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 3isz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEKVVSLAQ DLIRRPSISP NDEGCQQIIA ERLEKLGFQI EWMPFNDTLN DATA SEQUENCE LWAKHGTSEP VIAFAGHTDV VPTGDENQWS SPPFSAEIID GMLYGRGAAD DATA SEQUENCE MKGSLAAMIV AAEEYVKANP NHKGTIALLI TSDEEATAKD GTIHVVETLM DATA SEQUENCE ARDEKITYCM VGEPSSAKNL GDVVKNGRRG SITGNLYIQG IQXXXXXPHL DATA SEQUENCE AENPIHKAAL FLQELTTYQW DKGNEFFPPT SLQIANIHAG XXXXXVIPAE DATA SEQUENCE LYIQFNLRYC TEVTDEIIKQ KVAEMLEKHN LKYRIEWNLS GKPFLTKPGK DATA SEQUENCE LLDSITSAIE ETIGITPKAE TGGGTSDGRF IALMGAEVVE FGPLNSTIHK DATA SEQUENCE VNECVSVEDL GKCGEIYHKM LVNLLD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 1.346 121.753 120.400 0.013 0.000 2.032 2 K HA -0.127 4.194 4.320 0.001 0.000 0.209 2 K C 1.556 178.165 176.600 0.014 0.000 1.048 2 K CA 2.125 58.420 56.287 0.012 0.000 0.927 2 K CB 0.119 32.623 32.500 0.007 0.000 0.712 2 K HN 0.347 nan 8.250 nan 0.000 0.441 3 E N 0.394 120.602 120.200 0.014 0.000 2.051 3 E HA -0.197 4.153 4.350 0.001 0.000 0.192 3 E C 2.069 178.678 176.600 0.016 0.000 0.991 3 E CA 1.400 57.808 56.400 0.015 0.000 0.799 3 E CB 0.032 29.740 29.700 0.014 0.000 0.748 3 E HN 0.286 nan 8.360 nan 0.000 0.449 4 K N 0.425 120.835 120.400 0.018 0.000 2.044 4 K HA -0.161 4.159 4.320 0.001 0.000 0.210 4 K C 2.203 178.811 176.600 0.014 0.000 1.049 4 K CA 1.421 57.719 56.287 0.017 0.000 0.927 4 K CB -0.190 32.325 32.500 0.024 0.000 0.713 4 K HN -0.032 nan 8.250 nan 0.000 0.443 5 V N 0.758 120.682 119.914 0.017 0.000 2.270 5 V HA -0.208 3.912 4.120 0.001 0.000 0.245 5 V C 2.192 178.292 176.094 0.011 0.000 1.043 5 V CA 1.579 63.887 62.300 0.014 0.000 1.014 5 V CB -0.309 31.529 31.823 0.024 0.000 0.645 5 V HN 0.097 nan 8.190 nan 0.000 0.447 6 V N -0.424 119.498 119.914 0.013 0.000 2.626 6 V HA -0.200 3.921 4.120 0.001 0.000 0.252 6 V C 2.588 178.692 176.094 0.017 0.000 1.067 6 V CA 2.018 64.327 62.300 0.014 0.000 1.081 6 V CB -0.549 31.284 31.823 0.016 0.000 0.686 6 V HN 0.590 nan 8.190 nan 0.000 0.468 7 S N 0.148 115.857 115.700 0.015 0.000 2.355 7 S HA -0.144 4.326 4.470 0.001 0.000 0.222 7 S C 1.929 176.537 174.600 0.014 0.000 1.031 7 S CA 1.627 59.837 58.200 0.016 0.000 0.993 7 S CB -0.251 62.958 63.200 0.015 0.000 0.859 7 S HN 0.436 nan 8.310 nan 0.000 0.453 8 L N 1.893 123.121 121.223 0.008 0.000 2.093 8 L HA 0.169 4.510 4.340 0.001 0.000 0.208 8 L C 2.438 179.311 176.870 0.006 0.000 1.085 8 L CA 1.918 56.760 54.840 0.002 0.000 0.755 8 L CB -1.278 40.774 42.059 -0.011 0.000 0.904 8 L HN 0.331 nan 8.230 nan 0.000 0.435 9 A N -0.848 121.976 122.820 0.007 0.000 1.851 9 A HA -0.309 4.011 4.320 0.001 0.000 0.216 9 A C 2.183 179.781 177.584 0.024 0.000 1.195 9 A CA 2.086 54.129 52.037 0.011 0.000 0.622 9 A CB -0.790 18.216 19.000 0.010 0.000 0.831 9 A HN 0.629 nan 8.150 nan 0.000 0.444 10 Q N -0.608 119.208 119.800 0.028 0.000 2.096 10 Q HA -0.259 4.082 4.340 0.001 0.000 0.208 10 Q C 1.760 177.785 176.000 0.041 0.000 0.993 10 Q CA 1.742 57.568 55.803 0.038 0.000 0.862 10 Q CB -0.393 28.366 28.738 0.036 0.000 0.915 10 Q HN 0.639 nan 8.270 nan 0.000 0.416 11 D N 0.479 120.898 120.400 0.032 0.000 2.116 11 D HA -0.167 4.474 4.640 0.001 0.000 0.193 11 D C 1.934 178.258 176.300 0.040 0.000 0.998 11 D CA 1.116 55.135 54.000 0.032 0.000 0.836 11 D CB -0.268 40.546 40.800 0.023 0.000 0.951 11 D HN 0.223 nan 8.370 nan 0.000 0.449 12 L N 0.435 121.681 121.223 0.039 0.000 2.056 12 L HA -0.065 4.276 4.340 0.001 0.000 0.207 12 L C 2.469 179.385 176.870 0.077 0.000 1.078 12 L CA 0.600 55.468 54.840 0.048 0.000 0.749 12 L CB -0.292 41.787 42.059 0.034 0.000 0.901 12 L HN 0.048 nan 8.230 nan 0.000 0.433 13 I N -0.309 120.308 120.570 0.079 0.000 2.493 13 I HA -0.231 3.939 4.170 0.001 0.000 0.254 13 I C 2.316 178.545 176.117 0.188 0.000 1.160 13 I CA 1.182 62.551 61.300 0.115 0.000 1.445 13 I CB -0.558 37.484 38.000 0.070 0.000 1.086 13 I HN 0.275 nan 8.210 nan 0.000 0.433 14 R N 0.678 121.257 120.500 0.131 0.000 2.280 14 R HA 0.015 4.355 4.340 0.001 0.000 0.207 14 R C 0.265 176.620 176.300 0.091 0.000 1.043 14 R CA 0.266 56.447 56.100 0.135 0.000 1.006 14 R CB -0.007 30.340 30.300 0.077 0.000 0.885 14 R HN 0.209 nan 8.270 nan 0.000 0.467 15 R N 1.861 122.403 120.500 0.070 0.000 2.221 15 R HA 0.148 4.489 4.340 0.001 0.000 0.327 15 R C -2.266 173.993 176.300 -0.068 0.000 1.033 15 R CA -2.567 53.522 56.100 -0.019 0.000 0.887 15 R CB 0.543 30.845 30.300 0.003 0.000 1.057 15 R HN -0.031 nan 8.270 nan 0.000 0.455 16 P HA 0.052 nan 4.420 nan 0.000 0.225 16 P C -0.348 176.784 177.300 -0.280 0.000 1.813 16 P CA -0.272 62.320 63.100 -0.847 0.000 1.013 16 P CB -0.168 30.623 31.700 -1.515 0.000 1.961 17 S N 2.415 118.100 115.700 -0.026 0.000 4.069 17 S HA 0.142 4.612 4.470 0.001 0.000 0.192 17 S C 0.762 175.398 174.600 0.060 0.000 1.441 17 S CA -0.698 57.513 58.200 0.019 0.000 0.994 17 S CB -0.881 62.357 63.200 0.064 0.000 1.456 17 S HN 0.113 nan 8.310 nan 0.000 0.458 18 I N 3.428 124.016 120.570 0.030 0.000 2.683 18 I HA 0.009 4.179 4.170 0.001 0.000 0.286 18 I C 1.074 177.211 176.117 0.033 0.000 1.175 18 I CA 0.109 61.438 61.300 0.049 0.000 1.429 18 I CB -0.436 37.583 38.000 0.032 0.000 1.371 18 I HN 0.548 nan 8.210 nan 0.000 0.569 19 S N 8.757 124.482 115.700 0.041 0.000 2.568 19 S HA 0.154 4.624 4.470 0.001 0.000 0.282 19 S C -1.708 172.901 174.600 0.014 0.000 1.338 19 S CA -0.864 57.356 58.200 0.032 0.000 1.045 19 S CB 0.178 63.391 63.200 0.022 0.000 0.873 19 S HN 0.552 nan 8.310 nan 0.000 0.516 20 P HA 0.151 nan 4.420 nan 0.000 0.254 20 P C -0.883 176.430 177.300 0.022 0.000 1.494 20 P CA -0.332 62.781 63.100 0.021 0.000 0.961 20 P CB -0.222 31.485 31.700 0.011 0.000 1.493 21 N N 1.474 120.181 118.700 0.013 0.000 2.482 21 N HA 0.000 4.741 4.740 0.001 0.000 0.242 21 N C 0.593 176.113 175.510 0.015 0.000 1.100 21 N CA -0.051 52.998 53.050 -0.001 0.000 0.946 21 N CB 1.142 39.614 38.487 -0.025 0.000 1.227 21 N HN 0.061 nan 8.380 nan 0.000 0.508 22 D N 2.121 122.539 120.400 0.030 0.000 2.221 22 D HA -0.177 4.464 4.640 0.001 0.000 0.204 22 D C -0.096 176.221 176.300 0.028 0.000 0.982 22 D CA 0.988 55.019 54.000 0.052 0.000 0.857 22 D CB 0.239 41.084 40.800 0.075 0.000 0.934 22 D HN 0.365 nan 8.370 nan 0.000 0.475 23 E N -1.563 118.634 120.200 -0.006 0.000 2.360 23 E HA -0.244 4.106 4.350 0.001 0.000 0.238 23 E C 1.056 177.647 176.600 -0.014 0.000 1.186 23 E CA 0.938 57.321 56.400 -0.029 0.000 0.719 23 E CB -1.871 27.796 29.700 -0.055 0.000 1.236 23 E HN 0.563 nan 8.360 nan 0.000 0.386 24 G N -1.569 107.229 108.800 -0.004 0.000 2.179 24 G HA2 -0.485 3.475 3.960 0.001 0.000 0.260 24 G HA3 -0.485 3.475 3.960 0.001 0.000 0.260 24 G C 1.389 176.318 174.900 0.048 0.000 0.977 24 G CA 0.587 45.693 45.100 0.010 0.000 0.641 24 G HN 0.485 nan 8.290 nan 0.000 0.533 25 C N 0.041 119.375 119.300 0.057 0.000 2.398 25 C HA -0.100 4.361 4.460 0.001 0.000 0.276 25 C C 2.804 177.856 174.990 0.103 0.000 1.222 25 C CA 2.024 61.085 59.018 0.071 0.000 1.746 25 C CB -0.987 26.797 27.740 0.073 0.000 2.039 25 C HN 0.726 nan 8.230 nan 0.000 0.470 26 Q N -0.421 119.478 119.800 0.164 0.000 2.187 26 Q HA -0.189 4.151 4.340 0.001 0.000 0.199 26 Q C 2.261 178.480 176.000 0.364 0.000 0.957 26 Q CA 1.137 57.099 55.803 0.264 0.000 0.857 26 Q CB -0.231 28.758 28.738 0.418 0.000 0.929 26 Q HN 0.622 nan 8.270 nan 0.000 0.453 27 Q N 1.301 121.281 119.800 0.300 0.000 2.061 27 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 27 Q C 1.719 177.817 176.000 0.164 0.000 0.984 27 Q CA 1.685 57.636 55.803 0.246 0.000 0.846 27 Q CB -0.295 28.498 28.738 0.092 0.000 0.902 27 Q HN 0.422 nan 8.270 nan 0.000 0.421 28 I N -0.234 120.399 120.570 0.104 0.000 2.118 28 I HA -0.315 3.856 4.170 0.001 0.000 0.241 28 I C 2.230 178.372 176.117 0.043 0.000 1.070 28 I CA 1.493 62.829 61.300 0.061 0.000 1.327 28 I CB -0.468 37.557 38.000 0.042 0.000 1.034 28 I HN 0.251 nan 8.210 nan 0.000 0.405 29 I N 0.752 121.346 120.570 0.040 0.000 2.252 29 I HA -0.231 3.939 4.170 0.001 0.000 0.245 29 I C 2.815 178.903 176.117 -0.048 0.000 1.102 29 I CA 1.241 62.528 61.300 -0.021 0.000 1.385 29 I CB -0.459 37.523 38.000 -0.030 0.000 1.064 29 I HN 0.171 nan 8.210 nan 0.000 0.414 30 A N 0.359 123.188 122.820 0.015 0.000 1.930 30 A HA -0.218 4.103 4.320 0.001 0.000 0.217 30 A C 2.186 179.781 177.584 0.018 0.000 1.175 30 A CA 1.576 53.599 52.037 -0.024 0.000 0.627 30 A CB -0.539 18.500 19.000 0.064 0.000 0.815 30 A HN 0.397 nan 8.150 nan 0.000 0.443 31 E N -0.376 119.862 120.200 0.064 0.000 2.049 31 E HA -0.231 4.119 4.350 0.001 0.000 0.198 31 E C 2.354 178.969 176.600 0.025 0.000 1.007 31 E CA 1.645 58.079 56.400 0.057 0.000 0.809 31 E CB -0.145 29.591 29.700 0.059 0.000 0.749 31 E HN 0.577 nan 8.360 nan 0.000 0.450 32 R N -0.007 120.490 120.500 -0.004 0.000 2.073 32 R HA -0.125 4.215 4.340 0.001 0.000 0.234 32 R C 2.283 178.563 176.300 -0.034 0.000 1.134 32 R CA 0.974 57.062 56.100 -0.021 0.000 0.952 32 R CB -0.252 30.019 30.300 -0.048 0.000 0.850 32 R HN 0.138 nan 8.270 nan 0.000 0.433 33 L N 1.038 122.192 121.223 -0.114 0.000 2.093 33 L HA -0.101 4.239 4.340 0.001 0.000 0.208 33 L C 2.233 179.157 176.870 0.090 0.000 1.085 33 L CA 1.597 56.320 54.840 -0.196 0.000 0.755 33 L CB -1.120 40.627 42.059 -0.519 0.000 0.904 33 L HN 0.263 nan 8.230 nan 0.000 0.435 34 E N 0.336 120.570 120.200 0.058 0.000 2.058 34 E HA -0.236 4.115 4.350 0.001 0.000 0.194 34 E C 2.110 178.778 176.600 0.113 0.000 0.997 34 E CA 1.410 57.869 56.400 0.097 0.000 0.801 34 E CB 0.172 29.915 29.700 0.071 0.000 0.746 34 E HN 0.410 nan 8.360 nan 0.000 0.450 35 K N -0.020 120.434 120.400 0.089 0.000 2.103 35 K HA -0.150 4.171 4.320 0.001 0.000 0.207 35 K C 1.908 178.575 176.600 0.112 0.000 1.048 35 K CA 1.018 57.355 56.287 0.082 0.000 0.930 35 K CB -0.128 32.407 32.500 0.059 0.000 0.716 35 K HN 0.281 nan 8.250 nan 0.000 0.444 36 L N -0.159 121.169 121.223 0.175 0.000 2.611 36 L HA 0.166 4.506 4.340 0.001 0.000 0.229 36 L C 0.894 177.930 176.870 0.276 0.000 1.137 36 L CA 0.175 55.144 54.840 0.216 0.000 0.901 36 L CB 0.167 42.380 42.059 0.256 0.000 1.098 36 L HN 0.432 nan 8.230 nan 0.000 0.456 37 G N -0.394 108.557 108.800 0.251 0.000 2.134 37 G HA2 -0.259 3.701 3.960 0.001 0.000 0.209 37 G HA3 -0.259 3.701 3.960 0.001 0.000 0.209 37 G C 0.021 174.990 174.900 0.115 0.000 0.993 37 G CA -0.672 44.519 45.100 0.153 0.000 0.669 37 G HN 0.161 nan 8.290 nan 0.000 0.519 38 F N 1.531 121.532 119.950 0.086 0.000 2.456 38 F HA 0.400 4.927 4.527 0.001 0.000 0.358 38 F C 1.153 176.910 175.800 -0.071 0.000 1.095 38 F CA -0.344 57.664 58.000 0.014 0.000 1.216 38 F CB 0.882 39.878 39.000 -0.006 0.000 1.125 38 F HN -0.027 nan 8.300 nan 0.000 0.549 39 Q N 4.102 123.909 119.800 0.011 0.000 2.286 39 Q HA 0.184 4.524 4.340 0.001 0.000 0.267 39 Q C -0.336 175.632 176.000 -0.053 0.000 1.028 39 Q CA -0.068 55.717 55.803 -0.030 0.000 0.901 39 Q CB 0.976 29.671 28.738 -0.073 0.000 1.183 39 Q HN 0.318 nan 8.270 nan 0.000 0.392 40 I N 2.174 122.706 120.570 -0.064 0.000 2.353 40 I HA 0.258 4.429 4.170 0.001 0.000 0.293 40 I C 0.445 176.457 176.117 -0.175 0.000 0.992 40 I CA -0.480 60.710 61.300 -0.183 0.000 1.268 40 I CB 1.143 39.017 38.000 -0.209 0.000 1.387 40 I HN 0.577 nan 8.210 nan 0.000 0.478 41 E N 6.016 126.083 120.200 -0.222 0.000 2.241 41 E HA 0.345 4.696 4.350 0.001 0.000 0.263 41 E C -1.852 174.670 176.600 -0.129 0.000 0.882 41 E CA -0.601 55.761 56.400 -0.063 0.000 0.769 41 E CB 1.047 30.835 29.700 0.147 0.000 1.185 41 E HN 0.430 nan 8.360 nan 0.000 0.415 42 W N 4.937 126.322 121.300 0.142 0.000 2.316 42 W HA 0.388 5.049 4.660 0.001 0.000 0.321 42 W C 0.350 176.961 176.519 0.154 0.000 1.203 42 W CA -0.627 56.800 57.345 0.137 0.000 1.214 42 W CB 1.169 30.691 29.460 0.103 0.000 1.169 42 W HN 0.421 nan 8.180 nan 0.000 0.561 43 M N 5.361 125.221 119.600 0.434 0.000 3.568 43 M HA 0.151 4.631 4.480 0.001 0.000 0.386 43 M C -2.500 174.041 176.300 0.403 0.000 1.765 43 M CA -1.442 54.086 55.300 0.380 0.000 0.568 43 M CB 0.626 33.383 32.600 0.263 0.000 1.428 43 M HN -0.039 nan 8.290 nan 0.000 0.493 44 P HA 0.266 nan 4.420 nan 0.000 0.272 44 P C -1.118 176.278 177.300 0.161 0.000 1.223 44 P CA 0.080 63.305 63.100 0.208 0.000 0.784 44 P CB 0.958 32.733 31.700 0.124 0.000 0.923 45 F N 2.694 122.543 119.950 -0.168 0.000 2.588 45 F HA 0.252 4.779 4.527 0.001 0.000 0.318 45 F C 0.506 176.208 175.800 -0.162 0.000 1.155 45 F CA -0.085 57.734 58.000 -0.301 0.000 0.967 45 F CB 0.909 39.485 39.000 -0.707 0.000 1.236 45 F HN 0.372 nan 8.300 nan 0.000 0.455 46 N N 2.239 120.588 118.700 -0.586 0.000 1.241 46 N HA -0.305 4.436 4.740 