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 3h0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLWKKSLSEL RELLKRGEVS PKEVVESFYD RYNQTEEKVK AYITPLYGKA DATA SEQUENCE LKQAESLKER ELPLFGIPIA VKDNILVEGE KTTCASKILE NFVAPYDATV DATA SEQUENCE IERLKKAGAL IVGKTNLDEF AMGSSTEYSA FFPTKNPWDL ERVPGGSSGG DATA SEQUENCE SAASVAVLSA PVSLGSDTGG SIRQPASFCG VIGIKPTYGR VSRYGLVAFA DATA SEQUENCE SSLDQIGVFG RRTEDVALVL EVISGWDEKD STSAKVPVPE WSEEVKKEVK DATA SEQUENCE GLKIGLPKEF FEYELQPQVK EAFENFIKEL EKEGFEIKEV SLPHVKYSIP DATA SEQUENCE TYYIIAPSEA SSNLARYDGV RYGYRAKEYK DIFEMYARTR DEGFGPEVKR DATA SEQUENCE RIMLGTFALS AGYYDAYYLK AQKVRRLITN DFLKAFEEVD VIASPTTPTL DATA SEQUENCE PFKFGERLEN PIEMYLSDIL TVPANLAGLP AISIPIAWKD GLPVGGQLIG DATA SEQUENCE KHWDETTLLQ ISYLWEQKFK HYEKIPLT 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 0.000 176.014 176.300 -0.476 0.000 1.140 1 M CA 0.000 55.042 55.300 -0.430 0.000 0.988 1 M CB 0.000 32.223 32.600 -0.628 0.000 1.302 2 L N 0.051 121.056 121.223 -0.363 0.000 2.659 2 L HA -0.326 4.016 4.340 0.002 0.000 0.453 2 L C 1.034 177.703 176.870 -0.335 0.000 2.467 2 L CA 3.031 57.724 54.840 -0.244 0.000 2.883 2 L CB -1.664 40.312 42.059 -0.138 0.000 1.957 2 L HN 0.701 nan 8.230 nan 0.000 0.821 3 W N 0.364 121.349 121.300 -0.525 0.000 2.525 3 W HA -0.017 4.645 4.660 0.002 0.000 0.259 3 W C 1.688 178.048 176.519 -0.265 0.000 1.253 3 W CA 1.033 57.796 57.345 -0.969 0.000 1.262 3 W CB -0.661 28.236 29.460 -0.938 0.000 1.122 3 W HN 0.454 nan 8.180 nan 0.000 0.607 4 K N 1.345 121.364 120.400 -0.636 0.000 2.487 4 K HA 0.027 4.348 4.320 0.002 0.000 0.192 4 K C 0.510 177.030 176.600 -0.134 0.000 1.027 4 K CA 0.340 56.336 56.287 -0.484 0.000 1.054 4 K CB 0.089 32.105 32.500 -0.806 0.000 0.824 4 K HN -0.078 nan 8.250 nan 0.000 0.510 5 K N 0.927 121.291 120.400 -0.060 0.000 2.110 5 K HA 0.114 4.436 4.320 0.002 0.000 0.263 5 K C 0.079 176.763 176.600 0.141 0.000 0.975 5 K CA -0.436 55.867 56.287 0.028 0.000 0.895 5 K CB 1.758 34.263 32.500 0.008 0.000 1.060 5 K HN 0.047 nan 8.250 nan 0.000 0.448 6 S N 1.495 117.255 115.700 0.100 0.000 2.655 6 S HA 0.169 4.640 4.470 0.002 0.000 0.265 6 S C 1.371 176.050 174.600 0.131 0.000 1.240 6 S CA -0.672 57.597 58.200 0.115 0.000 0.986 6 S CB 0.345 63.567 63.200 0.036 0.000 0.985 6 S HN 0.572 nan 8.310 nan 0.000 0.562 7 L N 0.831 122.130 121.223 0.127 0.000 2.275 7 L HA -0.054 4.287 4.340 0.002 0.000 0.215 7 L C 2.638 179.569 176.870 0.103 0.000 1.119 7 L CA 0.848 55.763 54.840 0.125 0.000 0.790 7 L CB -0.934 41.193 42.059 0.113 0.000 0.919 7 L HN 0.710 nan 8.230 nan 0.000 0.443 8 S N -0.034 115.713 115.700 0.079 0.000 2.357 8 S HA -0.133 4.339 4.470 0.002 0.000 0.221 8 S C 1.795 176.432 174.600 0.062 0.000 1.031 8 S CA 1.003 59.241 58.200 0.063 0.000 0.982 8 S CB -0.084 63.143 63.200 0.045 0.000 0.853 8 S HN 0.456 nan 8.310 nan 0.000 0.458 9 E N 0.882 121.116 120.200 0.058 0.000 2.077 9 E HA -0.090 4.262 4.350 0.002 0.000 0.193 9 E C 1.827 178.471 176.600 0.073 0.000 0.989 9 E CA 0.786 57.217 56.400 0.052 0.000 0.800 9 E CB -0.184 29.539 29.700 0.038 0.000 0.746 9 E HN 0.179 nan 8.360 nan 0.000 0.452 10 L N 0.712 121.997 121.223 0.104 0.000 2.056 10 L HA -0.110 4.232 4.340 0.002 0.000 0.207 10 L C 2.376 179.328 176.870 0.138 0.000 1.078 10 L CA 1.547 56.467 54.840 0.134 0.000 0.749 10 L CB -0.614 41.557 42.059 0.186 0.000 0.901 10 L HN 0.005 nan 8.230 nan 0.000 0.433 11 R N -0.249 120.327 120.500 0.126 0.000 2.073 11 R HA -0.210 4.132 4.340 0.002 0.000 0.234 11 R C 2.273 178.626 176.300 0.089 0.000 1.134 11 R CA 1.770 57.945 56.100 0.125 0.000 0.952 11 R CB -0.219 30.143 30.300 0.104 0.000 0.850 11 R HN 0.410 nan 8.270 nan 0.000 0.433 12 E N -0.057 120.182 120.200 0.066 0.000 2.085 12 E HA -0.221 4.130 4.350 0.002 0.000 0.194 12 E C 1.807 178.434 176.600 0.046 0.000 0.994 12 E CA 1.373 57.799 56.400 0.044 0.000 0.801 12 E CB 0.004 29.725 29.700 0.036 0.000 0.743 12 E HN 0.237 nan 8.360 nan 0.000 0.453 13 L N 0.326 121.586 121.223 0.062 0.000 2.131 13 L HA -0.154 4.187 4.340 0.002 0.000 0.210 13 L C 2.196 179.118 176.870 0.087 0.000 1.092 13 L CA 1.320 56.200 54.840 0.066 0.000 0.759 13 L CB -0.390 41.711 42.059 0.071 0.000 0.903 13 L HN 0.233 nan 8.230 nan 0.000 0.435 14 L N -1.279 120.018 121.223 0.124 0.000 2.162 14 L HA -0.112 4.229 4.340 0.002 0.000 0.205 14 L C 2.479 179.379 176.870 0.049 0.000 1.086 14 L CA 0.732 55.685 54.840 0.189 0.000 0.778 14 L CB -0.309 41.981 42.059 0.384 0.000 0.928 14 L HN 0.194 nan 8.230 nan 0.000 0.446 15 K N 0.585 120.979 120.400 -0.010 0.000 2.148 15 K HA -0.099 4.222 4.320 0.002 0.000 0.204 15 K C 1.525 178.085 176.600 -0.067 0.000 1.050 15 K CA 1.123 57.351 56.287 -0.099 0.000 0.942 15 K CB 0.195 32.660 32.500 -0.058 0.000 0.724 15 K HN 0.186 nan 8.250 nan 0.000 0.446 16 R N -0.821 119.669 120.500 -0.017 0.000 2.515 16 R HA 0.138 4.479 4.340 0.002 0.000 0.294 16 R C 0.717 177.022 176.300 0.008 0.000 1.021 16 R CA 0.422 56.518 56.100 -0.007 0.000 1.081 16 R CB 0.727 31.028 30.300 0.003 0.000 1.263 16 R HN 0.423 nan 8.270 nan 0.000 0.557 17 G N 1.433 110.243 108.800 0.018 0.000 2.205 17 G HA2 -0.399 3.563 3.960 0.002 0.000 0.269 17 G HA3 -0.399 3.563 3.960 0.002 0.000 0.269 17 G C 0.771 175.701 174.900 0.050 0.000 0.977 17 G CA 0.969 46.094 45.100 0.041 0.000 0.652 17 G HN 0.494 nan 8.290 nan 0.000 0.539 18 E N -1.018 119.208 120.200 0.044 0.000 2.219 18 E HA 0.164 4.515 4.350 0.002 0.000 0.198 18 E C 1.112 177.744 176.600 0.053 0.000 0.998 18 E CA 1.148 57.572 56.400 0.041 0.000 0.818 18 E CB 0.227 29.947 29.700 0.033 0.000 0.741 18 E HN 0.504 nan 8.360 nan 0.000 0.477 19 V N -0.202 119.758 119.914 0.077 0.000 3.078 19 V HA 0.341 4.462 4.120 0.002 0.000 0.311 19 V C -1.063 175.109 176.094 0.130 0.000 1.138 19 V CA -0.614 61.741 62.300 0.092 0.000 1.007 19 V CB 2.354 34.233 31.823 0.092 0.000 1.045 19 V HN 0.151 nan 8.190 nan 0.000 0.432 20 S N 4.287 120.060 115.700 0.122 0.000 2.621 20 S HA 0.651 5.122 4.470 0.002 0.000 0.302 20 S C -2.153 172.515 174.600 0.113 0.000 1.093 20 S CA -1.305 56.981 58.200 0.143 0.000 1.017 20 S CB 1.797 65.064 63.200 0.111 0.000 1.077 20 S HN 0.539 nan 8.310 nan 0.000 0.517 21 P HA -0.164 nan 4.420 nan 0.000 0.216 21 P C 1.315 178.631 177.300 0.027 0.000 1.154 21 P CA 1.436 64.507 63.100 -0.048 0.000 0.865 21 P CB 0.062 31.630 31.700 -0.220 0.000 0.789 22 K N 0.064 120.491 120.400 0.045 0.000 2.057 22 K HA -0.192 4.129 4.320 0.002 0.000 0.207 22 K C 1.956 178.618 176.600 0.103 0.000 1.049 22 K CA 1.526 57.855 56.287 0.071 0.000 0.931 22 K CB -0.203 32.334 32.500 0.062 0.000 0.714 22 K HN 0.125 nan 8.250 nan 0.000 0.440 23 E N 0.001 120.259 120.200 0.098 0.000 2.047 23 E HA -0.158 4.194 4.350 0.002 0.000 0.191 23 E C 2.013 178.696 176.600 0.137 0.000 0.987 23 E CA 1.391 57.851 56.400 0.101 0.000 0.799 23 E CB 0.001 29.750 29.700 0.082 0.000 0.752 23 E HN 0.096 nan 8.360 nan 0.000 0.449 24 V N 1.334 121.346 119.914 0.164 0.000 2.252 24 V HA -0.293 3.828 4.120 0.002 0.000 0.249 24 V C 2.447 178.775 176.094 0.389 0.000 1.056 24 V CA 1.760 64.217 62.300 0.262 0.000 1.022 24 V CB -0.752 31.230 31.823 0.266 0.000 0.641 24 V HN 0.129 nan 8.190 nan 0.000 0.445 25 V N -0.284 119.810 119.914 0.300 0.000 2.332 25 V HA -0.318 3.804 4.120 0.002 0.000 0.248 25 V C 2.435 178.750 176.094 0.370 0.000 1.055 25 V CA 2.295 64.796 62.300 0.335 0.000 1.038 25 V CB -0.794 31.153 31.823 0.206 0.000 0.651 25 V HN 0.595 nan 8.190 nan 0.000 0.450 26 E N -0.108 120.254 120.200 0.270 0.000 2.085 26 E HA -0.230 4.121 4.350 0.002 0.000 0.194 26 E C 2.463 179.169 176.600 0.176 0.000 0.994 26 E CA 1.583 58.114 56.400 0.218 0.000 0.801 26 E CB -0.263 29.509 29.700 0.121 0.000 0.743 26 E HN 0.532 nan 8.360 nan 0.000 0.453 27 S N -0.283 115.513 115.700 0.160 0.000 2.353 27 S HA -0.168 4.303 4.470 0.002 0.000 0.222 27 S C 1.680 176.322 174.600 0.069 0.000 1.035 27 S CA 1.206 59.467 58.200 0.101 0.000 1.025 27 S CB -0.270 62.929 63.200 -0.002 0.000 0.902 27 S HN 0.209 nan 8.310 nan 0.000 0.440 28 F N 0.256 120.334 119.950 0.214 0.000 2.234 28 F HA 0.041 4.570 4.527 0.002 0.000 0.299 28 F C 2.228 177.989 175.800 -0.065 0.000 1.087 28 F CA 0.916 59.002 58.000 0.144 0.000 1.340 28 F CB -0.737 38.429 39.000 0.276 0.000 1.031 28 F HN 0.288 nan 8.300 nan 0.000 0.500 29 Y N 1.542 121.757 120.300 -0.142 0.000 2.128 29 Y HA -0.256 4.295 4.550 0.002 0.000 0.284 29 Y C 2.123 177.837 175.900 -0.310 0.000 1.154 29 Y CA 1.519 59.270 58.100 -0.582 0.000 1.149 29 Y CB -0.910 37.377 38.460 -0.288 0.000 0.976 29 Y HN 0.030 nan 8.280 nan 0.000 0.505 30 D N -0.543 119.844 120.400 -0.022 0.000 2.084 30 D HA -0.173 4.469 4.640 0.002 0.000 0.194 30 D C 2.319 178.499 176.300 -0.201 0.000 0.990 30 D CA 1.455 55.383 54.000 -0.120 0.000 0.826 30 D CB -0.337 40.416 40.800 -0.078 0.000 0.971 30 D HN 0.094 nan 8.370 nan 0.000 0.453 31 R N 0.099 120.391 120.500 -0.348 0.000 2.105 31 R HA -0.189 4.152 4.340 0.002 0.000 0.239 31 R C 2.186 178.294 176.300 -0.320 0.000 1.135 31 R CA 1.117 56.851 56.100 -0.609 0.000 0.967 31 R CB -1.187 28.366 30.300 -1.245 0.000 0.861 31 R HN 0.334 nan 8.270 nan 0.000 0.442 32 Y N 0.619 120.746 120.300 -0.288 0.000 2.097 32 Y HA -0.212 4.340 4.550 0.002 0.000 0.282 32 Y C 1.548 177.344 175.900 -0.174 0.000 1.152 32 Y CA 2.457 60.422 58.100 -0.224 0.000 1.136 32 Y CB -0.705 37.465 38.460 -0.484 0.000 0.975 32 Y HN 0.224 nan 8.280 nan 0.000 0.498 33 N N -0.178 118.326 118.700 -0.328 0.000 2.223 33 N HA -0.182 4.559 4.740 0.002 0.000 0.185 33 N C 1.717 177.039 175.510 -0.313 0.000 1.016 33 N CA 1.406 54.235 53.050 -0.369 0.000 0.863 33 N CB -0.146 38.224 38.487 -0.194 0.000 0.983 33 N HN 0.565 nan 8.380 nan 0.000 0.429 34 Q N -0.601 119.038 119.800 -0.268 0.000 2.096 34 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 34 Q C 1.834 177.695 176.000 -0.231 0.000 0.982 34 Q CA 1.900 57.566 55.803 -0.228 0.000 0.850 34 Q CB -0.201 28.396 28.738 -0.235 0.000 0.901 34 Q HN 0.593 nan 8.270 nan 0.000 0.422 35 T N -2.561 111.833 114.554 -0.268 0.000 3.042 35 T HA 0.032 4.384 4.350 0.002 0.000 0.245 35 T C 1.642 176.221 174.700 -0.202 0.000 1.029 35 T CA 0.478 62.453 62.100 -0.208 0.000 1.120 35 T CB 0.010 68.776 68.868 -0.170 0.000 0.917 35 T HN 0.030 nan 8.240 nan 0.000 0.467 36 E N 2.043 122.045 120.200 -0.330 0.000 2.118 36 E HA -0.181 4.171 4.350 0.002 0.000 0.195 36 E C 2.089 178.572 176.600 -0.194 0.000 0.992 36 E CA 1.478 57.703 56.400 -0.292 0.000 0.804 36 E CB -0.322 28.956 29.700 -0.703 0.000 0.741 36 E HN 0.731 nan 8.360 nan 0.000 0.458 37 E N -0.186 119.884 120.200 -0.217 0.000 2.153 37 E HA -0.233 4.119 4.350 0.002 0.000 0.194 37 E C 1.635 178.161 176.600 -0.124 0.000 0.988 37 E CA 1.187 57.488 56.400 -0.166 0.000 0.811 37 E CB 0.090 29.697 29.700 -0.155 0.000 0.746 37 E HN 0.173 nan 8.360 nan 0.000 0.466 38 K N -0.422 119.914 120.400 -0.108 0.000 2.044 38 K HA -0.025 4.297 4.320 0.002 0.000 0.204 38 K C 2.134 178.710 176.600 -0.040 0.000 1.045 38 K CA 1.058 57.300 56.287 -0.075 0.000 0.951 38 K CB 0.209 32.665 32.500 -0.073 0.000 0.738 38 K HN -0.021 nan 8.250 nan 0.000 0.443 39 V N 1.048 120.947 119.914 -0.026 0.000 2.283 39 V HA -0.126 3.996 4.120 0.002 0.000 0.243 39 V C 0.415 176.562 176.094 0.087 0.000 1.039 39 V CA 0.967 63.288 62.300 0.034 0.000 1.016 39 V CB -0.593 31.256 31.823 0.044 0.000 0.650 39 V HN 0.395 nan 8.190 nan 0.000 0.449 40 K N -0.611 119.843 120.400 0.089 0.000 3.239 40 K HA -0.220 4.102 4.320 0.002 0.000 0.270 40 K C 0.912 177.704 176.600 0.319 0.000 1.049 40 K CA 0.294 56.682 56.287 0.169 0.000 0.769 40 K CB -1.620 30.945 32.500 0.108 0.000 1.305 40 K HN 0.546 nan 8.250 nan 0.000 0.469 41 A N -0.148 122.857 122.820 0.309 0.000 1.968 41 A HA -0.030 4.292 4.320 0.002 0.000 0.217 41 A C 0.418 178.092 177.584 0.149 0.000 1.169 41 A CA 1.066 53.219 52.037 0.192 0.000 0.638 41 A CB -0.018 19.053 19.000 0.118 0.000 0.812 41 A HN 0.386 nan 8.150 nan 0.000 0.446 42 Y N -1.619 118.847 120.300 0.277 0.000 2.420 42 Y HA 0.531 5.082 4.550 0.003 0.000 0.334 42 Y C 1.056 177.159 175.900 0.338 0.000 1.094 42 Y CA -0.735 57.503 58.100 0.231 0.000 1.126 42 Y CB 1.172 39.733 38.460 0.169 0.000 1.217 42 Y HN -0.012 nan 8.280 nan 0.000 0.462 43 I N 0.209 120.997 120.570 0.363 0.000 2.556 43 I HA -0.002 4.169 4.170 0.002 0.000 0.251 43 I C -0.029 176.234 176.117 0.243 0.000 1.105 43 I CA 0.924 62.415 61.300 0.319 0.000 1.436 43 I CB 0.313 38.417 38.000 0.173 0.000 1.139 43 I HN 0.527 nan 8.210 nan 0.000 0.438 44 T N 3.228 117.898 114.554 0.193 0.000 2.963 44 T HA 0.328 4.679 4.350 0.002 0.000 0.328 44 T C -2.632 172.105 174.700 0.062 0.000 1.048 44 T CA -1.229 60.929 62.100 0.097 0.000 1.033 44 T CB 1.540 70.433 68.868 0.041 0.000 1.010 44 T HN -0.110 nan 8.240 nan 0.000 0.469 45 P HA 0.362 nan 4.420 nan 0.000 0.280 45 P C -0.187 176.932 177.300 -0.301 0.000 1.244 45 P CA -0.521 62.377 63.100 -0.336 0.000 0.784 45 P CB 0.947 32.402 31.700 -0.409 0.000 0.913 46 L N 1.993 122.947 121.223 -0.449 0.000 3.289 46 L HA 0.282 4.623 4.340 0.002 0.000 0.291 46 L C 1.229 177.858 176.870 -0.402 0.000 1.279 46 L CA -0.266 54.381 54.840 -0.323 0.000 1.025 46 L CB -0.412 41.511 42.059 -0.226 0.000 1.413 46 L HN 0.226 nan 8.230 nan 0.000 0.593 47 Y N 1.464 121.425 120.300 -0.565 0.000 2.165 47 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 47 Y C 2.593 178.241 175.900 -0.420 0.000 1.155 47 Y CA 1.805 59.481 58.100 -0.706 0.000 1.164 47 Y CB -0.372 37.112 38.460 -1.627 0.000 0.978 47 Y HN 0.315 nan 8.280 nan 0.000 0.513 48 G N -0.071 108.649 108.800 -0.134 0.000 2.491 48 G HA2 -0.330 3.631 3.960 0.002 0.000 0.218 48 G HA3 -0.330 3.631 3.960 0.002 0.000 0.218 48 G C 1.677 176.583 174.900 0.010 0.000 1.180 48 G CA 1.228 46.360 45.100 0.052 0.000 0.774 48 G HN 0.313 nan 8.290 nan 0.000 0.562 49 K N 0.559 120.930 120.400 -0.049 0.000 2.155 49 K HA 0.123 4.444 4.320 0.002 0.000 0.203 49 K C 2.790 179.360 176.600 -0.050 0.000 1.052 49 K CA 1.019 57.279 56.287 -0.046 0.000 0.948 49 K CB -0.231 32.230 32.500 -0.066 0.000 0.728 49 K HN 0.229 nan 8.250 nan 0.000 0.448 50 A N 1.088 123.858 122.820 -0.082 0.000 1.930 50 A HA -0.113 4.208 4.320 0.002 0.000 0.217 50 A C 1.943 179.517 177.584 -0.017 0.000 1.175 50 A CA 0.924 52.917 52.037 -0.074 0.000 0.627 50 A CB -0.404 18.519 19.000 -0.128 0.000 0.815 50 A HN 0.219 nan 8.150 nan 0.000 0.443 51 L N 0.171 121.410 121.223 0.026 0.000 1.990 51 L HA -0.237 4.104 4.340 0.002 0.000 0.213 51 L C 2.449 179.342 176.870 0.038 0.000 1.072 51 L CA 2.229 57.110 54.840 0.068 0.000 0.755 51 L CB -0.583 41.550 42.059 0.123 0.000 0.889 51 L HN 0.346 nan 8.230 nan 0.000 0.432 52 K N -0.996 119.419 120.400 0.025 0.000 2.097 52 K HA -0.171 4.151 4.320 0.002 0.000 0.205 52 K C 2.083 178.685 176.600 0.003 0.000 1.050 52 K CA 1.254 57.550 56.287 0.016 0.000 0.938 52 K CB -0.192 32.315 32.500 0.012 0.000 0.718 52 K HN 0.460 nan 8.250 nan 0.000 0.442 53 Q N 0.104 119.897 119.800 -0.011 0.000 2.224 53 Q HA -0.080 4.261 4.340 0.002 0.000 0.203 53 Q C 2.067 178.050 176.000 -0.029 0.000 0.970 53 Q CA 1.100 56.890 55.803 -0.022 0.000 0.865 53 Q CB -0.075 28.640 28.738 -0.037 0.000 0.922 53 Q HN 0.317 nan 8.270 nan 0.000 0.445 54 A N 1.235 124.038 122.820 -0.028 0.000 1.930 54 A HA -0.217 4.105 4.320 0.002 0.000 0.217 54 A C 1.768 179.340 177.584 -0.019 0.000 1.175 54 A CA 1.270 53.281 52.037 -0.045 0.000 0.627 54 A CB -0.292 18.693 19.000 -0.024 0.000 0.815 54 A HN 0.315 nan 8.150 nan 0.000 0.443 55 E N 0.163 120.367 120.200 0.006 0.000 2.118 55 E HA -0.164 4.188 4.350 0.002 0.000 0.195 55 E C 2.101 178.718 176.600 0.028 0.000 0.992 55 E CA 1.572 57.985 56.400 0.023 0.000 0.804 55 E CB -0.128 29.587 29.700 0.025 0.000 0.741 55 E HN 0.783 nan 8.360 nan 0.000 0.458 56 S N -0.076 115.636 115.700 0.019 0.000 2.575 56 S HA 0.077 4.549 4.470 0.002 0.000 0.215 56 S C 0.734 175.358 174.600 0.039 0.000 0.966 56 S CA -0.303 57.914 58.200 0.029 0.000 0.911 56 S CB 0.082 63.294 63.200 0.020 0.000 0.780 56 S HN 0.086 nan 8.310 nan 0.000 0.514 57 L N 1.865 123.101 121.223 0.021 0.000 2.315 57 L HA 0.361 4.703 4.340 0.002 0.000 0.283 57 L C 0.766 177.740 176.870 0.173 0.000 1.089 57 L CA -0.050 54.806 54.840 0.025 0.000 0.833 57 L CB 0.807 42.778 42.059 -0.148 0.000 1.170 57 L HN 0.250 nan 8.230 nan 0.000 0.442 58 K N 2.000 122.564 120.400 0.274 0.000 2.493 58 K HA 0.112 4.434 4.320 0.002 0.000 0.201 58 K C 0.119 176.890 176.600 0.285 0.000 1.355 58 K CA -0.262 56.207 56.287 0.304 0.000 0.953 58 K CB 0.575 33.163 32.500 0.148 0.000 1.316 58 K HN 0.469 nan 8.250 nan 0.000 0.522 59 E N 2.384 122.723 120.200 0.232 0.000 2.238 59 E HA -0.005 