.127 55 L CA 0.302 55.134 54.840 -0.013 0.000 0.884 55 L CB 0.199 42.279 42.059 0.036 0.000 1.065 55 L HN 0.125 nan 8.230 nan 0.000 0.457 56 G N 0.572 109.321 108.800 -0.084 0.000 2.175 56 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 56 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 56 G C 0.267 175.276 174.900 0.182 0.000 0.982 56 G CA -0.460 44.633 45.100 -0.013 0.000 0.641 56 G HN 0.248 nan 8.290 nan 0.000 0.527 57 I N 2.607 123.272 120.570 0.159 0.000 2.494 57 I HA 0.215 4.385 4.170 0.000 0.000 0.289 57 I C 1.785 177.978 176.117 0.128 0.000 1.106 57 I CA 0.968 62.345 61.300 0.129 0.000 1.369 57 I CB 0.935 38.997 38.000 0.102 0.000 1.410 57 I HN 0.276 nan 8.210 nan 0.000 0.523 58 T N 0.562 115.207 114.554 0.152 0.000 3.054 58 T HA 0.066 4.417 4.350 0.000 0.000 0.255 58 T C 0.261 174.868 174.700 -0.155 0.000 1.035 58 T CA -0.038 62.135 62.100 0.122 0.000 0.941 58 T CB -0.228 68.851 68.868 0.353 0.000 1.026 58 T HN 0.509 nan 8.240 nan 0.000 0.533 59 H N 0.414 119.260 119.070 -0.373 0.000 2.589 59 H HA 0.577 5.133 4.556 0.000 0.000 0.335 59 H C -1.823 173.255 175.328 -0.418 0.000 1.019 59 H CA -2.316 53.553 56.048 -0.297 0.000 1.213 59 H CB 0.433 30.154 29.762 -0.069 0.000 1.472 59 H HN 0.237 nan 8.280 nan 0.000 0.508 60 F N 3.442 123.270 119.950 -0.204 0.000 2.449 60 F HA 0.193 4.720 4.527 0.000 0.000 0.342 60 F C -0.100 175.399 175.800 -0.501 0.000 1.127 60 F CA -0.999 56.769 58.000 -0.386 0.000 0.975 60 F CB 1.625 40.420 39.000 -0.342 0.000 1.146 60 F HN 0.530 nan 8.300 nan 0.000 0.444 61 D N 4.237 124.452 120.400 -0.308 0.000 2.303 61 D HA 0.628 5.268 4.640 0.000 0.000 0.236 61 D C -1.040 175.222 176.300 -0.064 0.000 1.068 61 D CA -0.106 53.781 54.000 -0.188 0.000 0.830 61 D CB 1.108 41.811 40.800 -0.162 0.000 1.109 61 D HN 0.281 nan 8.370 nan 0.000 0.496 62 L N 2.593 123.756 121.223 -0.100 0.000 2.260 62 L HA 0.990 5.330 4.340 0.000 0.000 0.265 62 L C -0.334 176.269 176.870 -0.444 0.000 1.015 62 L CA -0.938 53.833 54.840 -0.116 0.000 0.826 62 L CB 1.722 43.659 42.059 -0.204 0.000 1.373 62 L HN 0.548 nan 8.230 nan 0.000 0.450 63 A N -0.675 121.647 122.820 -0.830 0.000 2.606 63 A HA 0.477 4.797 4.320 0.000 0.000 0.293 63 A C -0.001 177.346 177.584 -0.395 0.000 1.082 63 A CA -0.288 51.264 52.037 -0.808 0.000 0.685 63 A CB 0.964 19.158 19.000 -1.343 0.000 1.284 63 A HN 0.731 nan 8.150 nan 0.000 0.408 64 N N 1.427 120.055 118.700 -0.120 0.000 2.094 64 N HA -0.231 4.510 4.740 0.000 0.000 0.191 64 N C 0.606 176.175 175.510 0.098 0.000 1.023 64 N CA 2.425 55.511 53.050 0.061 0.000 0.857 64 N CB -0.507 38.088 38.487 0.180 0.000 1.013 64 N HN 0.738 nan 8.380 nan 0.000 0.426 65 N N -1.275 117.479 118.700 0.090 0.000 2.322 65 N HA -0.075 4.666 4.740 0.000 0.000 0.194 65 N C -0.659 175.035 175.510 0.306 0.000 1.126 65 N CA -0.460 52.702 53.050 0.187 0.000 0.845 65 N CB -0.579 38.012 38.487 0.173 0.000 0.976 65 N HN 0.117 nan 8.380 nan 0.000 0.475 66 Y N 0.520 120.917 120.300 0.162 0.000 2.497 66 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 66 Y C 1.531 177.523 175.900 0.155 0.000 1.199 66 Y CA 0.008 58.216 58.100 0.179 0.000 1.425 66 Y CB 0.461 39.017 38.460 0.161 0.000 1.291 66 Y HN 0.269 nan 8.280 nan 0.000 0.562 67 G N 2.594 111.571 108.800 0.295 0.000 2.825 67 G HA2 0.187 4.147 3.960 0.000 0.000 0.100 67 G HA3 0.187 4.147 3.960 0.000 0.000 0.100 67 G C -3.008 171.972 174.900 0.132 0.000 1.195 67 G CA -0.548 44.672 45.100 0.199 0.000 1.317 67 G HN 0.406 nan 8.290 nan 0.000 0.632 68 P HA 0.435 nan 4.420 nan 0.000 0.281 68 P C -2.742 174.613 177.300 0.091 0.000 1.264 68 P CA -1.307 61.856 63.100 0.105 0.000 0.824 68 P CB 1.901 33.648 31.700 0.078 0.000 1.092 69 P HA 0.308 nan 4.420 nan 0.000 0.277 69 P C -2.600 174.781 177.300 0.134 0.000 1.271 69 P CA -2.136 61.025 63.100 0.103 0.000 0.795 69 P CB -1.254 30.498 31.700 0.088 0.000 1.101 70 P HA 0.039 nan 4.420 nan 0.000 0.262 70 P C 1.048 178.450 177.300 0.170 0.000 1.182 70 P CA 1.634 64.838 63.100 0.173 0.000 0.761 70 P CB -0.385 31.419 31.700 0.173 0.000 0.795 71 G N 2.495 111.403 108.800 0.180 0.000 2.241 71 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 71 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 71 G C 1.372 176.365 174.900 0.154 0.000 0.998 71 G CA 0.548 45.746 45.100 0.163 0.000 0.621 71 G HN 0.576 nan 8.290 nan 0.000 0.519 72 S N 0.724 116.518 115.700 0.156 0.000 2.402 72 S HA 0.356 4.827 4.470 0.000 0.000 0.229 72 S C 2.591 177.300 174.600 0.181 0.000 1.021 72 S CA 1.669 59.958 58.200 0.147 0.000 0.974 72 S CB -0.395 62.880 63.200 0.126 0.000 0.800 72 S HN 1.753 nan 8.310 nan 0.000 0.484 73 A N 1.993 124.945 122.820 0.221 0.000 1.902 73 A HA -0.092 4.228 4.320 0.000 0.000 0.217 73 A C 2.172 179.891 177.584 0.226 0.000 1.181 73 A CA 1.546 53.742 52.037 0.264 0.000 0.623 73 A CB -0.787 18.398 19.000 0.309 0.000 0.818 73 A HN 0.645 nan 8.150 nan 0.000 0.443 74 E N -1.090 119.220 120.200 0.184 0.000 2.085 74 E HA -0.213 4.137 4.350 0.000 0.000 0.194 74 E C 2.093 178.815 176.600 0.204 0.000 0.994 74 E CA 1.170 57.676 56.400 0.177 0.000 0.801 74 E CB -0.375 29.404 29.700 0.131 0.000 0.743 74 E HN 0.691 nan 8.360 nan 0.000 0.453 75 C N 1.369 120.768 119.300 0.164 0.000 2.432 75 C HA -0.105 4.355 4.460 0.000 0.000 0.277 75 C C 2.381 177.449 174.990 0.130 0.000 1.249 75 C CA 0.886 59.983 59.018 0.131 0.000 1.725 75 C CB -1.035 26.770 27.740 0.108 0.000 2.028 75 C HN 0.414 nan 8.230 nan 0.000 0.477 76 N N -0.000 118.795 118.700 0.159 0.000 2.142 76 N HA -0.107 4.633 4.740 0.000 0.000 0.186 76 N C 1.548 177.150 175.510 0.154 0.000 1.023 76 N CA 1.512 54.653 53.050 0.151 0.000 0.852 76 N CB -0.847 37.751 38.487 0.184 0.000 0.998 76 N HN 0.661 nan 8.380 nan 0.000 0.424 77 F N 1.761 121.743 119.950 0.054 0.000 2.126 77 F HA -0.085 4.443 4.527 0.001 0.000 0.299 77 F C 2.236 178.025 175.800 -0.017 0.000 1.096 77 F CA 1.725 59.706 58.000 -0.032 0.000 1.255 77 F CB -0.695 38.242 39.000 -0.104 0.000 0.997 77 F HN 0.012 nan 8.300 nan 0.000 0.479 78 G N 0.260 109.088 108.800 0.047 0.000 2.446 78 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 78 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 78 G C 1.825 176.675 174.900 -0.084 0.000 1.168 78 G CA 0.934 46.020 45.100 -0.024 0.000 0.771 78 G HN 0.418 nan 8.290 nan 0.000 0.551 79 R N 0.113 120.592 120.500 -0.034 0.000 2.066 79 R HA 0.049 4.389 4.340 0.000 0.000 0.232 79 R C 2.591 178.865 176.300 -0.044 0.000 1.131 79 R CA 1.283 57.370 56.100 -0.022 0.000 0.955 79 R CB -0.361 29.945 30.300 0.011 0.000 0.851 79 R HN 0.415 nan 8.270 nan 0.000 0.432 80 I N 1.141 121.666 120.570 -0.075 0.000 2.286 80 I HA -0.265 3.906 4.170 0.000 0.000 0.248 80 I C 2.334 178.440 176.117 -0.018 0.000 1.115 80 I CA 0.575 61.850 61.300 -0.042 0.000 1.392 80 I CB -0.281 37.696 38.000 -0.039 0.000 1.065 80 I HN 0.263 nan 8.210 nan 0.000 0.418 81 L N 0.711 121.766 121.223 -0.279 0.000 2.012 81 L HA -0.245 4.095 4.340 0.000 0.000 0.210 81 L C 2.529 179.404 176.870 0.008 0.000 1.073 81 L CA 1.938 56.651 54.840 -0.212 0.000 0.748 81 L CB -0.798 40.950 42.059 -0.518 0.000 0.891 81 L HN 0.208 nan 8.230 nan 0.000 0.431 82 Q N -0.028 119.753 119.800 -0.033 0.000 2.124 82 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 82 Q C 2.143 178.165 176.000 0.037 0.000 0.977 82 Q CA 1.931 57.738 55.803 0.007 0.000 0.850 82 Q CB -0.353 28.381 28.738 -0.006 0.000 0.901 82 Q HN 0.707 nan 8.270 nan 0.000 0.429 83 E N 0.109 120.334 120.200 0.041 0.000 2.086 83 E HA -0.093 4.257 4.350 0.000 0.000 0.190 83 E C 0.846 177.492 176.600 0.077 0.000 0.975 83 E CA 0.997 57.427 56.400 0.049 0.000 0.813 83 E CB 0.254 29.974 29.700 0.033 0.000 0.768 83 E HN 0.294 nan 8.360 nan 0.000 0.457 84 D N -1.318 119.140 120.400 0.096 0.000 2.469 84 D HA 0.079 4.720 4.640 0.000 0.000 0.240 84 D C 0.820 177.170 176.300 0.084 0.000 1.087 84 D CA 0.366 54.391 54.000 0.042 0.000 0.876 84 D CB 0.319 40.982 40.800 -0.227 0.000 1.160 84 D HN 0.073 nan 8.370 nan 0.000 0.497 85 F N 0.376 120.476 119.950 0.250 0.000 2.728 85 F HA 0.301 4.828 4.527 -0.000 0.000 0.314 85 F C 1.933 177.917 175.800 0.306 0.000 1.094 85 F CA -0.139 58.084 58.000 0.372 0.000 1.217 85 F CB 0.350 39.414 39.000 0.107 0.000 1.056 85 F HN -0.200 nan 8.300 nan 0.000 0.577 86 L N 0.975 122.363 121.223 0.275 0.000 2.021 86 L HA -0.209 4.132 4.340 0.000 0.000 0.215 86 L C -0.393 176.479 176.870 0.003 0.000 1.074 86 L CA 1.753 56.659 54.840 0.109 0.000 0.760 86 L CB -1.772 40.306 42.059 0.032 0.000 0.889 86 L HN 0.061 nan 8.230 nan 0.000 0.433 87 P HA -0.175 nan 4.420 nan 0.000 0.221 87 P C 0.748 177.711 177.300 -0.562 0.000 1.145 87 P CA 1.286 64.043 63.100 -0.570 0.000 0.795 87 P CB -0.023 30.950 31.700 -1.211 0.000 0.775 88 W N -1.378 120.019 121.300 0.162 0.000 2.966 88 W HA 0.301 4.962 4.660 0.001 0.000 0.406 88 W C 1.586 178.192 176.519 0.145 0.000 1.027 88 W CA -0.472 56.996 57.345 0.206 0.000 1.930 88 W CB -0.280 