0.001 0.000 0.135 46 N C 0.135 175.533 175.510 -0.186 0.000 0.723 46 N CA 1.819 54.627 53.050 -0.403 0.000 0.950 46 N CB -0.647 37.593 38.487 -0.412 0.000 1.215 46 N HN 0.680 nan 8.380 nan 0.000 0.520 47 D N 0.882 121.207 120.400 -0.126 0.000 2.342 47 D HA 0.169 4.809 4.640 0.001 0.000 0.221 47 D C -0.217 176.065 176.300 -0.030 0.000 1.101 47 D CA 0.482 54.439 54.000 -0.071 0.000 0.837 47 D CB 0.023 40.785 40.800 -0.063 0.000 0.938 47 D HN 0.235 nan 8.370 nan 0.000 0.508 48 T N 1.173 115.721 114.554 -0.010 0.000 2.794 48 T HA 0.385 4.736 4.350 0.001 0.000 0.280 48 T C -0.345 174.404 174.700 0.081 0.000 0.987 48 T CA -0.541 61.586 62.100 0.043 0.000 0.993 48 T CB 1.922 70.827 68.868 0.063 0.000 0.939 48 T HN -0.101 nan 8.240 nan 0.000 0.449 49 L N 4.350 125.639 121.223 0.110 0.000 2.322 49 L HA 0.609 4.950 4.340 0.001 0.000 0.279 49 L C -0.638 176.381 176.870 0.249 0.000 1.036 49 L CA -0.283 54.665 54.840 0.180 0.000 0.807 49 L CB 1.023 43.169 42.059 0.145 0.000 1.226 49 L HN 0.529 nan 8.230 nan 0.000 0.433 50 N N 4.309 123.208 118.700 0.333 0.000 2.260 50 N HA 0.469 5.209 4.740 0.001 0.000 0.293 50 N C -1.754 173.948 175.510 0.321 0.000 1.058 50 N CA -0.491 52.738 53.050 0.299 0.000 0.824 50 N CB 2.612 41.257 38.487 0.263 0.000 1.551 50 N HN 0.447 nan 8.380 nan 0.000 0.475 51 L N 1.357 122.689 121.223 0.182 0.000 2.334 51 L HA 0.608 4.949 4.340 0.001 0.000 0.276 51 L C -1.265 175.670 176.870 0.108 0.000 1.014 51 L CA -0.623 54.185 54.840 -0.052 0.000 0.815 51 L CB 1.782 43.694 42.059 -0.245 0.000 1.268 51 L HN 0.648 nan 8.230 nan 0.000 0.428 52 W N 7.110 128.291 121.300 -0.198 0.000 2.521 52 W HA 0.748 5.408 4.660 0.001 0.000 0.310 52 W C -1.646 174.805 176.519 -0.114 0.000 1.000 52 W CA -0.882 56.399 57.345 -0.106 0.000 1.353 52 W CB 1.664 31.085 29.460 -0.065 0.000 1.276 52 W HN 0.823 nan 8.180 nan 0.000 0.417 53 A N 5.743 128.288 122.820 -0.459 0.000 2.318 53 A HA 0.725 5.045 4.320 0.001 0.000 0.317 53 A C -1.102 176.252 177.584 -0.383 0.000 1.159 53 A CA -0.604 51.218 52.037 -0.358 0.000 0.799 53 A CB 1.357 20.212 19.000 -0.241 0.000 1.194 53 A HN 0.596 nan 8.150 nan 0.000 0.479 54 K N 1.596 121.859 120.400 -0.228 0.000 2.375 54 K HA 0.458 4.779 4.320 0.001 0.000 0.249 54 K C -1.474 175.035 176.600 -0.151 0.000 0.942 54 K CA -0.789 55.357 56.287 -0.235 0.000 0.806 54 K CB 2.253 34.530 32.500 -0.372 0.000 1.227 54 K HN 0.813 nan 8.250 nan 0.000 0.430 55 H N 0.814 119.626 119.070 -0.430 0.000 2.658 55 H HA 0.451 5.007 4.556 0.001 0.000 0.337 55 H C -0.109 175.097 175.328 -0.203 0.000 1.009 55 H CA 0.660 56.346 56.048 -0.604 0.000 1.231 55 H CB 1.536 30.551 29.762 -1.245 0.000 1.508 55 H HN 0.890 nan 8.280 nan 0.000 0.517 56 G N 2.716 111.306 108.800 -0.350 0.000 2.566 56 G HA2 -0.224 3.737 3.960 0.001 0.000 0.599 56 G HA3 -0.224 3.737 3.960 0.001 0.000 0.599 56 G C 0.496 175.336 174.900 -0.100 0.000 1.292 56 G CA 0.188 45.206 45.100 -0.137 0.000 0.922 56 G HN 0.790 nan 8.290 nan 0.000 0.514 57 T N -3.513 111.012 114.554 -0.049 0.000 3.057 57 T HA 0.591 4.942 4.350 0.001 0.000 0.254 57 T C 1.404 176.104 174.700 0.001 0.000 0.965 57 T CA 1.434 63.513 62.100 -0.034 0.000 0.978 57 T CB 0.284 69.123 68.868 -0.049 0.000 1.169 57 T HN 1.599 nan 8.240 nan 0.000 0.489 58 S N 0.633 116.342 115.700 0.015 0.000 2.681 58 S HA 0.431 4.901 4.470 0.001 0.000 0.270 58 S C -0.412 174.205 174.600 0.030 0.000 1.209 58 S CA -0.604 57.608 58.200 0.021 0.000 0.988 58 S CB 0.915 64.128 63.200 0.023 0.000 1.006 58 S HN 0.465 nan 8.310 nan 0.000 0.558 59 E N 1.931 122.142 120.200 0.018 0.000 2.313 59 E HA 0.349 4.700 4.350 0.001 0.000 0.272 59 E C -2.244 174.375 176.600 0.031 0.000 1.038 59 E CA -1.867 54.539 56.400 0.010 0.000 0.863 59 E CB 0.532 30.222 29.700 -0.017 0.000 1.060 59 E HN 0.454 nan 8.360 nan 0.000 0.402 60 P HA 0.064 nan 4.420 nan 0.000 0.279 60 P C -0.779 176.534 177.300 0.022 0.000 1.239 60 P CA -0.260 62.858 63.100 0.030 0.000 0.789 60 P CB 0.817 32.625 31.700 0.181 0.000 0.933 61 V N 5.211 125.113 119.914 -0.020 0.000 2.348 61 V HA 0.260 4.381 4.120 0.001 0.000 0.270 61 V C 0.571 176.666 176.094 0.001 0.000 1.037 61 V CA -0.330 61.973 62.300 0.005 0.000 0.872 61 V CB 0.328 32.178 31.823 0.045 0.000 1.002 61 V HN 0.378 nan 8.190 nan 0.000 0.464 62 I N 4.611 125.165 120.570 -0.027 0.000 2.339 62 I HA 0.720 4.890 4.170 0.001 0.000 0.290 62 I C 0.310 176.315 176.117 -0.186 0.000 0.994 62 I CA -0.374 60.872 61.300 -0.089 0.000 1.191 62 I CB 1.677 39.557 38.000 -0.199 0.000 1.343 62 I HN 0.609 nan 8.210 nan 0.000 0.458 63 A N 6.582 129.306 122.820 -0.160 0.000 2.318 63 A HA 0.777 5.098 4.320 0.001 0.000 0.317 63 A C -1.020 176.444 177.584 -0.200 0.000 1.159 63 A CA -0.358 51.630 52.037 -0.082 0.000 0.799 63 A CB 0.489 19.570 19.000 0.136 0.000 1.194 63 A HN 0.496 nan 8.150 nan 0.000 0.479 64 F N 1.566 121.512 119.950 -0.006 0.000 2.404 64 F HA 0.600 5.128 4.527 0.001 0.000 0.345 64 F C 0.790 176.583 175.800 -0.012 0.000 1.110 64 F CA 0.041 58.005 58.000 -0.059 0.000 1.130 64 F CB 1.808 40.723 39.000 -0.143 0.000 1.129 64 F HN 0.693 nan 8.300 nan 0.000 0.500 65 A N 1.978 124.907 122.820 0.181 0.000 2.401 65 A HA 0.961 5.282 4.320 0.001 0.000 0.310 65 A C -0.202 177.449 177.584 0.111 0.000 1.075 65 A CA -0.032 52.093 52.037 0.146 0.000 0.746 65 A CB 1.513 20.594 19.000 0.134 0.000 1.277 65 A HN 1.025 nan 8.150 nan 0.000 0.425 66 G N 0.089 108.957 108.800 0.113 0.000 2.427 66 G HA2 0.597 4.558 3.960 0.001 0.000 0.306 66 G HA3 0.597 4.558 3.960 0.001 0.000 0.306 66 G C -1.393 173.601 174.900 0.156 0.000 1.280 66 G CA -0.077 45.084 45.100 0.101 0.000 0.837 66 G HN 1.804 nan 8.290 nan 0.000 0.482 67 H N -2.684 116.437 119.070 0.084 0.000 2.717 67 H HA 0.683 5.240 4.556 0.001 0.000 0.366 67 H C 0.804 176.181 175.328 0.082 0.000 1.132 67 H CA -0.058 56.045 56.048 0.092 0.000 1.180 67 H CB 1.845 31.670 29.762 0.106 0.000 1.678 67 H HN 0.579 nan 8.280 nan 0.000 0.537 68 T N -1.506 113.152 114.554 0.174 0.000 3.043 68 T HA -0.057 4.293 4.350 0.001 0.000 0.263 68 T C 0.525 175.336 174.700 0.184 0.000 1.094 68 T CA 0.268 62.444 62.100 0.127 0.000 1.127 68 T CB -0.395 68.543 68.868 0.117 0.000 0.905 68 T HN 0.797 nan 8.240 nan 0.000 0.490 69 D N 2.545 123.106 120.400 0.269 0.000 2.362 69 D HA 0.308 4.949 4.640 0.001 0.000 0.242 69 D C 0.143 176.615 176.300 0.288 0.000 1.132 69 D CA -0.503 53.632 54.000 0.225 0.000 0.907 69 D CB 1.612 42.498 40.800 0.144 0.000 1.195 69 D HN 0.358 nan 8.370 nan 0.000 0.429 70 V N -1.767 118.262 119.914 0.191 0.000 2.925 70 V HA 0.554 4.674 4.120 0.001 0.000 0.311 70 V C 0.441 176.599 176.094 0.108 0.000 1.104 70 V CA -1.165 61.244 62.300 0.181 0.000 0.954 70 V CB 1.038 32.980 31.823 0.198 0.000 1.022 70 V HN 0.632 nan 8.190 nan 0.000 0.427 71 V N -0.054 119.884 119.914 0.039 0.000 3.185 71 V HA 0.570 4.690 4.120 0.001 0.000 0.305 71 V C -2.144 173.987 176.094 0.062 0.000 1.090 71 V CA -1.470 60.817 62.300 -0.021 0.000 1.107 71 V CB -0.095 31.611 31.823 -0.195 0.000 1.061 71 V HN 0.859 nan 8.190 nan 0.000 0.480 72 P HA 0.212 nan 4.420 nan 0.000 0.272 72 P C 0.864 178.248 177.300 0.141 0.000 1.230 72 P CA 0.249 63.413 63.100 0.107 0.000 0.788 72 P CB 0.506 32.253 31.700 0.078 0.000 0.949 73 T N -1.679 112.964 114.554 0.148 0.000 3.067 73 T HA 0.312 4.663 4.350 0.001 0.000 0.257 73 T C 0.966 175.882 174.700 0.360 0.000 1.105 73 T CA 0.527 62.742 62.100 0.192 0.000 1.104 73 T CB -1.050 67.697 68.868 -0.201 0.000 0.925 73 T HN 0.746 nan 8.240 nan 0.000 0.498 74 G N 2.468 111.397 108.800 0.215 0.000 2.750 74 G HA2 -0.169 3.791 3.960 0.001 0.000 0.228 74 G HA3 -0.169 3.791 3.960 0.001 0.000 0.228 74 G C -0.896 174.114 174.900 0.183 0.000 1.367 74 G CA -0.413 44.804 45.100 0.195 0.000 0.871 74 G HN 0.884 nan 8.290 nan 0.000 0.560 75 D N 0.340 120.837 120.400 0.162 0.000 2.368 75 D HA 0.334 4.975 4.640 0.001 0.000 0.268 75 D C 1.264 177.683 176.300 0.197 0.000 1.298 75 D CA 0.471 54.554 54.000 0.138 0.000 0.938 75 D CB 0.518 41.381 40.800 0.105 0.000 1.101 75 D HN 0.663 nan 8.370 nan 0.000 0.509 76 E N 2.089 122.360 120.200 0.118 0.000 2.339 76 E HA -0.299 4.051 4.350 0.001 0.000 0.201 76 E C 0.968 177.672 176.600 0.174 0.000 1.015 76 E CA 0.740 57.190 56.400 0.083 0.000 0.841 76 E CB -0.240 29.452 29.700 -0.012 0.000 0.754 76 E HN 0.613 nan 8.360 nan 0.000 0.508 77 N N 0.625 119.412 118.700 0.145 0.000 2.060 77 N HA -0.207 4.534 4.740 0.001 0.000 0.195 77 N C 1.624 177.221 175.510 0.146 0.000 1.028 77 N CA 0.979 54.102 53.050 0.121 0.000 0.861 77 N CB -0.026 38.513 38.487 0.087 0.000 1.029 77 N HN 0.147 nan 8.380 nan 0.000 0.428 78 Q N -0.590 119.323 119.800 0.188 0.000 2.451 78 Q HA 0.003 4.343 4.340 0.001 0.000 0.206 78 Q C -0.447 175.592 176.000 0.064 0.000 0.947 78 Q CA 0.403 56.266 55.803 0.099 0.000 0.937 78 Q CB -0.093 28.674 28.738 0.049 0.000 1.025 78 Q HN 0.386 nan 8.270 nan 0.000 0.511 79 W N 1.027 122.323 121.300 -0.006 0.000 2.388 79 W HA 0.167 4.827 4.660 0.001 0.000 0.308 79 W C 1.472 177.968 176.519 -0.038 0.000 1.263 79 W CA -0.098 57.237 57.345 -0.016 0.000 1.286 79 W CB 0.814 30.261 29.460 -0.022 0.000 1.294 79 W HN -0.079 nan 8.180 nan 0.000 0.493 80 S N 1.280 117.027 115.700 0.079 0.000 2.399 80 S HA -0.117 4.354 4.470 0.001 0.000 0.231 80 S C 0.806 175.392 174.600 -0.023 0.000 1.022 80 S CA 0.862 59.054 58.200 -0.014 0.000 0.983 80 S CB -0.035 63.094 63.200 -0.118 0.000 0.803 80 S HN 0.384 nan 8.310 nan 0.000 0.480 81 S N 0.836 116.551 115.700 0.025 0.000 2.513 81 S HA 0.522 4.992 4.470 0.001 0.000 0.299 81 S C -2.918 171.774 174.600 0.154 0.000 1.087 81 S CA -2.018 56.203 58.200 0.037 0.000 1.012 81 S CB 1.084 64.253 63.200 -0.052 0.000 1.044 81 S HN -0.104 nan 8.310 nan 0.000 0.485 82 P HA 0.149 nan 4.420 nan 0.000 0.264 82 P C -2.042 175.152 177.300 -0.176 0.000 1.193 82 P CA -0.894 62.191 63.100 -0.026 0.000 0.763 82 P CB 0.054 31.751 31.700 -0.006 0.000 0.810 83 P HA -0.185 nan 4.420 nan 0.000 0.220 83 P C 0.257 176.973 177.300 -0.973 0.000 1.155 83 P CA 1.798 64.132 63.100 -1.277 0.000 0.880 83 P CB -0.218 30.443 31.700 -1.732 0.000 0.790 84 F N -2.910 116.911 119.950 -0.215 0.000 2.735 84 F HA 0.327 4.854 4.527 0.001 0.000 0.304 84 F C 1.976 177.742 175.800 -0.056 0.000 1.119 84 F CA -0.140 57.791 58.000 -0.115 0.000 1.280 84 F CB -0.382 38.552 39.000 -0.111 0.000 0.994 84 F HN -0.180 nan 8.300 nan 0.000 0.520 85 S N 0.915 116.649 115.700 0.056 0.000 2.371 85 S HA 0.248 4.719 4.470 0.001 0.000 0.221 85 S C 1.707 176.344 174.600 0.063 0.000 1.036 85 S CA 1.037 59.272 58.200 0.059 0.000 0.965 85 S CB -0.230 62.996 63.200 0.043 0.000 0.845 85 S HN 0.519 nan 8.310 nan 0.000 0.475 86 A N 0.609 123.467 122.820 0.064 0.000 3.002 86 A HA -0.141 4.179 4.320 0.001 0.000 0.272 86 A C 0.057 177.695 177.584 0.091 0.000 1.421 86 A CA 0.993 53.077 52.037 0.078 0.000 0.766 86 A CB -2.511 16.527 19.000 0.063 0.000 1.034 86 A HN 0.664 nan 8.150 nan 0.000 0.541 87 E N -0.105 120.161 120.200 0.111 0.000 2.331 87 E HA 0.596 4.947 4.350 0.001 0.000 0.272 87 E C -0.040 176.660 176.600 0.167 0.000 1.036 87 E CA -0.362 56.102 56.400 0.106 0.000 0.864 87 E CB 0.419 30.162 29.700 0.072 0.000 1.035 87 E HN 0.525 nan 8.360 nan 0.000 0.408 88 I N 5.426 126.073 120.570 0.128 0.000 2.301 88 I HA 0.206 4.377 4.170 0.001 0.000 0.292 88 I C -0.342 175.861 176.117 0.143 0.000 1.046 88 I CA -0.454 60.931 61.300 0.143 0.000 1.282 88 I CB 0.525 38.575 38.000 0.083 0.000 1.409 88 I HN 0.382 nan 8.210 nan 0.000 0.484 89 I N 6.875 127.582 120.570 0.228 0.000 2.330 89 I HA 0.115 4.285 4.170 0.001 0.000 0.289 89 I C 0.726 176.945 176.117 0.170 0.000 1.001 89 I CA 0.203 61.594 61.300 0.152 0.000 1.193 89 I CB 1.006 39.040 38.000 0.057 0.000 1.345 89 I HN 0.797 nan 8.210 nan 0.000 0.461 90 D N 5.510 125.967 120.400 0.094 0.000 2.746 90 D HA -0.205 4.435 4.640 0.001 0.000 0.236 90 D C 0.973 177.315 176.300 0.071 0.000 1.129 90 D CA 0.979 55.024 54.000 0.075 0.000 0.691 90 D CB -0.634 40.211 40.800 0.075 0.000 1.077 90 D HN 1.096 nan 8.370 nan 0.000 0.432 91 G N -0.736 108.103 108.800 0.064 0.000 2.184 91 G HA2 -0.312 3.649 3.960 0.001 0.000 0.264 91 G HA3 -0.312 3.649 3.960 0.001 0.000 0.264 91 G C 0.397 175.313 174.900 0.027 0.000 0.975 91 G CA 0.888 46.012 45.100 0.040 0.000 0.642 91 G HN 0.426 nan 8.290 nan 0.000 0.536 92 M N 0.122 119.755 119.600 0.055 0.000 2.238 92 M HA 0.600 5.080 4.480 0.001 0.000 0.350 92 M C -0.114 176.175 176.300 -0.019 0.000 1.138 92 M CA -1.305 53.964 55.300 -0.051 0.000 1.040 92 M CB 1.352 33.872 32.600 -0.134 0.000 1.639 92 M HN 0.223 nan 8.290 nan 0.000 0.451 93 L N 5.275 126.433 121.223 -0.108 