4.346 4.350 0.002 0.000 0.264 59 E C 0.213 176.762 176.600 -0.085 0.000 1.136 59 E CA -0.006 56.437 56.400 0.071 0.000 0.929 59 E CB 0.488 30.231 29.700 0.072 0.000 1.010 59 E HN 0.143 nan 8.360 nan 0.000 0.440 60 R N 2.947 123.140 120.500 -0.513 0.000 2.193 60 R HA -0.068 4.273 4.340 0.002 0.000 0.213 60 R C 1.635 177.635 176.300 -0.499 0.000 1.055 60 R CA 0.632 56.018 56.100 -1.189 0.000 0.995 60 R CB 0.144 29.892 30.300 -0.920 0.000 0.893 60 R HN 0.511 nan 8.270 nan 0.000 0.459 61 E N 0.485 120.559 120.200 -0.210 0.000 2.511 61 E HA -0.045 4.307 4.350 0.002 0.000 0.196 61 E C -0.399 176.203 176.600 0.003 0.000 1.066 61 E CA -0.145 56.205 56.400 -0.083 0.000 0.871 61 E CB 0.292 29.959 29.700 -0.056 0.000 0.863 61 E HN -0.012 nan 8.360 nan 0.000 0.520 62 L N 1.253 122.514 121.223 0.062 0.000 2.559 62 L HA -0.013 4.329 4.340 0.002 0.000 0.274 62 L C -1.622 175.333 176.870 0.141 0.000 1.205 62 L CA -0.924 53.993 54.840 0.128 0.000 0.907 62 L CB 0.464 42.647 42.059 0.208 0.000 1.153 62 L HN -0.050 nan 8.230 nan 0.000 0.490 63 P HA -0.137 nan 4.420 nan 0.000 0.217 63 P C 0.874 178.244 177.300 0.116 0.000 1.148 63 P CA 1.329 64.486 63.100 0.094 0.000 0.828 63 P CB 0.176 31.921 31.700 0.074 0.000 0.783 64 L N -2.893 118.405 121.223 0.126 0.000 3.141 64 L HA 0.245 4.586 4.340 0.002 0.000 0.267 64 L C 1.352 178.304 176.870 0.137 0.000 1.281 64 L CA -0.475 54.435 54.840 0.116 0.000 1.037 64 L CB -0.411 41.693 42.059 0.074 0.000 1.407 64 L HN -0.147 nan 8.230 nan 0.000 0.566 65 F N 1.897 121.871 119.950 0.041 0.000 2.100 65 F HA -0.352 4.176 4.527 0.002 0.000 0.293 65 F C 1.864 177.691 175.800 0.046 0.000 1.137 65 F CA 2.341 60.365 58.000 0.040 0.000 1.252 65 F CB -0.399 38.625 39.000 0.041 0.000 0.934 65 F HN 0.146 nan 8.300 nan 0.000 0.524 66 G N 0.278 108.974 108.800 -0.173 0.000 3.393 66 G HA2 0.234 4.195 3.960 0.002 0.000 0.255 66 G HA3 0.234 4.195 3.960 0.002 0.000 0.255 66 G C 0.086 174.936 174.900 -0.083 0.000 1.097 66 G CA -0.180 44.730 45.100 -0.317 0.000 0.780 66 G HN 0.218 nan 8.290 nan 0.000 0.540 67 I N 1.883 122.436 120.570 -0.029 0.000 2.452 67 I HA 0.226 4.397 4.170 0.002 0.000 0.287 67 I C -2.358 173.719 176.117 -0.067 0.000 1.079 67 I CA -2.822 58.474 61.300 -0.008 0.000 1.387 67 I CB 0.719 38.731 38.000 0.020 0.000 1.404 67 I HN -0.124 nan 8.210 nan 0.000 0.522 68 P HA 0.326 nan 4.420 nan 0.000 0.271 68 P C -0.544 176.645 177.300 -0.186 0.000 1.216 68 P CA -0.162 62.830 63.100 -0.181 0.000 0.776 68 P CB 0.980 32.506 31.700 -0.290 0.000 0.881 69 I N 1.267 121.751 120.570 -0.142 0.000 2.610 69 I HA 0.609 4.780 4.170 0.002 0.000 0.289 69 I C -1.085 174.984 176.117 -0.079 0.000 1.163 69 I CA -0.822 60.425 61.300 -0.089 0.000 1.044 69 I CB 1.609 39.584 38.000 -0.042 0.000 1.251 69 I HN 0.359 nan 8.210 nan 0.000 0.424 70 A N 6.146 128.935 122.820 -0.052 0.000 2.322 70 A HA 0.801 5.122 4.320 0.002 0.000 0.269 70 A C -0.934 176.618 177.584 -0.054 0.000 1.094 70 A CA -0.368 51.635 52.037 -0.057 0.000 0.807 70 A CB 0.952 19.874 19.000 -0.130 0.000 1.047 70 A HN 0.652 nan 8.150 nan 0.000 0.487 71 V N 2.042 121.915 119.914 -0.068 0.000 2.686 71 V HA 0.282 4.403 4.120 0.002 0.000 0.306 71 V C 0.131 176.196 176.094 -0.049 0.000 1.065 71 V CA -0.874 61.407 62.300 -0.033 0.000 0.894 71 V CB 1.857 33.666 31.823 -0.024 0.000 1.004 71 V HN 1.024 nan 8.190 nan 0.000 0.424 72 K N 1.976 122.369 120.400 -0.012 0.000 2.436 72 K HA 0.041 4.363 4.320 0.002 0.000 0.275 72 K C 0.279 176.871 176.600 -0.013 0.000 0.999 72 K CA 0.001 56.280 56.287 -0.012 0.000 0.980 72 K CB 0.437 32.962 32.500 0.041 0.000 0.919 72 K HN 0.721 nan 8.250 nan 0.000 0.484 73 D N 2.069 122.454 120.400 -0.026 0.000 2.400 73 D HA -0.026 4.615 4.640 0.002 0.000 0.243 73 D C 0.225 176.510 176.300 -0.025 0.000 1.184 73 D CA 0.177 54.165 54.000 -0.019 0.000 0.853 73 D CB -0.102 40.690 40.800 -0.012 0.000 0.944 73 D HN 0.531 nan 8.370 nan 0.000 0.501 74 N N -0.335 118.361 118.700 -0.006 0.000 2.187 74 N HA 0.067 4.808 4.740 0.002 0.000 0.212 74 N C -0.231 175.299 175.510 0.032 0.000 1.152 74 N CA -0.190 52.870 53.050 0.018 0.000 0.872 74 N CB -0.012 38.506 38.487 0.051 0.000 1.025 74 N HN 0.078 nan 8.380 nan 0.000 0.514 75 I N 1.111 121.690 120.570 0.015 0.000 2.339 75 I HA 0.242 4.413 4.170 0.002 0.000 0.290 75 I C -0.396 175.702 176.117 -0.032 0.000 0.994 75 I CA -1.008 60.295 61.300 0.004 0.000 1.191 75 I CB 1.483 39.495 38.000 0.020 0.000 1.343 75 I HN -0.143 nan 8.210 nan 0.000 0.458 76 L N 7.586 128.757 121.223 -0.087 0.000 2.462 76 L HA 0.185 4.526 4.340 0.002 0.000 0.272 76 L C -0.228 176.555 176.870 -0.144 0.000 1.166 76 L CA 0.416 55.156 54.840 -0.167 0.000 0.880 76 L CB 0.609 42.410 42.059 -0.429 0.000 1.142 76 L HN 0.287 nan 8.230 nan 0.000 0.473 77 V N 3.517 123.363 119.914 -0.114 0.000 2.378 77 V HA 0.243 4.364 4.120 0.002 0.000 0.288 77 V C 0.253 176.283 176.094 -0.107 0.000 1.016 77 V CA -0.965 61.281 62.300 -0.090 0.000 0.840 77 V CB 1.391 33.175 31.823 -0.065 0.000 0.994 77 V HN 0.706 nan 8.190 nan 0.000 0.431 78 E N 3.208 123.353 120.200 -0.091 0.000 2.415 78 E HA 0.289 4.640 4.350 0.002 0.000 0.263 78 E C 1.278 177.833 176.600 -0.076 0.000 0.995 78 E CA 1.141 57.492 56.400 -0.082 0.000 0.915 78 E CB 0.596 30.280 29.700 -0.025 0.000 0.951 78 E HN 1.077 nan 8.360 nan 0.000 0.449 79 G N 3.852 112.594 108.800 -0.098 0.000 2.217 79 G HA2 -0.204 3.758 3.960 0.002 0.000 0.246 79 G HA3 -0.204 3.758 3.960 0.002 0.000 0.246 79 G C 0.024 174.867 174.900 -0.095 0.000 0.990 79 G CA 0.284 45.333 45.100 -0.086 0.000 0.627 79 G HN 0.558 nan 8.290 nan 0.000 0.522 80 E N 0.348 120.487 120.200 -0.102 0.000 2.263 80 E HA 0.497 4.848 4.350 0.002 0.000 0.264 80 E C 0.058 176.598 176.600 -0.101 0.000 0.923 80 E CA -0.936 55.412 56.400 -0.088 0.000 0.802 80 E CB 1.131 30.790 29.700 -0.067 0.000 1.228 80 E HN 0.316 nan 8.360 nan 0.000 0.417 81 K N 0.653 121.012 120.400 -0.068 0.000 2.484 81 K HA 0.105 4.426 4.320 0.002 0.000 0.280 81 K C -0.344 176.265 176.600 0.014 0.000 1.013 81 K CA 0.710 56.977 56.287 -0.033 0.000 1.029 81 K CB 0.256 32.757 32.500 0.002 0.000 0.902 81 K HN 0.232 nan 8.250 nan 0.000 0.481 82 T N 2.057 116.668 114.554 0.095 0.000 2.842 82 T HA 0.094 4.446 4.350 0.002 0.000 0.308 82 T C 1.040 175.838 174.700 0.162 0.000 1.041 82 T CA -0.675 61.502 62.100 0.128 0.000 0.964 82 T CB 1.122 70.074 68.868 0.140 0.000 0.972 82 T HN 0.733 nan 8.240 nan 0.000 0.460 83 T N -1.683 112.914 114.554 0.071 0.000 3.037 83 T HA 0.017 4.368 4.350 0.002 0.000 0.252 83 T C 1.535 176.112 174.700 -0.205 0.000 1.073 83 T CA 0.123 62.246 62.100 0.039 0.000 1.091 83 T CB -0.550 68.441 68.868 0.205 0.000 0.935 83 T HN 0.713 nan 8.240 nan 0.000 0.488 84 C N 1.827 120.987 119.300 -0.232 0.000 4.184 84 C HA -0.018 4.443 4.460 0.002 0.000 0.295 84 C C 1.733 176.415 174.990 -0.514 0.000 1.477 84 C CA 0.295 59.067 59.018 -0.410 0.000 2.037 84 C CB -3.018 24.268 27.740 -0.756 0.000 1.282 84 C HN 1.560 nan 8.230 nan 0.000 0.783 85 A N -1.103 121.493 122.820 -0.374 0.000 2.822 85 A HA -0.061 4.261 4.320 0.002 0.000 0.287 85 A C 0.463 177.523 177.584 -0.874 0.000 1.479 85 A CA 1.392 53.073 52.037 -0.593 0.000 0.779 85 A CB -1.494 17.234 19.000 -0.454 0.000 1.022 85 A HN 2.012 nan 8.150 nan 0.000 0.532 86 S N -1.250 114.028 115.700 -0.705 0.000 2.513 86 S HA 0.598 5.070 4.470 0.002 0.000 0.299 86 S C 1.259 175.686 174.600 -0.287 0.000 1.087 86 S CA -0.450 57.408 58.200 -0.570 0.000 1.012 86 S CB 0.883 63.675 63.200 -0.680 0.000 1.044 86 S HN 0.304 nan 8.310 nan 0.000 0.485 87 K N 2.982 123.248 120.400 -0.224 0.000 2.103 87 K HA -0.021 4.300 4.320 0.002 0.000 0.207 87 K C 1.605 178.111 176.600 -0.157 0.000 1.048 87 K CA 1.136 57.351 56.287 -0.121 0.000 0.930 87 K CB -0.352 31.985 32.500 -0.272 0.000 0.716 87 K HN 0.705 nan 8.250 nan 0.000 0.444 88 I N 0.312 120.769 120.570 -0.189 0.000 2.756 88 I HA -0.209 3.962 4.170 0.002 0.000 0.262 88 I C 0.913 177.071 176.117 0.069 0.000 1.225 88 I CA 0.665 61.919 61.300 -0.077 0.000 1.472 88 I CB 0.296 38.154 38.000 -0.236 0.000 1.094 88 I HN -0.015 nan 8.210 nan 0.000 0.454 89 L N 0.002 121.230 121.223 0.008 0.000 3.184 89 L HA 0.192 4.534 4.340 0.002 0.000 0.283 89 L C 0.429 177.401 176.870 0.171 0.000 1.218 89 L CA -0.072 54.816 54.840 0.080 0.000 1.028 89 L CB 0.199 42.202 42.059 -0.094 0.000 1.400 89 L HN 0.120 nan 8.230 nan 0.000 0.591 90 E N -0.951 119.364 120.200 0.191 0.000 2.384 90 E HA 0.161 4.512 4.350 0.002 0.000 0.266 90 E C 0.013 176.717 176.600 0.174 0.000 1.012 90 E CA -0.026 56.492 56.400 0.196 0.000 0.901 90 E CB 0.202 30.011 29.700 0.182 0.000 0.967 90 E HN 0.180 nan 8.360 nan 0.000 0.435 91 N N 0.274 119.049 118.700 0.126 0.000 2.984 91 N HA -0.232 4.510 4.740 0.002 0.000 0.227 91 N C -0.707 174.892 175.510 0.149 0.000 0.903 91 N CA 0.955 54.071 53.050 0.110 0.000 0.995 91 N CB -1.580 36.975 38.487 0.112 0.000 1.065 91 N HN 0.606 nan 8.380 nan 0.000 0.585 92 F N 3.166 123.152 119.950 0.060 0.000 2.466 92 F HA 0.377 4.906 4.527 0.003 0.000 0.363 92 F C 0.290 176.093 175.800 0.005 0.000 1.109 92 F CA -0.464 57.564 58.000 0.045 0.000 1.161 92 F CB 0.620 39.642 39.000 0.036 0.000 1.117 92 F HN -0.160 nan 8.300 nan 0.000 0.539 93 V N 7.410 126.938 119.914 -0.643 0.000 2.406 93 V HA 0.432 4.553 4.120 0.002 0.000 0.272 93 V C 0.503 176.040 176.094 -0.929 0.000 1.043 93 V CA -0.677 61.283 62.300 -0.568 0.000 0.915 93 V CB 0.626 32.269 31.823 -0.299 0.000 0.988 93 V HN 0.974 nan 8.190 nan 0.000 0.466 94 A N 7.987 130.428 122.820 -0.632 0.000 2.491 94 A HA 0.419 4.741 4.320 0.002 0.000 0.261 94 A C -1.527 175.885 177.584 -0.285 0.000 1.101 94 A CA -0.827 50.926 52.037 -0.473 0.000 0.772 94 A CB 0.059 18.910 19.000 -0.250 0.000 1.043 94 A HN 0.727 nan 8.150 nan 0.000 0.501 95 P HA 0.148 nan 4.420 nan 0.000 0.255 95 P C -0.679 176.744 177.300 0.204 0.000 1.248 95 P CA 0.762 63.890 63.100 0.047 0.000 0.807 95 P CB -0.203 31.584 31.700 0.145 0.000 1.150 96 Y N -3.695 116.617 120.300 0.020 0.000 2.641 96 Y HA 0.562 5.113 4.550 0.002 0.000 0.333 96 Y C -1.652 174.288 175.900 0.068 0.000 1.174 96 Y CA -1.702 56.435 58.100 0.062 0.000 1.057 96 Y CB 0.248 38.779 38.460 0.118 0.000 1.322 96 Y HN -0.369 nan 8.280 nan 0.000 0.457 97 D N 2.321 122.793 120.400 0.120 0.000 2.225 97 D HA 0.496 5.138 4.640 0.002 0.000 0.248 97 D C 0.101 176.500 176.300 0.165 0.000 1.096 97 D CA 0.038 54.055 54.000 0.029 0.000 0.863 97 D CB 1.950 42.788 40.800 0.062 0.000 1.156 97 D HN 0.960 nan 8.370 nan 0.000 0.450 98 A N 2.338 125.178 122.820 0.035 0.000 2.586 98 A HA -0.013 4.309 4.320 0.002 0.000 0.231 98 A C 1.553 179.269 177.584 0.220 0.000 1.055 98 A CA 0.282 52.419 52.037 0.166 0.000 0.756 98 A CB 0.103 19.139 19.000 0.060 0.000 0.988 98 A HN 0.603 nan 8.150 nan 0.000 0.509 99 T N 1.310 116.037 114.554 0.288 0.000 2.759 99 T HA -0.175 4.177 4.350 0.002 0.000 0.269 99 T C 1.958 176.712 174.700 0.090 0.000 1.042 99 T CA 2.027 64.219 62.100 0.154 0.000 1.140 99 T CB -0.705 68.226 68.868 0.105 0.000 0.864 99 T HN 1.043 nan 8.240 nan 0.000 0.455 100 V N 0.231 120.200 119.914 0.092 0.000 2.427 100 V HA -0.072 4.050 4.120 0.002 0.000 0.248 100 V C 2.263 178.390 176.094 0.055 0.000 1.051 100 V CA 1.186 63.528 62.300 0.069 0.000 1.048 100 V CB -0.882 30.983 31.823 0.069 0.000 0.666 100 V HN 0.336 nan 8.190 nan 0.000 0.456 101 I N 1.217 121.818 120.570 0.051 0.000 2.315 101 I HA -0.161 4.011 4.170 0.002 0.000 0.248 101 I C 2.718 178.854 176.117 0.032 0.000 1.117 101 I CA 2.113 63.431 61.300 0.031 0.000 1.404 101 I CB -1.205 36.804 38.000 0.015 0.000 1.071 101 I HN 0.612 nan 8.210 nan 0.000 0.419 102 E N 1.590 121.818 120.200 0.047 0.000 2.085 102 E HA -0.234 4.118 4.350 0.002 0.000 0.194 102 E C 2.321 178.940 176.600 0.031 0.000 0.994 102 E CA 1.390 57.813 56.400 0.039 0.000 0.801 102 E CB 0.010 29.736 29.700 0.045 0.000 0.743 102 E HN 0.414 nan 8.360 nan 0.000 0.453 103 R N 0.046 120.567 120.500 0.035 0.000 2.090 103 R HA -0.018 4.324 4.340 0.002 0.000 0.228 103 R C 2.642 178.965 176.300 0.038 0.000 1.110 103 R CA 1.012 57.133 56.100 0.035 0.000 0.973 103 R CB -0.230 30.094 30.300 0.041 0.000 0.869 103 R HN 0.290 nan 8.270 nan 0.000 0.440 104 L N 0.823 122.069 121.223 0.037 0.000 2.027 104 L HA -0.161 4.180 4.340 0.002 0.000 0.206 104 L C 2.433 179.316 176.870 0.022 0.000 1.074 104 L CA 1.433 56.292 54.840 0.032 0.000 0.745 104 L CB -0.336 41.738 42.059 0.025 0.000 0.898 104 L HN 0.123 nan 8.230 nan 0.000 0.433 105 K N 0.153 120.562 120.400 0.016 0.000 2.063 105 K HA -0.244 4.078 4.320 0.002 0.000 0.208 105 K C 2.171 178.782 176.600 0.019 0.000 1.048 105 K CA 1.409 57.702 56.287 0.009 0.000 0.928 105 K CB -0.087 32.417 32.500 0.007 0.000 0.713 105 K HN 0.125 nan 8.250 nan 0.000 0.442 106 K N 0.186 120.602 120.400 0.026 0.000 2.283 106 K HA -0.069 4.252 4.320 0.002 0.000 0.202 106 K C 1.328 177.955 176.600 0.044 0.000 1.048 106 K CA 0.991 57.297 56.287 0.032 0.000 0.948 106 K CB 0.103 32.620 32.500 0.028 0.000 0.742 106 K HN 0.104 nan 8.250 nan 0.000 0.458 107 A N -0.318 122.530 122.820 0.046 0.000 2.345 107 A HA 0.273 4.594 4.320 0.002 0.000 0.225 107 A C 1.133 178.763 177.584 0.076 0.000 1.243 107 A CA 0.615 52.689 52.037 0.063 0.000 0.875 107 A CB 0.011 19.048 19.000 0.061 0.000 0.929 107 A HN 0.453 nan 8.150 nan 0.000 0.502 108 G N -1.535 107.298 108.800 0.055 0.000 2.195 108 G HA2 0.055 4.017 3.960 0.002 0.000 0.246 108 G HA3 0.055 4.017 3.960 0.002 0.000 0.246 108 G C 0.632 175.514 174.900 -0.031 0.000 0.984 108 G CA 0.247 45.366 45.100 0.032 0.000 0.633 108 G HN 1.623 nan 8.290 nan 0.000 0.525 109 A N -0.196 122.619 122.820 -0.009 0.000 2.492 109 A HA 0.610 4.931 4.320 0.002 0.000 0.236 109 A C 0.393 177.941 177.584 -0.059 0.000 1.078 109 A CA 0.637 52.656 52.037 -0.030 0.000 0.773 109 A CB 0.237 19.231 19.000 -0.009 0.000 1.023 109 A HN 1.045 nan 8.150 nan 0.000 0.504 110 L N 2.084 123.261 121.223 -0.078 0.000 2.345 110 L HA 0.296 4.637 4.340 0.002 0.000 0.274 110 L C -1.008 175.795 176.870 -0.111 0.000 0.999 110 L CA -0.627 54.158 54.840 -0.092 0.000 0.849 110 L CB 1.260 43.260 42.059 -0.098 0.000 1.220 110 L HN 0.525 nan 8.230 nan 0.000 0.422 111 I N 3.864 124.372 120.570 -0.104 0.000 2.581 111 I HA -0.059 4.112 4.170 0.002 0.000 0.285 111 I C 1.054 177.051 176.117 -0.200 0.000 1.129 111 I CA 0.628 61.855 61.300 -0.122 0.000 1.397 111 I CB 0.937 38.884 38.000 -0.088 0.000 1.399 111 I HN 0.356 nan 8.210 nan 0.000 0.537 112 V N 5.323 125.073 119.914 -0.273 0.000 3.660 112 V HA 0.524 4.646 4.120 0.002 0.000 0.276 112 V C 0.923 176.625 176.094 -0.653 0.000 1.317 112 V CA 0.628 62.587 62.300 -0.569 0.000 1.097 112 V CB -0.716 30.693 31.823 -0.690 0.000 0.863 112 V HN 0.974 nan 8.190 nan 0.000 0.438 113 G N -0.067 108.608 108.800 -0.208 0.000 2.340 113 G HA2 0.366 4.328 3.960 0.002 0.000 0.298 113 G HA3 0.366 4.328 3.960 0.002 0.000 0.298 113 G C -1.889 173.088 174.900 0.130 0.000 1.498 113 G CA -0.838 44.280 45.100 0.031 0.000 0.847 113 G HN -0.133 nan 8.290 nan 0.000 0.594 114 K N 0.938 121.428 120.400 0.150 0.000 2.235 114 K HA 0.661 4.982 4.320 0.002 0.000 0.266 114 K C -0.208 176.399 176.600 0.013 0.000 0.980 114 K CA -0.511 55.800 56.287 0.040 0.000 0.849 114 K CB 1.680 34.198 32.500 0.030 0.000 1.098 114 K HN 0.444 nan 8.250 nan 0.000 0.445 115 T N 2.321 116.799 114.554 -0.126 0.000 2.909 115 T HA 0.166 4.517 4.350 0.002 0.000 0.286 115 T C 0.329 174.967 174.700 -0.103 0.000 1.002 115 T CA -0.413 61.539 62.100 -0.245 0.000 1.074 115 T CB 0.797 69.491 68.868 -0.290 0.000 0.984 115 T HN 0.400 nan 8.240 nan 0.000 0.495 116 N N 1.799 120.454 118.700 -0.075 0.000 2.444 116 N HA 0.555 5.296 4.740 0.002 0.000 0.255 116 N C -0.833 174.632 175.510 -0.075 0.000 1.255 116 N CA -0.298 52.713 53.050 -0.066 0.000 0.933 116 N CB 0.124 38.593 38.487 -0.030 0.000 1.143 116 N HN 0.619 nan 8.380 nan 0.000 0.453 117 L N -1.907 119.257 121.223 -0.098 0.000 2.671 117 L HA 0.611 4.953 4.340 0.002 0.000 0.259 117 L C -1.163 175.662 176.870 -0.076 0.000 1.021 117 L CA -1.234 53.568 54.840 -0.064 0.000 0.871 117 L CB 1.304 43.330 42.059 -0.055 0.000 1.472 117 L HN 0.216 nan 8.230 nan 0.000 0.410 118 D N 1.618 122.012 120.400 -0.009 0.000 2.443 118 D HA 0.018 4.659 4.640 0.002 0.000 0.239 118 D C -0.256 176.003 176.300 -0.069 0.000 1.136 118 D CA 0.336 54.353 54.000 0.027 0.000 0.879 118 D CB 1.269 42.139 40.800 0.117 0.000 1.195 118 D HN 0.620 nan 8.370 nan 0.000 0.443 119 E N 1.241 121.382 120.200 -0.097 0.000 2.417 119 E HA -0.102 4.250 4.350 0.002 0.000 0.261 119 E C -0.135 176.386 176.600 -0.131 0.000 1.000 119 E CA -0.200 56.069 56.400 -0.219 0.000 0.919 