29.382 29.460 0.337 0.000 1.144 88 W HN -0.037 nan 8.180 nan 0.000 0.626 89 R N 1.558 122.197 120.500 0.231 0.000 2.105 89 R HA -0.150 4.191 4.340 0.000 0.000 0.239 89 R C 0.690 177.086 176.300 0.159 0.000 1.135 89 R CA 1.598 57.798 56.100 0.165 0.000 0.967 89 R CB -0.299 30.049 30.300 0.080 0.000 0.861 89 R HN 0.049 nan 8.270 nan 0.000 0.442 90 D N 0.394 120.886 120.400 0.154 0.000 2.378 90 D HA -0.063 4.577 4.640 0.000 0.000 0.227 90 D C 0.795 177.207 176.300 0.186 0.000 1.012 90 D CA 0.606 54.700 54.000 0.157 0.000 0.905 90 D CB 0.071 40.944 40.800 0.121 0.000 0.895 90 D HN 0.463 nan 8.370 nan 0.000 0.532 91 E N -0.295 120.063 120.200 0.263 0.000 2.479 91 E HA 0.149 4.499 4.350 0.000 0.000 0.193 91 E C 0.248 177.013 176.600 0.276 0.000 1.049 91 E CA 0.029 56.625 56.400 0.328 0.000 0.870 91 E CB 0.682 30.748 29.700 0.610 0.000 0.944 91 E HN 0.208 nan 8.360 nan 0.000 0.492 92 L N 1.286 122.622 121.223 0.188 0.000 2.334 92 L HA 0.411 4.751 4.340 0.000 0.000 0.273 92 L C -0.363 176.594 176.870 0.146 0.000 1.013 92 L CA -1.039 53.877 54.840 0.126 0.000 0.816 92 L CB 1.761 43.890 42.059 0.116 0.000 1.278 92 L HN -0.051 nan 8.230 nan 0.000 0.431 93 I N 3.793 124.440 120.570 0.129 0.000 2.330 93 I HA 0.408 4.578 4.170 0.000 0.000 0.289 93 I C -0.121 176.160 176.117 0.274 0.000 1.001 93 I CA -0.251 61.141 61.300 0.154 0.000 1.193 93 I CB 1.378 39.381 38.000 0.006 0.000 1.345 93 I HN 0.428 nan 8.210 nan 0.000 0.461 94 I N 5.839 126.555 120.570 0.243 0.000 2.378 94 I HA 0.316 4.486 4.170 0.000 0.000 0.291 94 I C 0.304 176.546 176.117 0.208 0.000 0.992 94 I CA -0.278 61.145 61.300 0.205 0.000 1.154 94 I CB 1.872 39.978 38.000 0.178 0.000 1.315 94 I HN 0.580 nan 8.210 nan 0.000 0.448 95 S N 3.270 119.095 115.700 0.208 0.000 2.568 95 S HA 0.797 5.268 4.470 0.000 0.000 0.302 95 S C -0.482 174.203 174.600 0.142 0.000 1.082 95 S CA -0.602 57.750 58.200 0.253 0.000 1.009 95 S CB 2.446 65.917 63.200 0.453 0.000 1.069 95 S HN 0.618 nan 8.310 nan 0.000 0.500 96 T N 0.248 114.932 114.554 0.216 0.000 2.696 96 T HA 0.699 5.049 4.350 0.000 0.000 0.291 96 T C -1.873 172.905 174.700 0.131 0.000 1.095 96 T CA -0.765 61.406 62.100 0.119 0.000 1.026 96 T CB 1.291 70.230 68.868 0.118 0.000 1.390 96 T HN 0.839 nan 8.240 nan 0.000 0.513 97 K N -0.061 120.310 120.400 -0.048 0.000 2.555 97 K HA 0.798 5.118 4.320 0.000 0.000 0.279 97 K C -1.669 174.859 176.600 -0.120 0.000 0.986 97 K CA -1.170 54.936 56.287 -0.301 0.000 0.880 97 K CB 2.211 34.329 32.500 -0.638 0.000 1.474 97 K HN 0.705 nan 8.250 nan 0.000 0.433 98 A N -0.234 122.462 122.820 -0.208 0.000 2.515 98 A HA 0.840 5.160 4.320 0.000 0.000 0.298 98 A C 0.179 177.816 177.584 0.087 0.000 1.059 98 A CA 0.126 52.122 52.037 -0.068 0.000 0.698 98 A CB 1.669 20.486 19.000 -0.305 0.000 1.289 98 A HN 0.895 nan 8.150 nan 0.000 0.404 99 G N -0.548 108.419 108.800 0.278 0.000 3.468 99 G HA2 0.062 4.023 3.960 0.000 0.000 0.219 99 G HA3 0.062 4.023 3.960 0.000 0.000 0.219 99 G C -0.166 174.582 174.900 -0.253 0.000 0.968 99 G CA -0.071 45.127 45.100 0.163 0.000 0.851 99 G HN 0.589 nan 8.290 nan 0.000 0.524 100 Y N 1.626 121.813 120.300 -0.189 0.000 2.593 100 Y HA 0.607 5.157 4.550 0.000 0.000 0.330 100 Y C 1.066 176.754 175.900 -0.354 0.000 1.223 100 Y CA -0.014 57.833 58.100 -0.422 0.000 1.350 100 Y CB 0.740 38.918 38.460 -0.470 0.000 1.499 100 Y HN -0.044 nan 8.280 nan 0.000 0.554 101 T N 1.957 116.406 114.554 -0.175 0.000 2.799 101 T HA 0.103 4.453 4.350 0.000 0.000 0.296 101 T C 0.525 175.169 174.700 -0.094 0.000 0.947 101 T CA -0.100 61.855 62.100 -0.242 0.000 1.141 101 T CB 0.566 69.323 68.868 -0.185 0.000 0.891 101 T HN 0.551 nan 8.240 nan 0.000 0.533 102 M N 2.947 122.460 119.600 -0.145 0.000 3.049 102 M HA 0.375 4.855 4.480 0.000 0.000 0.234 102 M C -0.797 175.616 176.300 0.189 0.000 1.632 102 M CA 0.211 55.559 55.300 0.080 0.000 1.259 102 M CB 0.629 33.367 32.600 0.230 0.000 1.199 102 M HN 0.770 nan 8.290 nan 0.000 0.580 103 W N -0.469 120.853 121.300 0.037 0.000 2.902 103 W HA 0.710 5.371 4.660 0.002 0.000 0.346 103 W C -0.878 175.631 176.519 -0.017 0.000 1.139 103 W CA -1.253 56.111 57.345 0.033 0.000 1.139 103 W CB -0.180 29.324 29.460 0.073 0.000 1.439 103 W HN -0.048 nan 8.180 nan 0.000 0.558 104 D N 0.241 120.788 120.400 0.245 0.000 2.344 104 D HA 0.470 5.111 4.640 0.000 0.000 0.244 104 D C 0.631 176.990 176.300 0.098 0.000 1.134 104 D CA 1.684 55.741 54.000 0.095 0.000 0.930 104 D CB 1.280 42.135 40.800 0.092 0.000 1.175 104 D HN 1.014 nan 8.370 nan 0.000 0.437 105 G N 2.197 110.980 108.800 -0.028 0.000 2.655 105 G HA2 -0.138 3.822 3.960 0.000 0.000 0.680 105 G HA3 -0.138 3.822 3.960 0.000 0.000 0.680 105 G C -2.038 172.699 174.900 -0.273 0.000 1.302 105 G CA -0.238 44.798 45.100 -0.107 0.000 0.872 105 G HN 0.432 nan 8.290 nan 0.000 0.540 106 P HA 0.053 nan 4.420 nan 0.000 0.237 106 P C 0.476 177.427 177.300 -0.581 0.000 1.178 106 P CA 1.317 64.081 63.100 -0.561 0.000 0.766 106 P CB -0.075 31.242 31.700 -0.638 0.000 0.876 107 Y N -1.269 119.031 120.300 -0.001 0.000 2.531 107 Y HA 0.491 5.041 4.550 0.000 0.000 0.249 107 Y C 2.089 177.752 175.900 -0.395 0.000 1.168 107 Y CA -0.353 57.764 58.100 0.027 0.000 1.226 107 Y CB -0.360 38.277 38.460 0.296 0.000 1.177 107 Y HN -0.078 nan 8.280 nan 0.000 0.527 108 G N -0.873 107.372 108.800 -0.924 0.000 3.690 108 G HA2 0.238 4.198 3.960 0.000 0.000 0.283 108 G HA3 0.238 4.198 3.960 0.000 0.000 0.283 108 G C -0.624 173.232 174.900 -1.739 0.000 1.057 108 G CA 0.161 44.014 45.100 -2.079 0.000 0.821 108 G HN 0.143 nan 8.290 nan 0.000 0.526 109 D N -1.954 117.447 120.400 -1.666 0.000 2.639 109 D HA 0.386 5.026 4.640 0.000 0.000 0.271 109 D C -0.121 175.743 176.300 -0.728 0.000 1.254 109 D CA -0.504 52.743 54.000 -1.254 0.000 0.810 109 D CB 1.064 41.372 40.800 -0.820 0.000 1.351 109 D HN -0.013 nan 8.370 nan 0.000 0.427 110 W N -0.138 121.027 121.300 -0.225 0.000 3.689 110 W HA -0.185 4.475 4.660 0.000 0.000 0.320 110 W C 1.069 177.781 176.519 0.321 0.000 0.077 110 W CA 0.549 57.903 57.345 0.015 0.000 0.451 110 W CB -1.468 27.951 29.460 -0.068 0.000 0.860 110 W HN 0.593 nan 8.180 nan 0.000 0.437 111 G N -0.049 109.068 108.800 0.528 0.000 4.110 111 G HA2 0.435 4.396 3.960 0.000 0.000 0.292 111 G HA3 0.435 4.396 3.960 0.000 0.000 0.292 111 G C -0.320 174.671 174.900 0.150 0.000 1.020 111 G CA 0.357 45.633 45.100 0.293 0.000 0.808 111 G HN 0.740 nan 8.290 nan 0.000 0.474 112 S N -0.537 115.311 115.700 0.247 0.000 2.585 112 S HA 0.248 4.719 4.470 0.000 0.000 0.273 112 S C 1.476 176.165 174.600 0.149 0.000 1.339 112 S CA -0.365 57.940 58.200 0.176 0.000 1.028 112 S CB 2.084 65.414 63.200 0.216 0.000 0.906 112 S HN 0.329 nan 8.310 nan 0.000 0.528 113 R N 1.124 121.675 120.500 0.085 0.000 2.091 113 R HA -0.191 4.149 4.340 0.000 0.000 0.238 113 R C 2.127 178.481 176.300 0.091 0.000 1.136 113 R CA 1.951 58.084 56.100 0.054 0.000 0.959 113 R CB -0.477 29.821 30.300 -0.004 0.000 0.856 113 R HN 0.780 nan 8.270 nan 0.000 0.437 114 K N -0.044 120.428 120.400 0.120 0.000 2.020 114 K HA -0.250 4.070 4.320 0.000 0.000 0.212 114 K C 1.986 178.765 176.600 0.298 0.000 1.050 114 K CA 1.972 58.353 56.287 0.157 0.000 0.929 114 K CB -0.856 31.721 32.500 0.128 0.000 0.714 114 K HN 0.311 nan 8.250 nan 0.000 0.443 115 Y N 0.386 120.805 120.300 0.198 0.000 2.200 115 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 115 Y C 1.644 177.685 175.900 0.235 0.000 1.137 115 Y CA 1.363 59.588 58.100 0.208 0.000 1.163 115 Y CB -0.520 37.981 38.460 0.068 0.000 0.988 115 Y HN 0.064 nan 8.280 nan 0.000 0.518 116 L N 0.206 121.442 121.223 0.022 0.000 2.017 116 L HA -0.221 4.119 4.340 0.000 0.000 0.208 116 L C 2.525 179.436 176.870 0.069 0.000 1.073 116 L CA 1.732 56.589 54.840 0.029 0.000 0.745 116 L CB -0.919 41.237 42.059 0.161 0.000 0.894 116 L HN 0.259 nan 8.230 nan 0.000 0.432 117 I N -1.179 119.437 120.570 0.076 0.000 2.202 117 I HA -0.279 3.891 4.170 0.000 0.000 0.242 117 I C 2.561 178.715 176.117 0.062 0.000 1.091 117 I CA 1.151 62.473 61.300 0.037 0.000 1.368 117 I CB -0.521 37.502 38.000 0.038 0.000 1.058 117 I HN 0.218 nan 8.210 nan 0.000 0.410 118 A N -0.298 122.619 122.820 0.162 0.000 1.933 118 A HA -0.237 4.083 4.320 0.000 0.000 0.218 118 A C 2.488 180.223 177.584 0.251 0.000 1.175 118 A CA 2.267 54.429 52.037 0.208 0.000 0.628 118 A CB -0.751 18.454 19.000 0.341 0.000 0.814 118 A HN 0.400 nan 8.150 nan 0.000 0.444 119 S N -0.919 114.985 115.700 0.340 0.000 2.368 119 S HA -0.105 4.365 4.470 0.000 0.000 0.224 119 S C 1.901 176.574 174.600 0.122 0.000 1.029 119 S CA 1.360 59.756 58.200 0.326 0.000 0.988 119 S CB -0.399 62.873 63.200 0.120 0.000 0.838 119 S HN 0.460 nan 8.310 nan 0.000 0.462 120 L N 2.065 123.255 121.223 -0.056 0.000 2.083 120 L HA -0.028 4.312 4.340 0.000 0.000 0.209 120 L C 1.665 178.475 176.870 -0.100 0.000 1.083 120 L CA 2.002 56.692 54.840 -0.250 0.000 0.752 120 L CB -0.931 40.670 42.059 -0.764 0.000 