0.000 2.255 93 L HA 0.427 4.767 4.340 0.001 0.000 0.289 93 L C -1.641 175.171 176.870 -0.096 0.000 1.046 93 L CA -0.047 54.785 54.840 -0.013 0.000 0.816 93 L CB 0.102 42.157 42.059 -0.007 0.000 1.197 93 L HN 0.451 nan 8.230 nan 0.000 0.427 94 Y N 3.910 124.242 120.300 0.054 0.000 2.308 94 Y HA 0.751 5.301 4.550 0.001 0.000 0.329 94 Y C 1.003 176.964 175.900 0.102 0.000 1.111 94 Y CA 0.137 58.294 58.100 0.095 0.000 1.179 94 Y CB 1.952 40.480 38.460 0.115 0.000 1.201 94 Y HN 0.822 nan 8.280 nan 0.000 0.483 95 G N 2.075 111.049 108.800 0.290 0.000 2.378 95 G HA2 0.264 4.224 3.960 0.001 0.000 0.302 95 G HA3 0.264 4.224 3.960 0.001 0.000 0.302 95 G C -1.991 172.971 174.900 0.103 0.000 1.669 95 G CA -1.419 43.740 45.100 0.098 0.000 0.920 95 G HN 0.531 nan 8.290 nan 0.000 0.697 96 R N 0.842 121.231 120.500 -0.185 0.000 2.480 96 R HA 0.479 4.820 4.340 0.001 0.000 0.303 96 R C 1.497 177.789 176.300 -0.013 0.000 0.985 96 R CA 1.554 57.603 56.100 -0.087 0.000 1.051 96 R CB 0.114 30.117 30.300 -0.494 0.000 0.935 96 R HN 2.413 nan 8.270 nan 0.000 0.410 97 G N 2.447 111.302 108.800 0.092 0.000 2.143 97 G HA2 -0.319 3.641 3.960 0.001 0.000 0.249 97 G HA3 -0.319 3.641 3.960 0.001 0.000 0.249 97 G C 0.822 175.752 174.900 0.050 0.000 0.981 97 G CA 0.563 45.716 45.100 0.087 0.000 0.665 97 G HN 0.894 nan 8.290 nan 0.000 0.528 98 A N -0.006 122.843 122.820 0.048 0.000 1.873 98 A HA 0.462 4.782 4.320 0.001 0.000 0.215 98 A C 2.730 180.311 177.584 -0.005 0.000 1.186 98 A CA 2.658 54.704 52.037 0.015 0.000 0.616 98 A CB -0.685 18.316 19.000 0.000 0.000 0.823 98 A HN 1.716 nan 8.150 nan 0.000 0.442 99 A N -1.687 121.134 122.820 0.002 0.000 1.943 99 A HA 0.143 4.464 4.320 0.001 0.000 0.213 99 A C 0.829 178.414 177.584 0.002 0.000 1.181 99 A CA 1.221 53.249 52.037 -0.015 0.000 0.653 99 A CB 0.065 19.051 19.000 -0.024 0.000 0.833 99 A HN 0.323 nan 8.150 nan 0.000 0.451 100 D N 0.076 120.508 120.400 0.052 0.000 2.404 100 D HA 0.478 5.119 4.640 0.001 0.000 0.267 100 D C -0.196 176.140 176.300 0.060 0.000 1.194 100 D CA -0.193 53.858 54.000 0.086 0.000 0.910 100 D CB 0.375 41.300 40.800 0.209 0.000 1.090 100 D HN 0.381 nan 8.370 nan 0.000 0.511 101 M N 0.316 119.849 119.600 -0.113 0.000 3.859 101 M HA 0.319 4.800 4.480 0.001 0.000 0.494 101 M C 0.625 176.855 176.300 -0.117 0.000 1.804 101 M CA -0.621 54.603 55.300 -0.126 0.000 0.670 101 M CB 0.882 33.366 32.600 -0.194 0.000 1.466 101 M HN -0.235 nan 8.290 nan 0.000 0.548 102 K N 1.290 121.652 120.400 -0.064 0.000 2.097 102 K HA 0.014 4.335 4.320 0.001 0.000 0.206 102 K C 1.999 178.581 176.600 -0.030 0.000 1.049 102 K CA 1.806 58.070 56.287 -0.038 0.000 0.933 102 K CB -0.278 32.225 32.500 0.006 0.000 0.717 102 K HN 0.669 nan 8.250 nan 0.000 0.442 103 G N 1.865 110.653 108.800 -0.020 0.000 2.514 103 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 103 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 103 G C 1.668 176.567 174.900 -0.002 0.000 1.198 103 G CA 1.610 46.703 45.100 -0.011 0.000 0.780 103 G HN 0.435 nan 8.290 nan 0.000 0.565 104 S N 0.324 116.023 115.700 -0.003 0.000 2.428 104 S HA 0.030 4.501 4.470 0.001 0.000 0.230 104 S C 2.225 176.788 174.600 -0.063 0.000 1.014 104 S CA 1.091 59.322 58.200 0.051 0.000 0.957 104 S CB -0.254 62.995 63.200 0.080 0.000 0.784 104 S HN 0.216 nan 8.310 nan 0.000 0.499 105 L N 2.422 123.584 121.223 -0.101 0.000 2.017 105 L HA 0.097 4.437 4.340 0.001 0.000 0.208 105 L C 2.652 179.436 176.870 -0.143 0.000 1.073 105 L CA 1.736 56.489 54.840 -0.145 0.000 0.745 105 L CB -1.277 40.715 42.059 -0.112 0.000 0.894 105 L HN 0.320 nan 8.230 nan 0.000 0.432 106 A N -0.448 122.322 122.820 -0.082 0.000 1.908 106 A HA -0.173 4.147 4.320 0.001 0.000 0.218 106 A C 2.465 180.008 177.584 -0.069 0.000 1.181 106 A CA 2.086 54.084 52.037 -0.064 0.000 0.627 106 A CB -1.251 17.734 19.000 -0.026 0.000 0.818 106 A HN 0.604 nan 8.150 nan 0.000 0.445 107 A N -0.585 122.219 122.820 -0.026 0.000 1.877 107 A HA -0.155 4.166 4.320 0.001 0.000 0.216 107 A C 2.284 179.827 177.584 -0.068 0.000 1.186 107 A CA 1.918 53.990 52.037 0.057 0.000 0.620 107 A CB -0.576 18.579 19.000 0.258 0.000 0.822 107 A HN 0.536 nan 8.150 nan 0.000 0.443 108 M N -0.951 118.410 119.600 -0.399 0.000 2.108 108 M HA -0.134 4.346 4.480 0.001 0.000 0.261 108 M C 2.102 177.981 176.300 -0.702 0.000 1.066 108 M CA 1.584 56.298 55.300 -0.978 0.000 1.107 108 M CB -0.548 31.334 32.600 -1.197 0.000 1.356 108 M HN 0.414 nan 8.290 nan 0.000 0.406 109 I N -0.707 119.634 120.570 -0.381 0.000 2.163 109 I HA -0.231 3.940 4.170 0.001 0.000 0.240 109 I C 2.307 178.317 176.117 -0.178 0.000 1.081 109 I CA 0.974 62.117 61.300 -0.261 0.000 1.353 109 I CB -0.453 37.432 38.000 -0.192 0.000 1.054 109 I HN 0.017 nan 8.210 nan 0.000 0.407 110 V N 1.169 121.013 119.914 -0.118 0.000 2.324 110 V HA -0.371 3.750 4.120 0.001 0.000 0.250 110 V C 2.693 178.784 176.094 -0.005 0.000 1.060 110 V CA 2.163 64.440 62.300 -0.038 0.000 1.042 110 V CB -1.279 30.545 31.823 0.001 0.000 0.650 110 V HN 0.536 nan 8.190 nan 0.000 0.450 111 A N -0.217 122.582 122.820 -0.036 0.000 1.898 111 A HA -0.048 4.273 4.320 0.001 0.000 0.216 111 A C 2.434 180.005 177.584 -0.022 0.000 1.181 111 A CA 2.001 54.043 52.037 0.008 0.000 0.620 111 A CB -0.751 18.273 19.000 0.040 0.000 0.819 111 A HN 0.578 nan 8.150 nan 0.000 0.442 112 A N -0.042 122.773 122.820 -0.009 0.000 1.858 112 A HA -0.184 4.137 4.320 0.001 0.000 0.216 112 A C 1.916 179.609 177.584 0.182 0.000 1.190 112 A CA 1.708 53.844 52.037 0.165 0.000 0.617 112 A CB -0.630 18.485 19.000 0.191 0.000 0.827 112 A HN 0.619 nan 8.150 nan 0.000 0.443 113 E N -0.423 119.826 120.200 0.082 0.000 2.058 113 E HA -0.203 4.147 4.350 0.001 0.000 0.194 113 E C 2.055 178.706 176.600 0.085 0.000 0.997 113 E CA 1.306 57.767 56.400 0.103 0.000 0.801 113 E CB -0.158 29.556 29.700 0.023 0.000 0.746 113 E HN 0.507 nan 8.360 nan 0.000 0.450 114 E N 0.158 120.393 120.200 0.059 0.000 2.110 114 E HA -0.188 4.163 4.350 0.001 0.000 0.193 114 E C 1.848 178.449 176.600 0.002 0.000 0.988 114 E CA 0.848 57.291 56.400 0.070 0.000 0.804 114 E CB -0.338 29.474 29.700 0.188 0.000 0.745 114 E HN 0.396 nan 8.360 nan 0.000 0.458 115 Y N 1.043 121.217 120.300 -0.210 0.000 2.242 115 Y HA -0.193 4.357 4.550 0.001 0.000 0.291 115 Y C 2.186 178.037 175.900 -0.082 0.000 1.137 115 Y CA 1.071 59.041 58.100 -0.216 0.000 1.181 115 Y CB 0.047 38.337 38.460 -0.283 0.000 0.989 115 Y HN -0.184 nan 8.280 nan 0.000 0.527 116 V N 0.465 120.394 119.914 0.025 0.000 2.323 116 V HA -0.258 3.863 4.120 0.001 0.000 0.244 116 V C 2.201 178.212 176.094 -0.137 0.000 1.041 116 V CA 1.955 64.198 62.300 -0.095 0.000 1.025 116 V CB -0.564 31.107 31.823 -0.253 0.000 0.656 116 V HN 0.287 nan 8.190 nan 0.000 0.451 117 K N 0.729 121.091 120.400 -0.063 0.000 2.032 117 K HA -0.276 4.044 4.320 0.001 0.000 0.218 117 K C 2.196 178.748 176.600 -0.081 0.000 1.054 117 K CA 2.037 58.299 56.287 -0.043 0.000 0.941 117 K CB -0.543 31.956 32.500 -0.003 0.000 0.720 117 K HN 0.480 nan 8.250 nan 0.000 0.449 118 A N 1.069 123.815 122.820 -0.123 0.000 2.066 118 A HA -0.071 4.249 4.320 0.001 0.000 0.218 118 A C 0.297 177.760 177.584 -0.202 0.000 1.157 118 A CA 1.128 53.082 52.037 -0.139 0.000 0.670 118 A CB -0.097 18.828 19.000 -0.124 0.000 0.804 118 A HN 0.374 nan 8.150 nan 0.000 0.453 119 N N -1.000 117.530 118.700 -0.284 0.000 2.679 119 N HA 0.259 5.000 4.740 0.001 0.000 0.302 119 N C -2.581 172.873 175.510 -0.093 0.000 1.941 119 N CA -1.064 51.845 53.050 -0.236 0.000 0.875 119 N CB 1.031 39.222 38.487 -0.495 0.000 1.278 119 N HN 0.085 nan 8.380 nan 0.000 0.490 120 P HA -0.068 nan 4.420 nan 0.000 0.220 120 P C -0.123 177.099 177.300 -0.131 0.000 1.148 120 P CA 1.215 64.261 63.100 -0.091 0.000 0.803 120 P CB 0.185 31.857 31.700 -0.047 0.000 0.782 121 N N -1.524 117.106 118.700 -0.116 0.000 2.295 121 N HA 0.033 4.773 4.740 0.001 0.000 0.221 121 N C 0.021 175.467 175.510 -0.106 0.000 1.129 121 N CA -0.316 52.659 53.050 -0.124 0.000 0.836 121 N CB -0.980 37.470 38.487 -0.061 0.000 1.040 121 N HN 0.418 nan 8.380 nan 0.000 0.494 122 H N -0.094 119.001 119.070 0.041 0.000 2.929 122 H HA 0.095 4.651 4.556 0.001 0.000 0.358 122 H C 0.604 175.982 175.328 0.082 0.000 1.111 122 H CA -0.787 55.312 56.048 0.085 0.000 1.409 122 H CB 0.537 30.423 29.762 0.207 0.000 1.373 122 H HN 0.159 nan 8.280 nan 0.000 0.610 123 K N 1.414 121.989 120.400 0.293 0.000 2.132 123 K HA 0.425 4.745 4.320 0.001 0.000 0.240 123 K C 0.665 177.452 176.600 0.313 0.000 1.036 123 K CA -0.284 56.133 56.287 0.216 0.000 0.888 123 K CB 0.202 32.778 32.500 0.126 0.000 1.071 123 K HN 1.135 nan 8.250 nan 0.000 0.502 124 G N -0.232 108.675 108.800 0.179 0.000 2.752 124 G HA2 -0.191 3.770 3.960 0.001 0.000 0.234 124 G HA3 -0.191 3.770 3.960 0.001 0.000 0.234 124 G C -0.945 174.059 174.900 0.174 0.000 1.367 124 G CA -0.136 45.040 45.100 0.127 0.000 0.879 124 G HN 0.817 nan 8.290 nan 0.000 0.563 125 T N 0.352 114.953 114.554 0.077 0.000 2.841 125 T HA 0.600 4.950 4.350 0.001 0.000 0.285 125 T C 0.220 174.901 174.700 -0.031 0.000 0.991 125 T CA -0.344 61.798 62.100 0.070 0.000 0.966 125 T CB 1.388 70.274 68.868 0.029 0.000 0.962 125 T HN 0.634 nan 8.240 nan 0.000 0.438 126 I N 2.866 123.410 120.570 -0.044 0.000 2.331 126 I HA 0.675 4.845 4.170 0.001 0.000 0.292 126 I C 0.388 176.524 176.117 0.032 0.000 0.998 126 I CA -0.487 60.775 61.300 -0.065 0.000 1.267 126 I CB 1.111 39.091 38.000 -0.033 0.000 1.386 126 I HN 0.723 nan 8.210 nan 0.000 0.476 127 A N 7.065 129.861 122.820 -0.040 0.000 2.437 127 A HA 0.970 5.290 4.320 0.001 0.000 0.292 127 A C -1.259 176.306 177.584 -0.032 0.000 1.173 127 A CA -0.593 51.355 52.037 -0.149 0.000 0.785 127 A CB 1.672 20.360 19.000 -0.521 0.000 1.351 127 A HN 0.619 nan 8.150 nan 0.000 0.431 128 L N 0.196 121.345 121.223 -0.123 0.000 2.436 128 L HA 0.600 4.940 4.340 0.001 0.000 0.268 128 L C -1.207 175.724 176.870 0.101 0.000 0.974 128 L CA -0.226 54.628 54.840 0.023 0.000 0.826 128 L CB 2.127 44.155 42.059 -0.052 0.000 1.291 128 L HN 0.676 nan 8.230 nan 0.000 0.406 129 L N 5.158 126.529 121.223 0.246 0.000 2.415 129 L HA 0.683 5.023 4.340 0.001 0.000 0.268 129 L C -1.484 175.511 176.870 0.207 0.000 0.984 129 L CA -0.130 54.922 54.840 0.353 0.000 0.853 129 L CB 1.048 43.354 42.059 0.411 0.000 1.215 129 L HN 0.540 nan 8.230 nan 0.000 0.419 130 I N 3.544 124.219 120.570 0.175 0.000 2.582 130 I HA 0.486 4.657 4.170 0.001 0.000 0.292 130 I C -0.353 175.868 176.117 0.173 0.000 1.066 130 I CA -0.417 60.972 61.300 0.147 0.000 1.053 130 I CB 2.500 40.558 38.000 0.097 0.000 1.241 130 I HN 0.446 nan 8.210 nan 0.000 0.421 131 T N 1.621 116.287 114.554 0.186 0.000 2.906 131 T HA 0.329 4.679 4.350 0.001 0.000 0.295 131 T C 0.480 175.292 174.700 0.187 0.000 1.061 131 T CA -0.456 61.755 62.100 0.184 0.000 1.000 131 T CB 1.477 70.442 68.868 0.162 0.000 1.103 131 T HN 0.674 nan 8.240 nan 0.000 0.486 132 S N 1.721 117.516 115.700 0.158 0.000 2.597 132 S HA 0.279 4.750 4.470 0.001 0.000 0.224 132 S C -0.039 174.621 174.600 0.101 0.000 0.955 132 S CA -0.348 57.933 58.200 0.136 0.000 0.933 132 S CB -0.023 63.245 63.200 0.112 0.000 0.788 132 S HN 0.648 nan 8.310 nan 0.000 0.488 133 D N 0.857 121.309 120.400 0.087 0.000 2.411 133 D HA 0.210 4.850 4.640 0.001 0.000 0.239 133 D C 0.286 176.589 176.300 0.006 0.000 1.307 133 D CA -0.160 53.861 54.000 0.035 0.000 0.930 133 D CB 1.035 41.851 40.800 0.027 0.000 1.395 133 D HN 0.074 nan 8.370 nan 0.000 0.536 134 E N 1.813 121.971 120.200 -0.071 0.000 2.290 134 E HA 0.023 4.374 4.350 0.001 0.000 0.197 134 E C 0.685 177.198 176.600 -0.144 0.000 0.948 134 E CA 0.393 56.717 56.400 -0.127 0.000 0.895 134 E CB 0.535 30.040 29.700 -0.324 0.000 0.865 134 E HN 0.428 nan 8.360 nan 0.000 0.486 135 E N 0.328 120.416 120.200 -0.187 0.000 2.435 135 E HA 0.065 4.415 4.350 0.001 0.000 0.195 135 E C 0.903 177.486 176.600 -0.029 0.000 1.029 135 E CA 0.394 56.731 56.400 -0.105 0.000 0.865 135 E CB 0.715 30.354 29.700 -0.103 0.000 0.833 135 E HN 0.205 nan 8.360 nan 0.000 0.510 136 A N 0.400 123.209 122.820 -0.019 0.000 3.596 136 A HA 0.249 4.569 4.320 0.001 0.000 0.189 136 A C 1.876 179.465 177.584 0.009 0.000 1.478 136 A CA 0.211 52.248 52.037 0.001 0.000 1.680 136 A CB -0.522 18.477 19.000 -0.001 0.000 1.562 136 A HN 0.009 nan 8.150 nan 0.000 0.575 137 T N 0.518 115.074 114.554 0.003 0.000 2.684 137 T HA 0.144 4.495 4.350 0.001 0.000 0.267 137 T C 1.374 176.058 174.700 -0.026 0.000 1.036 137 T CA 2.929 65.029 62.100 -0.000 0.000 1.148 137 T CB -0.690 68.178 68.868 -0.000 0.000 0.863 137 T HN 2.007 nan 8.240 nan 0.000 