119 E CB 0.031 29.606 29.700 -0.208 0.000 0.955 119 E HN 0.289 nan 8.360 nan 0.000 0.455 120 F N 2.621 122.454 119.950 -0.196 0.000 3.069 120 F HA -0.355 4.173 4.527 0.002 0.000 0.285 120 F C 0.952 176.589 175.800 -0.271 0.000 0.827 120 F CA 1.135 59.002 58.000 -0.223 0.000 1.108 120 F CB -1.968 36.870 39.000 -0.270 0.000 1.252 120 F HN 0.724 nan 8.300 nan 0.000 0.483 121 A N -1.532 121.253 122.820 -0.058 0.000 2.945 121 A HA -0.249 4.072 4.320 0.002 0.000 0.251 121 A C 0.544 178.054 177.584 -0.123 0.000 1.355 121 A CA 1.282 53.308 52.037 -0.018 0.000 0.905 121 A CB -1.945 17.127 19.000 0.119 0.000 1.104 121 A HN 0.478 nan 8.150 nan 0.000 0.733 122 M N -0.115 119.352 119.600 -0.222 0.000 2.044 122 M HA 0.558 5.040 4.480 0.002 0.000 0.333 122 M C 0.548 176.847 176.300 -0.002 0.000 1.004 122 M CA 0.809 55.972 55.300 -0.228 0.000 0.954 122 M CB 1.560 33.903 32.600 -0.429 0.000 1.468 122 M HN 1.489 nan 8.290 nan 0.000 0.414 123 G N 0.589 109.486 108.800 0.162 0.000 2.353 123 G HA2 0.089 4.051 3.960 0.002 0.000 0.308 123 G HA3 0.089 4.051 3.960 0.002 0.000 0.308 123 G C -0.775 174.282 174.900 0.263 0.000 1.418 123 G CA -0.845 44.433 45.100 0.297 0.000 0.966 123 G HN 0.407 nan 8.290 nan 0.000 0.638 124 S N -0.486 115.386 115.700 0.286 0.000 2.754 124 S HA 0.449 4.920 4.470 0.002 0.000 0.247 124 S C 1.282 176.005 174.600 0.204 0.000 1.031 124 S CA 0.683 59.011 58.200 0.214 0.000 1.014 124 S CB 0.262 63.602 63.200 0.232 0.000 0.918 124 S HN 1.761 nan 8.310 nan 0.000 0.519 125 S N -0.942 114.861 115.700 0.172 0.000 2.551 125 S HA 0.108 4.579 4.470 0.002 0.000 0.276 125 S C 0.657 175.277 174.600 0.034 0.000 1.051 125 S CA 0.581 58.829 58.200 0.081 0.000 1.377 125 S CB 0.006 63.305 63.200 0.165 0.000 1.208 125 S HN 0.174 nan 8.310 nan 0.000 0.656 126 T N 1.789 116.390 114.554 0.078 0.000 7.013 126 T HA -0.212 4.139 4.350 0.002 0.000 0.288 126 T C 0.798 175.533 174.700 0.059 0.000 2.146 126 T CA 1.637 63.776 62.100 0.065 0.000 3.498 126 T CB -2.040 66.863 68.868 0.058 0.000 1.517 126 T HN 0.659 nan 8.240 nan 0.000 1.113 127 E N -0.059 120.156 120.200 0.024 0.000 2.267 127 E HA -0.112 4.239 4.350 0.002 0.000 0.197 127 E C 1.078 177.585 176.600 -0.154 0.000 0.998 127 E CA 1.223 57.599 56.400 -0.040 0.000 0.830 127 E CB -0.190 29.436 29.700 -0.124 0.000 0.751 127 E HN 0.693 nan 8.360 nan 0.000 0.491 128 Y N 0.560 120.875 120.300 0.024 0.000 2.471 128 Y HA 0.091 4.642 4.550 0.002 0.000 0.286 128 Y C 1.049 176.879 175.900 -0.118 0.000 1.188 128 Y CA -0.231 57.851 58.100 -0.030 0.000 1.286 128 Y CB 0.130 38.580 38.460 -0.017 0.000 1.072 128 Y HN -0.187 nan 8.280 nan 0.000 0.517 129 S N 0.792 116.471 115.700 -0.035 0.000 2.544 129 S HA 0.146 4.618 4.470 0.002 0.000 0.290 129 S C 1.514 175.943 174.600 -0.284 0.000 1.276 129 S CA 0.161 58.223 58.200 -0.230 0.000 1.075 129 S CB 0.684 63.723 63.200 -0.269 0.000 0.849 129 S HN 0.461 nan 8.310 nan 0.000 0.494 130 A N 4.940 127.440 122.820 -0.532 0.000 2.209 130 A HA 0.168 4.490 4.320 0.002 0.000 0.212 130 A C 1.047 178.441 177.584 -0.318 0.000 1.158 130 A CA 0.794 52.546 52.037 -0.474 0.000 0.742 130 A CB -0.445 18.191 19.000 -0.607 0.000 0.790 130 A HN 0.826 nan 8.150 nan 0.000 0.472 131 F N -1.296 118.548 119.950 -0.176 0.000 2.490 131 F HA 0.403 4.931 4.527 0.003 0.000 0.280 131 F C 0.375 176.215 175.800 0.066 0.000 1.030 131 F CA -0.605 57.316 58.000 -0.131 0.000 1.367 131 F CB -0.193 38.599 39.000 -0.346 0.000 1.131 131 F HN 0.233 nan 8.300 nan 0.000 0.632 132 F N -2.793 117.266 119.950 0.181 0.000 2.740 132 F HA 0.544 5.072 4.527 0.003 0.000 0.312 132 F C -3.388 172.461 175.800 0.082 0.000 1.121 132 F CA -2.704 55.357 58.000 0.101 0.000 0.977 132 F CB 0.319 39.376 39.000 0.094 0.000 1.265 132 F HN -0.353 nan 8.300 nan 0.000 0.443 133 P HA 0.188 nan 4.420 nan 0.000 0.276 133 P C -0.506 176.993 177.300 0.332 0.000 1.230 133 P CA 0.112 63.366 63.100 0.257 0.000 0.776 133 P CB 1.394 33.217 31.700 0.205 0.000 0.888 134 T N 3.601 118.335 114.554 0.299 0.000 2.909 134 T HA 0.269 4.620 4.350 0.002 0.000 0.289 134 T C 0.314 175.209 174.700 0.325 0.000 1.005 134 T CA -0.426 61.836 62.100 0.270 0.000 1.084 134 T CB 0.612 69.588 68.868 0.180 0.000 0.975 134 T HN 0.285 nan 8.240 nan 0.000 0.509 135 K N 2.379 122.938 120.400 0.266 0.000 2.203 135 K HA 0.334 4.655 4.320 0.002 0.000 0.251 135 K C -0.217 176.498 176.600 0.192 0.000 0.944 135 K CA -1.029 55.459 56.287 0.334 0.000 0.829 135 K CB 1.272 33.898 32.500 0.211 0.000 1.125 135 K HN 0.367 nan 8.250 nan 0.000 0.430 136 N N 3.854 122.658 118.700 0.173 0.000 2.431 136 N HA 0.022 4.763 4.740 0.002 0.000 0.265 136 N C -1.645 173.936 175.510 0.117 0.000 1.184 136 N CA -1.521 51.604 53.050 0.125 0.000 0.943 136 N CB 0.800 39.330 38.487 0.072 0.000 1.080 136 N HN 0.333 nan 8.380 nan 0.000 0.477 137 P HA -0.103 nan 4.420 nan 0.000 0.226 137 P C 0.535 177.734 177.300 -0.168 0.000 1.146 137 P CA 1.144 64.192 63.100 -0.087 0.000 0.773 137 P CB -0.009 31.582 31.700 -0.181 0.000 0.772 138 W N -0.101 121.274 121.300 0.124 0.000 3.114 138 W HA 0.177 4.839 4.660 0.003 0.000 0.279 138 W C 0.313 176.894 176.519 0.105 0.000 1.277 138 W CA 0.039 57.479 57.345 0.158 0.000 1.630 138 W CB 0.473 30.101 29.460 0.280 0.000 1.087 138 W HN -0.105 nan 8.180 nan 0.000 0.637 139 D N -0.351 120.195 120.400 0.243 0.000 2.300 139 D HA 0.036 4.677 4.640 0.002 0.000 0.218 139 D C 0.024 176.404 176.300 0.133 0.000 1.326 139 D CA -0.187 53.909 54.000 0.159 0.000 0.942 139 D CB 0.337 41.221 40.800 0.141 0.000 1.495 139 D HN -0.027 nan 8.370 nan 0.000 0.545 140 L N 2.322 123.613 121.223 0.112 0.000 2.622 140 L HA 0.113 4.454 4.340 0.002 0.000 0.233 140 L C 1.818 178.801 176.870 0.189 0.000 1.156 140 L CA 0.558 55.477 54.840 0.131 0.000 0.866 140 L CB -0.053 42.040 42.059 0.057 0.000 0.980 140 L HN 0.369 nan 8.230 nan 0.000 0.448 141 E N 0.457 120.763 120.200 0.176 0.000 2.481 141 E HA 0.058 4.410 4.350 0.002 0.000 0.195 141 E C 0.378 177.173 176.600 0.324 0.000 1.047 141 E CA 0.158 56.697 56.400 0.232 0.000 0.867 141 E CB 0.328 30.109 29.700 0.134 0.000 0.858 141 E HN 0.486 nan 8.360 nan 0.000 0.513 142 R N 1.008 121.627 120.500 0.198 0.000 2.732 142 R HA 0.322 4.664 4.340 0.002 0.000 0.278 142 R C 0.031 176.138 176.300 -0.322 0.000 0.976 142 R CA -0.633 55.407 56.100 -0.100 0.000 0.963 142 R CB 2.047 32.258 30.300 -0.149 0.000 1.150 142 R HN -0.101 nan 8.270 nan 0.000 0.478 143 V N -0.136 119.327 119.914 -0.751 0.000 2.775 143 V HA 0.234 4.355 4.120 0.002 0.000 0.299 143 V C -2.030 173.891 176.094 -0.289 0.000 1.062 143 V CA -1.355 60.494 62.300 -0.753 0.000 1.063 143 V CB 1.116 32.411 31.823 -0.880 0.000 0.994 143 V HN 0.686 nan 8.190 nan 0.000 0.483 144 P HA 0.325 nan 4.420 nan 0.000 0.255 144 P C 0.692 178.084 177.300 0.152 0.000 1.248 144 P CA 1.109 64.251 63.100 0.071 0.000 0.807 144 P CB -0.062 31.676 31.700 0.063 0.000 1.150 145 G N -1.342 107.522 108.800 0.106 0.000 2.655 145 G HA2 0.318 4.280 3.960 0.002 0.000 0.680 145 G HA3 0.318 4.280 3.960 0.002 0.000 0.680 145 G C -0.507 174.381 174.900 -0.020 0.000 1.302 145 G CA -0.663 44.403 45.100 -0.057 0.000 0.872 145 G HN 0.507 nan 8.290 nan 0.000 0.540 146 G N -2.141 106.648 108.800 -0.018 0.000 2.623 146 G HA2 0.764 4.725 3.960 0.002 0.000 0.290 146 G HA3 0.764 4.725 3.960 0.002 0.000 0.290 146 G C 0.756 175.699 174.900 0.072 0.000 1.437 146 G CA 0.814 45.946 45.100 0.053 0.000 0.798 146 G HN 2.022 nan 8.290 nan 0.000 0.488 147 S N -1.024 114.740 115.700 0.107 0.000 2.478 147 S HA 0.033 4.505 4.470 0.002 0.000 0.222 147 S C 1.463 176.111 174.600 0.079 0.000 1.008 147 S CA 0.968 59.227 58.200 0.098 0.000 0.928 147 S CB 0.118 63.380 63.200 0.103 0.000 0.781 147 S HN 0.464 nan 8.310 nan 0.000 0.518 148 S N 2.281 118.052 115.700 0.117 0.000 3.305 148 S HA 0.290 4.762 4.470 0.002 0.000 0.248 148 S C 1.633 176.231 174.600 -0.003 0.000 1.288 148 S CA 0.121 58.389 58.200 0.113 0.000 1.249 148 S CB -0.665 62.730 63.200 0.325 0.000 1.116 148 S HN 0.690 nan 8.310 nan 0.000 0.465 149 G N 2.405 111.200 108.800 -0.009 0.000 2.476 149 G HA2 -0.176 3.786 3.960 0.002 0.000 0.218 149 G HA3 -0.176 3.786 3.960 0.002 0.000 0.218 149 G C 1.386 176.232 174.900 -0.090 0.000 1.164 149 G CA 0.720 45.802 45.100 -0.030 0.000 0.768 149 G HN 0.615 nan 8.290 nan 0.000 0.560 150 G N -0.096 108.646 108.800 -0.097 0.000 2.448 150 G HA2 -0.014 3.947 3.960 0.002 0.000 0.218 150 G HA3 -0.014 3.947 3.960 0.002 0.000 0.218 150 G C 2.051 176.791 174.900 -0.267 0.000 1.135 150 G CA 1.263 46.281 45.100 -0.136 0.000 0.784 150 G HN 0.425 nan 8.290 nan 0.000 0.543 151 S N 0.517 116.021 115.700 -0.326 0.000 2.406 151 S HA 0.145 4.616 4.470 0.002 0.000 0.228 151 S C 2.706 176.844 174.600 -0.771 0.000 1.020 151 S CA 0.928 58.857 58.200 -0.452 0.000 0.965 151 S CB -0.103 62.920 63.200 -0.295 0.000 0.798 151 S HN 0.543 nan 8.310 nan 0.000 0.488 152 A N 1.703 123.966 122.820 -0.929 0.000 1.854 152 A HA 0.242 4.563 4.320 0.002 0.000 0.214 152 A C 2.364 179.779 177.584 -0.283 0.000 1.192 152 A CA 1.493 53.027 52.037 -0.838 0.000 0.611 152 A CB -1.266 17.449 19.000 -0.474 0.000 0.832 152 A HN 0.482 nan 8.150 nan 0.000 0.442 153 A N 0.546 123.270 122.820 -0.160 0.000 1.892 153 A HA -0.182 4.140 4.320 0.002 0.000 0.218 153 A C 2.498 180.085 177.584 0.006 0.000 1.188 153 A CA 2.798 54.821 52.037 -0.023 0.000 0.631 153 A CB -1.116 17.890 19.000 0.009 0.000 0.822 153 A HN 0.923 nan 8.150 nan 0.000 0.447 154 S N -0.547 115.135 115.700 -0.029 0.000 2.383 154 S HA -0.080 4.391 4.470 0.002 0.000 0.227 154 S C 1.684 176.345 174.600 0.102 0.000 1.026 154 S CA 1.238 59.484 58.200 0.076 0.000 0.981 154 S CB -0.785 62.433 63.200 0.030 0.000 0.818 154 S HN 0.253 nan 8.310 nan 0.000 0.472 155 V N 2.274 122.210 119.914 0.036 0.000 2.515 155 V HA -0.078 4.043 4.120 0.002 0.000 0.250 155 V C 2.980 179.188 176.094 0.190 0.000 1.058 155 V CA 1.479 63.850 62.300 0.118 0.000 1.064 155 V CB -1.341 30.540 31.823 0.096 0.000 0.675 155 V HN 0.637 nan 8.190 nan 0.000 0.461 156 A N 0.698 123.614 122.820 0.160 0.000 1.873 156 A HA -0.134 4.187 4.320 0.002 0.000 0.215 156 A C 2.290 179.976 177.584 0.171 0.000 1.186 156 A CA 2.019 54.195 52.037 0.232 0.000 0.616 156 A CB -0.697 18.449 19.000 0.244 0.000 0.823 156 A HN 0.652 nan 8.150 nan 0.000 0.442 157 V N -3.428 116.537 119.914 0.085 0.000 3.217 157 V HA 0.177 4.298 4.120 0.002 0.000 0.264 157 V C 1.089 177.231 176.094 0.079 0.000 1.135 157 V CA 1.058 63.367 62.300 0.016 0.000 1.142 157 V CB -1.002 30.794 31.823 -0.044 0.000 0.754 157 V HN 0.489 nan 8.190 nan 0.000 0.484 158 L N 0.808 122.159 121.223 0.215 0.000 3.898 158 L HA -0.233 4.108 4.340 0.002 0.000 0.407 158 L C 1.763 178.858 176.870 0.375 0.000 1.207 158 L CA 0.606 55.675 54.840 0.382 0.000 0.931 158 L CB -2.234 40.187 42.059 0.603 0.000 2.014 158 L HN 0.666 nan 8.230 nan 0.000 0.858 159 S N -1.228 114.626 115.700 0.257 0.000 2.515 159 S HA 0.369 4.840 4.470 0.002 0.000 0.231 159 S C 0.781 175.665 174.600 0.473 0.000 0.987 159 S CA 0.602 59.011 58.200 0.350 0.000 0.936 159 S CB 0.239 63.663 63.200 0.373 0.000 0.766 159 S HN 0.790 nan 8.310 nan 0.000 0.528 160 A N 0.928 123.931 122.820 0.304 0.000 2.574 160 A HA 0.719 5.040 4.320 0.002 0.000 0.297 160 A C -2.505 175.069 177.584 -0.017 0.000 1.062 160 A CA -1.415 50.596 52.037 -0.043 0.000 0.686 160 A CB 1.041 20.040 19.000 -0.001 0.000 1.285 160 A HN 0.123 nan 8.150 nan 0.000 0.403 161 P HA 0.102 nan 4.420 nan 0.000 0.221 161 P C 0.361 177.719 177.300 0.096 0.000 1.155 161 P CA 0.840 63.977 63.100 0.062 0.000 0.812 161 P CB 0.386 32.099 31.700 0.021 0.000 0.801 162 V N -1.636 118.296 119.914 0.031 0.000 3.147 162 V HA 0.674 4.795 4.120 0.002 0.000 0.306 162 V C -1.508 174.629 176.094 0.071 0.000 1.209 162 V CA -0.649 61.703 62.300 0.086 0.000 1.023 162 V CB 2.333 34.202 31.823 0.077 0.000 1.059 162 V HN 0.119 nan 8.190 nan 0.000 0.435 163 S N 4.027 119.811 115.700 0.140 0.000 2.550 163 S HA 0.762 5.234 4.470 0.002 0.000 0.270 163 S C -2.202 172.532 174.600 0.224 0.000 1.145 163 S CA -0.497 57.788 58.200 0.142 0.000 0.852 163 S CB 1.674 64.930 63.200 0.093 0.000 1.119 163 S HN 0.652 nan 8.310 nan 0.000 0.465 164 L N 3.151 124.471 121.223 0.161 0.000 2.309 164 L HA 0.864 5.205 4.340 0.002 0.000 0.282 164 L C 0.874 177.878 176.870 0.223 0.000 1.036 164 L CA 0.441 55.375 54.840 0.157 0.000 0.806 164 L CB 1.152 43.260 42.059 0.082 0.000 1.220 164 L HN 0.963 nan 8.230 nan 0.000 0.429 165 G N 0.792 109.735 108.800 0.239 0.000 3.140 165 G HA2 0.761 4.722 3.960 0.002 0.000 0.271 165 G HA3 0.761 4.722 3.960 0.002 0.000 0.271 165 G C -1.280 173.691 174.900 0.117 0.000 1.370 165 G CA -0.157 45.102 45.100 0.264 0.000 1.014 165 G HN 0.641 nan 8.290 nan 0.000 0.541 166 S N -1.217 114.553 115.700 0.118 0.000 2.599 166 S HA 0.684 5.156 4.470 0.002 0.000 0.287 166 S C -1.877 172.771 174.600 0.081 0.000 1.105 166 S CA -0.688 57.564 58.200 0.088 0.000 0.899 166 S CB 2.727 65.996 63.200 0.115 0.000 1.100 166 S HN 0.555 nan 8.310 nan 0.000 0.482 167 D N 0.664 121.099 120.400 0.059 0.000 2.476 167 D HA 0.368 5.010 4.640 0.002 0.000 0.251 167 D C -0.046 176.283 176.300 0.048 0.000 1.291 167 D CA -0.294 53.727 54.000 0.036 0.000 0.939 167 D CB 2.048 42.828 40.800 -0.032 0.000 1.221 167 D HN 0.607 nan 8.370 nan 0.000 0.567 168 T N 1.147 115.749 114.554 0.080 0.000 3.039 168 T HA 0.225 4.577 4.350 0.002 0.000 0.250 168 T C 1.204 175.960 174.700 0.093 0.000 1.052 168 T CA 0.371 62.480 62.100 0.015 0.000 1.125 168 T CB 0.694 69.475 68.868 -0.145 0.000 0.908 168 T HN 0.502 nan 8.240 nan 0.000 0.473 169 G N -0.326 108.489 108.800 0.026 0.000 5.284 169 G HA2 0.470 4.432 3.960 0.002 0.000 0.236 169 G HA3 0.470 4.432 3.960 0.002 0.000 0.236 169 G C 0.633 175.376 174.900 -0.262 0.000 0.870 169 G CA 0.079 44.993 45.100 -0.310 0.000 0.724 169 G HN 0.606 nan 8.290 nan 0.000 0.336 170 G N -0.274 108.454 108.800 -0.119 0.000 2.200 170 G HA2 -0.167 3.794 3.960 0.002 0.000 0.145 170 G HA3 -0.167 3.794 3.960 0.002 0.000 0.145 170 G C 1.003 175.870 174.900 -0.055 0.000 1.021 170 G CA 0.499 45.533 45.100 -0.110 0.000 0.720 170 G HN 0.409 nan 8.290 nan 0.000 0.494 171 S N -0.438 115.265 115.700 0.005 0.000 2.555 171 S HA 0.246 4.717 4.470 0.002 0.000 0.230 171 S C 2.103 176.758 174.600 0.092 0.000 0.978 171 S CA 1.060 59.300 58.200 0.066 0.000 0.934 171 S CB -0.003 63.274 63.200 0.128 0.000 0.766 171 S HN 0.531 nan 8.310 nan 0.000 0.533 172 I N 0.086 120.652 120.570 -0.007 0.000 2.899 172 I HA 0.071 4.243 4.170 0.002 0.000 0.257 172 I C 2.377 178.439 176.117 -0.091 0.000 1.115 172 I CA 0.285 61.508 61.300 -0.128 0.000 1.451 172 I CB -0.032 37.703 38.000 -0.442 0.000 1.251 172 I HN 0.032 nan 8.210 nan 0.000 0.456 173 R N 0.663 121.089 120.500 -0.124 0.000 2.080 173 R HA -0.272 4.070 4.340 0.002 0.000 0.236 173 R C 2.255 178.506 176.300 -0.080 0.000 1.137 173 R CA 2.185 58.219 56.100 -0.110 0.000 0.943 173 R CB -0.519 29.706 30.300 -0.125 0.000 0.846 173 R HN 0.368 nan 8.270 nan 0.000 0.431 174 Q N 0.800 120.527 119.800 -0.122 0.000 2.061 174 Q HA -0.105 4.236 4.340 0.002 0.000 0.204 174 Q C -0.954 174.891 176.000 -0.259 0.000 0.984 174 Q CA 1.796 57.445 55.803 -0.256 0.000 0.846 174 Q CB -0.824 27.733 28.738 -0.302 0.000 0.902 174 Q HN 0.164 nan 8.270 nan 0.000 0.421 175 P HA -0.072 nan 4.420 nan 0.000 0.217 175 P C 0.863 178.277 177.300 0.192 0.000 1.150 175 P CA 2.006 65.145 63.100 0.064 0.000 0.832 175 P CB -0.309 31.497 31.700 0.177 0.000 0.787 176 A N -0.357 122.658 122.820 0.325 0.000 1.883 176 A HA -0.251 4.071 4.320 0.002 0.000 0.217 176 A C 2.541 180.200 177.584 0.125 0.000 1.186 176 A CA 2.477 54.688 52.037 0.290 0.000 0.624 176 A CB -1.731 17.388 19.000 0.199 0.000 0.822 176 A HN 0.221 nan 8.150 nan 0.000 0.444 177 S N -1.373 114.351 115.700 0.040 0.000 2.353 177 S HA -0.159 4.313 4.470 0.002 0.000 0.222 177 S C 1.782 176.459 174.600 0.129 0.000 1.035 177 S CA 1.782 59.992 58.200 0.015 0.000 1.025 177 S CB -0.522 62.661 63.200 -0.028 0.000 0.902 177 S HN 0.419 nan 8.310 nan 0.000 0.440 178 F N 1.278 121.179 119.950 -0.080 0.000 2.186 178 F HA 0.050 4.578 4.527 0.002 0.000 0.299 178 F C 2.505 178.275 175.800 -0.050 0.000 1.090 178 F CA -0.088 57.848 58.000 -0.107 0.000 1.307 178 F CB -1.125 37.801 39.000 -0.124 0.000 1.019 178 F HN 0.319 nan 8.300 nan 0.000 0.489 179 C N -0.613 118.823 119.300 0.226 0.000 2.791 179 C HA 0.469 4.930 4.460 0.002 0.000 0.270 179 C C 1.595 176.781 174.990 0.327 0.000 1.257 179 C CA 0.349 59.538 59.018 0.285 0.000 1.699 179 C CB -1.120 26.751 27.740 0.219 0.000 1.904 179 C HN 0.693 nan 8.230 nan 0.000 0.603 180 G N 1.447 110.314 