0.899 120 L HN 0.183 nan 8.230 nan 0.000 0.433 121 D N -0.729 119.646 120.400 -0.041 0.000 2.117 121 D HA -0.205 4.435 4.640 0.000 0.000 0.197 121 D C 2.177 178.485 176.300 0.014 0.000 0.987 121 D CA 1.270 55.267 54.000 -0.006 0.000 0.829 121 D CB -0.053 40.753 40.800 0.010 0.000 0.961 121 D HN 0.528 nan 8.370 nan 0.000 0.460 122 Q N 0.177 120.001 119.800 0.041 0.000 2.084 122 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 122 Q C 2.330 178.370 176.000 0.067 0.000 0.978 122 Q CA 1.152 56.986 55.803 0.052 0.000 0.844 122 Q CB -0.065 28.726 28.738 0.088 0.000 0.898 122 Q HN 0.111 nan 8.270 nan 0.000 0.426 123 S N 1.069 116.816 115.700 0.078 0.000 2.368 123 S HA -0.109 4.362 4.470 0.000 0.000 0.225 123 S C 1.981 176.618 174.600 0.061 0.000 1.030 123 S CA 0.954 59.202 58.200 0.080 0.000 0.999 123 S CB -0.229 63.022 63.200 0.084 0.000 0.844 123 S HN 0.266 nan 8.310 nan 0.000 0.459 124 L N 0.899 122.141 121.223 0.031 0.000 2.083 124 L HA -0.140 4.200 4.340 0.000 0.000 0.209 124 L C 2.413 179.303 176.870 0.033 0.000 1.083 124 L CA 1.250 56.107 54.840 0.027 0.000 0.752 124 L CB -0.442 41.621 42.059 0.006 0.000 0.899 124 L HN 0.245 nan 8.230 nan 0.000 0.433 125 K N -0.141 120.278 120.400 0.031 0.000 2.026 125 K HA -0.134 4.186 4.320 0.000 0.000 0.208 125 K C 2.262 178.888 176.600 0.044 0.000 1.048 125 K CA 1.231 57.536 56.287 0.030 0.000 0.929 125 K CB -0.117 32.396 32.500 0.022 0.000 0.713 125 K HN 0.204 nan 8.250 nan 0.000 0.439 126 R N 0.211 120.747 120.500 0.060 0.000 2.096 126 R HA -0.034 4.306 4.340 0.000 0.000 0.235 126 R C 2.161 178.517 176.300 0.093 0.000 1.127 126 R CA 1.433 57.579 56.100 0.077 0.000 0.968 126 R CB -0.139 30.219 30.300 0.096 0.000 0.861 126 R HN 0.230 nan 8.270 nan 0.000 0.440 127 M N -0.818 118.846 119.600 0.108 0.000 2.541 127 M HA 0.129 4.610 4.480 0.000 0.000 0.252 127 M C 0.757 177.108 176.300 0.084 0.000 1.125 127 M CA 0.636 56.026 55.300 0.150 0.000 1.091 127 M CB 0.690 33.422 32.600 0.221 0.000 1.420 127 M HN 0.409 nan 8.290 nan 0.000 0.486 128 G N 2.419 111.249 108.800 0.050 0.000 2.246 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.273 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.273 128 G C -0.337 174.564 174.900 0.002 0.000 1.055 128 G CA -0.070 45.042 45.100 0.019 0.000 0.851 128 G HN 0.395 nan 8.290 nan 0.000 0.500 129 L N -0.802 120.422 121.223 0.001 0.000 2.342 129 L HA 0.521 4.861 4.340 0.000 0.000 0.271 129 L C 1.227 178.057 176.870 -0.067 0.000 1.008 129 L CA -1.233 53.576 54.840 -0.051 0.000 0.818 129 L CB 1.383 43.423 42.059 -0.032 0.000 1.296 129 L HN -0.021 nan 8.230 nan 0.000 0.427 130 E N 1.310 121.426 120.200 -0.139 0.000 2.216 130 E HA -0.025 4.325 4.350 0.000 0.000 0.192 130 E C -0.865 175.765 176.600 0.049 0.000 0.988 130 E CA 0.946 57.314 56.400 -0.054 0.000 0.834 130 E CB 0.201 29.885 29.700 -0.028 0.000 0.772 130 E HN 0.527 nan 8.360 nan 0.000 0.479 131 Y N -2.687 117.619 120.300 0.010 0.000 2.641 131 Y HA 0.459 5.009 4.550 0.001 0.000 0.333 131 Y C -0.455 175.467 175.900 0.037 0.000 1.174 131 Y CA -1.904 56.197 58.100 0.001 0.000 1.057 131 Y CB 0.618 39.069 38.460 -0.015 0.000 1.322 131 Y HN -0.243 nan 8.280 nan 0.000 0.457 132 V N -1.253 118.819 119.914 0.264 0.000 2.837 132 V HA 0.451 4.571 4.120 0.000 0.000 0.310 132 V C 0.178 176.486 176.094 0.357 0.000 1.059 132 V CA -0.370 62.078 62.300 0.247 0.000 1.004 132 V CB 1.830 33.770 31.823 0.194 0.000 1.045 132 V HN 0.982 nan 8.190 nan 0.000 0.465 133 D N 1.175 121.762 120.400 0.311 0.000 2.162 133 D HA 0.151 4.792 4.640 0.000 0.000 0.203 133 D C 0.422 176.880 176.300 0.264 0.000 0.967 133 D CA 1.754 55.937 54.000 0.305 0.000 0.840 133 D CB 0.442 41.397 40.800 0.258 0.000 0.972 133 D HN 0.540 nan 8.370 nan 0.000 0.482 134 I N 0.210 120.899 120.570 0.198 0.000 2.534 134 I HA 0.231 4.402 4.170 0.000 0.000 0.288 134 I C -1.221 174.995 176.117 0.165 0.000 1.077 134 I CA -0.947 60.411 61.300 0.096 0.000 1.051 134 I CB 2.460 40.412 38.000 -0.080 0.000 1.234 134 I HN -0.259 nan 8.210 nan 0.000 0.425 135 F N 6.929 126.843 119.950 -0.060 0.000 2.467 135 F HA 0.590 5.117 4.527 0.001 0.000 0.336 135 F C -1.328 174.429 175.800 -0.073 0.000 1.123 135 F CA -0.781 57.214 58.000 -0.008 0.000 0.964 135 F CB 0.936 39.944 39.000 0.013 0.000 1.136 135 F HN 0.224 nan 8.300 nan 0.000 0.447 136 Y N 4.283 124.217 120.300 -0.610 0.000 2.420 136 Y HA 0.273 4.823 4.550 0.000 0.000 0.334 136 Y C 0.096 175.601 175.900 -0.659 0.000 1.094 136 Y CA -0.713 57.077 58.100 -0.517 0.000 1.126 136 Y CB 1.061 39.301 38.460 -0.367 0.000 1.217 136 Y HN 0.546 nan 8.280 nan 0.000 0.462 137 H N 2.882 121.792 119.070 -0.265 0.000 2.742 137 H HA 0.034 4.590 4.556 0.000 0.000 0.302 137 H C 0.505 175.846 175.328 0.023 0.000 1.069 137 H CA 0.288 56.255 56.048 -0.135 0.000 1.446 137 H CB 0.617 30.374 29.762 -0.008 0.000 1.462 137 H HN 0.990 nan 8.280 nan 0.000 0.499 138 H N 4.740 123.649 119.070 -0.269 0.000 2.462 138 H HA -0.002 4.554 4.556 0.000 0.000 0.292 138 H C 0.112 175.234 175.328 -0.343 0.000 1.049 138 H CA 0.441 56.333 56.048 -0.259 0.000 1.334 138 H CB 0.498 30.173 29.762 -0.146 0.000 1.404 138 H HN 0.654 nan 8.280 nan 0.000 0.544 139 R N -1.096 119.107 120.500 -0.495 0.000 2.712 139 R HA 0.378 4.718 4.340 0.000 0.000 0.272 139 R C -3.348 172.597 176.300 -0.591 0.000 1.032 139 R CA -2.026 53.774 56.100 -0.499 0.000 0.874 139 R CB 0.879 30.691 30.300 -0.813 0.000 1.256 139 R HN -0.173 nan 8.270 nan 0.000 0.468 140 P HA 0.073 nan 4.420 nan 0.000 0.272 140 P C -1.079 176.182 177.300 -0.065 0.000 1.223 140 P CA 0.047 62.830 63.100 -0.528 0.000 0.784 140 P CB 0.472 31.762 31.700 -0.683 0.000 0.923 141 D N 2.438 122.914 120.400 0.126 0.000 2.446 141 D HA 0.182 4.822 4.640 0.000 0.000 0.251 141 D C -1.676 174.589 176.300 -0.059 0.000 1.137 141 D CA -2.486 51.604 54.000 0.149 0.000 0.890 141 D CB 0.779 41.773 40.800 0.324 0.000 1.071 141 D HN 0.095 nan 8.370 nan 0.000 0.528 142 P HA -0.096 nan 4.420 nan 0.000 0.222 142 P C 0.562 177.764 177.300 -0.162 0.000 1.147 142 P CA 0.935 63.938 63.100 -0.161 0.000 0.790 142 P CB 0.604 32.194 31.700 -0.183 0.000 0.780 143 E N -1.099 118.965 120.200 -0.225 0.000 2.364 143 E HA 0.054 4.404 4.350 0.000 0.000 0.196 143 E C 0.235 176.765 176.600 -0.117 0.000 0.990 143 E CA 0.285 56.574 56.400 -0.185 0.000 0.886 143 E CB 0.045 29.591 29.700 -0.256 0.000 0.866 143 E HN 0.151 nan 8.360 nan 0.000 0.493 144 T N 3.225 117.725 114.554 -0.089 0.000 2.806 144 T HA 0.215 4.565 4.350 0.000 0.000 0.290 144 T C -2.533 172.162 174.700 -0.009 0.000 0.966 144 T CA -1.630 60.452 62.100 -0.030 0.000 1.060 144 T CB 1.237 70.113 68.868 0.013 0.000 0.927 144 T HN -0.140 nan 8.240 nan 0.000 0.485 145 P HA 0.033 nan 4.420 nan 0.000 0.262 145 P C 0.825 178.138 177.300 0.022 0.000 1.182 145 P CA -0.311 62.792 63.100 0.005 0.000 0.761 145 P CB 0.415 32.116 31.700 0.003 0.000 0.795 146 L N 4.987 126.234 121.223 0.040 0.000 2.129 146 L HA -0.198 4.143 4.340 0.000 0.000 0.212 146 L C 2.080 178.978 176.870 0.046 0.000 1.087 146 L CA 1.964 56.846 54.840 0.070 0.000 0.757 146 L CB -0.833 41.286 42.059 0.100 0.000 0.896 146 L HN 0.314 nan 8.230 nan 0.000 0.434 147 K N -0.661 119.757 120.400 0.030 0.000 2.147 147 K HA -0.252 4.068 4.320 0.000 0.000 0.205 147 K C 2.100 178.706 176.600 0.011 0.000 1.049 147 K CA 1.650 57.949 56.287 0.020 0.000 0.936 147 K CB -0.075 32.434 32.500 0.015 0.000 0.722 147 K HN 0.550 nan 8.250 nan 0.000 0.446 148 E N -0.430 119.774 120.200 0.007 0.000 2.047 148 E HA -0.156 4.195 4.350 0.000 0.000 0.191 148 E C 1.508 178.103 176.600 -0.009 0.000 0.987 148 E CA 1.821 58.220 56.400 -0.001 0.000 0.799 148 E CB 0.050 29.752 29.700 0.003 0.000 0.752 148 E HN 0.257 nan 8.360 nan 0.000 0.449 149 T N 1.276 115.816 114.554 -0.024 0.000 2.746 149 T HA -0.151 4.199 4.350 0.000 0.000 0.267 149 T C 1.825 176.494 174.700 -0.052 0.000 1.039 149 T CA 1.438 63.486 62.100 -0.087 0.000 1.142 149 T CB -0.085 68.662 68.868 -0.201 0.000 0.866 149 T HN 0.173 nan 8.240 nan 0.000 0.444 150 M N 1.149 120.741 119.600 -0.013 0.000 2.159 150 M HA 0.009 4.489 4.480 0.000 0.000 0.263 150 M C 2.233 178.544 176.300 0.017 0.000 1.063 150 M CA 1.367 56.669 55.300 0.003 0.000 1.110 150 M CB -1.006 31.602 32.600 0.014 0.000 1.374 150 M HN 0.211 nan 8.290 nan 0.000 0.411 151 K N 0.235 120.645 120.400 0.016 0.000 2.147 151 K HA -0.069 4.251 4.320 0.000 0.000 0.205 151 K C 1.937 178.566 176.600 0.050 0.000 1.049 151 K CA 1.308 57.610 56.287 0.026 0.000 0.936 151 K CB 0.053 32.558 32.500 0.008 0.000 0.722 151 K HN 0.232 nan 8.250 nan 0.000 0.446 152 A N 1.221 124.065 122.820 0.040 0.000 1.898 152 A HA -0.089 4.231 4.320 0.000 0.000 0.216 152 A C 2.060 179.722 177.584 0.131 0.000 1.181 152 A CA 1.054 53.134 52.037 0.072 0.000 0.620 152 A CB -0.518 18.515 19.000 0.054 0.000 0.819 152 A HN 0.284 nan 8.150 nan 0.000 0.442 153 L N -0.533 120.755 121.223 0.109 0.000 2.017 153 L HA -0.225 4.115 4.340 