0.436 138 A N 1.100 123.899 122.820 -0.036 0.000 2.861 138 A HA -0.262 4.059 4.320 0.001 0.000 0.261 138 A C 1.491 178.973 177.584 -0.170 0.000 1.351 138 A CA 1.867 53.853 52.037 -0.086 0.000 0.904 138 A CB -2.281 16.668 19.000 -0.084 0.000 1.076 138 A HN 0.760 nan 8.150 nan 0.000 0.729 139 K N -0.336 120.008 120.400 -0.094 0.000 2.444 139 K HA 0.052 4.373 4.320 0.001 0.000 0.193 139 K C 0.631 177.239 176.600 0.015 0.000 1.024 139 K CA 0.783 57.022 56.287 -0.080 0.000 1.077 139 K CB 0.055 32.538 32.500 -0.029 0.000 0.833 139 K HN 0.627 nan 8.250 nan 0.000 0.517 140 D N 0.538 120.968 120.400 0.049 0.000 2.392 140 D HA 0.038 4.678 4.640 0.001 0.000 0.206 140 D C 1.250 177.623 176.300 0.120 0.000 1.046 140 D CA 0.180 54.268 54.000 0.148 0.000 0.865 140 D CB 0.328 41.193 40.800 0.109 0.000 0.969 140 D HN 0.262 nan 8.370 nan 0.000 0.509 141 G N 1.340 110.172 108.800 0.053 0.000 3.287 141 G HA2 -0.024 3.937 3.960 0.001 0.000 0.172 141 G HA3 -0.024 3.937 3.960 0.001 0.000 0.172 141 G C 1.288 176.227 174.900 0.064 0.000 1.922 141 G CA 0.643 45.785 45.100 0.070 0.000 0.952 141 G HN 0.049 nan 8.290 nan 0.000 0.520 142 T N 0.986 115.560 114.554 0.032 0.000 2.788 142 T HA -0.149 4.202 4.350 0.001 0.000 0.268 142 T C 2.336 177.023 174.700 -0.023 0.000 1.044 142 T CA 1.173 63.299 62.100 0.044 0.000 1.139 142 T CB -0.203 68.742 68.868 0.128 0.000 0.867 142 T HN 0.184 nan 8.240 nan 0.000 0.454 143 I N 1.311 121.819 120.570 -0.104 0.000 2.264 143 I HA -0.201 3.969 4.170 0.001 0.000 0.248 143 I C 2.122 178.175 176.117 -0.105 0.000 1.111 143 I CA 1.494 62.723 61.300 -0.118 0.000 1.382 143 I CB -0.568 37.306 38.000 -0.210 0.000 1.060 143 I HN 0.331 nan 8.210 nan 0.000 0.418 144 H N -0.457 118.520 119.070 -0.155 0.000 2.357 144 H HA -0.080 4.476 4.556 0.001 0.000 0.301 144 H C 2.085 177.302 175.328 -0.186 0.000 1.082 144 H CA 2.243 58.164 56.048 -0.212 0.000 1.342 144 H CB -0.386 29.240 29.762 -0.228 0.000 1.389 144 H HN 0.173 nan 8.280 nan 0.000 0.511 145 V N -0.063 119.706 119.914 -0.242 0.000 2.255 145 V HA -0.269 3.851 4.120 0.001 0.000 0.247 145 V C 2.629 178.486 176.094 -0.396 0.000 1.051 145 V CA 1.671 63.782 62.300 -0.315 0.000 1.018 145 V CB -0.808 30.916 31.823 -0.165 0.000 0.641 145 V HN 0.347 nan 8.190 nan 0.000 0.445 146 V N -0.263 119.481 119.914 -0.283 0.000 2.287 146 V HA -0.302 3.819 4.120 0.001 0.000 0.248 146 V C 2.457 178.402 176.094 -0.248 0.000 1.053 146 V CA 2.237 64.387 62.300 -0.250 0.000 1.027 146 V CB -0.681 31.066 31.823 -0.128 0.000 0.646 146 V HN 0.607 nan 8.190 nan 0.000 0.447 147 E N -0.130 119.924 120.200 -0.243 0.000 2.049 147 E HA -0.250 4.100 4.350 0.001 0.000 0.198 147 E C 2.284 178.725 176.600 -0.265 0.000 1.007 147 E CA 2.105 58.368 56.400 -0.228 0.000 0.809 147 E CB -0.385 29.177 29.700 -0.230 0.000 0.749 147 E HN 0.610 nan 8.360 nan 0.000 0.450 148 T N 1.553 115.875 114.554 -0.388 0.000 2.665 148 T HA -0.195 4.155 4.350 0.001 0.000 0.268 148 T C 1.980 176.516 174.700 -0.275 0.000 1.035 148 T CA 1.184 63.073 62.100 -0.351 0.000 1.151 148 T CB -0.303 68.293 68.868 -0.453 0.000 0.862 148 T HN 0.074 nan 8.240 nan 0.000 0.438 149 L N -0.106 120.918 121.223 -0.332 0.000 2.027 149 L HA -0.053 4.288 4.340 0.001 0.000 0.206 149 L C 2.761 179.511 176.870 -0.201 0.000 1.074 149 L CA 1.299 55.952 54.840 -0.311 0.000 0.745 149 L CB -0.500 41.290 42.059 -0.448 0.000 0.898 149 L HN 0.272 nan 8.230 nan 0.000 0.433 150 M N -0.654 118.837 119.600 -0.182 0.000 2.080 150 M HA -0.241 4.239 4.480 0.001 0.000 0.260 150 M C 2.558 178.798 176.300 -0.100 0.000 1.068 150 M CA 1.950 57.176 55.300 -0.123 0.000 1.109 150 M CB -0.606 31.930 32.600 -0.106 0.000 1.342 150 M HN 0.347 nan 8.290 nan 0.000 0.405 151 A N 1.250 124.004 122.820 -0.110 0.000 1.940 151 A HA -0.222 4.098 4.320 0.001 0.000 0.221 151 A C 2.017 179.559 177.584 -0.069 0.000 1.190 151 A CA 2.168 54.154 52.037 -0.085 0.000 0.647 151 A CB -0.853 18.090 19.000 -0.095 0.000 0.821 151 A HN 0.649 nan 8.150 nan 0.000 0.457 152 R N -1.393 119.059 120.500 -0.079 0.000 2.388 152 R HA 0.147 4.487 4.340 0.001 0.000 0.247 152 R C -0.708 175.564 176.300 -0.046 0.000 0.931 152 R CA 0.740 56.808 56.100 -0.054 0.000 1.082 152 R CB -0.559 29.712 30.300 -0.047 0.000 1.135 152 R HN 0.234 nan 8.270 nan 0.000 0.525 153 D N 1.342 121.708 120.400 -0.056 0.000 2.911 153 D HA -0.180 4.460 4.640 0.001 0.000 0.227 153 D C -0.594 175.680 176.300 -0.045 0.000 1.164 153 D CA 1.372 55.343 54.000 -0.048 0.000 0.782 153 D CB -0.702 40.078 40.800 -0.033 0.000 1.094 153 D HN 0.642 nan 8.370 nan 0.000 0.425 154 E N 0.625 120.790 120.200 -0.059 0.000 2.331 154 E HA 0.299 4.649 4.350 0.001 0.000 0.272 154 E C 0.133 176.694 176.600 -0.065 0.000 1.036 154 E CA -0.462 55.913 56.400 -0.041 0.000 0.864 154 E CB 0.602 30.279 29.700 -0.039 0.000 1.035 154 E HN 0.154 nan 8.360 nan 0.000 0.408 155 K N 3.626 124.008 120.400 -0.030 0.000 2.400 155 K HA 0.570 4.891 4.320 0.001 0.000 0.246 155 K C -0.642 175.948 176.600 -0.016 0.000 0.995 155 K CA -0.903 55.354 56.287 -0.050 0.000 0.840 155 K CB 1.533 33.999 32.500 -0.058 0.000 1.293 155 K HN 0.378 nan 8.250 nan 0.000 0.445 156 I N 1.467 122.006 120.570 -0.051 0.000 2.465 156 I HA 0.130 4.301 4.170 0.001 0.000 0.291 156 I C 0.635 176.664 176.117 -0.146 0.000 1.014 156 I CA -0.628 60.652 61.300 -0.034 0.000 1.093 156 I CB 2.266 40.265 38.000 -0.001 0.000 1.267 156 I HN 0.748 nan 8.210 nan 0.000 0.431 157 T N 3.781 118.191 114.554 -0.240 0.000 2.770 157 T HA 0.039 4.389 4.350 0.001 0.000 0.258 157 T C -0.225 174.056 174.700 -0.699 0.000 1.039 157 T CA 1.292 63.054 62.100 -0.562 0.000 1.143 157 T CB -0.077 68.327 68.868 -0.773 0.000 0.866 157 T HN 0.351 nan 8.240 nan 0.000 0.428 158 Y N -0.542 119.709 120.300 -0.081 0.000 2.512 158 Y HA 0.646 5.196 4.550 0.001 0.000 0.348 158 Y C -0.380 175.441 175.900 -0.131 0.000 0.990 158 Y CA -1.941 56.094 58.100 -0.110 0.000 1.033 158 Y CB 1.494 39.880 38.460 -0.123 0.000 1.259 158 Y HN 0.122 nan 8.280 nan 0.000 0.461 159 C N 4.406 123.722 119.300 0.027 0.000 2.686 159 C HA 0.786 5.246 4.460 0.001 0.000 0.318 159 C C -1.146 173.819 174.990 -0.042 0.000 1.160 159 C CA -0.695 58.296 59.018 -0.044 0.000 1.396 159 C CB 0.488 28.187 27.740 -0.068 0.000 1.924 159 C HN 0.863 nan 8.230 nan 0.000 0.471 160 M N 6.493 126.071 119.600 -0.036 0.000 2.167 160 M HA 0.669 5.150 4.480 0.001 0.000 0.333 160 M C -1.425 174.947 176.300 0.120 0.000 1.030 160 M CA -0.382 54.965 55.300 0.079 0.000 0.963 160 M CB 1.266 33.964 32.600 0.163 0.000 1.589 160 M HN 0.429 nan 8.290 nan 0.000 0.431 161 V N 5.572 125.559 119.914 0.121 0.000 2.347 161 V HA 0.464 4.584 4.120 0.001 0.000 0.280 161 V C 1.170 177.342 176.094 0.130 0.000 1.021 161 V CA -0.351 62.017 62.300 0.114 0.000 0.847 161 V CB 1.014 32.898 31.823 0.101 0.000 0.990 161 V HN 1.040 nan 8.190 nan 0.000 0.444 162 G N 3.403 112.246 108.800 0.071 0.000 3.094 162 G HA2 -0.013 3.947 3.960 0.001 0.000 0.208 162 G HA3 -0.013 3.947 3.960 0.001 0.000 0.208 162 G C 0.479 175.404 174.900 0.041 0.000 1.189 162 G CA -0.185 44.943 45.100 0.046 0.000 0.856 162 G HN 0.646 nan 8.290 nan 0.000 0.510 163 E N 1.339 121.577 120.200 0.064 0.000 2.437 163 E HA 0.051 4.401 4.350 0.001 0.000 0.263 163 E C -2.234 174.359 176.600 -0.012 0.000 1.030 163 E CA -1.514 54.916 56.400 0.050 0.000 0.934 163 E CB 0.716 30.474 29.700 0.096 0.000 0.943 163 E HN 0.136 nan 8.360 nan 0.000 0.444 164 P HA -0.004 nan 4.420 nan 0.000 0.274 164 P C 0.345 177.576 177.300 -0.114 0.000 1.291 164 P CA 0.244 63.273 63.100 -0.118 0.000 0.815 164 P CB 0.386 32.035 31.700 -0.086 0.000 0.897 165 S N 1.071 116.665 115.700 -0.178 0.000 2.502 165 S HA 0.092 4.563 4.470 0.001 0.000 0.215 165 S C 0.794 175.361 174.600 -0.055 0.000 1.009 165 S CA -0.061 58.093 58.200 -0.077 0.000 0.908 165 S CB -0.213 62.986 63.200 -0.002 0.000 0.801 165 S HN 0.267 nan 8.310 nan 0.000 0.505 166 S N 1.508 117.141 115.700 -0.112 0.000 2.565 166 S HA 0.683 5.153 4.470 0.001 0.000 0.276 166 S C 1.108 175.693 174.600 -0.025 0.000 1.326 166 S CA -0.104 58.079 58.200 -0.028 0.000 1.045 166 S CB 1.417 64.597 63.200 -0.032 0.000 0.918 166 S HN 0.613 nan 8.310 nan 0.000 0.505 167 A N 2.913 125.733 122.820 -0.000 0.000 1.944 167 A HA 0.260 4.581 4.320 0.001 0.000 0.209 167 A C 1.750 179.329 177.584 -0.009 0.000 1.328 167 A CA 0.294 52.327 52.037 -0.007 0.000 0.693 167 A CB -0.041 18.960 19.000 0.002 0.000 0.994 167 A HN 0.696 nan 8.150 nan 0.000 0.485 168 K N -1.490 118.909 120.400 -0.001 0.000 2.403 168 K HA 0.212 4.533 4.320 0.001 0.000 0.199 168 K C -0.628 175.971 176.600 -0.002 0.000 1.199 168 K CA 0.210 56.494 56.287 -0.004 0.000 0.924 168 K CB 0.448 32.947 32.500 -0.001 0.000 1.137 168 K HN 0.437 nan 8.250 nan 0.000 0.510 169 N N 0.457 119.162 118.700 0.009 0.000 2.235 169 N HA 0.204 4.944 4.740 0.001 0.000 0.293 169 N C -1.721 173.810 175.510 0.035 0.000 1.083 169 N CA -0.629 52.429 53.050 0.014 0.000 0.801 169 N CB 2.178 40.673 38.487 0.014 0.000 1.559 169 N HN -0.117 nan 8.380 nan 0.000 0.472 170 L N 1.951 123.195 121.223 0.035 0.000 2.601 170 L HA 0.264 4.604 4.340 0.001 0.000 0.277 170 L C 1.233 178.193 176.870 0.149 0.000 1.219 170 L CA 1.660 56.547 54.840 0.079 0.000 0.915 170 L CB -0.568 41.526 42.059 0.059 0.000 1.160 170 L HN 0.879 nan 8.230 nan 0.000 0.494 171 G N 2.776 111.766 108.800 0.316 0.000 2.176 171 G HA2 -0.297 3.664 3.960 0.001 0.000 0.232 171 G HA3 -0.297 3.664 3.960 0.001 0.000 0.232 171 G C 0.586 175.569 174.900 0.138 0.000 0.986 171 G CA 0.509 45.759 45.100 0.250 0.000 0.643 171 G HN 0.891 nan 8.290 nan 0.000 0.522 172 D N -0.022 120.458 120.400 0.132 0.000 2.317 172 D HA 0.247 4.887 4.640 0.001 0.000 0.211 172 D C 0.876 177.225 176.300 0.081 0.000 0.966 172 D CA 1.005 55.048 54.000 0.072 0.000 0.876 172 D CB 0.161 40.989 40.800 0.046 0.000 0.927 172 D HN 0.574 nan 8.370 nan 0.000 0.519 173 V N 0.505 120.504 119.914 0.142 0.000 2.686 173 V HA 0.433 4.554 4.120 0.001 0.000 0.306 173 V C -0.601 175.630 176.094 0.228 0.000 1.065 173 V CA -1.034 61.344 62.300 0.129 0.000 0.894 173 V CB 2.573 34.446 31.823 0.083 0.000 1.004 173 V HN -0.094 nan 8.190 nan 0.000 0.424 174 V N 4.285 124.299 119.914 0.166 0.000 2.604 174 V HA 0.560 4.681 4.120 0.001 0.000 0.305 174 V C -0.423 175.751 176.094 0.133 0.000 1.043 174 V CA -1.045 61.380 62.300 0.209 0.000 0.888 174 V CB 2.359 34.253 31.823 0.118 0.000 0.995 174 V HN 0.722 nan 8.190 nan 0.000 0.429 175 K N 4.339 124.830 120.400 0.151 0.000 2.248 175 K HA 0.316 4.636 4.320 0.001 0.000 0.281 175 K C 0.529 177.217 176.600 0.146 0.000 1.054 175 K CA -0.257 56.098 56.287 0.113 0.000 0.903 175 K CB 0.759 33.333 32.500 0.123 0.000 1.077 175 K HN 0.792 nan 8.250 nan 0.000 0.474 176 N N 0.846 119.588 118.700 0.070 0.000 2.184 176 N HA 0.063 4.803 4.740 0.001 0.000 0.206 176 N C 0.169 175.709 175.510 0.050 0.000 1.151 176 N CA -0.296 52.815 53.050 0.100 0.000 0.878 176 N CB 1.028 39.512 38.487 -0.004 0.000 1.014 176 N HN 0.486 nan 8.380 nan 0.000 0.512 177 G N -0.255 108.424 108.800 -0.203 0.000 2.673 177 G HA2 0.611 4.571 3.960 0.001 0.000 0.292 177 G HA3 0.611 4.571 3.960 0.001 0.000 0.292 177 G C -1.473 172.977 174.900 -0.749 0.000 1.450 177 G CA -0.685 43.987 45.100 -0.713 0.000 0.837 177 G HN 0.036 nan 8.290 nan 0.000 0.505 178 R N 0.092 119.926 120.500 -1.111 0.000 2.771 178 R HA 0.479 4.819 4.340 0.001 0.000 0.274 178 R C -0.291 175.850 176.300 -0.265 0.000 0.987 178 R CA -0.924 54.888 56.100 -0.481 0.000 0.908 178 R CB 2.326 32.358 30.300 -0.446 0.000 1.213 178 R HN 0.637 nan 8.270 nan 0.000 0.468 179 R N -0.145 120.232 120.500 -0.205 0.000 2.582 179 R HA 0.323 4.663 4.340 0.001 0.000 0.271 179 R C 0.855 176.887 176.300 -0.446 0.000 1.078 179 R CA -0.065 55.789 56.100 -0.410 0.000 1.127 179 R CB 0.602 30.727 30.300 -0.292 0.000 1.038 179 R HN 0.733 nan 8.270 nan 0.000 0.500 180 G N -0.040 108.312 108.800 -0.746 0.000 2.651 180 G HA2 0.199 4.159 3.960 0.001 0.000 0.260 180 G HA3 0.199 4.159 3.960 0.001 0.000 0.260 180 G C -0.756 173.863 174.900 -0.468 0.000 1.216 180 G CA -0.205 44.402 45.100 -0.822 0.000 0.913 180 G HN 0.388 nan 8.290 nan 0.000 0.535 181 S N -0.870 114.740 115.700 -0.150 0.000 2.619 181 S HA 0.608 5.078 4.470 0.001 0.000 0.280 181 S C -1.113 173.611 174.600 0.207 0.000 1.150 181 S CA -0.700 57.543 58.200 0.071 0.000 0.978 181 S CB 0.806 64.053 63.200 0.079 0.000 1.041 181 S HN 0.650 nan 8.310 nan 0.000 0.485 182 I N 3.623 124.323 120.570 0.216 0.000 2.692 182 I HA 0.516 4.687 4.170 0.001 0.000 0.293 182 I C -1.243 174.955 176.117 0.135 0.000 1.200 182 I CA -0.183 61.234 61.300 0.194 0.000 1.036 