108.800 0.112 0.000 2.298 180 G HA2 -0.146 3.816 3.960 0.002 0.000 0.287 180 G HA3 -0.146 3.816 3.960 0.002 0.000 0.287 180 G C -0.343 174.724 174.900 0.278 0.000 1.075 180 G CA 0.452 45.591 45.100 0.065 0.000 0.960 180 G HN 0.434 nan 8.290 nan 0.000 0.502 181 V N 0.177 120.218 119.914 0.211 0.000 3.159 181 V HA 0.605 4.726 4.120 0.002 0.000 0.308 181 V C 0.616 176.823 176.094 0.188 0.000 1.190 181 V CA -1.220 61.238 62.300 0.263 0.000 1.037 181 V CB 2.194 34.205 31.823 0.315 0.000 1.060 181 V HN 0.326 nan 8.190 nan 0.000 0.437 182 I N 1.939 122.635 120.570 0.211 0.000 2.441 182 I HA 0.626 4.797 4.170 0.002 0.000 0.287 182 I C 0.665 176.860 176.117 0.131 0.000 1.049 182 I CA 0.340 61.727 61.300 0.144 0.000 1.381 182 I CB 1.249 39.361 38.000 0.187 0.000 1.409 182 I HN 0.767 nan 8.210 nan 0.000 0.523 183 G N 6.958 115.750 108.800 -0.013 0.000 2.740 183 G HA2 0.638 4.600 3.960 0.002 0.000 0.296 183 G HA3 0.638 4.600 3.960 0.002 0.000 0.296 183 G C -1.627 173.121 174.900 -0.252 0.000 1.439 183 G CA -0.354 44.591 45.100 -0.258 0.000 1.066 183 G HN 0.556 nan 8.290 nan 0.000 0.527 184 I N 1.074 121.469 120.570 -0.292 0.000 2.608 184 I HA 0.663 4.834 4.170 0.002 0.000 0.295 184 I C -0.855 175.129 176.117 -0.222 0.000 1.049 184 I CA -1.168 60.005 61.300 -0.212 0.000 1.063 184 I CB 2.181 40.074 38.000 -0.177 0.000 1.248 184 I HN 0.363 nan 8.210 nan 0.000 0.424 185 K N 9.261 129.559 120.400 -0.171 0.000 2.394 185 K HA 0.564 4.886 4.320 0.002 0.000 0.260 185 K C -2.751 173.784 176.600 -0.109 0.000 0.967 185 K CA -1.866 54.344 56.287 -0.127 0.000 0.855 185 K CB 1.754 34.192 32.500 -0.103 0.000 1.101 185 K HN 0.287 nan 8.250 nan 0.000 0.433 186 P HA 0.044 nan 4.420 nan 0.000 0.277 186 P C -0.535 176.735 177.300 -0.049 0.000 1.276 186 P CA -0.271 62.785 63.100 -0.073 0.000 0.788 186 P CB 0.217 31.906 31.700 -0.018 0.000 1.114 187 T N -0.054 114.462 114.554 -0.063 0.000 2.946 187 T HA -0.074 4.278 4.350 0.002 0.000 0.311 187 T C 0.126 174.785 174.700 -0.068 0.000 1.063 187 T CA 0.410 62.399 62.100 -0.184 0.000 1.139 187 T CB -0.543 67.965 68.868 -0.600 0.000 0.994 187 T HN 0.232 nan 8.240 nan 0.000 0.547 188 Y N 2.091 122.310 120.300 -0.136 0.000 2.729 188 Y HA 0.300 4.852 4.550 0.003 0.000 0.331 188 Y C 1.323 177.258 175.900 0.058 0.000 1.208 188 Y CA 1.283 59.363 58.100 -0.034 0.000 1.521 188 Y CB -0.431 38.008 38.460 -0.035 0.000 1.233 188 Y HN 0.945 nan 8.280 nan 0.000 0.539 189 G N 4.549 113.057 108.800 -0.486 0.000 2.218 189 G HA2 -0.300 3.662 3.960 0.002 0.000 0.216 189 G HA3 -0.300 3.662 3.960 0.002 0.000 0.216 189 G C 1.253 176.252 174.900 0.165 0.000 0.994 189 G CA 0.319 45.333 45.100 -0.144 0.000 0.637 189 G HN 0.644 nan 8.290 nan 0.000 0.505 190 R N 0.021 120.668 120.500 0.246 0.000 2.115 190 R HA 0.343 4.685 4.340 0.002 0.000 0.226 190 R C 0.637 177.057 176.300 0.199 0.000 1.100 190 R CA 1.697 58.000 56.100 0.338 0.000 0.980 190 R CB 0.055 30.597 30.300 0.402 0.000 0.875 190 R HN 0.323 nan 8.270 nan 0.000 0.445 191 V N 0.198 120.174 119.914 0.104 0.000 2.656 191 V HA 0.220 4.342 4.120 0.002 0.000 0.307 191 V C -0.318 175.797 176.094 0.035 0.000 1.051 191 V CA -0.985 61.365 62.300 0.083 0.000 0.893 191 V CB 1.667 33.541 31.823 0.084 0.000 0.999 191 V HN 0.186 nan 8.190 nan 0.000 0.426 192 S N 3.646 119.374 115.700 0.046 0.000 2.572 192 S HA 0.245 4.716 4.470 0.002 0.000 0.279 192 S C 0.727 175.370 174.600 0.071 0.000 1.341 192 S CA -0.051 58.175 58.200 0.043 0.000 1.043 192 S CB 0.408 63.635 63.200 0.045 0.000 0.887 192 S HN 0.702 nan 8.310 nan 0.000 0.516 193 R N 1.770 122.319 120.500 0.083 0.000 2.507 193 R HA 0.162 4.503 4.340 0.002 0.000 0.298 193 R C -0.797 175.577 176.300 0.124 0.000 0.999 193 R CA -0.196 55.962 56.100 0.096 0.000 1.082 193 R CB 0.059 30.414 30.300 0.091 0.000 1.246 193 R HN 0.691 nan 8.270 nan 0.000 0.553 194 Y N 1.044 121.379 120.300 0.058 0.000 2.587 194 Y HA 0.216 4.767 4.550 0.002 0.000 0.344 194 Y C 1.265 177.264 175.900 0.166 0.000 1.061 194 Y CA 1.051 59.208 58.100 0.096 0.000 1.370 194 Y CB 0.456 38.945 38.460 0.048 0.000 1.163 194 Y HN 0.424 nan 8.280 nan 0.000 0.527 195 G N 4.444 113.123 108.800 -0.203 0.000 2.159 195 G HA2 -0.273 3.688 3.960 0.002 0.000 0.227 195 G HA3 -0.273 3.688 3.960 0.002 0.000 0.227 195 G C -0.794 174.094 174.900 -0.020 0.000 0.986 195 G CA -0.079 44.988 45.100 -0.054 0.000 0.651 195 G HN 0.716 nan 8.290 nan 0.000 0.523 196 L N 2.189 123.426 121.223 0.023 0.000 2.257 196 L HA 0.709 5.051 4.340 0.002 0.000 0.290 196 L C 0.586 177.505 176.870 0.082 0.000 1.044 196 L CA -0.987 53.889 54.840 0.060 0.000 0.810 196 L CB 1.537 43.646 42.059 0.083 0.000 1.193 196 L HN 0.106 nan 8.230 nan 0.000 0.425 197 V N 6.239 126.216 119.914 0.105 0.000 2.434 197 V HA 0.203 4.324 4.120 0.002 0.000 0.281 197 V C 1.087 177.302 176.094 0.201 0.000 1.005 197 V CA 0.139 62.540 62.300 0.169 0.000 1.089 197 V CB -0.092 31.860 31.823 0.215 0.000 0.978 197 V HN 0.976 nan 8.190 nan 0.000 0.474 198 A N 5.911 128.837 122.820 0.177 0.000 2.488 198 A HA 0.424 4.746 4.320 0.002 0.000 0.249 198 A C 0.296 178.016 177.584 0.227 0.000 1.083 198 A CA -0.101 52.039 52.037 0.171 0.000 0.768 198 A CB 0.150 19.217 19.000 0.112 0.000 1.017 198 A HN 0.774 nan 8.150 nan 0.000 0.496 199 F N 2.738 122.712 119.950 0.039 0.000 2.478 199 F HA 0.589 5.118 4.527 0.002 0.000 0.260 199 F C 0.866 176.641 175.800 -0.042 0.000 0.974 199 F CA 0.113 58.111 58.000 -0.003 0.000 1.075 199 F CB -0.409 38.609 39.000 0.031 0.000 1.165 199 F HN 0.572 nan 8.300 nan 0.000 0.692 200 A N 0.580 123.266 122.820 -0.223 0.000 2.360 200 A HA 0.543 4.865 4.320 0.002 0.000 0.309 200 A C 0.792 178.272 177.584 -0.174 0.000 1.311 200 A CA 0.079 51.913 52.037 -0.339 0.000 0.805 200 A CB 0.415 18.973 19.000 -0.737 0.000 1.144 200 A HN 0.373 nan 8.150 nan 0.000 0.486 201 S N 1.109 116.780 115.700 -0.049 0.000 2.400 201 S HA -0.176 4.296 4.470 0.002 0.000 0.232 201 S C 2.172 176.789 174.600 0.029 0.000 1.025 201 S CA 2.117 60.340 58.200 0.038 0.000 0.993 201 S CB -0.096 63.138 63.200 0.058 0.000 0.808 201 S HN 1.169 nan 8.310 nan 0.000 0.478 202 S N 0.046 115.677 115.700 -0.115 0.000 2.603 202 S HA 0.254 4.725 4.470 0.002 0.000 0.220 202 S C 1.228 175.491 174.600 -0.561 0.000 0.967 202 S CA 0.158 58.176 58.200 -0.303 0.000 0.920 202 S CB -0.142 62.936 63.200 -0.203 0.000 0.773 202 S HN 0.445 nan 8.310 nan 0.000 0.529 203 L N -0.292 120.721 121.223 -0.349 0.000 2.806 203 L HA 0.346 4.687 4.340 0.002 0.000 0.242 203 L C -0.399 176.424 176.870 -0.078 0.000 1.068 203 L CA -0.278 54.393 54.840 -0.281 0.000 0.923 203 L CB -0.163 41.712 42.059 -0.307 0.000 1.364 203 L HN 0.101 nan 8.230 nan 0.000 0.511 204 D N 2.371 122.767 120.400 -0.007 0.000 2.488 204 D HA 0.179 4.821 4.640 0.002 0.000 0.238 204 D C 0.005 176.429 176.300 0.206 0.000 1.138 204 D CA 0.874 54.929 54.000 0.092 0.000 0.873 204 D CB 0.690 41.558 40.800 0.113 0.000 1.183 204 D HN -0.028 nan 8.370 nan 0.000 0.458 205 Q N 1.234 121.113 119.800 0.131 0.000 2.295 205 Q HA 0.329 4.670 4.340 0.002 0.000 0.268 205 Q C -0.393 175.643 176.000 0.060 0.000 1.010 205 Q CA -0.651 55.212 55.803 0.101 0.000 0.856 205 Q CB 2.245 31.045 28.738 0.103 0.000 1.349 205 Q HN 0.402 nan 8.270 nan 0.000 0.412 206 I N 1.081 121.683 120.570 0.054 0.000 2.754 206 I HA 0.401 4.572 4.170 0.002 0.000 0.285 206 I C 1.073 177.194 176.117 0.007 0.000 1.166 206 I CA 0.833 62.158 61.300 0.042 0.000 1.417 206 I CB 0.787 38.820 38.000 0.054 0.000 1.382 206 I HN 0.690 nan 8.210 nan 0.000 0.588 207 G N 4.106 112.890 108.800 -0.028 0.000 2.870 207 G HA2 0.710 4.671 3.960 0.002 0.000 0.299 207 G HA3 0.710 4.671 3.960 0.002 0.000 0.299 207 G C -1.701 173.130 174.900 -0.115 0.000 1.324 207 G CA -0.437 44.606 45.100 -0.095 0.000 0.808 207 G HN 0.388 nan 8.290 nan 0.000 0.535 208 V N -0.079 119.717 119.914 -0.197 0.000 2.789 208 V HA 0.640 4.761 4.120 0.002 0.000 0.311 208 V C -1.341 174.623 176.094 -0.217 0.000 1.073 208 V CA -0.578 61.657 62.300 -0.109 0.000 0.921 208 V CB 1.674 33.483 31.823 -0.023 0.000 1.009 208 V HN 0.555 nan 8.190 nan 0.000 0.426 209 F N 1.743 121.715 119.950 0.036 0.000 2.480 209 F HA 0.914 5.442 4.527 0.002 0.000 0.329 209 F C 0.776 176.624 175.800 0.080 0.000 1.091 209 F CA -0.177 57.857 58.000 0.056 0.000 0.972 209 F CB 2.370 41.404 39.000 0.056 0.000 1.150 209 F HN 0.703 nan 8.300 nan 0.000 0.467 210 G N 1.491 110.480 108.800 0.315 0.000 2.600 210 G HA2 0.429 4.390 3.960 0.002 0.000 0.293 210 G HA3 0.429 4.390 3.960 0.002 0.000 0.293 210 G C -0.452 174.628 174.900 0.299 0.000 1.408 210 G CA -0.833 44.424 45.100 0.261 0.000 0.782 210 G HN 0.509 nan 8.290 nan 0.000 0.482 211 R N -0.877 119.806 120.500 0.306 0.000 2.344 211 R HA 0.243 4.585 4.340 0.002 0.000 0.209 211 R C 0.414 176.956 176.300 0.405 0.000 0.886 211 R CA 0.047 56.386 56.100 0.397 0.000 1.040 211 R CB 0.906 31.445 30.300 0.397 0.000 1.114 211 R HN 0.258 nan 8.270 nan 0.000 0.547 212 R N 0.146 120.802 120.500 0.259 0.000 2.599 212 R HA 0.269 4.611 4.340 0.002 0.000 0.295 212 R C 0.338 176.771 176.300 0.221 0.000 0.963 212 R CA -0.345 55.864 56.100 0.181 0.000 0.883 212 R CB 1.856 32.164 30.300 0.013 0.000 1.171 212 R HN -0.164 nan 8.270 nan 0.000 0.450 213 T N 1.317 116.039 114.554 0.280 0.000 2.849 213 T HA -0.147 4.204 4.350 0.002 0.000 0.270 213 T C 1.174 175.979 174.700 0.175 0.000 1.066 213 T CA 1.557 63.815 62.100 0.263 0.000 1.130 213 T CB 0.057 69.146 68.868 0.368 0.000 0.864 213 T HN 0.574 nan 8.240 nan 0.000 0.481 214 E N 0.699 120.992 120.200 0.155 0.000 2.107 214 E HA -0.102 4.249 4.350 0.002 0.000 0.191 214 E C 2.010 178.669 176.600 0.097 0.000 0.982 214 E CA 1.021 57.473 56.400 0.087 0.000 0.809 214 E CB -0.048 29.686 29.700 0.056 0.000 0.756 214 E HN 0.409 nan 8.360 nan 0.000 0.459 215 D N 0.237 120.703 120.400 0.110 0.000 2.092 215 D HA -0.158 4.483 4.640 0.002 0.000 0.193 215 D C 2.014 178.379 176.300 0.110 0.000 0.994 215 D CA 0.963 55.030 54.000 0.112 0.000 0.828 215 D CB -0.469 40.407 40.800 0.127 0.000 0.963 215 D HN 0.017 nan 8.370 nan 0.000 0.450 216 V N 1.139 121.120 119.914 0.112 0.000 2.343 216 V HA -0.219 3.902 4.120 0.002 0.000 0.247 216 V C 2.450 178.576 176.094 0.054 0.000 1.051 216 V CA 1.792 64.140 62.300 0.080 0.000 1.036 216 V CB -0.802 31.066 31.823 0.075 0.000 0.654 216 V HN 0.221 nan 8.190 nan 0.000 0.451 217 A N -0.496 122.364 122.820 0.067 0.000 1.933 217 A HA -0.172 4.150 4.320 0.002 0.000 0.218 217 A C 2.137 179.836 177.584 0.192 0.000 1.175 217 A CA 1.987 54.078 52.037 0.089 0.000 0.628 217 A CB -0.453 18.613 19.000 0.110 0.000 0.814 217 A HN 0.458 nan 8.150 nan 0.000 0.444 218 L N -0.416 120.898 121.223 0.151 0.000 2.044 218 L HA -0.034 4.308 4.340 0.002 0.000 0.205 218 L C 2.373 179.333 176.870 0.151 0.000 1.075 218 L CA 1.635 56.567 54.840 0.153 0.000 0.747 218 L CB -0.405 41.722 42.059 0.114 0.000 0.903 218 L HN 0.127 nan 8.230 nan 0.000 0.435 219 V N -0.415 119.573 119.914 0.124 0.000 2.407 219 V HA -0.272 3.849 4.120 0.002 0.000 0.248 219 V C 2.495 178.669 176.094 0.132 0.000 1.055 219 V CA 1.741 64.107 62.300 0.110 0.000 1.049 219 V CB -0.600 31.276 31.823 0.088 0.000 0.662 219 V HN 0.445 nan 8.190 nan 0.000 0.455 220 L N 0.252 121.561 121.223 0.144 0.000 2.017 220 L HA -0.178 4.163 4.340 0.002 0.000 0.208 220 L C 2.513 179.622 176.870 0.399 0.000 1.073 220 L CA 2.341 57.292 54.840 0.184 0.000 0.745 220 L CB -0.634 41.431 42.059 0.011 0.000 0.894 220 L HN 0.453 nan 8.230 nan 0.000 0.432 221 E N -1.113 119.382 120.200 0.493 0.000 2.085 221 E HA -0.213 4.139 4.350 0.002 0.000 0.194 221 E C 2.068 178.782 176.600 0.189 0.000 0.994 221 E CA 1.746 58.378 56.400 0.387 0.000 0.801 221 E CB -0.022 29.838 29.700 0.267 0.000 0.743 221 E HN 0.375 nan 8.360 nan 0.000 0.453 222 V N 1.841 121.852 119.914 0.162 0.000 2.307 222 V HA -0.248 3.874 4.120 0.002 0.000 0.245 222 V C 2.456 178.611 176.094 0.101 0.000 1.045 222 V CA 1.980 64.344 62.300 0.107 0.000 1.024 222 V CB -0.580 31.299 31.823 0.093 0.000 0.651 222 V HN 0.515 nan 8.190 nan 0.000 0.449 223 I N -2.451 118.193 120.570 0.122 0.000 3.059 223 I HA 0.090 4.262 4.170 0.002 0.000 0.270 223 I C 1.248 177.437 176.117 0.121 0.000 1.238 223 I CA 0.350 61.714 61.300 0.106 0.000 1.478 223 I CB -0.187 37.871 38.000 0.097 0.000 1.097 223 I HN 0.102 nan 8.210 nan 0.000 0.455 224 S N 0.907 116.709 115.700 0.171 0.000 2.655 224 S HA 0.684 5.156 4.470 0.002 0.000 0.265 224 S C 0.293 174.967 174.600 0.123 0.000 1.240 224 S CA 0.290 58.605 58.200 0.193 0.000 0.986 224 S CB 0.965 64.374 63.200 0.349 0.000 0.985 224 S HN 0.836 nan 8.310 nan 0.000 0.562 225 G N -0.108 108.770 108.800 0.129 0.000 2.587 225 G HA2 -0.084 3.877 3.960 0.002 0.000 0.686 225 G HA3 -0.084 3.877 3.960 0.002 0.000 0.686 225 G C -1.013 173.975 174.900 0.146 0.000 1.236 225 G CA -0.744 44.423 45.100 0.112 0.000 0.820 225 G HN 0.763 nan 8.290 nan 0.000 0.645 226 W N 1.768 123.055 121.300 -0.023 0.000 2.314 226 W HA 0.463 5.124 4.660 0.002 0.000 0.339 226 W C -0.015 176.494 176.519 -0.016 0.000 1.293 226 W CA 0.888 58.218 57.345 -0.025 0.000 1.288 226 W CB 0.811 30.244 29.460 -0.045 0.000 1.186 226 W HN 0.696 nan 8.180 nan 0.000 0.566 227 D N 4.014 124.011 120.400 -0.672 0.000 2.629 227 D HA 0.102 4.743 4.640 0.002 0.000 0.250 227 D C 0.751 176.361 176.300 -1.150 0.000 1.126 227 D CA -0.422 53.115 54.000 -0.772 0.000 0.852 227 D CB 1.397 41.998 40.800 -0.332 0.000 1.335 227 D HN 0.631 nan 8.370 nan 0.000 0.518 228 E N 2.106 121.563 120.200 -1.240 0.000 2.347 228 E HA -0.082 4.270 4.350 0.002 0.000 0.196 228 E C 0.803 177.163 176.600 -0.400 0.000 1.008 228 E CA 0.775 56.664 56.400 -0.851 0.000 0.852 228 E CB 0.078 29.393 29.700 -0.643 0.000 0.783 228 E HN 0.327 nan 8.360 nan 0.000 0.505 229 K N 0.431 120.580 120.400 -0.418 0.000 2.487 229 K HA 0.034 4.355 4.320 0.002 0.000 0.192 229 K C -0.139 176.408 176.600 -0.088 0.000 1.027 229 K CA 0.315 56.398 56.287 -0.341 0.000 1.054 229 K CB 0.262 32.285 32.500 -0.795 0.000 0.824 229 K HN 0.025 nan 8.250 nan 0.000 0.510 230 D N -0.561 119.782 120.400 -0.095 0.000 2.542 230 D HA 0.151 4.793 4.640 0.002 0.000 0.252 230 D C -0.025 176.298 176.300 0.038 0.000 1.222 230 D CA -0.307 53.706 54.000 0.022 0.000 0.895 230 D CB 1.628 42.448 40.800 0.033 0.000 1.207 230 D HN -0.249 nan 8.370 nan 0.000 0.558 231 S N 1.390 117.138 115.700 0.081 0.000 2.474 231 S HA -0.079 4.392 4.470 0.002 0.000 0.235 231 S C 1.659 176.338 174.600 0.133 0.000 0.997 231 S CA 1.402 59.670 58.200 0.112 0.000 0.949 231 S CB 0.063 63.322 63.200 0.099 0.000 0.766 231 S HN 0.736 nan 8.310 nan 0.000 0.517 232 T N -0.573 114.050 114.554 0.116 0.000 3.040 232 T HA 0.154 4.505 4.350 0.002 0.000 0.250 232 T C 0.786 175.525 174.700 0.065 0.000 1.058 232 T CA 0.013 62.186 62.100 0.121 0.000 0.988 232 T CB -0.081 68.881 68.868 0.156 0.000 0.993 232 T HN 0.292 nan 8.240 nan 0.000 0.519 233 S N 1.667 117.416 115.700 0.080 0.000 2.531 233 S HA 0.645 5.116 4.470 0.002 0.000 0.279 233 S C 0.378 175.123 174.600 0.241 0.000 1.305 233 S CA -0.695 57.570 58.200 0.109 0.000 1.058 233 S CB 0.620 63.860 63.200 0.067 0.000 0.899 233 S HN 0.634 nan 8.310 nan 0.000 0.493 234 A N 3.769 126.711 122.820 0.202 0.000 2.388 234 A HA 0.352 4.674 4.320 0.002 0.000 0.257 234 A C 0.592 178.216 177.584 0.066 0.000 1.095 234 A CA -0.704 51.396 52.037 0.105 0.000 0.791 234 A CB 0.159 19.139 19.000 -0.033 0.000 1.029 234 A HN 0.888 nan 8.150 nan 0.000 0.489 235 K N 2.016 122.343 120.400 -0.122 0.000 2.502 235 K HA 0.333 4.654 4.320 0.002 0.000 0.244 235 K C -1.119 175.310 176.600 -0.285 0.000 1.249 235 K CA 0.083 56.177 56.287 -0.321 0.000 1.193 235 K CB -0.097 32.073 32.500 -0.551 0.000 1.674 235 K HN 0.406 nan 8.250 nan 0.000 0.302 236 V N 3.243 123.006 119.914 -0.251 0.000 2.588 236 V HA 0.259 4.381 4.120 0.002 0.000 0.304 236 V C -2.006 173.963 176.094 -0.207 0.000 1.042 236 V CA -2.033 60.070 62.300 -0.328 0.000 0.877 236 V CB 1.761 33.210 31.823 -0.623 0.000 0.996 236 V HN 0.489 nan 8.190 nan 0.000 0.425 237 P HA 0.168 nan 4.420 nan 0.000 0.268 237 P C -0.553 176.635 177.300 -0.186 0.000 1.205 237 P CA -0.021 62.987 63.100 -0.154 0.000 0.771 237 P CB 0.856 32.467 31.700 -0.147 0.000 0.858 238 V N 5.209 124.998 119.914 -0.208 0.000 2.455 238 V HA 0.141 4.262 4.120 0.002 0.000 0.273 238 V C -1.757 174.015 176.094 -0.537 0.000 1.045 238 V CA -1.324 60.743 62.300 -0.387 0.000 0.976 238 V CB -0.031 31.592 31.823 -0.334 0.000 0.993 238 V HN 0.571 nan 8.190 nan 0.000 0.475 239 P HA 0.122 nan 4.420 nan 0.000 0.269 239 P C -0.086 176.742 177.300 -0.787 0.000 1.209 239 P CA -0.226 62.448 63.100 -0.709 0.000 0.776 