0.000 0.000 0.208 153 L C 2.459 179.386 176.870 0.095 0.000 1.073 153 L CA 1.968 56.890 54.840 0.136 0.000 0.745 153 L CB -0.685 41.421 42.059 0.079 0.000 0.894 153 L HN 0.510 nan 8.230 nan 0.000 0.432 154 D N -0.676 119.765 120.400 0.069 0.000 2.123 154 D HA -0.293 4.348 4.640 0.000 0.000 0.196 154 D C 2.108 178.442 176.300 0.057 0.000 0.992 154 D CA 1.560 55.589 54.000 0.047 0.000 0.833 154 D CB 0.043 40.868 40.800 0.042 0.000 0.954 154 D HN 0.363 nan 8.370 nan 0.000 0.455 155 H N -0.435 118.632 119.070 -0.006 0.000 2.353 155 H HA -0.019 4.537 4.556 0.000 0.000 0.300 155 H C 2.006 177.328 175.328 -0.010 0.000 1.090 155 H CA 1.645 57.680 56.048 -0.022 0.000 1.327 155 H CB -0.280 29.450 29.762 -0.052 0.000 1.383 155 H HN 0.207 nan 8.280 nan 0.000 0.508 156 L N -0.681 120.533 121.223 -0.016 0.000 2.141 156 L HA -0.116 4.224 4.340 0.000 0.000 0.209 156 L C 2.421 179.247 176.870 -0.072 0.000 1.094 156 L CA 0.669 55.468 54.840 -0.068 0.000 0.763 156 L CB -0.171 41.868 42.059 -0.033 0.000 0.908 156 L HN 0.221 nan 8.230 nan 0.000 0.437 157 V N -0.321 119.561 119.914 -0.052 0.000 2.323 157 V HA -0.210 3.910 4.120 0.000 0.000 0.244 157 V C 2.546 178.573 176.094 -0.111 0.000 1.041 157 V CA 1.546 63.794 62.300 -0.086 0.000 1.025 157 V CB -0.514 31.264 31.823 -0.075 0.000 0.656 157 V HN 0.383 nan 8.190 nan 0.000 0.451 158 R N -0.957 119.484 120.500 -0.098 0.000 2.120 158 R HA -0.153 4.188 4.340 0.000 0.000 0.234 158 R C 2.302 178.547 176.300 -0.090 0.000 1.123 158 R CA 1.365 57.409 56.100 -0.093 0.000 0.975 158 R CB -0.395 29.866 30.300 -0.064 0.000 0.866 158 R HN 0.613 nan 8.270 nan 0.000 0.446 159 H N -0.717 118.191 119.070 -0.270 0.000 2.529 159 H HA 0.001 4.557 4.556 0.000 0.000 0.277 159 H C 0.789 176.017 175.328 -0.167 0.000 0.999 159 H CA 0.816 56.711 56.048 -0.255 0.000 1.256 159 H CB 0.475 30.000 29.762 -0.395 0.000 1.402 159 H HN 0.460 nan 8.280 nan 0.000 0.566 160 G N 1.435 110.162 108.800 -0.122 0.000 2.132 160 G HA2 -0.210 3.750 3.960 0.000 0.000 0.228 160 G HA3 -0.210 3.750 3.960 0.000 0.000 0.228 160 G C 1.137 175.995 174.900 -0.071 0.000 1.000 160 G CA 0.339 45.349 45.100 -0.150 0.000 0.693 160 G HN 0.272 nan 8.290 nan 0.000 0.515 161 K N -0.316 120.064 120.400 -0.034 0.000 2.314 161 K HA 0.510 4.831 4.320 0.000 0.000 0.198 161 K C 1.105 177.718 176.600 0.022 0.000 1.045 161 K CA 1.215 57.505 56.287 0.005 0.000 0.988 161 K CB 0.515 32.989 32.500 -0.042 0.000 0.783 161 K HN 1.169 nan 8.250 nan 0.000 0.484 162 A N 0.472 123.280 122.820 -0.020 0.000 2.455 162 A HA 0.480 4.800 4.320 0.000 0.000 0.300 162 A C 0.579 178.106 177.584 -0.095 0.000 1.040 162 A CA -0.597 51.453 52.037 0.022 0.000 0.697 162 A CB 0.931 19.974 19.000 0.071 0.000 1.265 162 A HN 0.024 nan 8.150 nan 0.000 0.407 163 L N 0.252 121.408 121.223 -0.111 0.000 2.131 163 L HA 0.104 4.444 4.340 0.000 0.000 0.206 163 L C -0.116 176.464 176.870 -0.485 0.000 1.087 163 L CA 1.204 55.828 54.840 -0.359 0.000 0.767 163 L CB -0.258 41.586 42.059 -0.358 0.000 0.917 163 L HN 0.738 nan 8.230 nan 0.000 0.441 164 Y N -1.831 118.438 120.300 -0.051 0.000 2.615 164 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 164 Y C -0.220 175.636 175.900 -0.074 0.000 1.089 164 Y CA -1.422 56.636 58.100 -0.070 0.000 1.049 164 Y CB 1.735 40.140 38.460 -0.092 0.000 1.296 164 Y HN -0.328 nan 8.280 nan 0.000 0.470 165 V N -1.099 118.856 119.914 0.068 0.000 3.074 165 V HA 1.123 5.244 4.120 0.000 0.000 0.314 165 V C -0.381 175.576 176.094 -0.229 0.000 1.117 165 V CA -0.559 61.701 62.300 -0.067 0.000 1.014 165 V CB 1.561 33.381 31.823 -0.006 0.000 1.057 165 V HN 1.030 nan 8.190 nan 0.000 0.438 166 G N 0.937 109.484 108.800 -0.422 0.000 2.727 166 G HA2 0.798 4.758 3.960 0.000 0.000 0.289 166 G HA3 0.798 4.758 3.960 0.000 0.000 0.289 166 G C -1.294 173.448 174.900 -0.263 0.000 1.418 166 G CA -0.451 44.364 45.100 -0.475 0.000 0.818 166 G HN 1.539 nan 8.290 nan 0.000 0.486 167 I N -2.249 118.235 120.570 -0.143 0.000 2.785 167 I HA 0.867 5.038 4.170 0.000 0.000 0.302 167 I C -0.661 175.365 176.117 -0.152 0.000 1.069 167 I CA -0.991 60.173 61.300 -0.227 0.000 1.045 167 I CB 2.379 39.927 38.000 -0.753 0.000 1.236 167 I HN 0.512 nan 8.210 nan 0.000 0.429 168 S N 2.967 118.603 115.700 -0.106 0.000 2.536 168 S HA 0.455 4.925 4.470 0.000 0.000 0.287 168 S C -0.024 174.595 174.600 0.032 0.000 1.101 168 S CA -0.464 57.652 58.200 -0.140 0.000 0.950 168 S CB 0.892 63.987 63.200 -0.175 0.000 1.056 168 S HN 0.919 nan 8.310 nan 0.000 0.481 169 N N 1.051 119.809 118.700 0.096 0.000 2.741 169 N HA -0.187 4.553 4.740 0.000 0.000 0.251 169 N C -1.243 174.379 175.510 0.188 0.000 1.112 169 N CA 0.940 54.088 53.050 0.163 0.000 0.750 169 N CB -1.696 36.795 38.487 0.008 0.000 1.119 169 N HN 0.684 nan 8.380 nan 0.000 0.561 170 Y N 1.247 121.630 120.300 0.138 0.000 2.350 170 Y HA 0.277 4.827 4.550 0.000 0.000 0.340 170 Y C -1.605 174.516 175.900 0.369 0.000 1.006 170 Y CA -1.765 56.452 58.100 0.195 0.000 1.166 170 Y CB 1.039 39.608 38.460 0.180 0.000 1.168 170 Y HN -0.028 nan 8.280 nan 0.000 0.502 171 P HA -0.020 nan 4.420 nan 0.000 0.271 171 P C 0.115 177.603 177.300 0.314 0.000 1.233 171 P CA 0.163 63.402 63.100 0.231 0.000 0.789 171 P CB 0.923 32.642 31.700 0.031 0.000 0.951 172 A N 1.540 124.539 122.820 0.297 0.000 1.917 172 A HA -0.237 4.084 4.320 0.000 0.000 0.219 172 A C 1.749 179.424 177.584 0.152 0.000 1.182 172 A CA 2.118 54.271 52.037 0.194 0.000 0.633 172 A CB -1.347 17.732 19.000 0.131 0.000 0.819 172 A HN 0.478 nan 8.150 nan 0.000 0.448 173 D N -0.742 119.734 120.400 0.126 0.000 2.117 173 D HA -0.098 4.543 4.640 0.000 0.000 0.198 173 D C 1.759 178.132 176.300 0.121 0.000 0.982 173 D CA 1.081 55.139 54.000 0.097 0.000 0.828 173 D CB -0.321 40.517 40.800 0.064 0.000 0.967 173 D HN 0.348 nan 8.370 nan 0.000 0.464 174 L N 0.380 121.694 121.223 0.152 0.000 2.240 174 L HA 0.109 4.449 4.340 0.000 0.000 0.211 174 L C 2.001 179.095 176.870 0.373 0.000 1.106 174 L CA 0.940 55.904 54.840 0.206 0.000 0.793 174 L CB -0.463 41.655 42.059 0.099 0.000 0.927 174 L HN -0.067 nan 8.230 nan 0.000 0.446 175 A N -0.404 122.639 122.820 0.373 0.000 1.898 175 A HA -0.209 4.111 4.320 0.000 0.000 0.216 175 A C 2.502 180.186 177.584 0.167 0.000 1.181 175 A CA 1.533 53.757 52.037 0.312 0.000 0.620 175 A CB -0.577 18.630 19.000 0.345 0.000 0.819 175 A HN 0.450 nan 8.150 nan 0.000 0.442 176 R N -0.257 120.323 120.500 0.135 0.000 2.083 176 R HA -0.217 4.123 4.340 0.000 0.000 0.237 176 R C 2.301 178.647 176.300 0.078 0.000 1.137 176 R CA 2.046 58.197 56.100 0.084 0.000 0.951 176 R CB -0.357 29.983 30.300 0.066 0.000 0.851 176 R HN 0.692 nan 8.270 nan 0.000 0.434 177 Q N -0.386 119.473 119.800 0.098 0.000 2.084 177 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 177 Q C 2.179 178.229 176.000 0.084 0.000 0.978 177 Q CA 1.649 57.504 55.803 0.086 0.000 0.844 177 Q CB -0.121 28.675 28.738 0.096 0.000 0.898 177 Q HN 0.468 nan 8.270 nan 0.000 0.426 178 A N 0.938 123.823 122.820 0.109 0.000 1.873 178 A HA -0.168 4.152 4.320 0.000 0.000 0.215 178 A C 2.058 179.649 177.584 0.013 0.000 1.186 178 A CA 1.124 53.197 52.037 0.061 0.000 0.616 178 A CB -0.633 18.364 19.000 -0.006 0.000 0.823 178 A HN 0.294 nan 8.150 nan 0.000 0.442 179 I N -0.001 120.578 120.570 0.016 0.000 2.208 179 I HA -0.261 3.909 4.170 0.000 0.000 0.245 179 I C 1.826 177.950 176.117 0.013 0.000 1.097 179 I CA 1.604 62.909 61.300 0.008 0.000 1.363 179 I CB -0.423 37.588 38.000 0.019 0.000 1.051 179 I HN 0.253 nan 8.210 nan 0.000 0.413 180 D N 0.764 121.177 120.400 0.023 0.000 2.144 180 D HA -0.094 4.546 4.640 0.000 0.000 0.200 180 D C 2.266 178.577 176.300 0.018 0.000 0.978 180 D CA 1.215 55.227 54.000 0.020 0.000 0.833 180 D CB -0.136 40.678 40.800 0.024 0.000 0.961 180 D HN 0.333 nan 8.370 nan 0.000 0.470 181 I N 0.512 121.095 120.570 0.023 0.000 2.179 181 I HA -0.240 3.930 4.170 0.000 0.000 0.242 181 I C 2.391 178.516 176.117 0.013 0.000 1.088 181 I CA 0.730 62.042 61.300 0.020 0.000 1.357 181 I CB -0.135 37.882 38.000 0.028 0.000 1.051 181 I HN -0.029 nan 8.210 nan 0.000 0.409 182 L N 0.296 121.523 121.223 0.008 0.000 2.046 182 L HA -0.239 4.101 4.340 0.000 0.000 0.208 182 L C 2.640 179.512 176.870 0.003 0.000 1.077 182 L CA 1.552 56.394 54.840 0.002 0.000 0.747 182 L CB -0.607 41.447 42.059 -0.009 0.000 0.896 182 L HN 0.314 nan 8.230 nan 0.000 0.432 183 E N 0.239 120.441 120.200 0.004 0.000 2.110 183 E HA -0.299 4.051 4.350 0.000 0.000 0.193 183 E C 1.701 178.303 176.600 0.004 0.000 0.988 183 E CA 1.687 58.090 56.400 0.003 0.000 0.804 183 E CB 0.063 29.765 29.700 0.004 0.000 0.745 183 E HN 0.437 nan 8.360 nan 0.000 0.458 184 D N 0.098 120.501 120.400 0.006 0.000 2.097 184 D HA -0.134 4.506 4.640 0.000 0.000 0.197 184 D C 2.054 178.356 176.300 0.005 0.000 0.984 184 D CA 1.032 55.035 54.000 0.006 0.000 0.826 184 D CB -0.117 40.688 40.800 0.008 0.000 0.973 184 D HN 0.216 nan 8.370 nan 0.000 0.460 185 