182 I CB 2.323 40.418 38.000 0.159 0.000 1.258 182 I HN 0.593 nan 8.210 nan 0.000 0.421 183 T N 5.267 119.878 114.554 0.095 0.000 2.807 183 T HA 0.599 4.949 4.350 0.001 0.000 0.279 183 T C -0.129 174.392 174.700 -0.299 0.000 0.993 183 T CA -0.539 61.489 62.100 -0.121 0.000 0.970 183 T CB 1.588 70.396 68.868 -0.100 0.000 0.950 183 T HN 0.737 nan 8.240 nan 0.000 0.441 184 G N 1.810 109.995 108.800 -1.024 0.000 2.372 184 G HA2 0.535 4.495 3.960 0.001 0.000 0.323 184 G HA3 0.535 4.495 3.960 0.001 0.000 0.323 184 G C -0.743 173.508 174.900 -1.082 0.000 1.152 184 G CA -0.772 43.366 45.100 -1.603 0.000 0.906 184 G HN 0.667 nan 8.290 nan 0.000 0.460 185 N N 0.784 119.102 118.700 -0.637 0.000 2.511 185 N HA 0.399 5.139 4.740 0.001 0.000 0.249 185 N C -0.924 174.402 175.510 -0.308 0.000 0.971 185 N CA -0.518 52.333 53.050 -0.332 0.000 0.938 185 N CB 2.135 40.608 38.487 -0.023 0.000 1.131 185 N HN 0.369 nan 8.380 nan 0.000 0.505 186 L N 3.357 124.372 121.223 -0.347 0.000 2.307 186 L HA 0.520 4.860 4.340 0.001 0.000 0.284 186 L C -1.644 175.028 176.870 -0.330 0.000 1.023 186 L CA -0.746 53.977 54.840 -0.195 0.000 0.810 186 L CB 0.330 42.373 42.059 -0.028 0.000 1.231 186 L HN 0.448 nan 8.230 nan 0.000 0.423 187 Y N 5.707 126.101 120.300 0.157 0.000 2.338 187 Y HA 0.519 5.069 4.550 0.001 0.000 0.328 187 Y C -0.164 175.809 175.900 0.121 0.000 0.965 187 Y CA -0.678 57.518 58.100 0.159 0.000 1.208 187 Y CB 1.150 39.688 38.460 0.130 0.000 1.132 187 Y HN 0.398 nan 8.280 nan 0.000 0.469 188 I N 4.078 124.755 120.570 0.178 0.000 2.325 188 I HA 0.222 4.392 4.170 0.001 0.000 0.291 188 I C -0.195 176.000 176.117 0.130 0.000 1.019 188 I CA -0.410 60.961 61.300 0.119 0.000 1.302 188 I CB 1.033 39.041 38.000 0.013 0.000 1.401 188 I HN 0.560 nan 8.210 nan 0.000 0.485 189 Q N 3.128 123.000 119.800 0.120 0.000 2.205 189 Q HA 0.567 4.907 4.340 0.001 0.000 0.249 189 Q C 0.594 176.634 176.000 0.066 0.000 0.948 189 Q CA 0.052 55.908 55.803 0.089 0.000 0.895 189 Q CB 1.729 30.507 28.738 0.066 0.000 1.249 189 Q HN 0.845 nan 8.270 nan 0.000 0.458 190 G N 1.403 110.235 108.800 0.053 0.000 2.248 190 G HA2 -0.241 3.719 3.960 0.001 0.000 0.263 190 G HA3 -0.241 3.719 3.960 0.001 0.000 0.263 190 G C 0.094 175.021 174.900 0.045 0.000 1.082 190 G CA 0.084 45.209 45.100 0.042 0.000 0.863 190 G HN 0.511 nan 8.290 nan 0.000 0.495 191 I N -0.102 120.498 120.570 0.051 0.000 3.883 191 I HA 0.288 4.459 4.170 0.001 0.000 0.326 191 I C 1.078 177.224 176.117 0.047 0.000 1.283 191 I CA 1.025 62.356 61.300 0.052 0.000 1.161 191 I CB -0.166 37.870 38.000 0.061 0.000 1.012 191 I HN 0.714 nan 8.210 nan 0.000 0.421 199 H N 0.335 119.391 119.070 -0.023 0.000 2.992 199 H HA -0.167 4.389 4.556 0.001 0.000 0.266 199 H C 1.315 176.620 175.328 -0.039 0.000 1.200 199 H CA 0.497 56.531 56.048 -0.023 0.000 1.135 199 H CB -1.066 28.691 29.762 -0.008 0.000 1.282 199 H HN 0.328 nan 8.280 nan 0.000 0.351 200 L N -0.759 120.486 121.223 0.037 0.000 2.123 200 L HA -0.347 3.993 4.340 0.001 0.000 0.217 200 L C 2.717 179.505 176.870 -0.135 0.000 1.081 200 L CA 1.661 56.471 54.840 -0.050 0.000 0.772 200 L CB -0.501 41.498 42.059 -0.100 0.000 0.890 200 L HN 0.595 nan 8.230 nan 0.000 0.437 201 A N -0.228 122.513 122.820 -0.131 0.000 2.015 201 A HA -0.179 4.141 4.320 0.001 0.000 0.219 201 A C 2.012 179.650 177.584 0.091 0.000 1.163 201 A CA 1.555 53.502 52.037 -0.150 0.000 0.646 201 A CB -0.338 18.648 19.000 -0.024 0.000 0.806 201 A HN 0.530 nan 8.150 nan 0.000 0.448 202 E N 0.594 120.832 120.200 0.064 0.000 2.489 202 E HA 0.020 4.371 4.350 0.001 0.000 0.193 202 E C -0.343 176.301 176.600 0.073 0.000 1.057 202 E CA -0.423 56.017 56.400 0.066 0.000 0.866 202 E CB -0.019 29.677 29.700 -0.008 0.000 0.916 202 E HN 0.421 nan 8.360 nan 0.000 0.500 203 N N 2.063 120.811 118.700 0.080 0.000 2.454 203 N HA -0.022 4.718 4.740 0.001 0.000 0.260 203 N C -1.846 173.730 175.510 0.111 0.000 1.218 203 N CA -1.154 51.946 53.050 0.084 0.000 0.904 203 N CB 0.619 39.150 38.487 0.073 0.000 1.065 203 N HN -0.091 nan 8.380 nan 0.000 0.462 204 P HA -0.137 nan 4.420 nan 0.000 0.216 204 P C 1.562 178.897 177.300 0.058 0.000 1.153 204 P CA 0.643 63.781 63.100 0.064 0.000 0.858 204 P CB 0.245 31.977 31.700 0.053 0.000 0.789 205 I N -1.315 119.296 120.570 0.068 0.000 2.264 205 I HA -0.250 3.920 4.170 0.001 0.000 0.248 205 I C 2.268 178.421 176.117 0.061 0.000 1.111 205 I CA 1.770 63.106 61.300 0.060 0.000 1.382 205 I CB -0.905 37.133 38.000 0.063 0.000 1.060 205 I HN -0.027 nan 8.210 nan 0.000 0.418 206 H N 0.624 119.695 119.070 0.002 0.000 2.321 206 H HA -0.141 4.415 4.556 0.001 0.000 0.300 206 H C 2.228 177.530 175.328 -0.044 0.000 1.087 206 H CA 2.194 58.235 56.048 -0.012 0.000 1.319 206 H CB -0.046 29.717 29.762 0.002 0.000 1.379 206 H HN 0.249 nan 8.280 nan 0.000 0.501 207 K N -0.203 120.155 120.400 -0.069 0.000 2.057 207 K HA -0.078 4.243 4.320 0.001 0.000 0.207 207 K C 2.388 178.855 176.600 -0.221 0.000 1.049 207 K CA 1.072 57.260 56.287 -0.165 0.000 0.931 207 K CB -0.143 32.363 32.500 0.010 0.000 0.714 207 K HN 0.375 nan 8.250 nan 0.000 0.440 208 A N 1.321 124.085 122.820 -0.094 0.000 1.933 208 A HA -0.127 4.193 4.320 0.001 0.000 0.218 208 A C 2.338 179.893 177.584 -0.048 0.000 1.175 208 A CA 1.843 53.859 52.037 -0.034 0.000 0.628 208 A CB -0.689 18.313 19.000 0.003 0.000 0.814 208 A HN 0.339 nan 8.150 nan 0.000 0.444 209 A N -0.140 122.602 122.820 -0.131 0.000 1.898 209 A HA -0.013 4.308 4.320 0.001 0.000 0.216 209 A C 2.146 179.588 177.584 -0.236 0.000 1.181 209 A CA 1.420 53.362 52.037 -0.158 0.000 0.620 209 A CB -0.605 18.302 19.000 -0.155 0.000 0.819 209 A HN 0.472 nan 8.150 nan 0.000 0.442 210 L N -1.858 119.133 121.223 -0.388 0.000 2.042 210 L HA -0.187 4.154 4.340 0.001 0.000 0.210 210 L C 2.502 179.167 176.870 -0.343 0.000 1.076 210 L CA 1.806 56.388 54.840 -0.430 0.000 0.749 210 L CB -0.672 40.995 42.059 -0.654 0.000 0.893 210 L HN 0.523 nan 8.230 nan 0.000 0.432 211 F N 0.627 120.297 119.950 -0.466 0.000 2.095 211 F HA -0.266 4.261 4.527 0.001 0.000 0.298 211 F C 2.238 177.927 175.800 -0.185 0.000 1.104 211 F CA 1.542 59.398 58.000 -0.239 0.000 1.232 211 F CB -0.315 38.578 39.000 -0.179 0.000 0.987 211 F HN -0.095 nan 8.300 nan 0.000 0.475 212 L N 0.910 121.950 121.223 -0.304 0.000 2.042 212 L HA -0.234 4.106 4.340 0.001 0.000 0.210 212 L C 2.426 179.099 176.870 -0.328 0.000 1.076 212 L CA 1.864 56.485 54.840 -0.366 0.000 0.749 212 L CB -1.142 40.828 42.059 -0.148 0.000 0.893 212 L HN 0.313 nan 8.230 nan 0.000 0.432 213 Q N -0.695 118.960 119.800 -0.242 0.000 2.077 213 Q HA -0.280 4.061 4.340 0.001 0.000 0.206 213 Q C 2.107 177.990 176.000 -0.195 0.000 0.989 213 Q CA 2.388 58.081 55.803 -0.184 0.000 0.853 213 Q CB -0.135 28.517 28.738 -0.144 0.000 0.907 213 Q HN 0.639 nan 8.270 nan 0.000 0.418 214 E N 0.125 120.176 120.200 -0.247 0.000 2.046 214 E HA -0.170 4.180 4.350 0.001 0.000 0.190 214 E C 1.913 178.346 176.600 -0.279 0.000 0.982 214 E CA 0.694 56.961 56.400 -0.221 0.000 0.800 214 E CB -0.062 29.519 29.700 -0.197 0.000 0.756 214 E HN 0.149 nan 8.360 nan 0.000 0.449 215 L N 1.075 121.990 121.223 -0.514 0.000 2.083 215 L HA -0.136 4.204 4.340 0.001 0.000 0.209 215 L C 2.337 179.083 176.870 -0.206 0.000 1.083 215 L CA 2.007 56.568 54.840 -0.466 0.000 0.752 215 L CB -0.536 40.994 42.059 -0.882 0.000 0.899 215 L HN 0.211 nan 8.230 nan 0.000 0.433 216 T N -6.448 107.980 114.554 -0.211 0.000 3.148 216 T HA -0.041 4.309 4.350 0.001 0.000 0.253 216 T C 1.459 176.127 174.700 -0.053 0.000 1.134 216 T CA 1.061 63.099 62.100 -0.103 0.000 1.051 216 T CB -0.195 68.608 68.868 -0.108 0.000 0.959 216 T HN 0.301 nan 8.240 nan 0.000 0.525 217 T N -0.219 114.299 114.554 -0.059 0.000 3.009 217 T HA 0.238 4.588 4.350 0.001 0.000 0.267 217 T C -0.360 174.302 174.700 -0.063 0.000 0.942 217 T CA -0.705 61.368 62.100 -0.046 0.000 0.883 217 T CB -0.220 68.616 68.868 -0.053 0.000 1.192 217 T HN 0.446 nan 8.240 nan 0.000 0.524 218 Y N 3.472 123.636 120.300 -0.226 0.000 2.717 218 Y HA 0.275 4.825 4.550 0.001 0.000 0.330 218 Y C 0.443 176.090 175.900 -0.422 0.000 1.217 218 Y CA -0.179 57.692 58.100 -0.382 0.000 1.506 218 Y CB 0.384 38.483 38.460 -0.602 0.000 1.268 218 Y HN 0.125 nan 8.280 nan 0.000 0.561 219 Q N 5.737 124.883 119.800 -1.090 0.000 2.377 219 Q HA 0.102 4.442 4.340 0.001 0.000 0.249 219 Q C -0.274 175.105 176.000 -1.035 0.000 1.005 219 Q CA -0.367 54.980 55.803 -0.760 0.000 0.912 219 Q CB 0.313 28.793 28.738 -0.429 0.000 1.223 219 Q HN 0.987 nan 8.270 nan 0.000 0.459 220 W N 3.336 124.357 121.300 -0.464 0.000 2.381 220 W HA -0.092 4.568 4.660 0.001 0.000 0.301 220 W C 0.312 176.739 176.519 -0.154 0.000 1.205 220 W CA 1.018 58.216 57.345 -0.244 0.000 1.285 220 W CB 0.344 29.777 29.460 -0.045 0.000 1.133 220 W HN 0.737 nan 8.180 nan 0.000 0.521 221 D N -4.552 115.883 120.400 0.059 0.000 2.809 221 D HA 0.129 4.770 4.640 0.001 0.000 0.336 221 D C -0.425 175.883 176.300 0.014 0.000 1.367 221 D CA -0.828 53.191 54.000 0.033 0.000 0.815 221 D CB 0.492 41.343 40.800 0.084 0.000 1.381 221 D HN -0.192 nan 8.370 nan 0.000 0.471 222 K N 0.031 120.441 120.400 0.016 0.000 2.414 222 K HA 0.522 4.843 4.320 0.001 0.000 0.204 222 K C 0.742 177.362 176.600 0.032 0.000 1.026 222 K CA 0.084 56.377 56.287 0.011 0.000 1.108 222 K CB 0.782 33.279 32.500 -0.005 0.000 0.855 222 K HN 0.702 nan 8.250 nan 0.000 0.517 223 G N 2.509 111.343 108.800 0.057 0.000 2.642 223 G HA2 -0.311 3.649 3.960 0.001 0.000 0.231 223 G HA3 -0.311 3.649 3.960 0.001 0.000 0.231 223 G C -0.622 174.331 174.900 0.089 0.000 1.338 223 G CA -0.039 45.116 45.100 0.091 0.000 0.883 223 G HN 0.471 nan 8.290 nan 0.000 0.570 224 N N -2.243 116.520 118.700 0.106 0.000 3.449 224 N HA 0.372 5.113 4.740 0.001 0.000 0.312 224 N C 0.796 176.267 175.510 -0.066 0.000 1.582 224 N CA 0.295 53.374 53.050 0.049 0.000 0.850 224 N CB 0.248 38.813 38.487 0.130 0.000 1.822 224 N HN 0.736 nan 8.380 nan 0.000 0.577 225 E N -0.970 119.077 120.200 -0.255 0.000 2.130 225 E HA -0.129 4.222 4.350 0.001 0.000 0.196 225 E C 0.122 176.335 176.600 -0.645 0.000 0.998 225 E CA 1.559 57.611 56.400 -0.581 0.000 0.806 225 E CB -0.158 28.935 29.700 -1.012 0.000 0.738 225 E HN 0.516 nan 8.360 nan 0.000 0.459 226 F N -1.558 118.346 119.950 -0.077 0.000 2.704 226 F HA 0.292 4.820 4.527 0.001 0.000 0.304 226 F C 0.044 175.580 175.800 -0.439 0.000 1.094 226 F CA -0.106 57.729 58.000 -0.274 0.000 1.275 226 F CB 0.500 39.261 39.000 -0.398 0.000 1.073 226 F HN -0.161 nan 8.300 nan 0.000 0.586 227 F N 0.793 120.797 119.950 0.089 0.000 2.588 227 F HA 0.537 5.065 4.527 0.001 0.000 0.314 227 F C -2.295 173.508 175.800 0.005 0.000 1.069 227 F CA -2.822 55.197 58.000 0.033 0.000 0.931 227 F CB 1.390 40.404 39.000 0.023 0.000 1.260 227 F HN -0.357 nan 8.300 nan 0.000 0.465 228 P HA 0.296 nan 4.420 nan 0.000 0.277 228 P C -2.830 174.537 177.300 0.111 0.000 1.271 228 P CA -1.710 61.464 63.100 0.123 0.000 0.795 228 P CB 0.134 31.886 31.700 0.086 0.000 1.101 229 P HA 0.100 nan 4.420 nan 0.000 0.272 229 P C -0.208 177.125 177.300 0.056 0.000 1.223 229 P CA 0.247 63.385 63.100 0.063 0.000 0.784 229 P CB -0.258 31.473 31.700 0.052 0.000 0.923 230 T N 1.824 116.416 114.554 0.063 0.000 2.866 230 T HA 0.204 4.554 4.350 0.001 0.000 0.293 230 T C 0.477 175.225 174.700 0.081 0.000 1.005 230 T CA 0.382 62.517 62.100 0.057 0.000 1.162 230 T CB -0.519 68.398 68.868 0.083 0.000 0.968 230 T HN 0.467 nan 8.240 nan 0.000 0.530 231 S N 3.763 119.490 115.700 0.045 0.000 2.537 231 S HA 0.713 5.184 4.470 0.001 0.000 0.301 231 S C -0.658 173.966 174.600 0.039 0.000 1.092 231 S CA -1.113 57.128 58.200 0.068 0.000 1.048 231 S CB 1.381 64.614 63.200 0.055 0.000 1.053 231 S HN 0.664 nan 8.310 nan 0.000 0.501 232 L N 2.055 123.338 121.223 0.100 0.000 2.322 232 L HA 0.541 4.882 4.340 0.001 0.000 0.281 232 L C -0.925 176.012 176.870 0.111 0.000 1.014 232 L CA -0.402 54.505 54.840 0.112 0.000 0.815 232 L CB 1.512 43.700 42.059 0.215 0.000 1.247 232 L HN 0.812 nan 8.230 nan 0.000 0.421 233 Q N 5.361 125.226 119.800 0.108 0.000 2.353 233 Q HA 0.470 4.810 4.340 0.001 0.000 0.268 233 Q C -1.059 175.001 176.000 0.101 0.000 1.045 233 Q CA -1.031 54.822 55.803 0.083 0.000 0.811 233 Q CB 2.992 31.766 28.738 0.061 0.000 1.305 233 Q HN 0.492 nan 8.270 nan 0.000 0.447 234 I N 1.660 122.267 120.570 0.061 0.000 2.441 234 I HA 0.103 4.274 4.170 0.001 0.000 0.287 234 I C 0.800 176.926 176.117 0.014 0.000 1.049 234 I CA 0.434 61.761 61.300 0.045 0.000 1.381 234 I CB 1.036 39.029 38.000 -0.011 0.000 1.409 234 I HN 0.873 nan 8.210 nan 0.000 0.523 235 A N 6.521 129.333 