239 P CB 0.445 31.733 31.700 -0.687 0.000 0.876 240 E N 1.683 121.664 120.200 -0.366 0.000 1.999 240 E HA -0.032 4.320 4.350 0.002 0.000 0.296 240 E C 0.342 176.910 176.600 -0.054 0.000 1.187 240 E CA -0.064 56.222 56.400 -0.190 0.000 1.229 240 E CB -0.220 29.424 29.700 -0.094 0.000 1.131 240 E HN 0.524 nan 8.360 nan 0.000 0.478 241 W N 0.649 121.963 121.300 0.025 0.000 2.374 241 W HA -0.178 4.484 4.660 0.003 0.000 0.288 241 W C 2.263 178.786 176.519 0.006 0.000 1.218 241 W CA 1.375 58.734 57.345 0.024 0.000 1.245 241 W CB -0.875 28.609 29.460 0.039 0.000 1.126 241 W HN 0.411 nan 8.180 nan 0.000 0.545 242 S N -0.057 115.767 115.700 0.206 0.000 2.402 242 S HA -0.152 4.320 4.470 0.002 0.000 0.229 242 S C 1.330 175.958 174.600 0.047 0.000 1.021 242 S CA 1.071 59.335 58.200 0.107 0.000 0.974 242 S CB -0.380 62.872 63.200 0.087 0.000 0.800 242 S HN 0.105 nan 8.310 nan 0.000 0.484 243 E N 0.627 120.855 120.200 0.046 0.000 2.478 243 E HA 0.176 4.527 4.350 0.002 0.000 0.194 243 E C 1.423 178.038 176.600 0.025 0.000 1.045 243 E CA 0.431 56.843 56.400 0.019 0.000 0.868 243 E CB 0.101 29.807 29.700 0.011 0.000 0.885 243 E HN 0.678 nan 8.360 nan 0.000 0.505 244 E N -0.301 119.939 120.200 0.067 0.000 2.372 244 E HA -0.044 4.307 4.350 0.002 0.000 0.201 244 E C 1.924 178.568 176.600 0.074 0.000 0.938 244 E CA 0.360 56.815 56.400 0.091 0.000 0.944 244 E CB 0.402 30.203 29.700 0.168 0.000 0.937 244 E HN 0.061 nan 8.360 nan 0.000 0.495 245 V N 0.089 120.025 119.914 0.036 0.000 2.392 245 V HA -0.225 3.896 4.120 0.002 0.000 0.249 245 V C 1.836 177.835 176.094 -0.158 0.000 1.059 245 V CA 1.794 64.076 62.300 -0.030 0.000 1.051 245 V CB -0.565 31.196 31.823 -0.104 0.000 0.658 245 V HN 0.077 nan 8.190 nan 0.000 0.455 246 K N 0.451 120.682 120.400 -0.281 0.000 2.366 246 K HA 0.061 4.382 4.320 0.002 0.000 0.198 246 K C 0.876 177.486 176.600 0.015 0.000 1.044 246 K CA 0.366 56.463 56.287 -0.316 0.000 0.973 246 K CB -0.029 32.302 32.500 -0.282 0.000 0.767 246 K HN 0.548 nan 8.250 nan 0.000 0.475 247 K N 1.303 121.724 120.400 0.035 0.000 2.230 247 K HA 0.053 4.374 4.320 0.002 0.000 0.253 247 K C -0.257 176.412 176.600 0.116 0.000 1.008 247 K CA 0.218 56.550 56.287 0.075 0.000 0.910 247 K CB 0.622 33.158 32.500 0.061 0.000 0.994 247 K HN -0.037 nan 8.250 nan 0.000 0.495 248 E N 1.004 121.262 120.200 0.096 0.000 2.241 248 E HA 0.210 4.562 4.350 0.002 0.000 0.263 248 E C -1.687 174.943 176.600 0.050 0.000 0.882 248 E CA -0.519 55.937 56.400 0.092 0.000 0.769 248 E CB 1.697 31.450 29.700 0.087 0.000 1.185 248 E HN 0.165 nan 8.360 nan 0.000 0.415 249 V N 5.017 124.954 119.914 0.039 0.000 2.427 249 V HA 0.293 4.414 4.120 0.002 0.000 0.286 249 V C 0.135 176.195 176.094 -0.056 0.000 1.034 249 V CA -0.626 61.678 62.300 0.008 0.000 0.893 249 V CB 1.551 33.393 31.823 0.032 0.000 0.982 249 V HN 0.618 nan 8.190 nan 0.000 0.452 250 K N 2.778 123.145 120.400 -0.055 0.000 2.185 250 K HA 0.436 4.757 4.320 0.002 0.000 0.271 250 K C 0.986 177.525 176.600 -0.102 0.000 1.013 250 K CA 0.573 56.804 56.287 -0.093 0.000 0.943 250 K CB 1.178 33.645 32.500 -0.056 0.000 0.998 250 K HN 1.074 nan 8.250 nan 0.000 0.468 251 G N 2.472 111.181 108.800 -0.152 0.000 2.295 251 G HA2 -0.256 3.706 3.960 0.002 0.000 0.287 251 G HA3 -0.256 3.706 3.960 0.002 0.000 0.287 251 G C 0.050 174.896 174.900 -0.090 0.000 1.055 251 G CA -0.022 45.010 45.100 -0.113 0.000 0.922 251 G HN 0.453 nan 8.290 nan 0.000 0.503 252 L N -1.113 120.013 121.223 -0.160 0.000 2.464 252 L HA 0.531 4.872 4.340 0.002 0.000 0.264 252 L C 0.897 177.822 176.870 0.092 0.000 1.199 252 L CA 0.057 54.884 54.840 -0.021 0.000 0.818 252 L CB 0.745 42.823 42.059 0.031 0.000 1.102 252 L HN 0.167 nan 8.230 nan 0.000 0.473 253 K N 1.917 122.418 120.400 0.168 0.000 2.378 253 K HA 0.638 4.960 4.320 0.002 0.000 0.252 253 K C -1.334 175.384 176.600 0.197 0.000 0.931 253 K CA -0.411 55.978 56.287 0.170 0.000 0.794 253 K CB 2.296 34.863 32.500 0.112 0.000 1.181 253 K HN 0.344 nan 8.250 nan 0.000 0.425 254 I N 1.512 122.180 120.570 0.163 0.000 2.465 254 I HA 0.366 4.537 4.170 0.002 0.000 0.291 254 I C 0.160 176.330 176.117 0.089 0.000 1.014 254 I CA -0.716 60.658 61.300 0.123 0.000 1.093 254 I CB 2.131 40.163 38.000 0.052 0.000 1.267 254 I HN 0.657 nan 8.210 nan 0.000 0.431 255 G N 6.981 115.831 108.800 0.084 0.000 2.343 255 G HA2 0.625 4.587 3.960 0.002 0.000 0.319 255 G HA3 0.625 4.587 3.960 0.002 0.000 0.319 255 G C -0.723 174.192 174.900 0.025 0.000 1.126 255 G CA -0.461 44.652 45.100 0.022 0.000 0.889 255 G HN 0.436 nan 8.290 nan 0.000 0.457 256 L N 3.838 125.072 121.223 0.018 0.000 2.301 256 L HA 0.271 4.612 4.340 0.002 0.000 0.278 256 L C -2.309 174.449 176.870 -0.187 0.000 1.022 256 L CA -1.790 53.085 54.840 0.058 0.000 0.854 256 L CB 2.239 44.446 42.059 0.247 0.000 1.226 256 L HN 0.289 nan 8.230 nan 0.000 0.429 257 P HA 0.046 nan 4.420 nan 0.000 0.262 257 P C 0.340 177.049 177.300 -0.984 0.000 1.199 257 P CA 0.079 62.724 63.100 -0.758 0.000 0.763 257 P CB 0.597 31.519 31.700 -1.298 0.000 0.790 258 K N 2.378 122.222 120.400 -0.927 0.000 2.152 258 K HA -0.214 4.108 4.320 0.002 0.000 0.206 258 K C 1.236 177.273 176.600 -0.938 0.000 1.048 258 K CA 1.617 57.195 56.287 -1.182 0.000 0.933 258 K CB -0.086 32.119 32.500 -0.491 0.000 0.721 258 K HN 0.449 nan 8.250 nan 0.000 0.447 259 E N -0.152 119.647 120.200 -0.668 0.000 2.274 259 E HA -0.081 4.270 4.350 0.002 0.000 0.194 259 E C 1.280 177.700 176.600 -0.300 0.000 0.996 259 E CA 0.665 56.836 56.400 -0.381 0.000 0.840 259 E CB -0.030 29.471 29.700 -0.332 0.000 0.772 259 E HN 0.176 nan 8.360 nan 0.000 0.491 260 F N -0.568 118.941 119.950 -0.734 0.000 2.558 260 F HA 0.006 4.533 4.527 0.001 0.000 0.298 260 F C 1.259 176.885 175.800 -0.291 0.000 1.119 260 F CA 0.086 57.562 58.000 -0.872 0.000 1.451 260 F CB -0.496 38.063 39.000 -0.735 0.000 1.091 260 F HN 0.034 nan 8.300 nan 0.000 0.563 261 F N 0.548 120.507 119.950 0.015 0.000 2.216 261 F HA -0.114 4.414 4.527 0.001 0.000 0.300 261 F C 2.086 177.937 175.800 0.085 0.000 1.085 261 F CA 0.563 58.588 58.000 0.041 0.000 1.326 261 F CB -1.165 37.848 39.000 0.021 0.000 1.027 261 F HN -0.016 nan 8.300 nan 0.000 0.497 262 E N -0.892 119.481 120.200 0.289 0.000 2.511 262 E HA -0.094 4.257 4.350 0.002 0.000 0.196 262 E C -0.251 176.534 176.600 0.309 0.000 1.066 262 E CA 0.242 56.794 56.400 0.253 0.000 0.871 262 E CB -0.356 29.462 29.700 0.196 0.000 0.863 262 E HN 0.249 nan 8.360 nan 0.000 0.520 263 Y N 1.739 122.069 120.300 0.051 0.000 2.359 263 Y HA 0.100 4.651 4.550 0.002 0.000 0.334 263 Y C 0.620 176.510 175.900 -0.017 0.000 1.058 263 Y CA -1.086 57.006 58.100 -0.013 0.000 1.244 263 Y CB 0.368 38.779 38.460 -0.081 0.000 1.187 263 Y HN -0.153 nan 8.280 nan 0.000 0.510 264 E N 4.326 124.561 120.200 0.058 0.000 2.383 264 E HA 0.132 4.484 4.350 0.002 0.000 0.257 264 E C -0.825 175.790 176.600 0.024 0.000 1.079 264 E CA 0.125 56.540 56.400 0.026 0.000 0.934 264 E CB 0.246 29.934 29.700 -0.019 0.000 0.978 264 E HN 0.418 nan 8.360 nan 0.000 0.462 265 L N 3.163 124.405 121.223 0.032 0.000 2.334 265 L HA 0.260 4.601 4.340 0.002 0.000 0.276 265 L C 0.414 177.291 176.870 0.011 0.000 1.014 265 L CA -0.911 53.938 54.840 0.015 0.000 0.815 265 L CB 1.649 43.718 42.059 0.017 0.000 1.268 265 L HN 0.431 nan 8.230 nan 0.000 0.428 266 Q N 3.072 122.876 119.800 0.006 0.000 2.300 266 Q HA 0.028 4.369 4.340 0.002 0.000 0.280 266 Q C -1.498 174.508 176.000 0.009 0.000 1.033 266 Q CA -1.411 54.396 55.803 0.006 0.000 0.903 266 Q CB 1.017 29.758 28.738 0.005 0.000 1.195 266 Q HN 0.325 nan 8.270 nan 0.000 0.386 267 P HA -0.252 nan 4.420 nan 0.000 0.216 267 P C 0.662 177.971 177.300 0.015 0.000 1.154 267 P CA 1.494 64.602 63.100 0.014 0.000 0.865 267 P CB 0.317 32.023 31.700 0.010 0.000 0.789 268 Q N -1.029 118.776 119.800 0.008 0.000 2.084 268 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 268 Q C 2.103 178.104 176.000 0.002 0.000 0.978 268 Q CA 1.353 57.158 55.803 0.004 0.000 0.844 268 Q CB -1.172 27.562 28.738 -0.006 0.000 0.898 268 Q HN 0.122 nan 8.270 nan 0.000 0.426 269 V N 0.830 120.743 119.914 -0.001 0.000 2.307 269 V HA -0.254 3.867 4.120 0.002 0.000 0.245 269 V C 2.194 178.316 176.094 0.045 0.000 1.045 269 V CA 1.821 64.120 62.300 -0.002 0.000 1.024 269 V CB -0.575 31.238 31.823 -0.017 0.000 0.651 269 V HN 0.320 nan 8.190 nan 0.000 0.449 270 K N 0.090 120.520 120.400 0.051 0.000 2.009 270 K HA -0.257 4.065 4.320 0.002 0.000 0.210 270 K C 2.245 178.909 176.600 0.107 0.000 1.049 270 K CA 2.095 58.439 56.287 0.094 0.000 0.929 270 K CB -0.163 32.374 32.500 0.061 0.000 0.714 270 K HN 0.537 nan 8.250 nan 0.000 0.440 271 E N -0.343 119.891 120.200 0.058 0.000 2.058 271 E HA -0.215 4.136 4.350 0.002 0.000 0.194 271 E C 1.909 178.533 176.600 0.039 0.000 0.997 271 E CA 1.244 57.667 56.400 0.039 0.000 0.801 271 E CB -0.130 29.584 29.700 0.024 0.000 0.746 271 E HN 0.435 nan 8.360 nan 0.000 0.450 272 A N 0.528 123.370 122.820 0.037 0.000 1.933 272 A HA -0.199 4.123 4.320 0.002 0.000 0.218 272 A C 1.951 179.561 177.584 0.044 0.000 1.175 272 A CA 1.197 53.243 52.037 0.014 0.000 0.628 272 A CB -0.652 18.331 19.000 -0.029 0.000 0.814 272 A HN 0.371 nan 8.150 nan 0.000 0.444 273 F N 0.788 120.709 119.950 -0.048 0.000 2.128 273 F HA -0.059 4.469 4.527 0.003 0.000 0.295 273 F C 2.147 177.973 175.800 0.043 0.000 1.100 273 F CA 1.871 59.862 58.000 -0.014 0.000 1.260 273 F CB -0.396 38.590 39.000 -0.023 0.000 1.009 273 F HN 0.346 nan 8.300 nan 0.000 0.476 274 E N -0.023 120.135 120.200 -0.069 0.000 2.097 274 E HA -0.301 4.051 4.350 0.002 0.000 0.196 274 E C 2.094 178.597 176.600 -0.161 0.000 1.000 274 E CA 1.375 57.685 56.400 -0.150 0.000 0.804 274 E CB -0.514 29.165 29.700 -0.036 0.000 0.740 274 E HN 0.540 nan 8.360 nan 0.000 0.454 275 N N 0.093 118.746 118.700 -0.079 0.000 2.216 275 N HA -0.154 4.588 4.740 0.002 0.000 0.183 275 N C 1.905 177.397 175.510 -0.030 0.000 1.017 275 N CA 0.543 53.573 53.050 -0.033 0.000 0.861 275 N CB -0.072 38.425 38.487 0.016 0.000 0.986 275 N HN 0.058 nan 8.380 nan 0.000 0.428 276 F N 2.399 122.184 119.950 -0.274 0.000 2.095 276 F HA -0.157 4.371 4.527 0.002 0.000 0.298 276 F C 2.140 177.691 175.800 -0.415 0.000 1.104 276 F CA 1.233 58.964 58.000 -0.448 0.000 1.232 276 F CB -0.357 38.257 39.000 -0.642 0.000 0.987 276 F HN 0.005 nan 8.300 nan 0.000 0.475 277 I N 0.281 120.503 120.570 -0.580 0.000 2.286 277 I HA -0.234 3.937 4.170 0.002 0.000 0.245 277 I C 2.317 178.231 176.117 -0.338 0.000 1.104 277 I CA 1.240 62.187 61.300 -0.589 0.000 1.397 277 I CB -1.274 36.387 38.000 -0.565 0.000 1.072 277 I HN 0.197 nan 8.210 nan 0.000 0.417 278 K N 0.628 120.895 120.400 -0.220 0.000 2.032 278 K HA -0.236 4.086 4.320 0.002 0.000 0.209 278 K C 2.052 178.606 176.600 -0.076 0.000 1.048 278 K CA 1.572 57.791 56.287 -0.114 0.000 0.927 278 K CB -0.055 32.404 32.500 -0.068 0.000 0.712 278 K HN 0.099 nan 8.250 nan 0.000 0.441 279 E N 0.844 121.007 120.200 -0.062 0.000 2.150 279 E HA -0.065 4.287 4.350 0.002 0.000 0.193 279 E C 1.801 178.405 176.600 0.007 0.000 0.985 279 E CA 0.717 57.135 56.400 0.030 0.000 0.814 279 E CB 0.020 29.826 29.700 0.177 0.000 0.752 279 E HN 0.194 nan 8.360 nan 0.000 0.466 280 L N 0.012 121.134 121.223 -0.168 0.000 2.072 280 L HA -0.129 4.212 4.340 0.002 0.000 0.205 280 L C 2.447 179.342 176.870 0.043 0.000 1.079 280 L CA 1.267 55.987 54.840 -0.200 0.000 0.752 280 L CB -0.321 41.314 42.059 -0.706 0.000 0.906 280 L HN 0.200 nan 8.230 nan 0.000 0.436 281 E N 0.749 120.933 120.200 -0.027 0.000 2.070 281 E HA -0.282 4.069 4.350 0.002 0.000 0.197 281 E C 2.135 178.776 176.600 0.068 0.000 1.004 281 E CA 1.595 58.019 56.400 0.040 0.000 0.805 281 E CB 0.103 29.795 29.700 -0.014 0.000 0.744 281 E HN 0.296 nan 8.360 nan 0.000 0.451 282 K N 0.018 120.447 120.400 0.049 0.000 2.113 282 K HA -0.163 4.158 4.320 0.002 0.000 0.208 282 K C 1.836 178.483 176.600 0.078 0.000 1.047 282 K CA 1.378 57.697 56.287 0.054 0.000 0.928 282 K CB -0.016 32.511 32.500 0.046 0.000 0.716 282 K HN 0.175 nan 8.250 nan 0.000 0.446 283 E N -0.673 119.606 120.200 0.132 0.000 2.511 283 E HA -0.022 4.330 4.350 0.002 0.000 0.196 283 E C 0.989 177.652 176.600 0.105 0.000 1.066 283 E CA 0.734 57.227 56.400 0.155 0.000 0.871 283 E CB 0.636 30.490 29.700 0.256 0.000 0.863 283 E HN 0.547 nan 8.360 nan 0.000 0.520 284 G N 1.001 109.859 108.800 0.097 0.000 2.154 284 G HA2 -0.226 3.735 3.960 0.002 0.000 0.186 284 G HA3 -0.226 3.735 3.960 0.002 0.000 0.186 284 G C -0.104 174.756 174.900 -0.067 0.000 1.000 284 G CA -0.547 44.548 45.100 -0.007 0.000 0.664 284 G HN 0.148 nan 8.290 nan 0.000 0.513 285 F N 1.714 121.657 119.950 -0.012 0.000 2.456 285 F HA 0.445 4.974 4.527 0.002 0.000 0.358 285 F C 1.032 176.821 175.800 -0.019 0.000 1.095 285 F CA -0.132 57.858 58.000 -0.016 0.000 1.216 285 F CB 0.946 39.920 39.000 -0.043 0.000 1.125 285 F HN 0.127 nan 8.300 nan 0.000 0.549 286 E N 4.042 124.324 120.200 0.137 0.000 2.289 286 E HA 0.228 4.580 4.350 0.002 0.000 0.278 286 E C -0.967 175.693 176.600 0.100 0.000 1.032 286 E CA -0.525 55.928 56.400 0.089 0.000 0.854 286 E CB 0.612 30.344 29.700 0.053 0.000 1.046 286 E HN 0.322 nan 8.360 nan 0.000 0.409 287 I N 4.938 125.545 120.570 0.062 0.000 2.339 287 I HA 0.304 4.476 4.170 0.002 0.000 0.290 287 I C -0.125 176.016 176.117 0.041 0.000 0.994 287 I CA -0.440 60.887 61.300 0.044 0.000 1.191 287 I CB 1.101 39.106 38.000 0.008 0.000 1.343 287 I HN 0.448 nan 8.210 nan 0.000 0.458 288 K N 5.106 125.534 120.400 0.046 0.000 2.422 288 K HA 0.437 4.759 4.320 0.002 0.000 0.251 288 K C -0.542 176.079 176.600 0.035 0.000 0.933 288 K CA -0.819 55.489 56.287 0.037 0.000 0.798 288 K CB 2.625 35.142 32.500 0.028 0.000 1.238 288 K HN 0.441 nan 8.250 nan 0.000 0.428 289 E N 2.063 122.287 120.200 0.039 0.000 2.316 289 E HA 0.141 4.492 4.350 0.002 0.000 0.275 289 E C -0.131 176.431 176.600 -0.065 0.000 1.029 289 E CA -0.360 56.054 56.400 0.024 0.000 0.871 289 E CB 1.108 30.854 29.700 0.077 0.000 1.022 289 E HN 0.327 nan 8.360 nan 0.000 0.418 290 V N -0.229 119.592 119.914 -0.155 0.000 3.019 290 V HA 0.613 4.734 4.120 0.002 0.000 0.317 290 V C -0.123 175.785 176.094 -0.310 0.000 1.094 290 V CA -0.923 61.248 62.300 -0.215 0.000 1.000 290 V CB 2.112 33.790 31.823 -0.242 0.000 1.060 290 V HN 0.452 nan 8.190 nan 0.000 0.443 291 S N 2.048 117.569 115.700 -0.299 0.000 2.475 291 S HA 0.773 5.245 4.470 0.002 0.000 0.298 291 S C -0.492 173.859 174.600 -0.415 0.000 1.119 291 S CA -0.504 57.493 58.200 -0.338 0.000 1.085 291 S CB 0.946 64.000 63.200 -0.242 0.000 1.028 291 S HN 0.669 nan 8.310 nan 0.000 0.489 292 L N 4.451 125.381 121.223 -0.489 0.000 2.457 292 L HA 0.328 4.669 4.340 0.002 0.000 0.252 292 L C -1.786 174.870 176.870 -0.357 0.000 1.132 292 L CA -1.712 52.828 54.840 -0.500 0.000 0.938 292 L CB 1.408 43.011 42.059 -0.759 0.000 1.246 292 L HN 0.419 nan 8.230 nan 0.000 0.476 293 P HA -0.168 nan 4.420 nan 0.000 0.221 293 P C 0.706 177.794 177.300 -0.353 0.000 1.145 293 P CA 1.534 64.416 63.100 -0.363 0.000 0.795 293 P CB 0.184 31.612 31.700 -0.454 0.000 0.775 294 H N -1.550 117.528 119.070 0.014 0.000 2.740 294 H HA 0.057 4.615 4.556 0.002 0.000 0.265 294 H C 1.890 177.339 175.328 0.201 0.000 0.978 294 H CA 0.085 56.249 56.048 0.195 0.000 1.198 294 H CB -0.317 29.517 29.762 0.120 0.000 1.467 294 H HN -0.110 nan 8.280 nan 0.000 0.511 295 V N 1.039 121.029 119.914 0.127 0.000 2.370 295 V HA -0.375 3.747 4.120 0.002 0.000 0.252 295 V C 2.169 178.406 176.094 0.239 0.000 1.068 295 V CA 2.246 64.653 62.300 0.177 0.000 1.061 295 V CB -0.729 31.150 31.823 0.093 0.000 0.656 295 V HN 0.488 nan 8.190 nan 0.000 0.455 296 K N -0.017 120.459 120.400 0.127 0.000 2.281 296 K HA -0.194 4.127 4.320 0.002 0.000 0.203 296 K C 1.857 178.389 176.600 -0.114 0.000 1.046 296 K CA 2.160 58.450 56.287 0.004 0.000 0.938 296 K CB -0.719 31.678 32.500 -0.172 0.000 0.737 296 K HN 0.524 nan 8.250 nan 0.000 0.458 297 Y N 1.587 121.953 120.300 0.111 0.000 2.529 297 Y HA 0.106 4.656 4.550 0.000 0.000 0.290 297 Y C 2.211 178.162 175.900 0.084 0.000 1.177 297 Y CA 0.266 58.415 58.100 0.082 0.000 1.305 297 Y CB 0.141 38.648 38.460 0.078 0.000 1.047 297 Y HN 0.101 nan 8.280 nan 0.000 0.522 298 S N 0.222 116.056 115.700 0.223 0.000 2.365 298 S HA -0.192 4.280 4.470 0.002 0.000 0.225 298 S C 2.030 176.716 174.600 0.143 0.000 1.039 298 S CA 1.295 59.599 58.200 0.174 0.000 1.033 298 S CB -0.301 63.005 63.200 0.176 0.000 0.887 298 S HN 0.323 nan 8.310 nan 0.000 0.447 299 I N 2.056 122.705 120.570 0.132 0.000 2.099 299 I HA -0.100 4.071 4.170 0.002 0.000 0.239 299 I C -0.818 175.458 176.117 