L N -0.867 120.360 121.223 0.006 0.000 2.265 185 L HA 0.038 4.379 4.340 0.000 0.000 0.215 185 L C 1.771 178.642 176.870 0.003 0.000 1.117 185 L CA 1.017 55.861 54.840 0.007 0.000 0.782 185 L CB -0.362 41.703 42.059 0.011 0.000 0.914 185 L HN 0.442 nan 8.230 nan 0.000 0.441 186 G N -0.688 108.112 108.800 -0.001 0.000 2.144 186 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 186 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 186 G C 0.269 175.162 174.900 -0.011 0.000 0.988 186 G CA 0.071 45.168 45.100 -0.006 0.000 0.659 186 G HN 0.239 nan 8.290 nan 0.000 0.522 187 T N 3.135 117.685 114.554 -0.007 0.000 3.064 187 T HA 0.531 4.881 4.350 0.000 0.000 0.367 187 T C -2.595 172.105 174.700 -0.000 0.000 1.202 187 T CA -0.924 61.169 62.100 -0.011 0.000 1.133 187 T CB 2.588 71.449 68.868 -0.012 0.000 1.074 187 T HN 0.145 nan 8.240 nan 0.000 0.519 188 P HA 0.180 nan 4.420 nan 0.000 0.271 188 P C 0.232 177.539 177.300 0.011 0.000 1.218 188 P CA -0.656 62.450 63.100 0.010 0.000 0.780 188 P CB 0.516 32.226 31.700 0.016 0.000 0.901 189 C N 4.434 123.729 119.300 -0.009 0.000 2.651 189 C HA 0.061 4.521 4.460 0.000 0.000 0.410 189 C C 2.023 176.994 174.990 -0.031 0.000 1.372 189 C CA -0.180 58.818 59.018 -0.034 0.000 1.707 189 C CB -2.048 25.663 27.740 -0.047 0.000 2.501 189 C HN 0.626 nan 8.230 nan 0.000 0.598 190 L N 6.543 127.736 121.223 -0.050 0.000 2.131 190 L HA 0.431 4.771 4.340 0.000 0.000 0.206 190 L C 0.525 177.335 176.870 -0.100 0.000 1.087 190 L CA 1.578 56.365 54.840 -0.088 0.000 0.767 190 L CB -0.182 41.776 42.059 -0.168 0.000 0.917 190 L HN 0.794 nan 8.230 nan 0.000 0.441 191 I N -2.010 118.500 120.570 -0.100 0.000 2.908 191 I HA 0.244 4.414 4.170 0.000 0.000 0.300 191 I C -1.584 174.570 176.117 0.061 0.000 1.385 191 I CA -0.906 60.377 61.300 -0.028 0.000 1.004 191 I CB 1.825 39.790 38.000 -0.058 0.000 1.309 191 I HN 0.099 nan 8.210 nan 0.000 0.449 192 H N 5.035 124.144 119.070 0.064 0.000 2.489 192 H HA 0.425 4.981 4.556 0.000 0.000 0.343 192 H C -1.279 174.159 175.328 0.183 0.000 1.086 192 H CA -0.475 55.644 56.048 0.119 0.000 1.198 192 H CB 1.649 31.448 29.762 0.061 0.000 1.490 192 H HN 0.556 nan 8.280 nan 0.000 0.504 193 Q N 7.345 127.299 119.800 0.257 0.000 2.462 193 Q HA 0.349 4.689 4.340 0.000 0.000 0.247 193 Q C -2.920 173.284 176.000 0.340 0.000 1.044 193 Q CA -2.072 53.885 55.803 0.256 0.000 0.803 193 Q CB 1.390 30.114 28.738 -0.024 0.000 1.190 193 Q HN 0.466 nan 8.270 nan 0.000 0.507 194 P HA 0.289 nan 4.420 nan 0.000 0.289 194 P C -1.436 176.138 177.300 0.457 0.000 1.302 194 P CA -0.803 62.614 63.100 0.529 0.000 0.923 194 P CB 1.630 33.510 31.700 0.300 0.000 1.238 195 K N 1.222 121.968 120.400 0.576 0.000 2.322 195 K HA 0.253 4.573 4.320 0.000 0.000 0.283 195 K C -1.492 175.437 176.600 0.549 0.000 1.042 195 K CA -0.103 56.522 56.287 0.562 0.000 0.958 195 K CB 0.076 32.884 32.500 0.515 0.000 0.984 195 K HN 0.463 nan 8.250 nan 0.000 0.473 196 Y N 2.419 122.871 120.300 0.253 0.000 2.390 196 Y HA 0.281 4.831 4.550 0.000 0.000 0.324 196 Y C -1.426 174.583 175.900 0.181 0.000 1.151 196 Y CA -0.624 57.570 58.100 0.156 0.000 1.053 196 Y CB 1.174 39.652 38.460 0.029 0.000 1.277 196 Y HN 0.745 nan 8.280 nan 0.000 0.432 197 S N 4.073 119.802 115.700 0.048 0.000 2.672 197 S HA 0.422 4.892 4.470 0.000 0.000 0.271 197 S C 0.048 174.521 174.600 -0.210 0.000 1.171 197 S CA -0.828 57.288 58.200 -0.140 0.000 0.817 197 S CB 0.999 64.159 63.200 -0.067 0.000 1.150 197 S HN 0.643 nan 8.310 nan 0.000 0.478 198 L N -0.350 120.521 121.223 -0.587 0.000 2.129 198 L HA -0.030 4.310 4.340 0.000 0.000 0.212 198 L C 1.245 177.929 176.870 -0.311 0.000 1.087 198 L CA 1.545 55.810 54.840 -0.958 0.000 0.757 198 L CB -0.534 40.818 42.059 -1.179 0.000 0.896 198 L HN 0.613 nan 8.230 nan 0.000 0.434 199 F N -1.183 118.674 119.950 -0.156 0.000 2.727 199 F HA 0.189 4.716 4.527 0.000 0.000 0.302 199 F C 0.672 176.506 175.800 0.057 0.000 1.097 199 F CA -0.215 57.755 58.000 -0.050 0.000 1.330 199 F CB 0.135 39.113 39.000 -0.037 0.000 1.084 199 F HN -0.060 nan 8.300 nan 0.000 0.578 200 E N 0.262 120.637 120.200 0.292 0.000 2.768 200 E HA 0.254 4.604 4.350 0.000 0.000 0.290 200 E C 0.153 177.020 176.600 0.446 0.000 1.100 200 E CA -0.032 56.582 56.400 0.357 0.000 0.768 200 E CB 0.777 30.704 29.700 0.380 0.000 1.501 200 E HN 0.292 nan 8.360 nan 0.000 0.384 201 R N 1.421 122.157 120.500 0.393 0.000 2.552 201 R HA 0.116 4.456 4.340 0.000 0.000 0.314 201 R C 1.696 178.108 176.300 0.187 0.000 1.041 201 R CA -0.247 56.086 56.100 0.388 0.000 1.076 201 R CB 0.189 30.718 30.300 0.381 0.000 1.290 201 R HN 0.487 nan 8.270 nan 0.000 0.563 202 W N 1.034 122.412 121.300 0.130 0.000 2.325 202 W HA -0.221 4.439 4.660 0.000 0.000 0.299 202 W C 1.147 177.649 176.519 -0.029 0.000 1.215 202 W CA 1.585 58.961 57.345 0.051 0.000 1.244 202 W CB -0.923 28.571 29.460 0.056 0.000 1.140 202 W HN 0.031 nan 8.180 nan 0.000 0.523 203 V N -0.057 119.207 119.914 -1.083 0.000 2.867 203 V HA -0.187 3.933 4.120 0.000 0.000 0.260 203 V C 1.874 177.596 176.094 -0.620 0.000 1.099 203 V CA 2.166 63.749 62.300 -1.194 0.000 1.122 203 V CB -1.034 29.945 31.823 -1.407 0.000 0.708 203 V HN 0.213 nan 8.190 nan 0.000 0.490 204 E N 0.426 120.379 120.200 -0.411 0.000 2.482 204 E HA -0.074 4.276 4.350 0.000 0.000 0.196 204 E C 0.939 177.469 176.600 -0.116 0.000 1.047 204 E CA 0.731 56.991 56.400 -0.234 0.000 0.869 204 E CB -0.092 29.545 29.700 -0.106 0.000 0.836 204 E HN 0.655 nan 8.360 nan 0.000 0.520 205 D N -0.487 119.870 120.400 -0.072 0.000 2.328 205 D HA 0.051 4.691 4.640 0.000 0.000 0.226 205 D C 1.235 177.533 176.300 -0.004 0.000 1.066 205 D CA 0.535 54.538 54.000 0.005 0.000 0.861 205 D CB 0.975 41.827 40.800 0.087 0.000 0.912 205 D HN 0.346 nan 8.370 nan 0.000 0.521 206 G N 0.041 108.803 108.800 -0.062 0.000 3.511 206 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 206 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 206 G C 0.935 175.780 174.900 -0.092 0.000 1.001 206 G CA 0.064 45.135 45.100 -0.047 0.000 0.877 206 G HN 0.229 nan 8.290 nan 0.000 0.450 207 L N 1.745 122.876 121.223 -0.154 0.000 1.989 207 L HA 0.223 4.563 4.340 0.000 0.000 0.211 207 L C 2.725 179.434 176.870 -0.269 0.000 1.071 207 L CA 2.349 57.047 54.840 -0.236 0.000 0.749 207 L CB -0.509 41.280 42.059 -0.450 0.000 0.890 207 L HN 0.343 nan 8.230 nan 0.000 0.431 208 L N -0.715 120.310 121.223 -0.330 0.000 2.079 208 L HA -0.220 4.120 4.340 0.000 0.000 0.210 208 L C 2.658 179.423 176.870 -0.175 0.000 1.081 208 L CA 1.216 55.888 54.840 -0.279 0.000 0.752 208 L CB -1.042 40.821 42.059 -0.327 0.000 0.896 208 L HN 0.422 nan 8.230 nan 0.000 0.433 209 A N 0.094 122.829 122.820 -0.142 0.000 1.930 209 A HA -0.194 4.127 4.320 0.000 0.000 0.217 209 A C 2.212 179.753 177.584 -0.072 0.000 1.175 209 A CA 1.438 53.420 52.037 -0.093 0.000 0.627 209 A CB -0.580 18.377 19.000 -0.072 0.000 0.815 209 A HN 0.332 nan 8.150 nan 0.000 0.443 210 L N 0.053 121.233 121.223 -0.071 0.000 2.012 210 L HA -0.145 4.195 4.340 0.000 0.000 0.210 210 L C 2.236 179.079 176.870 -0.047 0.000 1.073 210 L CA 1.866 56.680 54.840 -0.044 0.000 0.748 210 L CB -0.526 41.515 42.059 -0.030 0.000 0.891 210 L HN 0.400 nan 8.230 nan 0.000 0.431 211 L N -0.777 120.401 121.223 -0.075 0.000 2.083 211 L HA -0.230 4.110 4.340 0.000 0.000 0.209 211 L C 2.708 179.547 176.870 -0.051 0.000 1.083 211 L CA 1.748 56.551 54.840 -0.061 0.000 0.752 211 L CB -0.762 41.243 42.059 -0.090 0.000 0.899 211 L HN 0.515 nan 8.230 nan 0.000 0.433 212 Q N 0.599 120.361 119.800 -0.063 0.000 2.050 212 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 212 Q C 2.162 178.140 176.000 -0.036 0.000 0.980 212 Q CA 1.990 57.762 55.803 -0.051 0.000 0.840 212 Q CB -0.072 28.631 28.738 -0.058 0.000 0.898 212 Q HN 0.497 nan 8.270 nan 0.000 0.424 213 E N -0.149 120.031 120.200 -0.034 0.000 2.097 213 E HA -0.217 4.133 4.350 0.000 0.000 0.196 213 E C 1.356 177.946 176.600 -0.017 0.000 1.000 213 E CA 1.188 57.574 56.400 -0.023 0.000 0.804 213 E CB 0.161 29.849 29.700 -0.020 0.000 0.740 213 E HN 0.163 nan 8.360 nan 0.000 0.454 214 K N -0.894 119.497 120.400 -0.016 0.000 2.393 214 K HA 0.072 4.392 4.320 0.000 0.000 0.193 214 K C 1.001 177.594 176.600 -0.011 0.000 1.026 214 K CA 0.757 57.038 56.287 -0.009 0.000 1.064 214 K CB 0.837 33.336 32.500 -0.003 0.000 0.833 214 K HN 0.344 nan 8.250 nan 0.000 0.521 215 G N 1.502 110.291 108.800 -0.017 0.000 2.160 215 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 215 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 215 G C -0.013 174.875 174.900 -0.021 0.000 1.022 215 G CA 0.189 45.278 45.100 -0.019 0.000 0.741 215 G HN 0.105 nan 8.290 nan 0.000 0.508 216 V N 0.386 120.288 119.914 -0.020 0.000 2.472 216 V HA 0.773 4.893 4.120 0.000 0.000 0.290 216 V C 1.308 177.391 176.094 -0.019 0.000 1.037 216 V CA -0.029 62.261 62.300 -0.017 0.000 0.908 216 V CB 1.489 33.313 31.823 0.002 0.000 0.985 