122.820 -0.014 0.000 1.963 235 A HA 0.236 4.556 4.320 0.001 0.000 0.207 235 A C 0.739 178.275 177.584 -0.081 0.000 1.243 235 A CA 0.406 52.423 52.037 -0.035 0.000 0.728 235 A CB 0.240 19.221 19.000 -0.032 0.000 0.895 235 A HN 0.745 nan 8.150 nan 0.000 0.467 236 N N -0.622 117.963 118.700 -0.192 0.000 2.264 236 N HA 0.522 5.263 4.740 0.001 0.000 0.288 236 N C -1.838 173.406 175.510 -0.443 0.000 1.094 236 N CA -0.220 52.626 53.050 -0.340 0.000 0.817 236 N CB 2.107 40.339 38.487 -0.424 0.000 1.604 236 N HN 0.145 nan 8.380 nan 0.000 0.473 237 I N 1.856 122.199 120.570 -0.379 0.000 2.447 237 I HA 0.326 4.497 4.170 0.001 0.000 0.287 237 I C -0.941 175.116 176.117 -0.101 0.000 1.023 237 I CA -0.499 60.658 61.300 -0.239 0.000 1.083 237 I CB 1.423 39.372 38.000 -0.085 0.000 1.245 237 I HN 0.384 nan 8.210 nan 0.000 0.434 238 H N 4.687 123.819 119.070 0.104 0.000 2.782 238 H HA 0.798 5.355 4.556 0.001 0.000 0.347 238 H C -0.780 174.632 175.328 0.141 0.000 1.038 238 H CA -0.873 55.261 56.048 0.143 0.000 1.255 238 H CB 2.294 32.180 29.762 0.207 0.000 1.623 238 H HN 0.736 nan 8.280 nan 0.000 0.525 239 A N 2.538 125.492 122.820 0.223 0.000 2.549 239 A HA 0.869 5.189 4.320 0.001 0.000 0.297 239 A C -0.449 177.199 177.584 0.106 0.000 1.061 239 A CA -0.098 52.032 52.037 0.155 0.000 0.690 239 A CB 1.953 21.025 19.000 0.121 0.000 1.287 239 A HN 0.972 nan 8.150 nan 0.000 0.402 247 I N 1.992 122.570 120.570 0.012 0.000 3.042 247 I HA 0.909 5.079 4.170 0.001 0.000 0.310 247 I C -2.137 173.987 176.117 0.012 0.000 1.117 247 I CA -2.510 58.796 61.300 0.011 0.000 1.003 247 I CB 2.514 40.522 38.000 0.013 0.000 1.228 247 I HN 0.432 nan 8.210 nan 0.000 0.443 248 P HA 0.140 nan 4.420 nan 0.000 0.252 248 P C -0.172 177.143 177.300 0.024 0.000 1.635 248 P CA 0.058 63.163 63.100 0.008 0.000 1.206 248 P CB -0.241 31.455 31.700 -0.007 0.000 1.911 249 A N 3.568 126.408 122.820 0.033 0.000 2.457 249 A HA 0.213 4.534 4.320 0.001 0.000 0.298 249 A C 0.426 178.051 177.584 0.069 0.000 1.288 249 A CA -0.220 51.847 52.037 0.050 0.000 0.956 249 A CB -0.083 18.944 19.000 0.045 0.000 1.135 249 A HN 0.463 nan 8.150 nan 0.000 0.535 250 E N 1.022 121.280 120.200 0.096 0.000 2.263 250 E HA 0.520 4.870 4.350 0.001 0.000 0.264 250 E C -1.424 175.275 176.600 0.165 0.000 0.923 250 E CA -1.044 55.440 56.400 0.140 0.000 0.802 250 E CB 2.093 31.908 29.700 0.191 0.000 1.228 250 E HN 0.465 nan 8.360 nan 0.000 0.417 251 L N 2.451 123.775 121.223 0.169 0.000 2.280 251 L HA 0.296 4.637 4.340 0.001 0.000 0.287 251 L C -1.530 175.451 176.870 0.185 0.000 1.023 251 L CA -0.662 54.270 54.840 0.154 0.000 0.819 251 L CB 0.443 42.557 42.059 0.092 0.000 1.212 251 L HN 0.446 nan 8.230 nan 0.000 0.420 252 Y N 6.282 126.605 120.300 0.038 0.000 2.327 252 Y HA 0.669 5.219 4.550 0.001 0.000 0.336 252 Y C -0.801 175.011 175.900 -0.148 0.000 1.035 252 Y CA -1.117 56.907 58.100 -0.126 0.000 1.165 252 Y CB 0.773 39.205 38.460 -0.046 0.000 1.181 252 Y HN 0.537 nan 8.280 nan 0.000 0.494 253 I N 6.797 127.034 120.570 -0.556 0.000 2.468 253 I HA 0.271 4.441 4.170 0.001 0.000 0.285 253 I C -0.899 174.855 176.117 -0.605 0.000 1.039 253 I CA -0.768 60.242 61.300 -0.482 0.000 1.074 253 I CB 1.925 39.861 38.000 -0.106 0.000 1.228 253 I HN 0.530 nan 8.210 nan 0.000 0.436 254 Q N 7.277 126.657 119.800 -0.701 0.000 2.307 254 Q HA 0.610 4.950 4.340 0.001 0.000 0.262 254 Q C -1.681 174.249 176.000 -0.117 0.000 0.961 254 Q CA -0.613 54.899 55.803 -0.485 0.000 0.882 254 Q CB 1.401 29.839 28.738 -0.499 0.000 1.264 254 Q HN 0.566 nan 8.270 nan 0.000 0.446 255 F N 0.744 120.566 119.950 -0.214 0.000 2.599 255 F HA 0.625 5.152 4.527 0.001 0.000 0.311 255 F C -1.403 174.369 175.800 -0.046 0.000 1.076 255 F CA -1.245 56.689 58.000 -0.110 0.000 0.937 255 F CB 1.216 40.170 39.000 -0.076 0.000 1.282 255 F HN 0.406 nan 8.300 nan 0.000 0.460 256 N N 1.152 119.907 118.700 0.093 0.000 2.269 256 N HA 0.717 5.457 4.740 0.001 0.000 0.304 256 N C -1.908 173.667 175.510 0.109 0.000 1.072 256 N CA -0.698 52.377 53.050 0.042 0.000 0.802 256 N CB 2.425 40.934 38.487 0.037 0.000 1.348 256 N HN 0.473 nan 8.380 nan 0.000 0.484 257 L N 1.415 122.689 121.223 0.085 0.000 2.322 257 L HA 0.520 4.860 4.340 0.001 0.000 0.281 257 L C -0.093 176.831 176.870 0.090 0.000 1.014 257 L CA -0.537 54.323 54.840 0.034 0.000 0.815 257 L CB 1.356 43.343 42.059 -0.121 0.000 1.247 257 L HN 0.421 nan 8.230 nan 0.000 0.421 258 R N 2.939 123.466 120.500 0.045 0.000 2.239 258 R HA 0.439 4.780 4.340 0.001 0.000 0.332 258 R C -1.562 174.737 176.300 -0.003 0.000 0.988 258 R CA -0.483 55.620 56.100 0.005 0.000 0.859 258 R CB 0.134 30.427 30.300 -0.012 0.000 1.148 258 R HN 0.506 nan 8.270 nan 0.000 0.482 259 Y N 2.253 122.453 120.300 -0.166 0.000 2.429 259 Y HA 0.609 5.160 4.550 0.001 0.000 0.342 259 Y C 0.045 175.764 175.900 -0.302 0.000 1.004 259 Y CA -1.716 56.260 58.100 -0.207 0.000 1.075 259 Y CB 0.333 38.664 38.460 -0.214 0.000 1.214 259 Y HN 0.602 nan 8.280 nan 0.000 0.455 260 C N 0.562 119.731 119.300 -0.218 0.000 2.551 260 C HA 0.479 4.939 4.460 0.001 0.000 0.377 260 C C 1.566 176.362 174.990 -0.323 0.000 1.622 260 C CA 0.134 58.793 59.018 -0.598 0.000 1.980 260 C CB 0.953 28.363 27.740 -0.550 0.000 1.946 260 C HN 1.017 nan 8.230 nan 0.000 0.525 261 T N 0.826 115.141 114.554 -0.399 0.000 3.072 261 T HA -0.046 4.305 4.350 0.001 0.000 0.266 261 T C 1.559 176.278 174.700 0.032 0.000 1.127 261 T CA 1.294 63.342 62.100 -0.087 0.000 1.107 261 T CB -0.414 68.490 68.868 0.060 0.000 0.910 261 T HN 0.694 nan 8.240 nan 0.000 0.513 262 E N 0.984 121.205 120.200 0.035 0.000 2.268 262 E HA -0.018 4.333 4.350 0.001 0.000 0.195 262 E C 1.150 177.796 176.600 0.078 0.000 0.995 262 E CA 0.503 56.944 56.400 0.070 0.000 0.836 262 E CB -0.215 29.529 29.700 0.074 0.000 0.763 262 E HN 0.539 nan 8.360 nan 0.000 0.491 263 V N -2.574 117.392 119.914 0.085 0.000 3.156 263 V HA 0.749 4.870 4.120 0.001 0.000 0.311 263 V C -0.053 176.060 176.094 0.032 0.000 1.208 263 V CA -0.669 61.663 62.300 0.053 0.000 1.063 263 V CB 1.832 33.681 31.823 0.042 0.000 1.098 263 V HN 0.052 nan 8.190 nan 0.000 0.452 264 T N -2.354 112.142 114.554 -0.097 0.000 2.887 264 T HA 0.415 4.765 4.350 0.001 0.000 0.292 264 T C 0.617 175.039 174.700 -0.463 0.000 1.087 264 T CA 0.222 62.240 62.100 -0.136 0.000 1.009 264 T CB 1.628 70.463 68.868 -0.055 0.000 1.203 264 T HN 0.992 nan 8.240 nan 0.000 0.518 265 D N 0.336 120.466 120.400 -0.450 0.000 2.133 265 D HA -0.208 4.432 4.640 0.001 0.000 0.195 265 D C 1.331 177.382 176.300 -0.416 0.000 0.997 265 D CA 1.305 55.004 54.000 -0.502 0.000 0.840 265 D CB -0.212 40.431 40.800 -0.261 0.000 0.947 265 D HN 0.539 nan 8.370 nan 0.000 0.452 266 E N 0.549 120.598 120.200 -0.252 0.000 2.072 266 E HA -0.043 4.308 4.350 0.001 0.000 0.191 266 E C 2.573 179.076 176.600 -0.162 0.000 0.985 266 E CA 0.240 56.523 56.400 -0.196 0.000 0.801 266 E CB -0.283 29.353 29.700 -0.107 0.000 0.750 266 E HN 0.491 nan 8.360 nan 0.000 0.452 267 I N 0.840 121.336 120.570 -0.125 0.000 2.208 267 I HA -0.280 3.890 4.170 0.001 0.000 0.245 267 I C 2.372 178.487 176.117 -0.004 0.000 1.097 267 I CA 0.919 62.197 61.300 -0.036 0.000 1.363 267 I CB -0.230 37.774 38.000 0.007 0.000 1.051 267 I HN 0.050 nan 8.210 nan 0.000 0.413 268 I N 0.576 121.047 120.570 -0.164 0.000 2.179 268 I HA -0.311 3.859 4.170 0.001 0.000 0.242 268 I C 2.467 178.491 176.117 -0.156 0.000 1.088 268 I CA 1.584 62.769 61.300 -0.192 0.000 1.357 268 I CB -0.359 37.287 38.000 -0.589 0.000 1.051 268 I HN 0.130 nan 8.210 nan 0.000 0.409 269 K N 0.089 120.232 120.400 -0.427 0.000 2.057 269 K HA -0.250 4.071 4.320 0.001 0.000 0.207 269 K C 2.177 178.784 176.600 0.013 0.000 1.049 269 K CA 1.351 57.396 56.287 -0.402 0.000 0.931 269 K CB -0.177 31.937 32.500 -0.643 0.000 0.714 269 K HN 0.112 nan 8.250 nan 0.000 0.440 270 Q N 1.551 121.348 119.800 -0.005 0.000 2.046 270 Q HA -0.175 4.166 4.340 0.001 0.000 0.200 270 Q C 1.875 177.928 176.000 0.088 0.000 0.975 270 Q CA 1.752 57.586 55.803 0.052 0.000 0.836 270 Q CB -0.075 28.676 28.738 0.022 0.000 0.896 270 Q HN -0.012 nan 8.270 nan 0.000 0.428 271 K N -0.754 119.713 120.400 0.111 0.000 2.057 271 K HA -0.053 4.267 4.320 0.001 0.000 0.207 271 K C 1.822 178.494 176.600 0.120 0.000 1.049 271 K CA 1.414 57.747 56.287 0.076 0.000 0.931 271 K CB -0.556 32.009 32.500 0.110 0.000 0.714 271 K HN 0.154 nan 8.250 nan 0.000 0.440 272 V N 0.870 120.960 119.914 0.293 0.000 2.343 272 V HA -0.230 3.891 4.120 0.001 0.000 0.247 272 V C 2.336 178.549 176.094 0.198 0.000 1.051 272 V CA 1.911 64.423 62.300 0.353 0.000 1.036 272 V CB -0.925 31.266 31.823 0.613 0.000 0.654 272 V HN 0.479 nan 8.190 nan 0.000 0.451 273 A N -0.240 122.698 122.820 0.197 0.000 1.883 273 A HA -0.290 4.030 4.320 0.001 0.000 0.217 273 A C 2.162 179.791 177.584 0.075 0.000 1.186 273 A CA 2.136 54.261 52.037 0.147 0.000 0.624 273 A CB -0.569 18.564 19.000 0.221 0.000 0.822 273 A HN 0.625 nan 8.150 nan 0.000 0.444 274 E N -0.727 119.505 120.200 0.054 0.000 2.085 274 E HA -0.225 4.125 4.350 0.001 0.000 0.194 274 E C 2.117 178.703 176.600 -0.023 0.000 0.994 274 E CA 1.678 58.081 56.400 0.004 0.000 0.801 274 E CB -0.300 29.382 29.700 -0.030 0.000 0.743 274 E HN 0.687 nan 8.360 nan 0.000 0.453 275 M N 0.247 119.851 119.600 0.006 0.000 2.117 275 M HA -0.180 4.300 4.480 0.001 0.000 0.262 275 M C 2.294 178.662 176.300 0.114 0.000 1.065 275 M CA 1.334 56.675 55.300 0.068 0.000 1.114 275 M CB -0.251 32.456 32.600 0.179 0.000 1.361 275 M HN 0.114 nan 8.290 nan 0.000 0.408 276 L N -0.159 121.043 121.223 -0.035 0.000 2.017 276 L HA -0.204 4.136 4.340 0.001 0.000 0.208 276 L C 2.621 179.464 176.870 -0.045 0.000 1.073 276 L CA 1.081 55.775 54.840 -0.242 0.000 0.745 276 L CB -0.736 40.888 42.059 -0.725 0.000 0.894 276 L HN 0.276 nan 8.230 nan 0.000 0.432 277 E N 0.076 120.279 120.200 0.006 0.000 2.153 277 E HA -0.187 4.163 4.350 0.001 0.000 0.194 277 E C 2.055 178.637 176.600 -0.030 0.000 0.988 277 E CA 0.783 57.208 56.400 0.042 0.000 0.811 277 E CB -0.245 29.492 29.700 0.061 0.000 0.746 277 E HN 0.363 nan 8.360 nan 0.000 0.466 278 K N 0.449 120.779 120.400 -0.116 0.000 2.209 278 K HA -0.103 4.217 4.320 0.001 0.000 0.204 278 K C 1.384 177.770 176.600 -0.357 0.000 1.048 278 K CA 0.817 56.953 56.287 -0.253 0.000 0.940 278 K CB -0.104 32.169 32.500 -0.378 0.000 0.729 278 K HN 0.349 nan 8.250 nan 0.000 0.451 279 H N 0.677 119.752 119.070 0.009 0.000 2.520 279 H HA 0.143 4.699 4.556 0.001 0.000 0.284 279 H C -0.141 175.197 175.328 0.016 0.000 1.037 279 H CA -0.206 55.849 56.048 0.012 0.000 1.168 279 H CB 0.092 29.860 29.762 0.010 0.000 1.497 279 H HN 0.158 nan 8.280 nan 0.000 0.547 280 N N 0.933 119.676 118.700 0.073 0.000 2.727 280 N HA -0.198 4.543 4.740 0.001 0.000 0.249 280 N C -0.405 175.157 175.510 0.087 0.000 1.048 280 N CA 0.395 53.486 53.050 0.069 0.000 0.714 280 N CB -1.568 36.949 38.487 0.051 0.000 0.959 280 N HN 0.399 nan 8.380 nan 0.000 0.544 281 L N 0.237 121.523 121.223 0.105 0.000 2.312 281 L HA 0.253 4.594 4.340 0.001 0.000 0.281 281 L C 1.062 178.045 176.870 0.189 0.000 1.070 281 L CA -0.409 54.495 54.840 0.106 0.000 0.805 281 L CB 1.188 43.260 42.059 0.020 0.000 1.174 281 L HN 0.008 nan 8.230 nan 0.000 0.434 282 K N 4.059 124.540 120.400 0.135 0.000 2.276 282 K HA 0.356 4.676 4.320 0.001 0.000 0.285 282 K C -1.402 175.308 176.600 0.183 0.000 1.062 282 K CA -0.273 56.078 56.287 0.106 0.000 0.918 282 K CB 0.581 33.110 32.500 0.049 0.000 1.055 282 K HN 0.498 nan 8.250 nan 0.000 0.477 283 Y N 0.919 121.217 120.300 -0.002 0.000 2.638 283 Y HA 0.486 5.037 4.550 0.001 0.000 0.335 283 Y C -1.609 174.315 175.900 0.040 0.000 1.155 283 Y CA -1.440 56.668 58.100 0.013 0.000 1.046 283 Y CB 0.924 39.360 38.460 -0.039 0.000 1.303 283 Y HN 0.543 nan 8.280 nan 0.000 0.460 284 R N 2.778 123.378 120.500 0.166 0.000 2.807 284 R HA 0.870 5.210 4.340 0.001 0.000 0.276 284 R C -2.046 174.453 176.300 0.331 0.000 0.979 284 R CA -0.941 55.232 56.100 0.121 0.000 0.928 284 R CB 2.858 33.188 30.300 0.049 0.000 1.191 284 R HN 1.000 nan 8.270 nan 0.000 0.471 285 I N 0.794 121.515 120.570 0.251 0.000 2.686 285 I HA 0.307 4.478 4.170 0.001 0.000 0.295 285 I C -1.310 174.836 176.117 0.048 0.000 1.114 285 I CA -0.764 60.613 61.300 0.129 0.000 1.038 285 I CB 2.525 40.568 38.000 0.072 0.000 1.238 285 I HN 0.927 nan 8.210 nan 0.000 0.420 286 E N 6.622 126.793 120.200 -0.048 0.000 2.176 286 E HA 0.306 4.657 4.350 0.001 0.000 0.267 286 E C -2.165 174.345 176.600 -0.151 0.000 0.893 286 E CA -0.642 55.759 56.400 0.001 0.000 0.761 286 E CB 1.077 30.822 29.700 0.075 0.000 1.133 286 E HN 0.540 