0.266 0.000 1.066 299 I CA 1.412 62.823 61.300 0.185 0.000 1.324 299 I CB -2.567 35.519 38.000 0.144 0.000 1.037 299 I HN 0.182 nan 8.210 nan 0.000 0.401 300 P HA -0.105 nan 4.420 nan 0.000 0.215 300 P C 1.810 179.200 177.300 0.149 0.000 1.153 300 P CA 1.710 64.920 63.100 0.184 0.000 0.853 300 P CB -0.204 31.592 31.700 0.160 0.000 0.788 301 T N -1.572 113.055 114.554 0.122 0.000 2.708 301 T HA -0.208 4.144 4.350 0.002 0.000 0.266 301 T C 1.676 176.385 174.700 0.016 0.000 1.037 301 T CA 1.292 63.419 62.100 0.044 0.000 1.146 301 T CB -1.096 67.794 68.868 0.037 0.000 0.865 301 T HN 0.103 nan 8.240 nan 0.000 0.435 302 Y N 0.294 120.531 120.300 -0.104 0.000 2.242 302 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 302 Y C 1.382 177.077 175.900 -0.342 0.000 1.137 302 Y CA 1.054 58.993 58.100 -0.269 0.000 1.181 302 Y CB -0.153 38.072 38.460 -0.392 0.000 0.989 302 Y HN 0.217 nan 8.280 nan 0.000 0.527 303 Y N -0.305 120.039 120.300 0.073 0.000 2.462 303 Y HA 0.131 4.682 4.550 0.002 0.000 0.293 303 Y C 1.290 177.187 175.900 -0.005 0.000 1.195 303 Y CA 0.205 58.289 58.100 -0.026 0.000 1.276 303 Y CB -0.128 38.289 38.460 -0.072 0.000 1.082 303 Y HN 0.172 nan 8.280 nan 0.000 0.514 304 I N -1.954 118.665 120.570 0.081 0.000 3.366 304 I HA -0.083 4.088 4.170 0.002 0.000 0.267 304 I C 1.761 177.916 176.117 0.064 0.000 1.149 304 I CA 0.331 61.703 61.300 0.119 0.000 1.436 304 I CB 0.016 38.084 38.000 0.114 0.000 1.379 304 I HN -0.009 nan 8.210 nan 0.000 0.460 305 I N 1.440 121.971 120.570 -0.065 0.000 2.099 305 I HA -0.322 3.849 4.170 0.002 0.000 0.239 305 I C 2.828 178.855 176.117 -0.151 0.000 1.066 305 I CA 1.808 63.064 61.300 -0.073 0.000 1.324 305 I CB -0.462 37.392 38.000 -0.243 0.000 1.037 305 I HN 0.210 nan 8.210 nan 0.000 0.401 306 A N 1.032 123.566 122.820 -0.477 0.000 1.851 306 A HA -0.154 4.167 4.320 0.002 0.000 0.216 306 A C 0.126 177.648 177.584 -0.103 0.000 1.195 306 A CA 2.072 53.777 52.037 -0.554 0.000 0.622 306 A CB -2.121 16.216 19.000 -1.105 0.000 0.831 306 A HN 0.269 nan 8.150 nan 0.000 0.444 307 P HA -0.107 nan 4.420 nan 0.000 0.216 307 P C 1.706 179.018 177.300 0.022 0.000 1.150 307 P CA 1.791 64.923 63.100 0.055 0.000 0.843 307 P CB -0.096 31.650 31.700 0.078 0.000 0.787 308 S N -0.346 115.367 115.700 0.021 0.000 2.338 308 S HA -0.173 4.299 4.470 0.002 0.000 0.218 308 S C 1.797 176.343 174.600 -0.090 0.000 1.032 308 S CA 1.290 59.472 58.200 -0.030 0.000 0.999 308 S CB -0.870 62.337 63.200 0.011 0.000 0.905 308 S HN 0.347 nan 8.310 nan 0.000 0.439 309 E N 1.443 121.605 120.200 -0.063 0.000 2.110 309 E HA -0.119 4.233 4.350 0.002 0.000 0.193 309 E C 2.318 178.902 176.600 -0.026 0.000 0.988 309 E CA 1.004 57.364 56.400 -0.067 0.000 0.804 309 E CB -0.277 29.388 29.700 -0.058 0.000 0.745 309 E HN 0.500 nan 8.360 nan 0.000 0.458 310 A N 1.780 124.622 122.820 0.037 0.000 1.933 310 A HA -0.213 4.108 4.320 0.002 0.000 0.218 310 A C 2.389 179.925 177.584 -0.079 0.000 1.175 310 A CA 1.938 54.009 52.037 0.057 0.000 0.628 310 A CB -0.635 18.446 19.000 0.135 0.000 0.814 310 A HN 0.338 nan 8.150 nan 0.000 0.444 311 S N -1.001 114.647 115.700 -0.087 0.000 2.402 311 S HA -0.125 4.346 4.470 0.002 0.000 0.229 311 S C 2.120 176.653 174.600 -0.112 0.000 1.021 311 S CA 1.698 59.827 58.200 -0.118 0.000 0.974 311 S CB -0.623 62.521 63.200 -0.093 0.000 0.800 311 S HN 0.469 nan 8.310 nan 0.000 0.484 312 S N 2.007 117.645 115.700 -0.103 0.000 2.357 312 S HA 0.001 4.473 4.470 0.002 0.000 0.221 312 S C 1.851 176.395 174.600 -0.093 0.000 1.031 312 S CA 1.000 59.138 58.200 -0.104 0.000 0.982 312 S CB -0.690 62.443 63.200 -0.112 0.000 0.853 312 S HN 0.614 nan 8.310 nan 0.000 0.458 313 N N 0.842 119.500 118.700 -0.070 0.000 2.459 313 N HA 0.044 4.786 4.740 0.002 0.000 0.181 313 N C 0.679 176.152 175.510 -0.063 0.000 1.046 313 N CA 0.548 53.568 53.050 -0.050 0.000 0.904 313 N CB -0.152 38.339 38.487 0.007 0.000 0.964 313 N HN 0.297 nan 8.380 nan 0.000 0.444 314 L N -0.011 121.164 121.223 -0.080 0.000 2.667 314 L HA 0.298 4.639 4.340 0.002 0.000 0.232 314 L C 1.792 178.691 176.870 0.047 0.000 1.138 314 L CA -0.007 54.844 54.840 0.017 0.000 0.921 314 L CB -0.263 41.645 42.059 -0.252 0.000 1.180 314 L HN -0.051 nan 8.230 nan 0.000 0.487 315 A N 0.564 123.332 122.820 -0.086 0.000 2.070 315 A HA -0.173 4.148 4.320 0.002 0.000 0.220 315 A C 2.350 179.837 177.584 -0.160 0.000 1.159 315 A CA 1.413 53.386 52.037 -0.107 0.000 0.656 315 A CB -0.443 18.477 19.000 -0.134 0.000 0.800 315 A HN 0.558 nan 8.150 nan 0.000 0.453 316 R N -1.835 118.490 120.500 -0.292 0.000 2.275 316 R HA 0.012 4.353 4.340 0.002 0.000 0.199 316 R C -0.603 175.437 176.300 -0.434 0.000 0.989 316 R CA 0.146 56.009 56.100 -0.394 0.000 1.016 316 R CB -0.347 29.675 30.300 -0.463 0.000 0.918 316 R HN 0.399 nan 8.270 nan 0.000 0.473 317 Y N 2.840 123.167 120.300 0.045 0.000 2.556 317 Y HA 0.153 4.704 4.550 0.002 0.000 0.352 317 Y C -0.019 175.860 175.900 -0.034 0.000 1.006 317 Y CA -0.978 57.150 58.100 0.047 0.000 1.277 317 Y CB 0.803 39.354 38.460 0.151 0.000 1.136 317 Y HN 0.291 nan 8.280 nan 0.000 0.523 318 D N -0.417 119.999 120.400 0.026 0.000 2.480 318 D HA 0.131 4.773 4.640 0.002 0.000 0.276 318 D C 1.492 177.824 176.300 0.054 0.000 1.294 318 D CA 0.318 54.362 54.000 0.075 0.000 0.829 318 D CB -0.033 40.811 40.800 0.073 0.000 1.242 318 D HN 0.572 nan 8.370 nan 0.000 0.513 319 G N 0.376 109.152 108.800 -0.040 0.000 2.184 319 G HA2 -0.340 3.622 3.960 0.002 0.000 0.264 319 G HA3 -0.340 3.622 3.960 0.002 0.000 0.264 319 G C 0.975 175.792 174.900 -0.137 0.000 0.975 319 G CA 0.724 45.765 45.100 -0.098 0.000 0.642 319 G HN 0.376 nan 8.290 nan 0.000 0.536 320 V N -0.200 119.628 119.914 -0.143 0.000 2.403 320 V HA 0.101 4.223 4.120 0.002 0.000 0.239 320 V C 2.566 178.579 176.094 -0.136 0.000 1.041 320 V CA 2.333 64.550 62.300 -0.137 0.000 1.051 320 V CB -0.304 31.463 31.823 -0.093 0.000 0.704 320 V HN 0.370 nan 8.190 nan 0.000 0.472 321 R N -1.084 119.264 120.500 -0.252 0.000 2.237 321 R HA 0.244 4.585 4.340 0.002 0.000 0.195 321 R C -0.042 176.278 176.300 0.033 0.000 0.956 321 R CA 0.420 56.428 56.100 -0.154 0.000 1.029 321 R CB 0.364 30.559 30.300 -0.175 0.000 0.972 321 R HN 0.718 nan 8.270 nan 0.000 0.493 322 Y N -4.222 116.155 120.300 0.128 0.000 2.779 322 Y HA 0.537 5.088 4.550 0.002 0.000 0.340 322 Y C 0.216 176.230 175.900 0.192 0.000 1.252 322 Y CA -1.180 57.047 58.100 0.212 0.000 1.072 322 Y CB 0.286 38.956 38.460 0.350 0.000 1.343 322 Y HN 0.083 nan 8.280 nan 0.000 0.450 323 G N 0.264 109.385 108.800 0.534 0.000 2.645 323 G HA2 -0.313 3.649 3.960 0.002 0.000 0.246 323 G HA3 -0.313 3.649 3.960 0.002 0.000 0.246 323 G C -1.097 173.968 174.900 0.275 0.000 1.322 323 G CA -0.012 45.335 45.100 0.412 0.000 0.898 323 G HN 1.363 nan 8.290 nan 0.000 0.573 324 Y N 1.569 121.940 120.300 0.119 0.000 2.497 324 Y HA 0.548 5.099 4.550 0.003 0.000 0.334 324 Y C 0.882 176.796 175.900 0.023 0.000 1.199 324 Y CA 0.821 58.957 58.100 0.059 0.000 1.425 324 Y CB 0.577 39.051 38.460 0.023 0.000 1.291 324 Y HN 0.761 nan 8.280 nan 0.000 0.562 325 R N 4.572 124.692 120.500 -0.634 0.000 2.538 325 R HA 0.682 5.023 4.340 0.002 0.000 0.292 325 R C -1.169 174.676 176.300 -0.759 0.000 1.008 325 R CA -0.608 55.170 56.100 -0.536 0.000 0.896 325 R CB 1.128 31.273 30.300 -0.259 0.000 1.187 325 R HN 0.889 nan 8.270 nan 0.000 0.440 326 A N 3.240 125.779 122.820 -0.467 0.000 2.555 326 A HA 0.071 4.392 4.320 0.002 0.000 0.233 326 A C 0.386 177.976 177.584 0.010 0.000 1.060 326 A CA 0.225 52.160 52.037 -0.169 0.000 0.759 326 A CB 0.394 19.432 19.000 0.063 0.000 0.995 326 A HN 0.969 nan 8.150 nan 0.000 0.506 327 K N 0.414 120.835 120.400 0.035 0.000 2.137 327 K HA -0.014 4.308 4.320 0.002 0.000 0.202 327 K C 0.004 176.609 176.600 0.007 0.000 1.052 327 K CA 0.995 57.303 56.287 0.035 0.000 0.961 327 K CB 0.105 32.612 32.500 0.012 0.000 0.741 327 K HN 0.799 nan 8.250 nan 0.000 0.452 328 E N 0.384 120.615 120.200 0.051 0.000 2.133 328 E HA 0.247 4.599 4.350 0.002 0.000 0.274 328 E C -1.395 175.253 176.600 0.081 0.000 0.930 328 E CA -0.649 55.726 56.400 -0.042 0.000 0.770 328 E CB 1.256 30.957 29.700 0.001 0.000 1.104 328 E HN 0.067 nan 8.360 nan 0.000 0.403 329 Y N -0.589 119.708 120.300 -0.005 0.000 2.521 329 Y HA 0.342 4.894 4.550 0.002 0.000 0.328 329 Y C -0.237 175.665 175.900 0.004 0.000 1.151 329 Y CA -1.059 57.044 58.100 0.004 0.000 1.054 329 Y CB 0.852 39.304 38.460 -0.013 0.000 1.338 329 Y HN 0.188 nan 8.280 nan 0.000 0.453 330 K N 0.633 121.131 120.400 0.165 0.000 2.352 330 K HA 0.235 4.557 4.320 0.002 0.000 0.194 330 K C -0.831 175.854 176.600 0.141 0.000 1.038 330 K CA 0.509 56.849 56.287 0.090 0.000 1.023 330 K CB 0.368 32.905 32.500 0.062 0.000 0.840 330 K HN 0.611 nan 8.250 nan 0.000 0.519 331 D N -0.735 119.796 120.400 0.219 0.000 2.579 331 D HA 0.103 4.745 4.640 0.002 0.000 0.257 331 D C 0.288 176.653 176.300 0.107 0.000 1.176 331 D CA -0.668 53.430 54.000 0.163 0.000 0.914 331 D CB 1.502 42.395 40.800 0.155 0.000 1.431 331 D HN -0.208 nan 8.370 nan 0.000 0.454 332 I N 0.358 120.937 120.570 0.015 0.000 2.286 332 I HA -0.132 4.039 4.170 0.002 0.000 0.248 332 I C 1.856 177.893 176.117 -0.133 0.000 1.115 332 I CA 1.269 62.454 61.300 -0.192 0.000 1.392 332 I CB -0.120 37.769 38.000 -0.185 0.000 1.065 332 I HN 0.447 nan 8.210 nan 0.000 0.418 333 F N 1.353 121.299 119.950 -0.006 0.000 2.075 333 F HA -0.235 4.294 4.527 0.002 0.000 0.297 333 F C 2.431 178.279 175.800 0.081 0.000 1.113 333 F CA 2.075 60.140 58.000 0.107 0.000 1.218 333 F CB -0.309 38.747 39.000 0.093 0.000 0.984 333 F HN 0.082 nan 8.300 nan 0.000 0.472 334 E N 0.053 120.460 120.200 0.344 0.000 2.077 334 E HA -0.293 4.058 4.350 0.002 0.000 0.193 334 E C 2.280 178.899 176.600 0.032 0.000 0.989 334 E CA 1.508 58.045 56.400 0.229 0.000 0.800 334 E CB -0.296 29.559 29.700 0.258 0.000 0.746 334 E HN 0.519 nan 8.360 nan 0.000 0.452 335 M N -0.043 119.458 119.600 -0.166 0.000 2.080 335 M HA -0.248 4.233 4.480 0.002 0.000 0.260 335 M C 1.803 177.923 176.300 -0.300 0.000 1.068 335 M CA 1.671 56.651 55.300 -0.533 0.000 1.109 335 M CB -0.180 31.799 32.600 -1.035 0.000 1.342 335 M HN 0.102 nan 8.290 nan 0.000 0.405 336 Y N 0.292 120.437 120.300 -0.258 0.000 2.070 336 Y HA -0.177 4.374 4.550 0.003 0.000 0.280 336 Y C 2.749 178.519 175.900 -0.216 0.000 1.148 336 Y CA 1.783 59.734 58.100 -0.248 0.000 1.125 336 Y CB -1.328 36.946 38.460 -0.311 0.000 0.975 336 Y HN 0.389 nan 8.280 nan 0.000 0.492 337 A N -0.407 122.355 122.820 -0.096 0.000 2.066 337 A HA -0.105 4.216 4.320 0.002 0.000 0.218 337 A C 2.273 179.865 177.584 0.014 0.000 1.157 337 A CA 1.150 53.123 52.037 -0.107 0.000 0.670 337 A CB -0.377 18.489 19.000 -0.224 0.000 0.804 337 A HN 0.406 nan 8.150 nan 0.000 0.453 338 R N -1.213 119.310 120.500 0.038 0.000 2.090 338 R HA -0.016 4.326 4.340 0.002 0.000 0.219 338 R C 2.164 178.528 176.300 0.107 0.000 1.100 338 R CA 1.445 57.597 56.100 0.085 0.000 0.991 338 R CB -0.646 29.720 30.300 0.111 0.000 0.893 338 R HN 0.462 nan 8.270 nan 0.000 0.443 339 T N 1.143 115.736 114.554 0.065 0.000 2.699 339 T HA -0.187 4.164 4.350 0.002 0.000 0.268 339 T C 1.822 176.579 174.700 0.095 0.000 1.036 339 T CA 1.549 63.719 62.100 0.116 0.000 1.147 339 T CB -0.135 68.735 68.868 0.004 0.000 0.862 339 T HN 0.280 nan 8.240 nan 0.000 0.446 340 R N 0.570 121.077 120.500 0.011 0.000 2.080 340 R HA 0.045 4.387 4.340 0.002 0.000 0.222 340 R C 2.505 178.837 176.300 0.053 0.000 1.107 340 R CA 1.056 57.112 56.100 -0.074 0.000 0.980 340 R CB -0.239 30.113 30.300 0.088 0.000 0.879 340 R HN 0.387 nan 8.270 nan 0.000 0.439 341 D N 0.964 121.422 120.400 0.097 0.000 2.178 341 D HA -0.181 4.460 4.640 0.002 0.000 0.201 341 D C 1.168 177.515 176.300 0.079 0.000 0.980 341 D CA 1.186 55.253 54.000 0.110 0.000 0.842 341 D CB 0.310 41.167 40.800 0.094 0.000 0.948 341 D HN 0.309 nan 8.370 nan 0.000 0.472 342 E N -0.690 119.549 120.200 0.064 0.000 2.170 342 E HA 0.015 4.367 4.350 0.002 0.000 0.191 342 E C 1.974 178.468 176.600 -0.177 0.000 0.981 342 E CA 0.566 56.976 56.400 0.017 0.000 0.830 342 E CB 0.135 29.929 29.700 0.157 0.000 0.775 342 E HN 0.261 nan 8.360 nan 0.000 0.470 343 G N 0.430 109.089 108.800 -0.235 0.000 2.492 343 G HA2 -0.046 3.915 3.960 0.002 0.000 0.214 343 G HA3 -0.046 3.915 3.960 0.002 0.000 0.214 343 G C 0.244 174.993 174.900 -0.252 0.000 1.147 343 G CA -0.154 44.688 45.100 -0.430 0.000 0.809 343 G HN -0.022 nan 8.290 nan 0.000 0.533 344 F N 1.488 121.424 119.950 -0.025 0.000 2.396 344 F HA 0.595 5.123 4.527 0.003 0.000 0.343 344 F C 1.163 176.941 175.800 -0.037 0.000 1.104 344 F CA -1.402 56.595 58.000 -0.005 0.000 1.161 344 F CB 0.997 40.007 39.000 0.016 0.000 1.146 344 F HN 0.071 nan 8.300 nan 0.000 0.522 345 G N 3.211 112.113 108.800 0.171 0.000 2.651 345 G HA2 0.271 4.232 3.960 0.002 0.000 0.260 345 G HA3 0.271 4.232 3.960 0.002 0.000 0.260 345 G C -1.748 173.173 174.900 0.035 0.000 1.216 345 G CA -0.924 44.215 45.100 0.066 0.000 0.913 345 G HN 0.441 nan 8.290 nan 0.000 0.535 346 P HA -0.080 nan 4.420 nan 0.000 0.216 346 P C 1.252 178.481 177.300 -0.117 0.000 1.153 346 P CA 1.095 64.191 63.100 -0.006 0.000 0.844 346 P CB 0.366 32.104 31.700 0.063 0.000 0.787 347 E N 0.415 120.430 120.200 -0.308 0.000 2.077 347 E HA -0.106 4.245 4.350 0.002 0.000 0.193 347 E C 2.028 178.465 176.600 -0.272 0.000 0.989 347 E CA 0.951 57.082 56.400 -0.447 0.000 0.800 347 E CB -1.319 27.759 29.700 -1.036 0.000 0.746 347 E HN -0.083 nan 8.360 nan 0.000 0.452 348 V N 1.051 120.815 119.914 -0.250 0.000 2.255 348 V HA -0.302 3.819 4.120 0.002 0.000 0.247 348 V C 2.290 178.219 176.094 -0.276 0.000 1.051 348 V CA 2.336 64.473 62.300 -0.271 0.000 1.018 348 V CB -0.498 31.186 31.823 -0.232 0.000 0.641 348 V HN 0.269 nan 8.190 nan 0.000 0.445 349 K N -0.422 119.875 120.400 -0.173 0.000 2.103 349 K HA -0.200 4.121 4.320 0.002 0.000 0.207 349 K C 2.398 178.940 176.600 -0.097 0.000 1.048 349 K CA 1.516 57.735 56.287 -0.114 0.000 0.930 349 K CB -0.280 32.216 32.500 -0.005 0.000 0.716 349 K HN 0.360 nan 8.250 nan 0.000 0.444 350 R N 0.501 120.950 120.500 -0.085 0.000 2.091 350 R HA -0.105 4.236 4.340 0.002 0.000 0.238 350 R C 2.302 178.580 176.300 -0.036 0.000 1.136 350 R CA 1.439 57.509 56.100 -0.049 0.000 0.959 350 R CB -0.068 30.214 30.300 -0.031 0.000 0.856 350 R HN 0.196 nan 8.270 nan 0.000 0.437 351 R N -0.104 120.356 120.500 -0.067 0.000 2.127 351 R HA 0.055 4.397 4.340 0.002 0.000 0.217 351 R C 2.283 178.540 176.300 -0.072 0.000 1.074 351 R CA 0.692 56.768 56.100 -0.040 0.000 0.991 351 R CB -0.126 30.143 30.300 -0.051 0.000 0.895 351 R HN 0.216 nan 8.270 nan 0.000 0.450 352 I N 0.968 121.451 120.570 -0.145 0.000 2.163 352 I HA -0.325 3.846 4.170 0.002 0.000 0.243 352 I C 2.504 178.578 176.117 -0.072 0.000 1.085 352 I CA 1.402 62.614 61.300 -0.147 0.000 1.347 352 I CB -0.219 37.646 38.000 -0.226 0.000 1.044 352 I HN 0.139 nan 8.210 nan 0.000 0.408 353 M N -0.257 119.311 119.600 -0.053 0.000 2.067 353 M HA -0.220 4.262 4.480 0.002 0.000 0.260 353 M C 2.546 178.851 176.300 0.008 0.000 1.069 353 M CA 1.803 57.088 55.300 -0.025 0.000 1.117 353 M CB -1.085 31.495 32.600 -0.034 0.000 1.334 353 M HN 0.259 nan 8.290 nan 0.000 0.407 354 L N 0.754 121.986 121.223 0.015 0.000 2.042 354 L HA -0.094 4.247 4.340 0.002 0.000 0.210 354 L C 2.474 179.408 176.870 0.106 0.000 1.076 354 L CA 2.175 57.058 54.840 0.072 0.000 0.749 354 L CB -1.146 40.963 42.059 0.083 0.000 0.893 354 L HN 0.319 nan 8.230 nan 0.000 0.432 355 G N -2.019 106.809 108.800 0.047 0.000 2.459 355 G HA2 -0.354 3.608 3.960 0.002 0.000 0.217 355 G HA3 -0.354 3.608 3.960 0.002 0.000 0.217 355 G C 1.572 176.471 174.900 -0.001 0.000 1.183 355 G CA 1.332 46.443 45.100 0.019 0.000 0.776 355 G HN 0.497 nan 8.290 nan 0.000 0.552 356 T N -1.663 112.889 114.554 -0.004 0.000 2.962 356 T HA -0.054 4.298 4.350 0.002 0.000 0.270 356 T C 2.039 176.750 174.700 0.020 0.000 1.088 356 T CA 1.287 63.380 62.100 -0.011 0.000 1.127 356 T CB -0.303 68.552 68.868 -0.020 0.000 0.883 356 T HN 0.239 nan 8.240 nan 0.000 0.493 357 F N 2.094 121.978 119.950 -0.110 0.000 2.098 357 F HA 0.230 4.757 4.527 0.001 0.000 0.294 357 F C 2.619 178.315 175.800 -0.173 0.000 1.107 357 F CA 1.117 59.006 58.000 -0.186 0.000 1.234 357 F CB -0.654 38.177 39.000 -0.282 0.000 1.002 357 F HN 0.241 nan 8.300 nan 0.000 0.472 358 A N 0.355 123.034 122.820 -0.235 0.000 2.070 358 A HA -0.092 4.230 4.320 0.002 0.000 0.220 358 A C 2.034 179.591 177.584 -0.044 0.000 1.159 358 A CA 1.616 53.524 52.037 -0.214 0.000 0.656 358 A CB -1.016 18.053 19.000 0.115 0.000 0.800 358 A HN 0.554 nan 8.150 