216 V HN 0.651 nan 8.190 nan 0.000 0.454 217 G N 3.067 111.853 108.800 -0.023 0.000 2.621 217 G HA2 0.593 4.553 3.960 0.000 0.000 0.271 217 G HA3 0.593 4.553 3.960 0.000 0.000 0.271 217 G C -0.223 174.693 174.900 0.026 0.000 1.236 217 G CA 0.098 45.188 45.100 -0.016 0.000 0.958 217 G HN 1.033 nan 8.290 nan 0.000 0.512 218 S N -1.708 114.014 115.700 0.037 0.000 2.533 218 S HA 0.605 5.075 4.470 0.000 0.000 0.271 218 S C -1.085 173.582 174.600 0.111 0.000 1.143 218 S CA -0.747 57.503 58.200 0.084 0.000 0.891 218 S CB 1.771 64.978 63.200 0.011 0.000 1.105 218 S HN 0.966 nan 8.310 nan 0.000 0.468 219 I N 1.960 122.636 120.570 0.176 0.000 2.500 219 I HA 0.678 4.848 4.170 0.000 0.000 0.286 219 I C -0.329 175.922 176.117 0.223 0.000 1.063 219 I CA -0.820 60.594 61.300 0.190 0.000 1.062 219 I CB 1.310 39.446 38.000 0.227 0.000 1.223 219 I HN 1.052 nan 8.210 nan 0.000 0.435 220 A N 7.192 130.139 122.820 0.212 0.000 2.409 220 A HA 0.366 4.687 4.320 0.000 0.000 0.267 220 A C -0.897 176.839 177.584 0.253 0.000 1.127 220 A CA -0.130 52.064 52.037 0.262 0.000 0.795 220 A CB 0.083 19.244 19.000 0.269 0.000 1.061 220 A HN 0.693 nan 8.150 nan 0.000 0.502 221 F N 2.906 122.946 119.950 0.150 0.000 2.377 221 F HA 0.433 4.960 4.527 0.000 0.000 0.328 221 F C 1.216 177.098 175.800 0.137 0.000 1.094 221 F CA 0.652 58.717 58.000 0.109 0.000 1.093 221 F CB 1.245 40.281 39.000 0.060 0.000 1.214 221 F HN 0.720 nan 8.300 nan 0.000 0.518 222 S N 3.983 119.496 115.700 -0.311 0.000 3.608 222 S HA -0.102 4.368 4.470 0.000 0.000 0.382 222 S C -1.800 172.830 174.600 0.050 0.000 0.945 222 S CA 0.427 58.595 58.200 -0.054 0.000 1.256 222 S CB -0.700 62.636 63.200 0.227 0.000 0.913 222 S HN 0.656 nan 8.310 nan 0.000 0.518 223 P HA 0.105 nan 4.420 nan 0.000 0.240 223 P C 0.878 178.152 177.300 -0.042 0.000 1.190 223 P CA 0.463 63.558 63.100 -0.007 0.000 0.781 223 P CB 0.057 31.753 31.700 -0.006 0.000 0.931 224 L N -0.794 120.413 121.223 -0.026 0.000 2.741 224 L HA 0.430 4.770 4.340 0.000 0.000 0.237 224 L C 0.750 177.627 176.870 0.011 0.000 1.178 224 L CA -0.264 54.555 54.840 -0.036 0.000 0.973 224 L CB -0.607 41.440 42.059 -0.019 0.000 1.255 224 L HN -0.128 nan 8.230 nan 0.000 0.498 225 A N 0.543 123.395 122.820 0.053 0.000 2.687 225 A HA -0.139 4.182 4.320 0.000 0.000 0.299 225 A C 1.428 179.115 177.584 0.172 0.000 1.497 225 A CA 0.720 52.848 52.037 0.152 0.000 0.751 225 A CB -1.924 17.218 19.000 0.237 0.000 1.048 225 A HN 1.032 nan 8.150 nan 0.000 0.464 226 G N -2.019 106.870 108.800 0.148 0.000 2.203 226 G HA2 0.227 4.187 3.960 0.000 0.000 0.263 226 G HA3 0.227 4.187 3.960 0.000 0.000 0.263 226 G C 1.180 176.140 174.900 0.099 0.000 1.012 226 G CA 1.038 46.226 45.100 0.147 0.000 0.749 226 G HN 3.045 nan 8.290 nan 0.000 0.512 227 G N -1.833 107.016 108.800 0.083 0.000 2.201 227 G HA2 -0.258 3.702 3.960 0.000 0.000 0.212 227 G HA3 -0.258 3.702 3.960 0.000 0.000 0.212 227 G C 0.963 175.940 174.900 0.128 0.000 0.994 227 G CA 1.048 46.182 45.100 0.056 0.000 0.644 227 G HN 0.840 nan 8.290 nan 0.000 0.508 228 Q N -0.383 119.555 119.800 0.231 0.000 2.167 228 Q HA 0.173 4.513 4.340 0.000 0.000 0.202 228 Q C 1.552 177.708 176.000 0.259 0.000 0.970 228 Q CA 0.875 56.902 55.803 0.374 0.000 0.855 228 Q CB -0.008 28.960 28.738 0.383 0.000 0.911 228 Q HN 0.586 nan 8.270 nan 0.000 0.438 229 L N 2.006 123.281 121.223 0.087 0.000 2.934 229 L HA 0.148 4.488 4.340 0.000 0.000 0.233 229 L C 0.228 177.087 176.870 -0.019 0.000 1.358 229 L CA -0.319 54.491 54.840 -0.050 0.000 1.233 229 L CB -0.407 41.513 42.059 -0.232 0.000 1.594 229 L HN 0.184 nan 8.230 nan 0.000 0.439 230 T N -5.538 109.034 114.554 0.030 0.000 2.647 230 T HA 0.209 4.559 4.350 0.000 0.000 0.295 230 T C 0.291 174.996 174.700 0.009 0.000 1.126 230 T CA -0.413 61.688 62.100 0.003 0.000 1.040 230 T CB 1.370 70.227 68.868 -0.019 0.000 1.472 230 T HN 0.142 nan 8.240 nan 0.000 0.500 231 D N -0.898 119.491 120.400 -0.019 0.000 2.319 231 D HA 0.046 4.687 4.640 0.000 0.000 0.230 231 D C 1.549 177.810 176.300 -0.065 0.000 1.094 231 D CA -0.252 53.735 54.000 -0.021 0.000 0.856 231 D CB -0.250 40.536 40.800 -0.023 0.000 0.915 231 D HN 0.598 nan 8.370 nan 0.000 0.517 232 R N -0.226 120.194 120.500 -0.133 0.000 2.083 232 R HA -0.206 4.134 4.340 0.000 0.000 0.237 232 R C 0.766 176.816 176.300 -0.416 0.000 1.137 232 R CA 1.377 57.275 56.100 -0.337 0.000 0.951 232 R CB -0.220 29.752 30.300 -0.546 0.000 0.851 232 R HN 0.240 nan 8.270 nan 0.000 0.434 233 Y N -0.301 120.004 120.300 0.009 0.000 2.458 233 Y HA 0.179 4.729 4.550 0.000 0.000 0.256 233 Y C 1.388 177.294 175.900 0.009 0.000 1.159 233 Y CA -0.180 57.926 58.100 0.010 0.000 1.261 233 Y CB 0.363 38.834 38.460 0.019 0.000 1.119 233 Y HN 0.014 nan 8.280 nan 0.000 0.524 234 L N -0.655 120.625 121.223 0.096 0.000 2.117 234 L HA 0.071 4.411 4.340 0.000 0.000 0.200 234 L C 0.344 177.233 176.870 0.032 0.000 1.110 234 L CA 0.658 55.536 54.840 0.064 0.000 0.774 234 L CB -0.261 41.824 42.059 0.044 0.000 0.934 234 L HN 0.058 nan 8.230 nan 0.000 0.456 256 T N 0.268 114.702 114.554 -0.200 0.000 2.813 256 T HA 0.560 4.910 4.350 0.000 0.000 0.297 256 T C 1.181 175.803 174.700 -0.131 0.000 1.036 256 T CA 0.082 62.098 62.100 -0.140 0.000 1.044 256 T CB 1.541 70.331 68.868 -0.130 0.000 0.993 256 T HN 1.087 nan 8.240 nan 0.000 0.535 257 A N 1.141 123.909 122.820 -0.086 0.000 1.933 257 A HA -0.074 4.246 4.320 0.000 0.000 0.218 257 A C 1.971 179.514 177.584 -0.067 0.000 1.175 257 A CA 1.679 53.679 52.037 -0.062 0.000 0.628 257 A CB -1.004 17.976 19.000 -0.034 0.000 0.814 257 A HN 0.901 nan 8.150 nan 0.000 0.444 258 D N -0.031 120.320 120.400 -0.080 0.000 2.087 258 D HA -0.139 4.501 4.640 0.000 0.000 0.192 258 D C 1.937 178.161 176.300 -0.126 0.000 0.993 258 D CA 1.619 55.564 54.000 -0.091 0.000 0.828 258 D CB -0.283 40.457 40.800 -0.100 0.000 0.968 258 D HN 0.491 nan 8.370 nan 0.000 0.448 259 K N -0.138 120.149 120.400 -0.188 0.000 2.148 259 K HA -0.075 4.245 4.320 0.000 0.000 0.204 259 K C 1.995 178.516 176.600 -0.132 0.000 1.050 259 K CA 0.207 56.343 56.287 -0.252 0.000 0.942 259 K CB -0.133 32.123 32.500 -0.407 0.000 0.724 259 K HN 0.037 nan 8.250 nan 0.000 0.446 260 L N 1.982 123.134 121.223 -0.117 0.000 2.046 260 L HA -0.194 4.147 4.340 0.000 0.000 0.208 260 L C 2.242 179.108 176.870 -0.007 0.000 1.077 260 L CA 1.833 56.641 54.840 -0.054 0.000 0.747 260 L CB -0.409 41.618 42.059 -0.053 0.000 0.896 260 L HN 0.185 nan 8.230 nan 0.000 0.432 261 E N -0.593 119.595 120.200 -0.020 0.000 2.077 261 E HA -0.257 4.093 4.350 0.000 0.000 0.193 261 E C 2.119 178.725 176.600 0.010 0.000 0.989 261 E CA 1.347 57.746 56.400 -0.001 0.000 0.800 261 E CB -0.036 29.659 29.700 -0.008 0.000 0.746 261 E HN 0.528 nan 8.360 nan 0.000 0.452 262 K N 0.026 120.430 120.400 0.006 0.000 2.026 262 K HA -0.123 4.198 4.320 0.000 0.000 0.208 262 K C 2.187 178.849 176.600 0.105 0.000 1.048 262 K CA 1.446 57.765 56.287 0.052 0.000 0.929 262 K CB -0.111 32.428 32.500 0.065 0.000 0.713 262 K HN 0.044 nan 8.250 nan 0.000 0.439 263 V N 1.546 121.544 119.914 0.139 0.000 2.332 263 V HA -0.268 3.852 4.120 0.000 0.000 0.248 263 V C 2.246 178.383 176.094 0.071 0.000 1.055 263 V CA 1.734 64.115 62.300 0.136 0.000 1.038 263 V CB -0.489 31.433 31.823 0.166 0.000 0.651 263 V HN 0.285 nan 8.190 nan 0.000 0.450 264 R N -0.426 120.108 120.500 0.057 0.000 2.081 264 R HA -0.108 4.233 4.340 0.000 0.000 0.235 264 R C 2.534 178.851 176.300 0.029 0.000 1.131 264 R CA 1.442 57.566 56.100 0.040 0.000 0.960 264 R CB -0.299 30.021 30.300 0.034 0.000 0.856 264 R HN 0.477 nan 8.270 nan 0.000 0.436 265 R N 0.294 120.810 120.500 0.027 0.000 2.090 265 R HA -0.023 4.317 4.340 0.000 0.000 0.228 265 R C 2.264 178.572 176.300 0.013 0.000 1.110 265 R CA 0.989 57.100 56.100 0.019 0.000 0.973 265 R CB -0.247 30.062 30.300 0.014 0.000 0.869 265 R HN 0.174 nan 8.270 nan 0.000 0.440 266 L N 0.599 121.826 121.223 0.007 0.000 2.093 266 L HA -0.154 4.186 4.340 0.000 0.000 0.208 266 L C 2.151 179.017 176.870 -0.005 0.000 1.085 266 L CA 1.104 55.933 54.840 -0.017 0.000 0.755 266 L CB -0.427 41.591 42.059 -0.068 0.000 0.904 266 L HN 0.213 nan 8.230 nan 0.000 0.435 267 N N 0.211 118.914 118.700 0.005 0.000 2.223 267 N HA -0.246 4.494 4.740 0.000 0.000 0.185 267 N C 1.770 177.287 175.510 0.011 0.000 1.016 267 N CA 1.198 54.254 53.050 0.009 0.000 0.863 267 N CB 0.109 38.606 38.487 0.018 0.000 0.983 267 N HN 0.207 nan 8.380 nan 0.000 0.429 268 E N -0.263 119.946 120.200 0.014 0.000 2.072 268 E HA -0.107 4.243 4.350 0.000 0.000 0.191 268 E C 1.771 178.379 176.600 0.014 0.000 0.985 268 E CA 0.666 57.075 56.400 0.014 0.000 0.801 268 E CB -0.429 29.281 29.700 0.016 0.000 0.750 268 E HN 0.379 nan 8.360 nan 0.000 0.452 269 L N 0.268 121.503 121.223 0.019 0.000 2.046 269 L HA 0.010 4.350 4.340 0.000 0.000 0.208 269 L C 2.134 179.018 176.870 0.023 0.000 1.077 269 L CA 2.195 57.052 54.840 0.028 0.000 0.747 269 L CB -1.054 