nan 8.360 nan 0.000 0.409 287 W N 3.282 124.601 121.300 0.031 0.000 2.433 287 W HA 0.394 5.054 4.660 0.001 0.000 0.315 287 W C -0.028 176.485 176.519 -0.010 0.000 1.087 287 W CA -0.778 56.557 57.345 -0.016 0.000 1.205 287 W CB 1.415 30.873 29.460 -0.003 0.000 1.288 287 W HN 0.374 nan 8.180 nan 0.000 0.504 288 N N 4.148 122.986 118.700 0.230 0.000 2.564 288 N HA 0.183 4.923 4.740 0.001 0.000 0.248 288 N C -1.492 174.114 175.510 0.161 0.000 0.986 288 N CA -0.616 52.524 53.050 0.150 0.000 0.921 288 N CB 1.626 40.162 38.487 0.082 0.000 1.136 288 N HN 0.296 nan 8.380 nan 0.000 0.509 289 L N 3.219 124.531 121.223 0.149 0.000 2.295 289 L HA 0.191 4.531 4.340 0.001 0.000 0.288 289 L C 1.386 178.342 176.870 0.144 0.000 1.079 289 L CA 0.289 55.216 54.840 0.145 0.000 0.830 289 L CB 0.487 42.612 42.059 0.110 0.000 1.200 289 L HN 0.422 nan 8.230 nan 0.000 0.438 290 S N 2.324 118.133 115.700 0.182 0.000 2.456 290 S HA 0.434 4.905 4.470 0.001 0.000 0.224 290 S C 0.767 175.595 174.600 0.381 0.000 1.035 290 S CA 0.239 58.583 58.200 0.240 0.000 0.940 290 S CB -0.015 63.345 63.200 0.267 0.000 0.799 290 S HN 0.741 nan 8.310 nan 0.000 0.508 291 G N 0.687 109.638 108.800 0.252 0.000 2.690 291 G HA2 0.600 4.560 3.960 0.001 0.000 0.293 291 G HA3 0.600 4.560 3.960 0.001 0.000 0.293 291 G C -1.597 173.301 174.900 -0.002 0.000 1.399 291 G CA -0.856 44.318 45.100 0.124 0.000 0.890 291 G HN 0.039 nan 8.290 nan 0.000 0.485 292 K N 0.757 121.141 120.400 -0.027 0.000 2.166 292 K HA 0.572 4.893 4.320 0.001 0.000 0.245 292 K C -2.461 174.033 176.600 -0.176 0.000 0.967 292 K CA -1.864 54.362 56.287 -0.101 0.000 0.863 292 K CB 2.503 35.013 32.500 0.016 0.000 1.107 292 K HN 0.320 nan 8.250 nan 0.000 0.436 293 P HA 0.295 nan 4.420 nan 0.000 0.276 293 P C -0.836 176.479 177.300 0.025 0.000 1.252 293 P CA -0.317 62.612 63.100 -0.286 0.000 0.802 293 P CB 0.377 31.757 31.700 -0.534 0.000 1.035 294 F N -0.323 119.647 119.950 0.032 0.000 2.613 294 F HA 0.777 5.304 4.527 0.001 0.000 0.314 294 F C -1.860 174.052 175.800 0.187 0.000 1.075 294 F CA -1.536 56.510 58.000 0.077 0.000 0.945 294 F CB 1.468 40.479 39.000 0.018 0.000 1.310 294 F HN 0.141 nan 8.300 nan 0.000 0.467 295 L N 2.040 123.428 121.223 0.276 0.000 2.541 295 L HA 0.509 4.850 4.340 0.001 0.000 0.266 295 L C -1.113 175.787 176.870 0.050 0.000 0.966 295 L CA 0.018 54.896 54.840 0.063 0.000 0.871 295 L CB 2.058 44.092 42.059 -0.042 0.000 1.232 295 L HN 0.830 nan 8.230 nan 0.000 0.408 296 T N 4.640 119.234 114.554 0.066 0.000 2.794 296 T HA 0.374 4.724 4.350 0.001 0.000 0.304 296 T C 0.194 174.839 174.700 -0.092 0.000 0.973 296 T CA -0.349 61.769 62.100 0.030 0.000 0.972 296 T CB 0.231 69.152 68.868 0.089 0.000 0.952 296 T HN 0.468 nan 8.240 nan 0.000 0.509 297 K N 3.110 123.433 120.400 -0.128 0.000 2.117 297 K HA 0.370 4.691 4.320 0.001 0.000 0.240 297 K C -2.298 174.245 176.600 -0.095 0.000 1.031 297 K CA -1.954 54.221 56.287 -0.187 0.000 0.909 297 K CB 0.082 32.467 32.500 -0.192 0.000 1.097 297 K HN 0.237 nan 8.250 nan 0.000 0.492 298 P HA 0.003 nan 4.420 nan 0.000 0.265 298 P C -0.320 176.961 177.300 -0.033 0.000 1.187 298 P CA 0.478 63.550 63.100 -0.046 0.000 0.766 298 P CB 0.572 32.255 31.700 -0.028 0.000 0.820 299 G N 1.383 110.163 108.800 -0.033 0.000 2.351 299 G HA2 -0.006 3.955 3.960 0.001 0.000 0.279 299 G HA3 -0.006 3.955 3.960 0.001 0.000 0.279 299 G C 0.392 175.264 174.900 -0.047 0.000 1.297 299 G CA -0.196 44.888 45.100 -0.026 0.000 0.886 299 G HN 0.408 nan 8.290 nan 0.000 0.493 300 K N -0.798 119.573 120.400 -0.049 0.000 2.009 300 K HA -0.070 4.250 4.320 0.001 0.000 0.210 300 K C 2.575 179.057 176.600 -0.196 0.000 1.049 300 K CA 2.189 58.410 56.287 -0.109 0.000 0.929 300 K CB -0.319 32.122 32.500 -0.099 0.000 0.714 300 K HN 0.284 nan 8.250 nan 0.000 0.440 301 L N 1.012 122.110 121.223 -0.208 0.000 1.994 301 L HA -0.127 4.214 4.340 0.001 0.000 0.208 301 L C 2.138 178.929 176.870 -0.132 0.000 1.071 301 L CA 1.457 56.153 54.840 -0.241 0.000 0.745 301 L CB -0.709 41.284 42.059 -0.110 0.000 0.892 301 L HN 0.280 nan 8.230 nan 0.000 0.431 302 L N -0.552 120.624 121.223 -0.078 0.000 2.093 302 L HA -0.158 4.183 4.340 0.001 0.000 0.208 302 L C 2.017 178.844 176.870 -0.071 0.000 1.085 302 L CA 1.671 56.476 54.840 -0.058 0.000 0.755 302 L CB -0.922 41.111 42.059 -0.044 0.000 0.904 302 L HN 0.294 nan 8.230 nan 0.000 0.435 303 D N -0.715 119.640 120.400 -0.076 0.000 2.104 303 D HA -0.195 4.446 4.640 0.001 0.000 0.194 303 D C 2.436 178.684 176.300 -0.087 0.000 0.994 303 D CA 1.737 55.692 54.000 -0.074 0.000 0.830 303 D CB -0.335 40.424 40.800 -0.068 0.000 0.959 303 D HN 0.536 nan 8.370 nan 0.000 0.452 304 S N 0.164 115.798 115.700 -0.110 0.000 2.370 304 S HA -0.189 4.282 4.470 0.001 0.000 0.226 304 S C 2.055 176.598 174.600 -0.096 0.000 1.033 304 S CA 0.859 58.992 58.200 -0.111 0.000 1.011 304 S CB -0.437 62.669 63.200 -0.157 0.000 0.852 304 S HN 0.261 nan 8.310 nan 0.000 0.457 305 I N 2.069 122.581 120.570 -0.097 0.000 2.584 305 I HA 0.000 4.171 4.170 0.001 0.000 0.255 305 I C 2.176 178.193 176.117 -0.166 0.000 1.145 305 I CA 1.178 62.409 61.300 -0.115 0.000 1.462 305 I CB -0.785 37.171 38.000 -0.073 0.000 1.102 305 I HN 0.229 nan 8.210 nan 0.000 0.433 306 T N 0.100 114.579 114.554 -0.125 0.000 2.708 306 T HA -0.149 4.202 4.350 0.001 0.000 0.266 306 T C 2.008 176.638 174.700 -0.117 0.000 1.037 306 T CA 2.021 64.049 62.100 -0.120 0.000 1.146 306 T CB -0.367 68.452 68.868 -0.081 0.000 0.865 306 T HN 0.351 nan 8.240 nan 0.000 0.435 307 S N 1.260 116.903 115.700 -0.095 0.000 2.383 307 S HA 0.039 4.510 4.470 0.001 0.000 0.227 307 S C 2.588 177.135 174.600 -0.088 0.000 1.026 307 S CA 0.807 58.959 58.200 -0.079 0.000 0.981 307 S CB -0.546 62.617 63.200 -0.061 0.000 0.818 307 S HN 0.575 nan 8.310 nan 0.000 0.472 308 A N 1.632 124.391 122.820 -0.103 0.000 1.883 308 A HA -0.102 4.219 4.320 0.001 0.000 0.217 308 A C 2.064 179.557 177.584 -0.152 0.000 1.186 308 A CA 1.397 53.370 52.037 -0.107 0.000 0.624 308 A CB -0.743 18.196 19.000 -0.102 0.000 0.822 308 A HN 0.490 nan 8.150 nan 0.000 0.444 309 I N -0.690 119.748 120.570 -0.220 0.000 2.252 309 I HA -0.233 3.937 4.170 0.001 0.000 0.245 309 I C 2.486 178.519 176.117 -0.139 0.000 1.102 309 I CA 1.485 62.640 61.300 -0.241 0.000 1.385 309 I CB -0.418 37.376 38.000 -0.343 0.000 1.064 309 I HN 0.408 nan 8.210 nan 0.000 0.414 310 E N 0.501 120.633 120.200 -0.114 0.000 2.085 310 E HA -0.295 4.056 4.350 0.001 0.000 0.194 310 E C 2.078 178.639 176.600 -0.064 0.000 0.994 310 E CA 1.429 57.784 56.400 -0.076 0.000 0.801 310 E CB -0.083 29.578 29.700 -0.065 0.000 0.743 310 E HN 0.466 nan 8.360 nan 0.000 0.453 311 E N -0.058 120.102 120.200 -0.067 0.000 2.047 311 E HA -0.152 4.198 4.350 0.001 0.000 0.191 311 E C 1.804 178.372 176.600 -0.053 0.000 0.987 311 E CA 1.642 58.010 56.400 -0.053 0.000 0.799 311 E CB 0.180 29.851 29.700 -0.049 0.000 0.752 311 E HN 0.134 nan 8.360 nan 0.000 0.449 312 T N 0.406 114.921 114.554 -0.066 0.000 2.809 312 T HA 0.025 4.376 4.350 0.001 0.000 0.260 312 T C 1.843 176.513 174.700 -0.049 0.000 1.039 312 T CA 1.030 63.094 62.100 -0.060 0.000 1.141 312 T CB 0.060 68.885 68.868 -0.072 0.000 0.869 312 T HN 0.168 nan 8.240 nan 0.000 0.437 313 I N -0.302 120.236 120.570 -0.053 0.000 3.790 313 I HA 0.279 4.449 4.170 0.001 0.000 0.305 313 I C 1.850 177.947 176.117 -0.033 0.000 1.253 313 I CA 0.368 61.645 61.300 -0.038 0.000 1.355 313 I CB 0.169 38.149 38.000 -0.034 0.000 1.137 313 I HN 0.440 nan 8.210 nan 0.000 0.435 314 G N 2.976 111.753 108.800 -0.039 0.000 2.136 314 G HA2 -0.233 3.727 3.960 0.001 0.000 0.242 314 G HA3 -0.233 3.727 3.960 0.001 0.000 0.242 314 G C 0.218 175.100 174.900 -0.030 0.000 0.989 314 G CA 0.479 45.560 45.100 -0.032 0.000 0.682 314 G HN 0.508 nan 8.290 nan 0.000 0.522 315 I N -3.123 117.426 120.570 -0.035 0.000 3.108 315 I HA 0.892 5.062 4.170 0.001 0.000 0.312 315 I C -0.340 175.751 176.117 -0.044 0.000 1.095 315 I CA -1.161 60.120 61.300 -0.031 0.000 1.000 315 I CB 2.282 40.271 38.000 -0.019 0.000 1.229 315 I HN -0.063 nan 8.210 nan 0.000 0.454 316 T N 3.769 118.302 114.554 -0.035 0.000 2.779 316 T HA 0.487 4.838 4.350 0.001 0.000 0.280 316 T C -2.505 172.176 174.700 -0.032 0.000 0.987 316 T CA -1.000 61.075 62.100 -0.042 0.000 0.966 316 T CB 1.241 70.090 68.868 -0.033 0.000 0.933 316 T HN 0.522 nan 8.240 nan 0.000 0.442 317 P HA 0.226 nan 4.420 nan 0.000 0.271 317 P C -0.546 176.752 177.300 -0.003 0.000 1.218 317 P CA -0.599 62.491 63.100 -0.017 0.000 0.780 317 P CB 0.965 32.640 31.700 -0.042 0.000 0.901 318 K N 1.512 121.921 120.400 0.015 0.000 2.234 318 K HA 0.491 4.811 4.320 0.001 0.000 0.282 318 K C -0.303 176.310 176.600 0.023 0.000 1.039 318 K CA -0.614 55.682 56.287 0.016 0.000 0.928 318 K CB 0.519 33.029 32.500 0.017 0.000 1.039 318 K HN 0.529 nan 8.250 nan 0.000 0.470 319 A N 4.539 127.368 122.820 0.015 0.000 2.362 319 A HA 0.255 4.575 4.320 0.001 0.000 0.276 319 A C -0.783 176.805 177.584 0.007 0.000 1.153 319 A CA -0.230 51.814 52.037 0.011 0.000 0.813 319 A CB 0.331 19.326 19.000 -0.009 0.000 1.081 319 A HN 0.860 nan 8.150 nan 0.000 0.507 320 E N 0.461 120.662 120.200 0.001 0.000 2.343 320 E HA 0.533 4.883 4.350 0.001 0.000 0.270 320 E C -0.607 175.958 176.600 -0.059 0.000 0.895 320 E CA -0.777 55.612 56.400 -0.019 0.000 0.767 320 E CB 2.167 31.866 29.700 -0.001 0.000 1.248 320 E HN 0.725 nan 8.360 nan 0.000 0.440 321 T N -0.976 113.515 114.554 -0.105 0.000 2.902 321 T HA 0.702 5.052 4.350 0.001 0.000 0.283 321 T C 0.647 175.305 174.700 -0.070 0.000 1.009 321 T CA 0.229 62.232 62.100 -0.161 0.000 1.051 321 T CB 1.350 69.993 68.868 -0.374 0.000 0.999 321 T HN 0.816 nan 8.240 nan 0.000 0.474 322 G N 0.967 109.733 108.800 -0.057 0.000 2.693 322 G HA2 0.369 4.329 3.960 0.001 0.000 0.226 322 G HA3 0.369 4.329 3.960 0.001 0.000 0.226 322 G C 0.312 175.209 174.900 -0.005 0.000 1.354 322 G CA 0.020 45.109 45.100 -0.019 0.000 0.873 322 G HN 2.809 nan 8.290 nan 0.000 0.562 323 G N -1.619 107.181 108.800 0.001 0.000 3.172 323 G HA2 0.514 4.474 3.960 0.001 0.000 0.686 323 G HA3 0.514 4.474 3.960 0.001 0.000 0.686 323 G C 1.500 176.401 174.900 0.002 0.000 1.009 323 G CA 0.636 45.736 45.100 0.001 0.000 0.787 323 G HN 3.211 nan 8.290 nan 0.000 0.559 324 G N 0.804 109.601 108.800 -0.005 0.000 2.598 324 G HA2 0.372 4.333 3.960 0.001 0.000 0.269 324 G HA3 0.372 4.333 3.960 0.001 0.000 0.269 324 G C 0.738 175.651 174.900 0.021 0.000 1.289 324 G CA 1.430 46.526 45.100 -0.007 0.000 0.926 324 G HN 3.100 nan 8.290 nan 0.000 0.567 325 T N -3.400 111.180 114.554 0.043 0.000 2.864 325 T HA 0.919 5.269 4.350 0.001 0.000 0.299 325 T C -0.233 174.521 174.700 0.089 0.000 1.166 325 T CA 0.840 62.977 62.100 0.061 0.000 1.007 325 T CB 1.713 70.633 68.868 0.087 0.000 1.219 325 T HN 2.699 nan 8.240 nan 0.000 0.506 326 S N -0.078 115.667 115.700 0.074 0.000 2.587 326 S HA 0.437 4.907 4.470 0.001 0.000 0.269 326 S C -1.077 173.563 174.600 0.066 0.000 1.154 326 S CA -0.717 57.548 58.200 0.108 0.000 0.824 326 S CB 1.334 64.604 63.200 0.116 0.000 1.118 326 S HN 0.604 nan 8.310 nan 0.000 0.462 327 D N 1.227 121.729 120.400 0.170 0.000 2.324 327 D HA 0.209 4.850 4.640 0.001 0.000 0.235 327 D C 1.774 178.083 176.300 0.015 0.000 1.095 327 D CA 0.927 55.079 54.000 0.254 0.000 0.871 327 D CB -0.560 40.508 40.800 0.446 0.000 0.906 327 D HN 0.700 nan 8.370 nan 0.000 0.522 328 G N 1.754 110.543 108.800 -0.018 0.000 2.446 328 G HA2 -0.340 3.620 3.960 0.001 0.000 0.217 328 G HA3 -0.340 3.620 3.960 0.001 0.000 0.217 328 G C 1.608 176.483 174.900 -0.041 0.000 1.168 328 G CA 0.791 45.873 45.100 -0.030 0.000 0.771 328 G HN 0.410 nan 8.290 nan 0.000 0.551 329 R N -0.583 119.875 120.500 -0.071 0.000 2.120 329 R HA -0.004 4.337 4.340 0.001 0.000 0.234 329 R C 2.147 178.357 176.300 -0.150 0.000 1.123 329 R CA 1.633 57.669 56.100 -0.105 0.000 0.975 329 R CB -0.731 29.394 30.300 -0.293 0.000 0.866 329 R HN 0.347 nan 8.270 nan 0.000 0.446 330 F N 1.440 121.426 119.950 0.060 0.000 2.146 330 F HA 0.078 4.605 4.527 0.001 0.000 0.298 330 F C 2.151 177.941 175.800 -0.017 0.000 1.096 330 F CA 0.306 58.317 58.000 0.018 0.000 1.275 330 F CB -0.501 38.511 39.000 0.020 0.000 1.008 330 F HN -0.098 nan 8.300 nan 0.000 0.480 331 I N 0.016 120.643 120.570 0.094 0.000 2.676 331 I HA -0.136 4.034 4.170 0.001 0.000 0.259 331 I C 2.455 178.530 176.117 -0.069 0.000 1.194 331 I CA 0.830 62.125 61.300 -0.009 0.000 1.473 331 I CB -0.636 37.336 38.000 -0.046 0.000 1.096 331 I HN 0.083 nan 8.210 nan 0.000 0.443 332 A N 0.751 123.524 122.820 -0.078 0.000 2.070 332 A HA -0.120 4.200 4.320 0.001 