nan 0.000 0.453 359 L N 0.178 121.378 121.223 -0.038 0.000 2.554 359 L HA 0.061 4.402 4.340 0.002 0.000 0.225 359 L C 1.216 178.088 176.870 0.003 0.000 1.104 359 L CA 0.281 55.147 54.840 0.043 0.000 0.866 359 L CB -0.108 41.906 42.059 -0.075 0.000 1.047 359 L HN 0.433 nan 8.230 nan 0.000 0.468 360 S N 1.154 116.819 115.700 -0.058 0.000 2.549 360 S HA 0.367 4.838 4.470 0.002 0.000 0.286 360 S C 0.452 175.067 174.600 0.024 0.000 1.314 360 S CA -0.596 57.590 58.200 -0.023 0.000 1.062 360 S CB 1.037 64.234 63.200 -0.004 0.000 0.865 360 S HN 0.185 nan 8.310 nan 0.000 0.498 361 A N 2.800 125.619 122.820 -0.001 0.000 2.498 361 A HA 0.554 4.876 4.320 0.002 0.000 0.239 361 A C 1.557 179.116 177.584 -0.042 0.000 1.068 361 A CA 0.089 52.117 52.037 -0.016 0.000 0.766 361 A CB -1.071 17.904 19.000 -0.043 0.000 1.003 361 A HN 2.418 nan 8.150 nan 0.000 0.497 362 G N 0.219 108.955 108.800 -0.108 0.000 2.284 362 G HA2 -0.294 3.667 3.960 0.002 0.000 0.230 362 G HA3 -0.294 3.667 3.960 0.002 0.000 0.230 362 G C 0.514 175.031 174.900 -0.639 0.000 1.021 362 G CA 0.971 45.867 45.100 -0.340 0.000 0.619 362 G HN 0.915 nan 8.290 nan 0.000 0.510 363 Y N -1.498 118.744 120.300 -0.096 0.000 2.432 363 Y HA 0.354 4.905 4.550 0.001 0.000 0.252 363 Y C 2.022 177.909 175.900 -0.022 0.000 1.097 363 Y CA 0.230 58.226 58.100 -0.174 0.000 1.250 363 Y CB -0.287 37.709 38.460 -0.774 0.000 1.245 363 Y HN 0.289 nan 8.280 nan 0.000 0.522 364 Y N 1.706 122.009 120.300 0.006 0.000 2.128 364 Y HA -0.289 4.263 4.550 0.003 0.000 0.284 364 Y C 1.693 177.656 175.900 0.103 0.000 1.154 364 Y CA 2.099 60.231 58.100 0.053 0.000 1.149 364 Y CB -0.112 38.353 38.460 0.008 0.000 0.976 364 Y HN 0.020 nan 8.280 nan 0.000 0.505 365 D N 0.113 120.532 120.400 0.033 0.000 2.117 365 D HA -0.159 4.482 4.640 0.002 0.000 0.197 365 D C 2.131 178.382 176.300 -0.082 0.000 0.987 365 D CA 1.625 55.586 54.000 -0.066 0.000 0.829 365 D CB -0.465 40.348 40.800 0.021 0.000 0.961 365 D HN 0.493 nan 8.370 nan 0.000 0.460 366 A N -1.304 121.531 122.820 0.025 0.000 2.123 366 A HA -0.001 4.320 4.320 0.002 0.000 0.214 366 A C 1.302 178.815 177.584 -0.118 0.000 1.152 366 A CA 0.627 52.664 52.037 -0.000 0.000 0.728 366 A CB -0.161 18.902 19.000 0.104 0.000 0.814 366 A HN 0.160 nan 8.150 nan 0.000 0.464 367 Y N -2.914 117.346 120.300 -0.067 0.000 2.581 367 Y HA 0.169 4.720 4.550 0.003 0.000 0.221 367 Y C 2.132 177.971 175.900 -0.100 0.000 1.013 367 Y CA 0.917 58.991 58.100 -0.042 0.000 1.293 367 Y CB -1.055 37.398 38.460 -0.013 0.000 1.082 367 Y HN 0.221 nan 8.280 nan 0.000 0.482 368 Y N 0.378 120.623 120.300 -0.093 0.000 2.114 368 Y HA -0.247 4.305 4.550 0.003 0.000 0.284 368 Y C 2.348 178.030 175.900 -0.363 0.000 1.143 368 Y CA 1.637 59.608 58.100 -0.214 0.000 1.135 368 Y CB -0.670 37.691 38.460 -0.165 0.000 0.980 368 Y HN 0.216 nan 8.280 nan 0.000 0.499 369 L N 0.982 121.852 121.223 -0.588 0.000 2.017 369 L HA -0.159 4.183 4.340 0.002 0.000 0.208 369 L C 2.391 179.057 176.870 -0.341 0.000 1.073 369 L CA 2.282 56.815 54.840 -0.512 0.000 0.745 369 L CB -1.119 40.629 42.059 -0.518 0.000 0.894 369 L HN 0.183 nan 8.230 nan 0.000 0.432 370 K N 0.075 120.308 120.400 -0.279 0.000 2.034 370 K HA -0.200 4.121 4.320 0.002 0.000 0.214 370 K C 1.999 178.455 176.600 -0.241 0.000 1.051 370 K CA 2.076 58.227 56.287 -0.225 0.000 0.931 370 K CB -0.832 31.545 32.500 -0.204 0.000 0.715 370 K HN 0.444 nan 8.250 nan 0.000 0.446 371 A N 0.326 122.989 122.820 -0.263 0.000 1.933 371 A HA -0.183 4.138 4.320 0.002 0.000 0.218 371 A C 2.097 179.506 177.584 -0.292 0.000 1.175 371 A CA 1.603 53.491 52.037 -0.248 0.000 0.628 371 A CB -0.499 18.364 19.000 -0.227 0.000 0.814 371 A HN 0.439 nan 8.150 nan 0.000 0.444 372 Q N -0.272 119.292 119.800 -0.394 0.000 2.230 372 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 372 Q C 1.856 177.713 176.000 -0.239 0.000 0.963 372 Q CA 1.301 56.886 55.803 -0.362 0.000 0.866 372 Q CB -0.135 28.342 28.738 -0.435 0.000 0.931 372 Q HN 0.737 nan 8.270 nan 0.000 0.452 373 K N -0.190 120.077 120.400 -0.222 0.000 2.007 373 K HA -0.039 4.282 4.320 0.002 0.000 0.206 373 K C 2.133 178.618 176.600 -0.193 0.000 1.047 373 K CA 1.028 57.206 56.287 -0.181 0.000 0.937 373 K CB -0.067 32.333 32.500 -0.167 0.000 0.718 373 K HN -0.062 nan 8.250 nan 0.000 0.438 374 V N 1.919 121.706 119.914 -0.211 0.000 2.453 374 V HA -0.280 3.842 4.120 0.002 0.000 0.252 374 V C 2.366 178.360 176.094 -0.166 0.000 1.068 374 V CA 1.746 63.912 62.300 -0.224 0.000 1.070 374 V CB -0.615 31.083 31.823 -0.207 0.000 0.664 374 V HN 0.322 nan 8.190 nan 0.000 0.461 375 R N 0.205 120.618 120.500 -0.145 0.000 2.096 375 R HA -0.187 4.154 4.340 0.002 0.000 0.235 375 R C 2.521 178.771 176.300 -0.084 0.000 1.127 375 R CA 1.848 57.885 56.100 -0.105 0.000 0.968 375 R CB -0.221 29.993 30.300 -0.144 0.000 0.861 375 R HN 0.486 nan 8.270 nan 0.000 0.440 376 R N 0.436 120.871 120.500 -0.107 0.000 2.092 376 R HA -0.055 4.286 4.340 0.002 0.000 0.231 376 R C 2.230 178.479 176.300 -0.085 0.000 1.119 376 R CA 1.105 57.158 56.100 -0.079 0.000 0.970 376 R CB -0.227 30.022 30.300 -0.085 0.000 0.864 376 R HN 0.253 nan 8.270 nan 0.000 0.440 377 L N 0.304 121.422 121.223 -0.174 0.000 2.083 377 L HA -0.192 4.150 4.340 0.002 0.000 0.209 377 L C 2.342 179.129 176.870 -0.138 0.000 1.083 377 L CA 1.314 55.974 54.840 -0.300 0.000 0.752 377 L CB -0.289 41.357 42.059 -0.688 0.000 0.899 377 L HN 0.293 nan 8.230 nan 0.000 0.433 378 I N -0.883 119.669 120.570 -0.030 0.000 2.333 378 I HA -0.214 3.958 4.170 0.002 0.000 0.246 378 I C 2.456 178.737 176.117 0.273 0.000 1.106 378 I CA 1.201 62.593 61.300 0.154 0.000 1.411 378 I CB -0.335 37.772 38.000 0.178 0.000 1.082 378 I HN 0.247 nan 8.210 nan 0.000 0.420 379 T N 0.719 115.371 114.554 0.164 0.000 2.684 379 T HA -0.159 4.192 4.350 0.002 0.000 0.267 379 T C 1.679 176.503 174.700 0.206 0.000 1.036 379 T CA 1.542 63.752 62.100 0.182 0.000 1.148 379 T CB -0.401 68.520 68.868 0.089 0.000 0.863 379 T HN 0.259 nan 8.240 nan 0.000 0.436 380 N N 1.356 120.126 118.700 0.116 0.000 2.166 380 N HA -0.090 4.651 4.740 0.002 0.000 0.186 380 N C 1.535 177.088 175.510 0.071 0.000 1.019 380 N CA 1.030 54.133 53.050 0.088 0.000 0.856 380 N CB -0.576 37.935 38.487 0.039 0.000 0.993 380 N HN 0.359 nan 8.380 nan 0.000 0.426 381 D N 0.044 120.481 120.400 0.062 0.000 2.133 381 D HA -0.154 4.488 4.640 0.002 0.000 0.192 381 D C 1.789 177.970 176.300 -0.198 0.000 1.001 381 D CA 0.984 54.934 54.000 -0.083 0.000 0.844 381 D CB -0.494 40.201 40.800 -0.175 0.000 0.944 381 D HN 0.259 nan 8.370 nan 0.000 0.447 382 F N 0.457 120.315 119.950 -0.153 0.000 2.113 382 F HA -0.032 4.497 4.527 0.003 0.000 0.297 382 F C 2.444 178.100 175.800 -0.240 0.000 1.103 382 F CA 0.578 58.385 58.000 -0.322 0.000 1.248 382 F CB -0.469 38.378 39.000 -0.255 0.000 0.999 382 F HN -0.086 nan 8.300 nan 0.000 0.475 383 L N 0.070 121.408 121.223 0.192 0.000 2.079 383 L HA -0.266 4.076 4.340 0.002 0.000 0.210 383 L C 2.399 179.356 176.870 0.144 0.000 1.081 383 L CA 1.690 56.673 54.840 0.237 0.000 0.752 383 L CB -0.683 41.499 42.059 0.205 0.000 0.896 383 L HN 0.140 nan 8.230 nan 0.000 0.433 384 K N 0.537 120.964 120.400 0.044 0.000 2.031 384 K HA -0.090 4.232 4.320 0.002 0.000 0.205 384 K C 2.193 178.773 176.600 -0.033 0.000 1.049 384 K CA 1.153 57.445 56.287 0.009 0.000 0.939 384 K CB -0.143 32.347 32.500 -0.018 0.000 0.717 384 K HN 0.169 nan 8.250 nan 0.000 0.438 385 A N 0.368 123.099 122.820 -0.147 0.000 1.978 385 A HA -0.111 4.211 4.320 0.002 0.000 0.220 385 A C 1.682 179.208 177.584 -0.097 0.000 1.170 385 A CA 1.163 53.072 52.037 -0.214 0.000 0.636 385 A CB -0.744 17.999 19.000 -0.429 0.000 0.810 385 A HN 0.405 nan 8.150 nan 0.000 0.448 386 F N 0.359 120.320 119.950 0.019 0.000 2.699 386 F HA 0.050 4.579 4.527 0.004 0.000 0.298 386 F C 2.065 177.887 175.800 0.037 0.000 1.154 386 F CA 0.536 58.560 58.000 0.040 0.000 1.457 386 F CB -0.388 38.648 39.000 0.060 0.000 1.106 386 F HN 0.388 nan 8.300 nan 0.000 0.585 387 E N -0.199 120.113 120.200 0.185 0.000 2.216 387 E HA -0.141 4.211 4.350 0.002 0.000 0.192 387 E C 1.564 178.220 176.600 0.093 0.000 0.988 387 E CA 0.995 57.467 56.400 0.120 0.000 0.834 387 E CB 0.023 29.769 29.700 0.076 0.000 0.772 387 E HN 0.513 nan 8.360 nan 0.000 0.479 388 E N -0.400 119.850 120.200 0.082 0.000 2.340 388 E HA 0.097 4.449 4.350 0.002 0.000 0.198 388 E C 0.027 176.677 176.600 0.083 0.000 0.961 388 E CA 0.005 56.441 56.400 0.059 0.000 0.905 388 E CB 1.294 31.006 29.700 0.020 0.000 0.884 388 E HN -0.111 nan 8.360 nan 0.000 0.491 389 V N 0.667 120.661 119.914 0.134 0.000 3.102 389 V HA 0.098 4.220 4.120 0.002 0.000 0.312 389 V C -0.458 175.794 176.094 0.264 0.000 1.135 389 V CA -0.590 61.811 62.300 0.168 0.000 1.022 389 V CB 2.260 34.158 31.823 0.126 0.000 1.056 389 V HN -0.006 nan 8.190 nan 0.000 0.436 390 D N 0.303 120.839 120.400 0.227 0.000 2.379 390 D HA 0.152 4.794 4.640 0.002 0.000 0.218 390 D C 0.126 176.538 176.300 0.185 0.000 1.006 390 D CA 1.166 55.268 54.000 0.170 0.000 0.893 390 D CB 1.249 42.125 40.800 0.127 0.000 1.019 390 D HN 0.430 nan 8.370 nan 0.000 0.503 391 V N -1.368 118.718 119.914 0.287 0.000 3.078 391 V HA 0.586 4.707 4.120 0.002 0.000 0.311 391 V C -0.775 175.520 176.094 0.336 0.000 1.138 391 V CA -1.088 61.408 62.300 0.328 0.000 1.007 391 V CB 2.674 34.613 31.823 0.193 0.000 1.045 391 V HN -0.172 nan 8.190 nan 0.000 0.432 392 I N 2.205 122.970 120.570 0.326 0.000 2.406 392 I HA 0.817 4.989 4.170 0.002 0.000 0.290 392 I C 0.313 176.548 176.117 0.197 0.000 0.999 392 I CA -0.548 60.864 61.300 0.187 0.000 1.124 392 I CB 1.789 39.856 38.000 0.111 0.000 1.289 392 I HN 1.043 nan 8.210 nan 0.000 0.441 393 A N 4.798 127.743 122.820 0.209 0.000 2.355 393 A HA 0.936 5.257 4.320 0.002 0.000 0.324 393 A C -0.428 177.330 177.584 0.289 0.000 1.117 393 A CA -0.332 51.884 52.037 0.298 0.000 0.785 393 A CB 1.582 20.820 19.000 0.396 0.000 1.254 393 A HN 0.723 nan 8.150 nan 0.000 0.453 394 S N 0.628 116.359 115.700 0.052 0.000 2.636 394 S HA 0.785 5.257 4.470 0.002 0.000 0.268 394 S C -3.426 170.700 174.600 -0.790 0.000 1.159 394 S CA -1.223 56.631 58.200 -0.576 0.000 0.815 394 S CB 1.033 64.066 63.200 -0.278 0.000 1.130 394 S HN 0.357 nan 8.310 nan 0.000 0.471 395 P HA 0.279 nan 4.420 nan 0.000 0.269 395 P C 0.508 177.604 177.300 -0.341 0.000 1.215 395 P CA -0.113 62.670 63.100 -0.528 0.000 0.780 395 P CB 0.244 31.690 31.700 -0.423 0.000 0.898 396 T N -1.076 113.336 114.554 -0.237 0.000 2.942 396 T HA 0.030 4.382 4.350 0.002 0.000 0.265 396 T C 0.454 175.050 174.700 -0.173 0.000 1.062 396 T CA 1.264 63.250 62.100 -0.191 0.000 1.139 396 T CB -0.221 68.549 68.868 -0.163 0.000 0.883 396 T HN 0.480 nan 8.240 nan 0.000 0.468 397 T N 1.651 116.124 114.554 -0.135 0.000 2.912 397 T HA 0.346 4.698 4.350 0.002 0.000 0.299 397 T C -2.216 172.458 174.700 -0.044 0.000 1.052 397 T CA -1.330 60.734 62.100 -0.061 0.000 0.996 397 T CB 2.588 71.499 68.868 0.073 0.000 1.070 397 T HN -0.184 nan 8.240 nan 0.000 0.465 398 P HA 0.044 nan 4.420 nan 0.000 0.229 398 P C 0.565 177.879 177.300 0.023 0.000 1.160 398 P CA 0.652 63.742 63.100 -0.018 0.000 0.777 398 P CB 0.093 31.780 31.700 -0.021 0.000 0.814 399 T N -3.348 111.261 114.554 0.091 0.000 2.887 399 T HA 0.522 4.874 4.350 0.002 0.000 0.292 399 T C -0.112 174.655 174.700 0.112 0.000 1.087 399 T CA -0.989 61.171 62.100 0.100 0.000 1.009 399 T CB 1.016 69.960 68.868 0.127 0.000 1.203 399 T HN -0.192 nan 8.240 nan 0.000 0.518 400 L N 1.409 122.632 121.223 -0.000 0.000 2.473 400 L HA 0.344 4.685 4.340 0.002 0.000 0.268 400 L C -2.048 174.601 176.870 -0.368 0.000 1.215 400 L CA -2.086 52.666 54.840 -0.147 0.000 0.823 400 L CB -0.014 41.966 42.059 -0.132 0.000 1.099 400 L HN 0.510 nan 8.230 nan 0.000 0.483 401 P HA -0.123 nan 4.420 nan 0.000 0.259 401 P C -0.802 176.089 177.300 -0.681 0.000 1.163 401 P CA 0.556 62.714 63.100 -1.569 0.000 0.760 401 P CB 0.031 31.064 31.700 -1.112 0.000 0.762 402 F N 1.547 121.240 119.950 -0.429 0.000 2.410 402 F HA 0.588 5.117 4.527 0.003 0.000 0.324 402 F C 0.596 176.276 175.800 -0.200 0.000 1.093 402 F CA -1.263 56.617 58.000 -0.200 0.000 1.028 402 F CB 0.607 39.556 39.000 -0.085 0.000 1.309 402 F HN -0.006 nan 8.300 nan 0.000 0.499 403 K N 0.457 120.943 120.400 0.143 0.000 2.118 403 K HA 0.315 4.637 4.320 0.002 0.000 0.264 403 K C -0.998 175.647 176.600 0.075 0.000 1.000 403 K CA -0.640 55.682 56.287 0.060 0.000 0.929 403 K CB 0.694 33.258 32.500 0.108 0.000 1.021 403 K HN 0.423 nan 8.250 nan 0.000 0.463 404 F N 0.472 120.471 119.950 0.082 0.000 2.628 404 F HA -0.025 4.504 4.527 0.003 0.000 0.362 404 F C 1.784 177.620 175.800 0.061 0.000 1.148 404 F CA 1.838 59.879 58.000 0.069 0.000 1.352 404 F CB 0.066 39.083 39.000 0.029 0.000 1.081 404 F HN 0.921 nan 8.300 nan 0.000 0.605 405 G N 1.484 110.408 108.800 0.208 0.000 2.220 405 G HA2 -0.385 3.576 3.960 0.002 0.000 0.269 405 G HA3 -0.385 3.576 3.960 0.002 0.000 0.269 405 G C 1.135 176.068 174.900 0.056 0.000 0.977 405 G CA 0.620 45.782 45.100 0.104 0.000 0.634 405 G HN 0.689 nan 8.290 nan 0.000 0.539 406 E N -0.109 120.134 120.200 0.071 0.000 2.208 406 E HA 0.032 4.384 4.350 0.002 0.000 0.193 406 E C 2.064 178.616 176.600 -0.081 0.000 0.988 406 E CA 0.587 56.993 56.400 0.011 0.000 0.828 406 E CB -0.005 29.725 29.700 0.050 0.000 0.763 406 E HN 0.580 nan 8.360 nan 0.000 0.478 407 R N -0.236 120.205 120.500 -0.098 0.000 2.659 407 R HA 0.233 4.574 4.340 0.002 0.000 0.418 407 R C 1.039 177.285 176.300 -0.091 0.000 1.076 407 R CA -0.085 55.914 56.100 -0.169 0.000 1.093 407 R CB 0.634 30.726 30.300 -0.347 0.000 1.400 407 R HN 0.122 nan 8.270 nan 0.000 0.583 408 L N -0.375 120.815 121.223 -0.055 0.000 2.556 408 L HA 0.166 4.508 4.340 0.002 0.000 0.226 408 L C 2.053 178.911 176.870 -0.020 0.000 1.089 408 L CA 0.400 55.220 54.840 -0.033 0.000 0.864 408 L CB 0.096 42.123 42.059 -0.052 0.000 1.067 408 L HN 0.232 nan 8.230 nan 0.000 0.477 409 E N 0.931 121.107 120.200 -0.040 0.000 2.000 409 E HA -0.186 4.166 4.350 0.002 0.000 0.199 409 E C 0.710 177.276 176.600 -0.056 0.000 1.011 409 E CA 1.017 57.393 56.400 -0.040 0.000 0.836 409 E CB 0.179 29.852 29.700 -0.044 0.000 0.778 409 E HN 0.174 nan 8.360 nan 0.000 0.462 410 N N 0.158 118.804 118.700 -0.090 0.000 2.422 410 N HA 0.080 4.822 4.740 0.002 0.000 0.266 410 N C -2.216 173.177 175.510 -0.195 0.000 1.007 410 N CA -1.872 51.102 53.050 -0.126 0.000 0.941 410 N CB 1.435 39.846 38.487 -0.128 0.000 1.115 410 N HN -0.191 nan 8.380 nan 0.000 0.492 411 P HA -0.140 nan 4.420 nan 0.000 0.217 411 P C 1.318 178.111 177.300 -0.845 0.000 1.151 411 P CA 1.255 64.114 63.100 -0.403 0.000 0.849 411 P CB 0.260 31.751 31.700 -0.349 0.000 0.787 412 I N -0.502 119.653 120.570 -0.691 0.000 2.264 412 I HA -0.260 3.912 4.170 0.002 0.000 0.248 412 I C 2.180 178.048 176.117 -0.416 0.000 1.111 412 I CA 1.552 62.470 61.300 -0.637 0.000 1.382 412 I CB -0.657 37.175 38.000 -0.280 0.000 1.060 412 I HN 0.025 nan 8.210 nan 0.000 0.418 413 E N 0.024 120.036 120.200 -0.313 0.000 2.204 413 E HA -0.273 4.079 4.350 0.002 0.000 0.195 413 E C 2.037 178.490 176.600 -0.244 0.000 0.990 413 E CA 1.221 57.478 56.400 -0.239 0.000 0.821 413 E CB -0.110 29.463 29.700 -0.212 0.000 0.750 413 E HN 0.334 nan 8.360 nan 0.000 0.477 414 M N -0.249 119.201 119.600 -0.251 0.000 2.132 414 M HA -0.142 4.340 4.480 0.002 0.000 0.263 414 M C 1.395 177.749 176.300 0.090 0.000 1.065 414 M CA 1.479 56.724 55.300 -0.091 0.000 1.122 414 M CB -0.155 32.461 32.600 0.027 0.000 1.365 414 M HN 0.064 nan 8.290 nan 0.000 0.411 415 Y N 0.176 120.415 120.300 -0.102 0.000 2.165 415 Y HA -0.133 4.418 4.550 0.002 0.000 0.286 415 Y C 2.166 178.049 175.900 -0.028 0.000 1.155 415 Y CA 1.114 59.138 58.100 -0.126 0.000 1.164 415 Y CB -1.620 36.526 38.460 -0.524 0.000 0.978 415 Y HN 0.213 nan 8.280 nan 0.000 0.513 416 L N -0.375 120.890 121.223 0.070 0.000 2.549 416 L HA -0.157 4.185 4.340 0.002 0.000 0.230 416 L C 2.026 178.882 176.870 -0.023 0.000 1.162 416 L CA 0.837 55.672 54.840 -0.008 0.000 0.834 416 L CB -0.575 41.439 42.059 -0.075 0.000 0.947 416 L HN 0.115 nan 8.230 nan 0.000 0.452 417 S N -0.611 115.092 115.700 0.005 0.000 2.447 417 S HA -0.124 4.347 4.470 0.002 0.000 0.233 417 S C 1.067 175.665 174.600 -0.003 0.000 1.006 417 S CA 0.998 59.214 58.200 0.026 0.000 0.957 417 S CB -0.149 63.114 63.200 0.104 0.000 0.773 417 S HN 0.466 nan 8.310 nan 0.000 0.507 418 D N 1.425 121.830 120.400 0.008 0.000 2.349 418 D HA 0.167 4.809 4.640 0.002 0.000 0.214 418 D C 1.716 177.961 176.300 -0.093 0.000 1.063 418 D CA -0.019 53.946 54.000 -0.059 0.000 0.847 418 D