41.033 42.059 0.047 0.000 0.896 269 L HN 0.180 nan 8.230 nan 0.000 0.432 270 A N -0.309 122.525 122.820 0.022 0.000 1.877 270 A HA -0.118 4.202 4.320 0.000 0.000 0.216 270 A C 2.481 180.065 177.584 -0.000 0.000 1.186 270 A CA 1.932 53.978 52.037 0.015 0.000 0.620 270 A CB -1.254 17.756 19.000 0.015 0.000 0.822 270 A HN 0.581 nan 8.150 nan 0.000 0.443 271 A N -0.196 122.625 122.820 0.002 0.000 1.940 271 A HA -0.208 4.112 4.320 0.000 0.000 0.219 271 A C 2.207 179.787 177.584 -0.007 0.000 1.176 271 A CA 1.707 53.743 52.037 -0.002 0.000 0.631 271 A CB -0.491 18.510 19.000 0.001 0.000 0.814 271 A HN 0.564 nan 8.150 nan 0.000 0.446 272 R N -0.902 119.595 120.500 -0.004 0.000 2.152 272 R HA -0.041 4.299 4.340 0.000 0.000 0.232 272 R C 1.867 178.155 176.300 -0.021 0.000 1.117 272 R CA 1.339 57.434 56.100 -0.008 0.000 0.981 272 R CB -0.178 30.122 30.300 -0.001 0.000 0.870 272 R HN 0.458 nan 8.270 nan 0.000 0.451 273 R N -0.496 119.985 120.500 -0.031 0.000 2.317 273 R HA 0.100 4.440 4.340 0.000 0.000 0.208 273 R C 0.668 176.937 176.300 -0.051 0.000 0.914 273 R CA 0.493 56.558 56.100 -0.059 0.000 1.060 273 R CB 0.709 30.954 30.300 -0.091 0.000 1.015 273 R HN 0.334 nan 8.270 nan 0.000 0.498 274 G N 1.315 110.096 108.800 -0.032 0.000 2.160 274 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 274 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 274 G C -0.191 174.696 174.900 -0.023 0.000 1.008 274 G CA 0.071 45.156 45.100 -0.026 0.000 0.724 274 G HN 0.359 nan 8.290 nan 0.000 0.514 275 Q N -0.659 119.129 119.800 -0.020 0.000 2.413 275 Q HA 0.509 4.849 4.340 0.000 0.000 0.276 275 Q C 0.078 176.076 176.000 -0.004 0.000 1.099 275 Q CA -1.004 54.792 55.803 -0.012 0.000 0.814 275 Q CB 1.882 30.613 28.738 -0.012 0.000 1.379 275 Q HN 0.347 nan 8.270 nan 0.000 0.436 276 K N 0.800 121.199 120.400 -0.001 0.000 2.180 276 K HA 0.032 4.353 4.320 0.000 0.000 0.251 276 K C 0.941 177.542 176.600 0.002 0.000 1.014 276 K CA -0.330 55.956 56.287 -0.001 0.000 0.913 276 K CB 0.561 33.059 32.500 -0.002 0.000 1.008 276 K HN 0.391 nan 8.250 nan 0.000 0.490 277 L N 2.224 123.446 121.223 -0.002 0.000 2.042 277 L HA -0.240 4.100 4.340 0.000 0.000 0.210 277 L C 2.249 179.108 176.870 -0.018 0.000 1.076 277 L CA 2.160 56.994 54.840 -0.011 0.000 0.749 277 L CB -0.818 41.231 42.059 -0.015 0.000 0.893 277 L HN 0.847 nan 8.230 nan 0.000 0.432 278 S N -1.403 114.288 115.700 -0.014 0.000 2.382 278 S HA -0.266 4.204 4.470 0.000 0.000 0.228 278 S C 1.864 176.466 174.600 0.005 0.000 1.027 278 S CA 1.291 59.482 58.200 -0.015 0.000 0.991 278 S CB -0.729 62.465 63.200 -0.011 0.000 0.823 278 S HN 0.693 nan 8.310 nan 0.000 0.469 279 Q N 0.410 120.219 119.800 0.016 0.000 2.050 279 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 279 Q C 2.335 178.379 176.000 0.073 0.000 0.980 279 Q CA 1.619 57.442 55.803 0.032 0.000 0.840 279 Q CB -0.306 28.443 28.738 0.019 0.000 0.898 279 Q HN 0.642 nan 8.270 nan 0.000 0.424 280 M N 0.174 119.824 119.600 0.083 0.000 2.159 280 M HA -0.157 4.323 4.480 0.000 0.000 0.263 280 M C 2.060 178.495 176.300 0.226 0.000 1.063 280 M CA 1.581 56.997 55.300 0.192 0.000 1.110 280 M CB -0.074 32.620 32.600 0.157 0.000 1.374 280 M HN 0.253 nan 8.290 nan 0.000 0.411 281 A N 0.572 123.428 122.820 0.060 0.000 1.933 281 A HA -0.125 4.195 4.320 0.000 0.000 0.218 281 A C 1.964 179.581 177.584 0.055 0.000 1.175 281 A CA 1.380 53.400 52.037 -0.029 0.000 0.628 281 A CB -0.893 18.025 19.000 -0.137 0.000 0.814 281 A HN 0.587 nan 8.150 nan 0.000 0.444 282 L N -0.878 120.383 121.223 0.063 0.000 2.027 282 L HA -0.157 4.183 4.340 0.000 0.000 0.206 282 L C 3.115 180.055 176.870 0.116 0.000 1.074 282 L CA 1.039 55.920 54.840 0.067 0.000 0.745 282 L CB -0.689 41.398 42.059 0.047 0.000 0.898 282 L HN 0.417 nan 8.230 nan 0.000 0.433 283 A N -0.395 122.540 122.820 0.192 0.000 1.908 283 A HA -0.291 4.030 4.320 0.000 0.000 0.218 283 A C 2.039 179.819 177.584 0.327 0.000 1.181 283 A CA 1.760 53.971 52.037 0.289 0.000 0.627 283 A CB -1.162 18.058 19.000 0.367 0.000 0.818 283 A HN 0.650 nan 8.150 nan 0.000 0.445 284 W N 0.527 121.829 121.300 0.003 0.000 2.342 284 W HA -0.180 4.480 4.660 0.000 0.000 0.297 284 W C 1.876 178.184 176.519 -0.351 0.000 1.213 284 W CA 2.123 59.154 57.345 -0.522 0.000 1.251 284 W CB -0.189 28.925 29.460 -0.577 0.000 1.136 284 W HN 0.108 nan 8.180 nan 0.000 0.526 285 V N 1.273 121.156 119.914 -0.050 0.000 2.469 285 V HA -0.261 3.859 4.120 0.000 0.000 0.251 285 V C 1.651 177.633 176.094 -0.188 0.000 1.064 285 V CA 1.597 63.747 62.300 -0.249 0.000 1.066 285 V CB -0.679 31.070 31.823 -0.123 0.000 0.667 285 V HN 0.182 nan 8.190 nan 0.000 0.461 286 L N 0.664 121.825 121.223 -0.103 0.000 2.984 286 L HA 0.234 4.575 4.340 0.000 0.000 0.246 286 L C 2.119 178.957 176.870 -0.053 0.000 1.268 286 L CA -0.057 54.752 54.840 -0.051 0.000 1.054 286 L CB -0.340 41.723 42.059 0.007 0.000 1.393 286 L HN 0.379 nan 8.230 nan 0.000 0.532 287 R N -1.023 119.375 120.500 -0.169 0.000 2.080 287 R HA 0.004 4.344 4.340 0.000 0.000 0.222 287 R C 1.199 177.448 176.300 -0.085 0.000 1.107 287 R CA 0.918 56.962 56.100 -0.093 0.000 0.980 287 R CB -0.131 29.950 30.300 -0.366 0.000 0.879 287 R HN 0.175 nan 8.270 nan 0.000 0.439 288 N N 0.417 119.020 118.700 -0.162 0.000 2.373 288 N HA -0.015 4.725 4.740 0.000 0.000 0.181 288 N C -0.609 174.853 175.510 -0.079 0.000 1.082 288 N CA 0.671 53.653 53.050 -0.114 0.000 0.885 288 N CB 0.297 38.695 38.487 -0.148 0.000 0.977 288 N HN 0.213 nan 8.380 nan 0.000 0.462 289 D N -0.471 119.885 120.400 -0.074 0.000 3.017 289 D HA -0.159 4.481 4.640 0.000 0.000 0.220 289 D C 0.009 176.276 176.300 -0.055 0.000 1.141 289 D CA 0.324 54.295 54.000 -0.048 0.000 0.848 289 D CB -1.535 39.247 40.800 -0.030 0.000 1.102 289 D HN 0.275 nan 8.370 nan 0.000 0.427 290 N N -0.024 118.630 118.700 -0.078 0.000 2.398 290 N HA 0.065 4.805 4.740 0.000 0.000 0.188 290 N C -0.046 175.414 175.510 -0.083 0.000 1.122 290 N CA 0.393 53.389 53.050 -0.091 0.000 0.866 290 N CB 1.014 39.424 38.487 -0.128 0.000 0.970 290 N HN 0.138 nan 8.380 nan 0.000 0.462 291 V N -0.228 119.657 119.914 -0.047 0.000 2.760 291 V HA 0.176 4.296 4.120 0.000 0.000 0.309 291 V C 0.931 177.028 176.094 0.004 0.000 1.077 291 V CA -0.526 61.767 62.300 -0.011 0.000 0.910 291 V CB 2.173 34.028 31.823 0.054 0.000 1.008 291 V HN 0.014 nan 8.190 nan 0.000 0.424 292 T N 1.326 115.890 114.554 0.017 0.000 2.809 292 T HA 0.031 4.381 4.350 0.000 0.000 0.260 292 T C 0.689 175.410 174.700 0.035 0.000 1.039 292 T CA 1.381 63.492 62.100 0.019 0.000 1.141 292 T CB 0.116 68.992 68.868 0.014 0.000 0.869 292 T HN 0.616 nan 8.240 nan 0.000 0.437 293 S N 0.060 115.797 115.700 0.062 0.000 2.596 293 S HA 0.583 5.054 4.470 0.000 0.000 0.270 293 S C -1.616 173.040 174.600 0.093 0.000 1.155 293 S CA -0.912 57.333 58.200 0.074 0.000 0.827 293 S CB 1.700 64.962 63.200 0.103 0.000 1.130 293 S HN 0.296 nan 8.310 nan 0.000 0.467 294 V N 1.682 121.643 119.914 0.078 0.000 2.513 294 V HA 0.804 4.924 4.120 0.000 0.000 0.299 294 V C -0.785 175.351 176.094 0.070 0.000 1.035 294 V CA -0.863 61.483 62.300 0.076 0.000 0.889 294 V CB 1.205 33.057 31.823 0.049 0.000 0.988 294 V HN 0.730 nan 8.190 nan 0.000 0.440 295 L N 6.912 128.173 121.223 0.064 0.000 2.262 295 L HA 0.632 4.972 4.340 0.000 0.000 0.288 295 L C -0.141 176.711 176.870 -0.030 0.000 1.035 295 L CA -0.260 54.599 54.840 0.032 0.000 0.820 295 L CB 0.660 42.758 42.059 0.065 0.000 1.204 295 L HN 0.820 nan 8.230 nan 0.000 0.424 296 I N 1.449 122.016 120.570 -0.006 0.000 2.677 296 I HA 0.873 5.044 4.170 0.000 0.000 0.305 296 I C 0.503 176.623 176.117 0.005 0.000 0.988 296 I CA -0.485 60.810 61.300 -0.008 0.000 1.260 296 I CB 1.478 39.492 38.000 0.023 0.000 1.410 296 I HN 0.602 nan 8.210 nan 0.000 0.523 297 G N 2.644 111.451 108.800 0.012 0.000 2.471 297 G HA2 0.798 4.758 3.960 0.000 0.000 0.332 297 G HA3 0.798 4.758 3.960 0.000 0.000 0.332 297 G C -1.301 173.641 174.900 0.070 0.000 1.176 297 G CA -0.612 44.527 45.100 0.065 0.000 0.949 297 G HN 1.117 nan 8.290 nan 0.000 0.488 298 A N -0.473 122.409 122.820 0.103 0.000 2.589 298 A HA 0.665 4.985 4.320 0.000 0.000 0.296 298 A C 0.348 177.951 177.584 0.032 0.000 1.062 298 A CA 0.268 52.345 52.037 0.066 0.000 0.686 298 A CB 1.279 20.334 19.000 0.091 0.000 1.282 298 A HN 1.615 nan 8.150 nan 0.000 0.404 299 S N 0.233 115.919 115.700 -0.023 0.000 2.520 299 S HA 0.343 4.813 4.470 0.000 0.000 0.219 299 S C 0.329 174.886 174.600 -0.071 0.000 1.028 299 S CA 0.131 58.286 58.200 -0.074 0.000 0.921 299 S CB -0.037 63.110 63.200 -0.088 0.000 0.844 299 S HN 0.624 nan 8.310 nan 0.000 0.495 300 K N 0.980 121.358 120.400 -0.037 0.000 2.464 300 K HA 0.464 4.785 4.320 0.000 0.000 0.253 300 K C -2.731 173.869 176.600 -0.000 0.000 0.933 300 K CA -2.372 53.899 56.287 -0.028 0.000 0.801 300 K CB 2.126 34.608 32.500 -0.029 0.000 1.271 300 K HN -0.289 nan 8.250 nan 0.000 0.430 301 P HA -0.242 nan 