0.000 0.220 332 A C 2.262 179.843 177.584 -0.005 0.000 1.159 332 A CA 1.102 53.106 52.037 -0.054 0.000 0.656 332 A CB -0.685 18.356 19.000 0.069 0.000 0.800 332 A HN 0.407 nan 8.150 nan 0.000 0.453 333 L N -0.983 120.249 121.223 0.016 0.000 2.131 333 L HA -0.194 4.146 4.340 0.001 0.000 0.210 333 L C 2.554 179.414 176.870 -0.016 0.000 1.092 333 L CA 1.193 56.043 54.840 0.017 0.000 0.759 333 L CB -0.397 41.685 42.059 0.038 0.000 0.903 333 L HN 0.472 nan 8.230 nan 0.000 0.435 334 M N -1.037 118.537 119.600 -0.042 0.000 2.476 334 M HA 0.039 4.519 4.480 0.001 0.000 0.262 334 M C 1.433 177.697 176.300 -0.060 0.000 1.079 334 M CA 1.097 56.358 55.300 -0.065 0.000 1.104 334 M CB -0.271 32.273 32.600 -0.093 0.000 1.409 334 M HN 0.437 nan 8.290 nan 0.000 0.467 335 G N 1.138 109.908 108.800 -0.050 0.000 2.137 335 G HA2 -0.162 3.799 3.960 0.001 0.000 0.237 335 G HA3 -0.162 3.799 3.960 0.001 0.000 0.237 335 G C 0.086 174.938 174.900 -0.080 0.000 1.002 335 G CA 0.072 45.144 45.100 -0.048 0.000 0.702 335 G HN 0.718 nan 8.290 nan 0.000 0.515 336 A N -0.156 122.603 122.820 -0.102 0.000 2.354 336 A HA 0.650 4.970 4.320 0.001 0.000 0.269 336 A C 0.509 178.016 177.584 -0.129 0.000 1.109 336 A CA -0.142 51.813 52.037 -0.136 0.000 0.800 336 A CB 0.430 19.351 19.000 -0.133 0.000 1.045 336 A HN 0.497 nan 8.150 nan 0.000 0.489 337 E N 0.511 120.650 120.200 -0.102 0.000 2.338 337 E HA 0.421 4.771 4.350 0.001 0.000 0.272 337 E C -0.980 175.565 176.600 -0.092 0.000 1.029 337 E CA -0.219 56.160 56.400 -0.035 0.000 0.872 337 E CB 1.238 31.004 29.700 0.111 0.000 1.015 337 E HN 0.339 nan 8.360 nan 0.000 0.417 338 V N 3.348 123.123 119.914 -0.231 0.000 2.709 338 V HA 0.409 4.530 4.120 0.001 0.000 0.308 338 V C -0.143 175.848 176.094 -0.172 0.000 1.062 338 V CA -0.801 61.265 62.300 -0.390 0.000 0.901 338 V CB 1.719 32.896 31.823 -1.075 0.000 1.003 338 V HN 0.547 nan 8.190 nan 0.000 0.425 339 V N 1.430 121.326 119.914 -0.031 0.000 3.102 339 V HA 0.825 4.945 4.120 0.001 0.000 0.312 339 V C -1.000 175.181 176.094 0.145 0.000 1.135 339 V CA -0.830 61.538 62.300 0.114 0.000 1.022 339 V CB 2.422 34.306 31.823 0.101 0.000 1.056 339 V HN 0.895 nan 8.190 nan 0.000 0.436 340 E N 1.348 121.676 120.200 0.212 0.000 2.292 340 E HA 0.715 5.065 4.350 0.001 0.000 0.272 340 E C -1.920 174.867 176.600 0.311 0.000 0.881 340 E CA -0.353 56.184 56.400 0.229 0.000 0.754 340 E CB 3.055 32.871 29.700 0.193 0.000 1.201 340 E HN 0.672 nan 8.360 nan 0.000 0.425 341 F N 0.987 121.044 119.950 0.178 0.000 2.628 341 F HA 0.707 5.235 4.527 0.001 0.000 0.309 341 F C -0.578 175.356 175.800 0.223 0.000 1.108 341 F CA -0.044 58.054 58.000 0.164 0.000 0.971 341 F CB 2.078 41.161 39.000 0.140 0.000 1.279 341 F HN 0.593 nan 8.300 nan 0.000 0.441 342 G N 3.764 111.892 108.800 -1.121 0.000 2.490 342 G HA2 0.500 4.460 3.960 0.001 0.000 0.308 342 G HA3 0.500 4.460 3.960 0.001 0.000 0.308 342 G C -3.396 171.012 174.900 -0.819 0.000 1.286 342 G CA -1.044 43.576 45.100 -0.799 0.000 0.825 342 G HN 0.409 nan 8.290 nan 0.000 0.479 343 P HA 0.303 nan 4.420 nan 0.000 0.280 343 P C 0.064 177.255 177.300 -0.183 0.000 1.278 343 P CA -0.566 62.393 63.100 -0.236 0.000 0.787 343 P CB 0.395 32.016 31.700 -0.133 0.000 1.163 344 L N 1.589 122.743 121.223 -0.115 0.000 2.490 344 L HA -0.001 4.340 4.340 0.001 0.000 0.274 344 L C 1.228 178.048 176.870 -0.082 0.000 1.201 344 L CA 0.642 55.432 54.840 -0.084 0.000 0.869 344 L CB -0.306 41.715 42.059 -0.063 0.000 1.123 344 L HN 0.336 nan 8.230 nan 0.000 0.484 345 N N -0.176 118.481 118.700 -0.073 0.000 2.325 345 N HA -0.073 4.667 4.740 0.001 0.000 0.182 345 N C 1.308 176.778 175.510 -0.066 0.000 1.088 345 N CA 0.609 53.615 53.050 -0.073 0.000 0.879 345 N CB -0.335 38.107 38.487 -0.074 0.000 0.983 345 N HN 0.608 nan 8.380 nan 0.000 0.471 346 S N 0.263 115.930 115.700 -0.056 0.000 2.392 346 S HA -0.255 4.216 4.470 0.001 0.000 0.232 346 S C 1.796 176.366 174.600 -0.049 0.000 1.041 346 S CA 1.847 60.018 58.200 -0.049 0.000 1.026 346 S CB -1.502 61.673 63.200 -0.042 0.000 0.845 346 S HN 0.603 nan 8.310 nan 0.000 0.465 347 T N 0.703 115.224 114.554 -0.054 0.000 3.188 347 T HA 0.375 4.725 4.350 0.001 0.000 0.250 347 T C 0.697 175.383 174.700 -0.023 0.000 1.077 347 T CA -0.505 61.564 62.100 -0.052 0.000 0.967 347 T CB -1.144 67.680 68.868 -0.074 0.000 1.006 347 T HN 0.642 nan 8.240 nan 0.000 0.552 348 I N -0.677 119.879 120.570 -0.023 0.000 2.892 348 I HA 0.213 4.384 4.170 0.001 0.000 0.287 348 I C 0.416 176.611 176.117 0.131 0.000 1.205 348 I CA -0.342 60.973 61.300 0.024 0.000 1.409 348 I CB -0.428 37.503 38.000 -0.115 0.000 1.367 348 I HN 0.446 nan 8.210 nan 0.000 0.597 349 H N 1.790 120.897 119.070 0.062 0.000 2.713 349 H HA -0.152 4.405 4.556 0.001 0.000 0.311 349 H C -0.721 174.635 175.328 0.048 0.000 1.175 349 H CA 0.605 56.697 56.048 0.073 0.000 1.143 349 H CB -1.142 28.657 29.762 0.062 0.000 1.434 349 H HN 0.651 nan 8.280 nan 0.000 0.418 350 K N -0.412 120.065 120.400 0.129 0.000 2.555 350 K HA 0.473 4.793 4.320 0.001 0.000 0.279 350 K C -0.368 176.122 176.600 -0.183 0.000 0.986 350 K CA -0.864 55.419 56.287 -0.006 0.000 0.880 350 K CB 2.837 35.308 32.500 -0.048 0.000 1.474 350 K HN -0.077 nan 8.250 nan 0.000 0.433 351 V N 1.999 121.679 119.914 -0.390 0.000 2.963 351 V HA -0.013 4.108 4.120 0.001 0.000 0.306 351 V C 0.554 175.968 176.094 -1.134 0.000 1.077 351 V CA 0.498 62.130 62.300 -1.114 0.000 1.124 351 V CB 0.409 31.727 31.823 -0.843 0.000 0.987 351 V HN 0.936 nan 8.190 nan 0.000 0.487 352 N N 0.442 118.079 118.700 -1.771 0.000 2.741 352 N HA -0.193 4.547 4.740 0.001 0.000 0.250 352 N C 0.313 175.688 175.510 -0.224 0.000 1.115 352 N CA 0.882 53.585 53.050 -0.578 0.000 0.724 352 N CB -0.688 37.679 38.487 -0.199 0.000 1.090 352 N HN 0.864 nan 8.380 nan 0.000 0.558 353 E N 0.857 120.896 120.200 -0.269 0.000 2.568 353 E HA 0.096 4.446 4.350 0.001 0.000 0.262 353 E C 0.251 176.850 176.600 -0.001 0.000 0.961 353 E CA 0.750 57.147 56.400 -0.006 0.000 0.945 353 E CB 0.292 30.098 29.700 0.177 0.000 0.924 353 E HN 0.436 nan 8.360 nan 0.000 0.467 354 C N 1.355 120.567 119.300 -0.148 0.000 3.284 354 C HA 0.859 5.319 4.460 0.001 0.000 0.348 354 C C -0.852 174.001 174.990 -0.227 0.000 1.448 354 C CA -0.875 57.953 59.018 -0.317 0.000 1.223 354 C CB 0.902 28.088 27.740 -0.925 0.000 1.588 354 C HN 0.630 nan 8.230 nan 0.000 0.451 355 V N 0.645 120.419 119.914 -0.233 0.000 3.098 355 V HA 0.680 4.800 4.120 0.001 0.000 0.294 355 V C -0.253 175.764 176.094 -0.129 0.000 1.351 355 V CA 0.567 62.781 62.300 -0.143 0.000 0.999 355 V CB 2.104 33.873 31.823 -0.090 0.000 1.104 355 V HN 1.793 nan 8.190 nan 0.000 0.438 356 S N 3.383 119.028 115.700 -0.091 0.000 2.510 356 S HA 0.209 4.680 4.470 0.001 0.000 0.279 356 S C 1.240 175.816 174.600 -0.040 0.000 1.284 356 S CA 0.112 58.275 58.200 -0.062 0.000 1.059 356 S CB 1.119 64.292 63.200 -0.045 0.000 0.901 356 S HN 1.775 nan 8.310 nan 0.000 0.491 357 V N 3.307 123.206 119.914 -0.025 0.000 2.515 357 V HA -0.067 4.054 4.120 0.001 0.000 0.250 357 V C 2.172 178.263 176.094 -0.007 0.000 1.058 357 V CA 2.022 64.317 62.300 -0.010 0.000 1.064 357 V CB -1.315 30.511 31.823 0.004 0.000 0.675 357 V HN 0.984 nan 8.190 nan 0.000 0.461 358 E N 0.767 120.963 120.200 -0.008 0.000 2.051 358 E HA -0.294 4.056 4.350 0.001 0.000 0.192 358 E C 1.889 178.484 176.600 -0.009 0.000 0.991 358 E CA 1.875 58.271 56.400 -0.007 0.000 0.799 358 E CB -0.198 29.498 29.700 -0.006 0.000 0.748 358 E HN 0.659 nan 8.360 nan 0.000 0.449 359 D N 0.396 120.788 120.400 -0.014 0.000 2.178 359 D HA -0.137 4.504 4.640 0.001 0.000 0.201 359 D C 1.989 178.282 176.300 -0.013 0.000 0.980 359 D CA 0.661 54.653 54.000 -0.014 0.000 0.842 359 D CB -0.090 40.695 40.800 -0.025 0.000 0.948 359 D HN 0.262 nan 8.370 nan 0.000 0.472 360 L N 0.146 121.362 121.223 -0.011 0.000 2.072 360 L HA -0.025 4.315 4.340 0.001 0.000 0.205 360 L C 2.515 179.390 176.870 0.010 0.000 1.079 360 L CA 1.306 56.146 54.840 0.000 0.000 0.752 360 L CB -0.790 41.270 42.059 0.001 0.000 0.906 360 L HN 0.108 nan 8.230 nan 0.000 0.436 361 G N 0.177 108.980 108.800 0.005 0.000 2.440 361 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 361 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 361 G C 1.685 176.585 174.900 -0.000 0.000 1.154 361 G CA 0.601 45.705 45.100 0.007 0.000 0.767 361 G HN 0.295 nan 8.290 nan 0.000 0.552 362 K N -0.495 119.900 120.400 -0.009 0.000 2.057 362 K HA -0.075 4.246 4.320 0.001 0.000 0.207 362 K C 2.615 179.191 176.600 -0.041 0.000 1.049 362 K CA 1.089 57.364 56.287 -0.020 0.000 0.931 362 K CB -0.390 32.104 32.500 -0.011 0.000 0.714 362 K HN 0.319 nan 8.250 nan 0.000 0.440 363 C N 0.330 119.605 119.300 -0.042 0.000 2.413 363 C HA -0.107 4.354 4.460 0.001 0.000 0.276 363 C C 2.774 177.667 174.990 -0.162 0.000 1.248 363 C CA 1.162 60.088 59.018 -0.152 0.000 1.742 363 C CB -1.345 26.355 27.740 -0.067 0.000 2.017 363 C HN 0.718 nan 8.230 nan 0.000 0.481 364 G N 0.235 109.051 108.800 0.027 0.000 2.446 364 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 364 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 364 G C 1.462 176.425 174.900 0.104 0.000 1.168 364 G CA 0.939 46.106 45.100 0.111 0.000 0.771 364 G HN 0.704 nan 8.290 nan 0.000 0.551 365 E N 0.064 120.281 120.200 0.028 0.000 2.058 365 E HA -0.112 4.238 4.350 0.001 0.000 0.194 365 E C 2.512 179.119 176.600 0.012 0.000 0.997 365 E CA 0.771 57.171 56.400 0.000 0.000 0.801 365 E CB -0.180 29.492 29.700 -0.046 0.000 0.746 365 E HN 0.491 nan 8.360 nan 0.000 0.450 366 I N 0.409 120.936 120.570 -0.072 0.000 2.099 366 I HA -0.316 3.854 4.170 0.001 0.000 0.239 366 I C 2.185 178.283 176.117 -0.031 0.000 1.066 366 I CA 1.357 62.573 61.300 -0.141 0.000 1.324 366 I CB -0.326 37.500 38.000 -0.290 0.000 1.037 366 I HN 0.096 nan 8.210 nan 0.000 0.401 367 Y N -0.347 120.029 120.300 0.127 0.000 2.207 367 Y HA -0.316 4.234 4.550 0.001 0.000 0.287 367 Y C 2.641 178.669 175.900 0.213 0.000 1.156 367 Y CA 1.908 60.110 58.100 0.170 0.000 1.182 367 Y CB -1.345 37.118 38.460 0.005 0.000 0.979 367 Y HN 0.318 nan 8.280 nan 0.000 0.521 368 H N 0.012 119.209 119.070 0.211 0.000 2.321 368 H HA -0.128 4.428 4.556 0.001 0.000 0.300 368 H C 2.105 177.506 175.328 0.122 0.000 1.087 368 H CA 1.747 57.896 56.048 0.168 0.000 1.319 368 H CB 0.114 29.952 29.762 0.126 0.000 1.379 368 H HN 0.191 nan 8.280 nan 0.000 0.501 369 K N 0.032 120.604 120.400 0.288 0.000 2.097 369 K HA -0.162 4.158 4.320 0.001 0.000 0.206 369 K C 2.375 179.030 176.600 0.093 0.000 1.049 369 K CA 1.429 57.812 56.287 0.161 0.000 0.933 369 K CB -0.087 32.441 32.500 0.047 0.000 0.717 369 K HN 0.368 nan 8.250 nan 0.000 0.442 370 M N 0.938 120.589 119.600 0.085 0.000 2.108 370 M HA -0.229 4.252 4.480 0.001 0.000 0.261 370 M C 1.833 178.110 176.300 -0.038 0.000 1.066 370 M CA 1.645 56.962 55.300 0.029 0.000 1.107 370 M CB -0.075 32.585 32.600 0.100 0.000 1.356 370 M HN 0.167 nan 8.290 nan 0.000 0.406 371 L N -0.634 120.571 121.223 -0.030 0.000 1.994 371 L HA -0.224 4.116 4.340 0.001 0.000 0.208 371 L C 2.396 179.078 176.870 -0.313 0.000 1.071 371 L CA 1.188 55.867 54.840 -0.270 0.000 0.745 371 L CB -0.869 40.948 42.059 -0.403 0.000 0.892 371 L HN 0.188 nan 8.230 nan 0.000 0.431 372 V N 0.245 120.113 119.914 -0.076 0.000 2.252 372 V HA -0.325 3.796 4.120 0.001 0.000 0.249 372 V C 2.258 178.365 176.094 0.021 0.000 1.056 372 V CA 2.102 64.465 62.300 0.105 0.000 1.022 372 V CB -0.820 31.147 31.823 0.240 0.000 0.641 372 V HN 0.499 nan 8.190 nan 0.000 0.445 373 N N 0.088 118.782 118.700 -0.010 0.000 2.094 373 N HA -0.145 4.595 4.740 0.001 0.000 0.191 373 N C 1.741 177.198 175.510 -0.088 0.000 1.023 373 N CA 1.437 54.461 53.050 -0.042 0.000 0.857 373 N CB -0.474 37.980 38.487 -0.055 0.000 1.013 373 N HN 0.415 nan 8.380 nan 0.000 0.426 374 L N -0.008 121.127 121.223 -0.147 0.000 2.109 374 L HA 0.014 4.354 4.340 0.001 0.000 0.207 374 L C 1.641 178.427 176.870 -0.140 0.000 1.086 374 L CA 0.697 55.411 54.840 -0.210 0.000 0.760 374 L CB -0.039 41.837 42.059 -0.306 0.000 0.910 374 L HN 0.108 nan 8.230 nan 0.000 0.437 375 L N -1.525 119.629 121.223 -0.115 0.000 2.640 375 L HA 0.211 4.551 4.340 0.001 0.000 0.230 375 L C -0.279 176.613 176.870 0.038 0.000 1.123 375 L CA -0.064 54.748 54.840 -0.047 0.000 0.900 375 L CB 0.112 42.108 42.059 -0.104 0.000 1.146 375 L HN 0.185 nan 8.230 nan 0.000 0.484 376 D N 0.000 120.418 120.400 0.030 0.000 6.856 376 D HA 0.000 4.640 4.640 0.001 0.000 0.175 376 D CA 0.000 54.032 54.000 0.053 0.000 0.868 376 D CB 0.000 40.855 40.800 0.091 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683