CB -0.343 40.421 40.800 -0.061 0.000 0.933 418 D HN 0.559 nan 8.370 nan 0.000 0.513 419 I N -2.033 118.499 120.570 -0.065 0.000 2.399 419 I HA -0.221 3.951 4.170 0.002 0.000 0.254 419 I C 1.529 177.618 176.117 -0.047 0.000 1.146 419 I CA 1.443 62.702 61.300 -0.069 0.000 1.412 419 I CB -0.293 37.614 38.000 -0.154 0.000 1.076 419 I HN -0.100 nan 8.210 nan 0.000 0.432 420 L N 0.598 121.747 121.223 -0.123 0.000 2.616 420 L HA 0.125 4.467 4.340 0.002 0.000 0.229 420 L C 2.178 178.959 176.870 -0.149 0.000 1.110 420 L CA 0.772 55.474 54.840 -0.229 0.000 0.884 420 L CB -0.041 41.812 42.059 -0.343 0.000 1.115 420 L HN 0.435 nan 8.230 nan 0.000 0.481 421 T N -4.359 110.113 114.554 -0.137 0.000 3.018 421 T HA -0.012 4.339 4.350 0.002 0.000 0.246 421 T C 1.687 176.286 174.700 -0.169 0.000 1.026 421 T CA 0.747 62.759 62.100 -0.146 0.000 1.081 421 T CB -0.406 68.362 68.868 -0.167 0.000 0.970 421 T HN 0.066 nan 8.240 nan 0.000 0.475 422 V N 0.386 120.166 119.914 -0.224 0.000 2.626 422 V HA 0.082 4.204 4.120 0.002 0.000 0.252 422 V C -0.534 175.483 176.094 -0.129 0.000 1.067 422 V CA 0.626 62.737 62.300 -0.314 0.000 1.081 422 V CB -2.201 29.314 31.823 -0.514 0.000 0.686 422 V HN 0.286 nan 8.190 nan 0.000 0.468 423 P HA -0.080 nan 4.420 nan 0.000 0.216 423 P C 1.897 179.086 177.300 -0.185 0.000 1.150 423 P CA 2.374 65.501 63.100 0.045 0.000 0.837 423 P CB -0.214 31.686 31.700 0.332 0.000 0.786 424 A N -0.274 122.425 122.820 -0.203 0.000 1.930 424 A HA -0.219 4.103 4.320 0.002 0.000 0.217 424 A C 1.985 179.435 177.584 -0.224 0.000 1.175 424 A CA 2.020 53.880 52.037 -0.295 0.000 0.627 424 A CB -1.642 17.240 19.000 -0.196 0.000 0.815 424 A HN 0.193 nan 8.150 nan 0.000 0.443 425 N N 0.163 118.773 118.700 -0.151 0.000 2.142 425 N HA -0.039 4.703 4.740 0.002 0.000 0.186 425 N C 1.536 176.972 175.510 -0.122 0.000 1.023 425 N CA 1.270 54.256 53.050 -0.107 0.000 0.852 425 N CB -0.366 38.093 38.487 -0.047 0.000 0.998 425 N HN 0.447 nan 8.380 nan 0.000 0.424 426 L N 0.332 121.496 121.223 -0.099 0.000 2.012 426 L HA -0.132 4.210 4.340 0.002 0.000 0.210 426 L C 2.168 178.964 176.870 -0.122 0.000 1.073 426 L CA 1.274 56.058 54.840 -0.093 0.000 0.748 426 L CB -0.543 41.498 42.059 -0.030 0.000 0.891 426 L HN 0.248 nan 8.230 nan 0.000 0.431 427 A N -0.616 122.096 122.820 -0.180 0.000 2.235 427 A HA 0.211 4.532 4.320 0.002 0.000 0.208 427 A C 1.740 179.306 177.584 -0.029 0.000 1.172 427 A CA 0.773 52.716 52.037 -0.157 0.000 0.786 427 A CB -0.570 18.182 19.000 -0.413 0.000 0.804 427 A HN 0.588 nan 8.150 nan 0.000 0.479 428 G N -1.216 107.538 108.800 -0.076 0.000 2.153 428 G HA2 -0.235 3.727 3.960 0.002 0.000 0.252 428 G HA3 -0.235 3.727 3.960 0.002 0.000 0.252 428 G C 0.081 174.980 174.900 -0.001 0.000 0.994 428 G CA 0.514 45.623 45.100 0.015 0.000 0.698 428 G HN 0.461 nan 8.290 nan 0.000 0.521 429 L N 1.333 122.436 121.223 -0.199 0.000 2.399 429 L HA 0.496 4.837 4.340 0.002 0.000 0.266 429 L C -1.423 175.317 176.870 -0.217 0.000 1.114 429 L CA -2.319 52.317 54.840 -0.340 0.000 0.804 429 L CB 1.105 42.916 42.059 -0.413 0.000 1.146 429 L HN -0.049 nan 8.230 nan 0.000 0.451 430 P HA 0.338 nan 4.420 nan 0.000 0.277 430 P C -1.434 175.792 177.300 -0.123 0.000 1.240 430 P CA -0.363 62.647 63.100 -0.150 0.000 0.798 430 P CB 1.570 33.183 31.700 -0.144 0.000 0.979 431 A N 2.702 125.456 122.820 -0.109 0.000 2.540 431 A HA 0.665 4.987 4.320 0.002 0.000 0.297 431 A C -1.424 176.103 177.584 -0.095 0.000 1.056 431 A CA -0.609 51.378 52.037 -0.084 0.000 0.700 431 A CB 1.044 19.994 19.000 -0.083 0.000 1.280 431 A HN 0.547 nan 8.150 nan 0.000 0.398 432 I N 1.096 121.622 120.570 -0.073 0.000 2.603 432 I HA 0.674 4.846 4.170 0.002 0.000 0.300 432 I C -0.099 175.968 176.117 -0.083 0.000 1.017 432 I CA -0.429 60.823 61.300 -0.081 0.000 1.098 432 I CB 2.105 40.074 38.000 -0.051 0.000 1.279 432 I HN 0.589 nan 8.210 nan 0.000 0.437 433 S N 7.588 123.231 115.700 -0.096 0.000 2.456 433 S HA 0.647 5.118 4.470 0.002 0.000 0.316 433 S C -0.652 173.892 174.600 -0.095 0.000 1.089 433 S CA -0.703 57.431 58.200 -0.110 0.000 1.101 433 S CB 0.511 63.648 63.200 -0.104 0.000 0.995 433 S HN 0.458 nan 8.310 nan 0.000 0.468 434 I N 2.139 122.618 120.570 -0.152 0.000 2.603 434 I HA 0.715 4.887 4.170 0.002 0.000 0.300 434 I C -2.932 173.057 176.117 -0.212 0.000 1.017 434 I CA -3.193 58.027 61.300 -0.133 0.000 1.098 434 I CB 2.117 40.107 38.000 -0.016 0.000 1.279 434 I HN 0.303 nan 8.210 nan 0.000 0.437 435 P HA 0.270 nan 4.420 nan 0.000 0.276 435 P C 0.393 177.840 177.300 0.245 0.000 1.243 435 P CA -0.191 62.880 63.100 -0.048 0.000 0.768 435 P CB 0.836 32.542 31.700 0.010 0.000 0.856 436 I N 0.285 120.808 120.570 -0.078 0.000 4.187 436 I HA 0.670 4.841 4.170 0.002 0.000 0.326 436 I C 0.425 176.296 176.117 -0.410 0.000 1.302 436 I CA -0.183 60.975 61.300 -0.236 0.000 1.196 436 I CB 0.487 38.041 38.000 -0.743 0.000 1.095 436 I HN 0.220 nan 8.210 nan 0.000 0.411 437 A N 0.035 122.692 122.820 -0.272 0.000 2.515 437 A HA 0.614 4.935 4.320 0.002 0.000 0.292 437 A C -2.600 174.892 177.584 -0.153 0.000 1.065 437 A CA -0.459 51.504 52.037 -0.124 0.000 0.641 437 A CB 0.306 19.240 19.000 -0.110 0.000 1.306 437 A HN 0.270 nan 8.150 nan 0.000 0.441 438 W N 0.785 122.119 121.300 0.058 0.000 2.619 438 W HA 0.679 5.340 4.660 0.003 0.000 0.327 438 W C -0.369 176.132 176.519 -0.030 0.000 1.027 438 W CA -0.274 57.051 57.345 -0.033 0.000 1.233 438 W CB 2.141 31.567 29.460 -0.056 0.000 1.370 438 W HN 0.422 nan 8.180 nan 0.000 0.453 439 K N 3.228 123.667 120.400 0.065 0.000 2.545 439 K HA 0.181 4.503 4.320 0.002 0.000 0.252 439 K C -0.439 176.186 176.600 0.041 0.000 0.948 439 K CA -0.541 55.773 56.287 0.044 0.000 0.827 439 K CB 1.817 34.310 32.500 -0.012 0.000 1.128 439 K HN 0.617 nan 8.250 nan 0.000 0.429 440 D N 1.911 122.350 120.400 0.065 0.000 2.870 440 D HA -0.195 4.447 4.640 0.002 0.000 0.228 440 D C 0.740 177.092 176.300 0.087 0.000 1.147 440 D CA 1.715 55.751 54.000 0.060 0.000 0.757 440 D CB -0.792 40.027 40.800 0.031 0.000 1.091 440 D HN 1.051 nan 8.370 nan 0.000 0.429 441 G N -1.049 107.836 108.800 0.141 0.000 2.176 441 G HA2 -0.299 3.662 3.960 0.002 0.000 0.253 441 G HA3 -0.299 3.662 3.960 0.002 0.000 0.253 441 G C 0.210 175.276 174.900 0.276 0.000 0.979 441 G CA 0.418 45.646 45.100 0.214 0.000 0.641 441 G HN 0.452 nan 8.290 nan 0.000 0.530 442 L N 0.798 122.085 121.223 0.107 0.000 2.346 442 L HA 0.509 4.851 4.340 0.002 0.000 0.276 442 L C -2.259 174.292 176.870 -0.531 0.000 1.006 442 L CA -2.525 52.240 54.840 -0.124 0.000 0.817 442 L CB 2.174 44.151 42.059 -0.137 0.000 1.272 442 L HN -0.181 nan 8.230 nan 0.000 0.421 443 P HA 0.074 nan 4.420 nan 0.000 0.267 443 P C -1.001 175.919 177.300 -0.633 0.000 1.200 443 P CA -0.088 62.209 63.100 -1.339 0.000 0.772 443 P CB 0.833 31.926 31.700 -1.011 0.000 0.855 444 V N 2.611 122.196 119.914 -0.548 0.000 2.577 444 V HA 0.596 4.718 4.120 0.002 0.000 0.303 444 V C 0.507 176.439 176.094 -0.271 0.000 1.042 444 V CA -0.511 61.612 62.300 -0.295 0.000 0.872 444 V CB 2.002 33.686 31.823 -0.231 0.000 0.998 444 V HN 0.696 nan 8.190 nan 0.000 0.423 445 G N 2.573 111.254 108.800 -0.198 0.000 2.348 445 G HA2 0.597 4.559 3.960 0.002 0.000 0.312 445 G HA3 0.597 4.559 3.960 0.002 0.000 0.312 445 G C 0.051 174.776 174.900 -0.290 0.000 1.126 445 G CA -0.209 44.756 45.100 -0.224 0.000 0.865 445 G HN 1.010 nan 8.290 nan 0.000 0.474 446 G N 0.367 108.894 108.800 -0.456 0.000 2.348 446 G HA2 0.522 4.484 3.960 0.002 0.000 0.312 446 G HA3 0.522 4.484 3.960 0.002 0.000 0.312 446 G C -0.460 174.237 174.900 -0.338 0.000 1.126 446 G CA -0.445 44.337 45.100 -0.531 0.000 0.865 446 G HN 0.669 nan 8.290 nan 0.000 0.474 447 Q N 1.423 121.121 119.800 -0.170 0.000 2.312 447 Q HA 0.622 4.963 4.340 0.002 0.000 0.263 447 Q C -1.186 174.829 176.000 0.025 0.000 0.995 447 Q CA -0.676 55.074 55.803 -0.088 0.000 0.853 447 Q CB 1.470 30.148 28.738 -0.099 0.000 1.300 447 Q HN 0.466 nan 8.270 nan 0.000 0.448 448 L N 5.059 126.301 121.223 0.033 0.000 2.356 448 L HA 0.561 4.902 4.340 0.002 0.000 0.277 448 L C -0.693 176.222 176.870 0.075 0.000 0.996 448 L CA -0.721 54.174 54.840 0.092 0.000 0.822 448 L CB 1.777 43.893 42.059 0.094 0.000 1.256 448 L HN 0.608 nan 8.230 nan 0.000 0.413 449 I N 2.065 122.719 120.570 0.139 0.000 2.377 449 I HA 0.550 4.722 4.170 0.002 0.000 0.293 449 I C 0.665 176.919 176.117 0.228 0.000 0.987 449 I CA -0.294 61.095 61.300 0.148 0.000 1.185 449 I CB 1.805 39.923 38.000 0.196 0.000 1.341 449 I HN 0.656 nan 8.210 nan 0.000 0.455 450 G N 4.791 113.625 108.800 0.057 0.000 2.552 450 G HA2 0.516 4.477 3.960 0.002 0.000 0.324 450 G HA3 0.516 4.477 3.960 0.002 0.000 0.324 450 G C -0.682 173.954 174.900 -0.440 0.000 1.217 450 G CA -0.763 44.254 45.100 -0.138 0.000 0.989 450 G HN 0.501 nan 8.290 nan 0.000 0.490 451 K N -0.417 119.498 120.400 -0.809 0.000 2.180 451 K HA 0.169 4.491 4.320 0.002 0.000 0.251 451 K C -0.352 175.992 176.600 -0.427 0.000 1.014 451 K CA -0.216 55.586 56.287 -0.809 0.000 0.913 451 K CB 0.387 32.489 32.500 -0.664 0.000 1.008 451 K HN 0.565 nan 8.250 nan 0.000 0.490 452 H N -0.001 118.889 119.070 -0.300 0.000 3.125 452 H HA -0.122 4.436 4.556 0.002 0.000 0.310 452 H C -0.375 174.707 175.328 -0.410 0.000 0.980 452 H CA 1.275 56.982 56.048 -0.568 0.000 1.422 452 H CB -0.103 29.268 29.762 -0.652 0.000 1.432 452 H HN 0.679 nan 8.280 nan 0.000 0.577 453 W N 0.165 121.555 121.300 0.151 0.000 1.828 453 W HA -0.252 4.410 4.660 0.003 0.000 0.253 453 W C 0.378 176.979 176.519 0.136 0.000 1.019 453 W CA 0.466 57.900 57.345 0.148 0.000 0.447 453 W CB -0.986 28.552 29.460 0.129 0.000 2.033 453 W HN 0.524 nan 8.180 nan 0.000 1.268 454 D N 0.989 121.485 120.400 0.160 0.000 3.179 454 D HA 0.181 4.822 4.640 0.002 0.000 0.267 454 D C 1.263 177.596 176.300 0.055 0.000 1.348 454 D CA 0.291 54.357 54.000 0.110 0.000 0.897 454 D CB 0.090 40.886 40.800 -0.006 0.000 1.062 454 D HN 0.190 nan 8.370 nan 0.000 0.494 455 E N -1.173 119.077 120.200 0.083 0.000 2.150 455 E HA -0.098 4.253 4.350 0.002 0.000 0.193 455 E C 1.869 178.387 176.600 -0.138 0.000 0.985 455 E CA 0.907 57.226 56.400 -0.135 0.000 0.814 455 E CB 0.035 29.469 29.700 -0.443 0.000 0.752 455 E HN 0.209 nan 8.360 nan 0.000 0.466 456 T N 0.318 114.937 114.554 0.107 0.000 2.624 456 T HA -0.222 4.129 4.350 0.002 0.000 0.268 456 T C 1.885 176.652 174.700 0.111 0.000 1.041 456 T CA 2.091 64.306 62.100 0.191 0.000 1.159 456 T CB -0.622 68.434 68.868 0.313 0.000 0.863 456 T HN 0.273 nan 8.240 nan 0.000 0.434 457 T N 2.134 116.750 114.554 0.103 0.000 2.708 457 T HA -0.028 4.324 4.350 0.002 0.000 0.266 457 T C 1.925 176.690 174.700 0.107 0.000 1.037 457 T CA 0.740 62.907 62.100 0.111 0.000 1.146 457 T CB -0.510 68.415 68.868 0.095 0.000 0.865 457 T HN 0.044 nan 8.240 nan 0.000 0.435 458 L N 0.723 121.977 121.223 0.053 0.000 2.051 458 L HA -0.077 4.265 4.340 0.002 0.000 0.214 458 L C 2.343 179.251 176.870 0.062 0.000 1.076 458 L CA 1.525 56.390 54.840 0.041 0.000 0.758 458 L CB -0.981 41.063 42.059 -0.026 0.000 0.890 458 L HN 0.281 nan 8.230 nan 0.000 0.433 459 L N -1.886 119.351 121.223 0.023 0.000 2.072 459 L HA -0.204 4.138 4.340 0.002 0.000 0.205 459 L C 2.574 179.545 176.870 0.169 0.000 1.079 459 L CA 0.883 55.755 54.840 0.053 0.000 0.752 459 L CB -0.394 41.634 42.059 -0.052 0.000 0.906 459 L HN 0.340 nan 8.230 nan 0.000 0.436 460 Q N 0.156 120.062 119.800 0.177 0.000 2.030 460 Q HA -0.229 4.113 4.340 0.002 0.000 0.204 460 Q C 2.292 178.487 176.000 0.324 0.000 0.986 460 Q CA 1.765 57.716 55.803 0.246 0.000 0.843 460 Q CB -0.221 28.643 28.738 0.210 0.000 0.904 460 Q HN 0.499 nan 8.270 nan 0.000 0.420 461 I N 0.166 120.912 120.570 0.295 0.000 2.335 461 I HA -0.280 3.891 4.170 0.002 0.000 0.251 461 I C 2.555 178.879 176.117 0.344 0.000 1.129 461 I CA 0.831 62.318 61.300 0.313 0.000 1.402 461 I CB -0.329 37.792 38.000 0.201 0.000 1.069 461 I HN 0.146 nan 8.210 nan 0.000 0.424 462 S N 0.036 115.930 115.700 0.323 0.000 2.368 462 S HA -0.233 4.238 4.470 0.002 0.000 0.224 462 S C 2.160 177.035 174.600 0.458 0.000 1.029 462 S CA 1.116 59.546 58.200 0.383 0.000 0.988 462 S CB -0.361 63.009 63.200 0.283 0.000 0.838 462 S HN 0.507 nan 8.310 nan 0.000 0.462 463 Y N 1.603 122.066 120.300 0.271 0.000 2.181 463 Y HA -0.037 4.514 4.550 0.002 0.000 0.288 463 Y C 2.006 178.056 175.900 0.250 0.000 1.146 463 Y CA 1.619 59.861 58.100 0.236 0.000 1.164 463 Y CB -0.565 38.000 38.460 0.176 0.000 0.982 463 Y HN 0.350 nan 8.280 nan 0.000 0.515 464 L N -0.193 121.191 121.223 0.269 0.000 2.056 464 L HA -0.174 4.167 4.340 0.002 0.000 0.207 464 L C 2.346 179.352 176.870 0.226 0.000 1.078 464 L CA 1.939 56.894 54.840 0.192 0.000 0.749 464 L CB -1.136 41.116 42.059 0.322 0.000 0.901 464 L HN 0.587 nan 8.230 nan 0.000 0.433 465 W N 1.456 122.866 121.300 0.184 0.000 2.363 465 W HA -0.233 4.429 4.660 0.003 0.000 0.296 465 W C 2.075 178.762 176.519 0.280 0.000 1.212 465 W CA 1.764 59.261 57.345 0.255 0.000 1.260 465 W CB -0.034 29.650 29.460 0.373 0.000 1.131 465 W HN 0.591 nan 8.180 nan 0.000 0.530 466 E N -0.148 120.142 120.200 0.149 0.000 2.204 466 E HA -0.250 4.101 4.350 0.002 0.000 0.194 466 E C 1.872 178.377 176.600 -0.158 0.000 0.989 466 E CA 0.915 57.295 56.400 -0.032 0.000 0.824 466 E CB -0.707 29.079 29.700 0.145 0.000 0.756 466 E HN 0.179 nan 8.360 nan 0.000 0.477 467 Q N 1.120 120.818 119.800 -0.171 0.000 2.119 467 Q HA -0.056 4.286 4.340 0.002 0.000 0.201 467 Q C 1.924 177.829 176.000 -0.158 0.000 0.972 467 Q CA 1.301 57.006 55.803 -0.165 0.000 0.847 467 Q CB -0.035 28.584 28.738 -0.198 0.000 0.903 467 Q HN 0.409 nan 8.270 nan 0.000 0.433 468 K N -0.889 119.394 120.400 -0.196 0.000 2.076 468 K HA -0.028 4.293 4.320 0.002 0.000 0.204 468 K C 0.406 176.838 176.600 -0.281 0.000 1.051 468 K CA 0.438 56.596 56.287 -0.215 0.000 0.949 468 K CB 0.199 32.565 32.500 -0.223 0.000 0.726 468 K HN -0.004 nan 8.250 nan 0.000 0.443 469 F N 2.053 121.577 119.950 -0.709 0.000 2.532 469 F HA 0.244 4.773 4.527 0.003 0.000 0.365 469 F C -0.913 174.585 175.800 -0.502 0.000 1.112 469 F CA -1.011 56.607 58.000 -0.637 0.000 1.082 469 F CB 0.839 39.246 39.000 -0.988 0.000 1.319 469 F HN -0.316 nan 8.300 nan 0.000 0.457 470 K N 5.433 125.339 120.400 -0.824 0.000 2.278 470 K HA 0.067 4.389 4.320 0.002 0.000 0.237 470 K C 0.627 176.468 176.600 -1.265 0.000 1.229 470 K CA -0.063 55.536 56.287 -1.146 0.000 1.155 470 K CB -0.424 31.487 32.500 -0.981 0.000 1.590 470 K HN 0.754 nan 8.250 nan 0.000 0.290 471 H N -1.224 117.390 119.070 -0.761 0.000 2.521 471 H HA -0.173 4.385 4.556 0.003 0.000 0.286 471 H C 1.281 176.549 175.328 -0.100 0.000 1.034 471 H CA 0.887 56.709 56.048 -0.376 0.000 1.278 471 H CB -0.612 29.225 29.762 0.125 0.000 1.386 471 H HN 0.634 nan 8.280 nan 0.000 0.567 472 Y N 0.285 120.544 120.300 -0.067 0.000 2.571 472 Y HA 0.147 4.699 4.550 0.002 0.000 0.294 472 Y C 1.444 177.391 175.900 0.078 0.000 1.141 472 Y CA 0.318 58.483 58.100 0.109 0.000 1.308 472 Y CB -0.292 38.192 38.460 0.041 0.000 1.002 472 Y HN 0.232 nan 8.280 nan 0.000 0.551 473 E N 0.235 120.309 120.200 -0.210 0.000 2.318 473 E HA 0.019 4.371 4.350 0.002 0.000 0.193 473 E C 0.371 176.950 176.600 -0.036 0.000 0.998 473 E CA -0.029 56.306 56.400 -0.108 0.000 0.859 473 E CB 0.215 29.752 29.700 -0.272 0.000 0.812 473 E HN 0.054 nan 8.360 nan 0.000 0.492 474 K N 1.625 122.006 120.400 -0.031 0.000 2.278 474 K HA 0.181 4.502 4.320 0.002 0.000 0.289 474 K C -0.521 176.311 176.600 0.386 0.000 1.080 474 K CA 0.237 56.558 56.287 0.057 0.000 0.934 474 K CB -0.087 32.227 32.500 -0.309 0.000 1.093 474 K HN 0.126 nan 8.250 nan 0.000 0.459 475 I N 6.670 127.387 120.570 0.245 0.000 2.362 475 I HA 0.232 4.404 4.170 0.002 0.000 0.289 475 I C -1.765 174.227 176.117 -0.208 0.000 0.994 475 I CA -2.074 59.305 61.300 0.132 0.000 1.158 475 I CB 1.738 39.842 38.000 0.174 0.000 1.315 475 I HN 0.294 nan 8.210 nan 0.000 0.451 476 P HA 0.288 nan 4.420 nan 0.000 0.278 476 P C 0.073 177.114 177.300 -0.432 0.000 1.266 476 P CA -0.421 62.053 63.100 -1.044 0.000 0.807 476 P CB 1.064 31.774 31.700 -1.650 0.000 1.094 477 L N -2.041 118.983 121.223 -0.332 0.000 3.739 477 L HA -0.290 4.051 4.340 0.002 0.000 0.442 477 L C 0.893 177.704 176.870 -0.099 0.000 1.241 477 L CA 0.848 55.582 54.840 -0.176 0.000 0.819 477 L CB -3.103 38.852 42.059 -0.173 0.000 1.679 477 L HN 1.074 nan 8.230 nan 0.000 0.889 478 T N 0.000 114.514 114.554 -0.067 0.000 3.816 478 T HA 0.000 4.351 4.350 0.002 0.000 0.228 478 T CA 0.000 62.103 62.100 0.005 0.000 1.349 478 T CB 0.000 68.870 68.868 0.004 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658