4.420 nan 0.000 0.218 301 P C 1.143 178.459 177.300 0.027 0.000 1.148 301 P CA 1.388 64.505 63.100 0.028 0.000 0.822 301 P CB 0.197 31.912 31.700 0.026 0.000 0.784 302 S N -0.948 114.759 115.700 0.012 0.000 2.399 302 S HA -0.249 4.221 4.470 0.000 0.000 0.231 302 S C 2.003 176.610 174.600 0.012 0.000 1.022 302 S CA 1.106 59.311 58.200 0.009 0.000 0.983 302 S CB -1.208 61.991 63.200 -0.001 0.000 0.803 302 S HN 0.215 nan 8.310 nan 0.000 0.480 303 Q N 0.790 120.597 119.800 0.012 0.000 2.084 303 Q HA 0.067 4.407 4.340 0.000 0.000 0.202 303 Q C 2.239 178.257 176.000 0.030 0.000 0.978 303 Q CA 1.760 57.572 55.803 0.015 0.000 0.844 303 Q CB -0.423 28.322 28.738 0.012 0.000 0.898 303 Q HN 0.627 nan 8.270 nan 0.000 0.426 304 I N 0.735 121.333 120.570 0.047 0.000 2.226 304 I HA -0.275 3.896 4.170 0.000 0.000 0.245 304 I C 1.959 178.106 176.117 0.050 0.000 1.100 304 I CA 1.253 62.592 61.300 0.064 0.000 1.374 304 I CB -0.300 37.758 38.000 0.097 0.000 1.057 304 I HN 0.255 nan 8.210 nan 0.000 0.413 305 E N 0.769 120.993 120.200 0.040 0.000 2.110 305 E HA -0.228 4.122 4.350 0.000 0.000 0.193 305 E C 1.682 178.294 176.600 0.020 0.000 0.988 305 E CA 1.318 57.735 56.400 0.029 0.000 0.804 305 E CB -0.085 29.629 29.700 0.023 0.000 0.745 305 E HN 0.474 nan 8.360 nan 0.000 0.458 306 D N 0.519 120.929 120.400 0.017 0.000 2.097 306 D HA -0.107 4.533 4.640 0.000 0.000 0.197 306 D C 1.939 178.247 176.300 0.014 0.000 0.984 306 D CA 1.286 55.293 54.000 0.011 0.000 0.826 306 D CB -0.319 40.485 40.800 0.007 0.000 0.973 306 D HN 0.148 nan 8.370 nan 0.000 0.460 307 A N 0.705 123.537 122.820 0.020 0.000 1.883 307 A HA -0.157 4.163 4.320 0.000 0.000 0.217 307 A C 2.520 180.115 177.584 0.019 0.000 1.186 307 A CA 1.448 53.498 52.037 0.022 0.000 0.624 307 A CB -0.835 18.183 19.000 0.030 0.000 0.822 307 A HN 0.155 nan 8.150 nan 0.000 0.444 308 V N -0.027 119.899 119.914 0.019 0.000 2.515 308 V HA -0.149 3.971 4.120 0.000 0.000 0.250 308 V C 2.697 178.793 176.094 0.003 0.000 1.058 308 V CA 1.699 64.004 62.300 0.009 0.000 1.064 308 V CB -1.333 30.498 31.823 0.013 0.000 0.675 308 V HN 0.636 nan 8.190 nan 0.000 0.461 309 G N 0.842 109.646 108.800 0.007 0.000 2.498 309 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 309 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 309 G C 1.506 176.407 174.900 0.001 0.000 1.119 309 G CA 1.030 46.132 45.100 0.002 0.000 0.766 309 G HN 0.662 nan 8.290 nan 0.000 0.552 310 M N -0.107 119.497 119.600 0.007 0.000 2.358 310 M HA 0.169 4.650 4.480 0.000 0.000 0.264 310 M C 1.869 178.172 176.300 0.005 0.000 1.064 310 M CA 1.387 56.694 55.300 0.013 0.000 1.093 310 M CB -0.597 32.023 32.600 0.033 0.000 1.401 310 M HN 0.066 nan 8.290 nan 0.000 0.440 311 L N 0.368 121.590 121.223 -0.002 0.000 2.362 311 L HA 0.006 4.346 4.340 0.000 0.000 0.219 311 L C 2.720 179.582 176.870 -0.014 0.000 1.134 311 L CA 0.616 55.451 54.840 -0.008 0.000 0.807 311 L CB -1.067 40.982 42.059 -0.018 0.000 0.927 311 L HN 0.568 nan 8.230 nan 0.000 0.447 312 A N -0.317 122.493 122.820 -0.016 0.000 2.067 312 A HA -0.142 4.178 4.320 0.000 0.000 0.219 312 A C 1.113 178.675 177.584 -0.037 0.000 1.158 312 A CA 1.289 53.313 52.037 -0.022 0.000 0.661 312 A CB -0.233 18.755 19.000 -0.020 0.000 0.801 312 A HN 0.430 nan 8.150 nan 0.000 0.452 313 N N -0.866 117.804 118.700 -0.050 0.000 2.722 313 N HA 0.126 4.866 4.740 0.000 0.000 0.242 313 N C -0.024 175.413 175.510 -0.122 0.000 1.398 313 N CA -0.259 52.735 53.050 -0.094 0.000 0.755 313 N CB 0.555 38.972 38.487 -0.117 0.000 1.268 313 N HN 0.470 nan 8.380 nan 0.000 0.522 314 R N 0.597 121.053 120.500 -0.075 0.000 2.507 314 R HA 0.406 4.747 4.340 0.000 0.000 0.298 314 R C -0.505 175.788 176.300 -0.011 0.000 0.999 314 R CA -0.416 55.674 56.100 -0.016 0.000 1.082 314 R CB 0.179 30.514 30.300 0.059 0.000 1.246 314 R HN -0.034 nan 8.270 nan 0.000 0.553 315 R N 0.656 121.075 120.500 -0.135 0.000 2.410 315 R HA 0.368 4.709 4.340 0.000 0.000 0.288 315 R C -1.211 174.919 176.300 -0.284 0.000 1.051 315 R CA -0.070 55.976 56.100 -0.090 0.000 1.021 315 R CB 0.634 30.890 30.300 -0.074 0.000 1.032 315 R HN 0.026 nan 8.270 nan 0.000 0.481 316 F N 0.332 120.284 119.950 0.003 0.000 2.529 316 F HA 0.355 4.882 4.527 0.000 0.000 0.320 316 F C 0.435 176.243 175.800 0.013 0.000 1.118 316 F CA -0.764 57.250 58.000 0.023 0.000 0.915 316 F CB 1.910 40.933 39.000 0.038 0.000 1.161 316 F HN 0.561 nan 8.300 nan 0.000 0.445 317 S N 1.488 117.284 115.700 0.160 0.000 2.669 317 S HA 0.619 5.089 4.470 0.000 0.000 0.270 317 S C 1.149 175.822 174.600 0.122 0.000 1.225 317 S CA -0.217 58.046 58.200 0.105 0.000 0.991 317 S CB 1.492 64.729 63.200 0.062 0.000 0.987 317 S HN 0.824 nan 8.310 nan 0.000 0.552 318 A N 1.387 124.254 122.820 0.079 0.000 1.948 318 A HA 0.056 4.376 4.320 0.000 0.000 0.220 318 A C 2.384 180.016 177.584 0.079 0.000 1.177 318 A CA 2.059 54.138 52.037 0.070 0.000 0.636 318 A CB -1.742 17.285 19.000 0.046 0.000 0.815 318 A HN 1.363 nan 8.150 nan 0.000 0.449 319 A N -0.410 122.454 122.820 0.073 0.000 1.902 319 A HA -0.176 4.144 4.320 0.000 0.000 0.217 319 A C 1.938 179.578 177.584 0.095 0.000 1.181 319 A CA 1.673 53.752 52.037 0.070 0.000 0.623 319 A CB -0.520 18.512 19.000 0.053 0.000 0.818 319 A HN 0.643 nan 8.150 nan 0.000 0.443 320 E N -0.898 119.380 120.200 0.129 0.000 2.077 320 E HA -0.173 4.177 4.350 0.000 0.000 0.193 320 E C 2.055 178.788 176.600 0.221 0.000 0.989 320 E CA 1.244 57.758 56.400 0.189 0.000 0.800 320 E CB -0.336 29.522 29.700 0.264 0.000 0.746 320 E HN 0.682 nan 8.360 nan 0.000 0.452 321 C N 0.580 120.006 119.300 0.210 0.000 2.425 321 C HA -0.087 4.373 4.460 0.000 0.000 0.277 321 C C 2.865 177.936 174.990 0.136 0.000 1.280 321 C CA 0.849 59.976 59.018 0.181 0.000 1.744 321 C CB -0.884 26.931 27.740 0.124 0.000 1.989 321 C HN 0.510 nan 8.230 nan 0.000 0.491 322 A N 0.178 123.060 122.820 0.102 0.000 1.930 322 A HA -0.201 4.119 4.320 0.000 0.000 0.217 322 A C 2.107 179.730 177.584 0.066 0.000 1.175 322 A CA 1.783 53.865 52.037 0.075 0.000 0.627 322 A CB -0.615 18.420 19.000 0.059 0.000 0.815 322 A HN 0.721 nan 8.150 nan 0.000 0.443 323 E N -0.047 120.197 120.200 0.074 0.000 2.051 323 E HA -0.171 4.179 4.350 0.000 0.000 0.192 323 E C 1.839 178.467 176.600 0.047 0.000 0.991 323 E CA 1.322 57.757 56.400 0.058 0.000 0.799 323 E CB -0.234 29.506 29.700 0.067 0.000 0.748 323 E HN 0.646 nan 8.360 nan 0.000 0.449 324 I N 1.363 121.972 120.570 0.064 0.000 2.179 324 I HA -0.263 3.907 4.170 0.000 0.000 0.242 324 I C 1.934 178.052 176.117 0.001 0.000 1.088 324 I CA 1.250 62.558 61.300 0.013 0.000 1.357 324 I CB -0.257 37.746 38.000 0.005 0.000 1.051 324 I HN 0.131 nan 8.210 nan 0.000 0.409 325 D N 1.024 121.453 120.400 0.048 0.000 2.117 325 D HA -0.159 4.481 4.640 0.000 0.000 0.197 325 D C 2.234 178.544 176.300 0.016 0.000 0.987 325 D CA 1.561 55.589 54.000 0.046 0.000 0.829 325 D CB -0.205 40.639 40.800 0.073 0.000 0.961 325 D HN 0.355 nan 8.370 nan 0.000 0.460 326 A N 0.520 123.348 122.820 0.012 0.000 1.902 326 A HA -0.127 4.193 4.320 0.000 0.000 0.217 326 A C 2.365 179.928 177.584 -0.034 0.000 1.181 326 A CA 0.837 52.868 52.037 -0.010 0.000 0.623 326 A CB -0.685 18.315 19.000 -0.000 0.000 0.818 326 A HN 0.197 nan 8.150 nan 0.000 0.443 327 I N -0.325 120.232 120.570 -0.022 0.000 2.226 327 I HA -0.267 3.903 4.170 0.000 0.000 0.245 327 I C 2.295 178.393 176.117 -0.032 0.000 1.100 327 I CA 1.158 62.440 61.300 -0.030 0.000 1.374 327 I CB -0.272 37.719 38.000 -0.015 0.000 1.057 327 I HN 0.289 nan 8.210 nan 0.000 0.413 328 L N 0.445 121.656 121.223 -0.019 0.000 2.141 328 L HA -0.184 4.156 4.340 0.000 0.000 0.209 328 L C 2.487 179.341 176.870 -0.027 0.000 1.094 328 L CA 1.416 56.256 54.840 -0.001 0.000 0.763 328 L CB -0.577 41.487 42.059 0.009 0.000 0.908 328 L HN 0.397 nan 8.230 nan 0.000 0.437 329 E N 0.318 120.494 120.200 -0.041 0.000 2.385 329 E HA 0.051 4.401 4.350 0.000 0.000 0.194 329 E C 1.249 177.775 176.600 -0.124 0.000 1.013 329 E CA 0.233 56.597 56.400 -0.060 0.000 0.866 329 E CB -0.208 29.467 29.700 -0.041 0.000 0.832 329 E HN 0.237 nan 8.360 nan 0.000 0.500 330 G N 1.301 110.009 108.800 -0.154 0.000 2.368 330 G HA2 -0.060 3.900 3.960 0.000 0.000 0.233 330 G HA3 -0.060 3.900 3.960 0.000 0.000 0.233 330 G C 0.107 174.821 174.900 -0.310 0.000 1.267 330 G CA -0.384 44.550 45.100 -0.277 0.000 0.873 330 G HN 0.245 nan 8.290 nan 0.000 0.539 331 R N 0.689 120.853 120.500 -0.560 0.000 2.509 331 R HA 0.325 4.665 4.340 0.000 0.000 0.297 331 R C -0.422 175.744 176.300 -0.223 0.000 0.951 331 R CA -0.058 55.825 56.100 -0.361 0.000 1.103 331 R CB 0.464 30.620 30.300 -0.241 0.000 1.283 331 R HN 0.598 nan 8.270 nan 0.000 0.534 332 F N 0.000 119.945 119.950 -0.008 0.000 2.286 332 F HA 0.000 4.527 4.527 0.000 0.000 0.279 332 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 332 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 332 F HN 0.000 nan 8.300 nan 0.000 0.574