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 3g8r_1_B DATA FIRST_RESID 5 DATA SEQUENCE KPLFIFEXAN NHXGNVEHGV ALIRAIRESC QGFDFDFGFK LQYRNLDTFI DATA SEQUENCE HSSFKGRDDV KYVKRFEETR LQPEQXQKLV AEXKANGFKA ICTPFDEESV DATA SEQUENCE DLIEAHGIEI IKIASCSFTD WPLLERIARS DKPVVASTAG ARREDIDKVV DATA SEQUENCE SFXLHRGKDL TIXHCVAEYP TPDDHLHLAR IKTLRQQYAG VRIGYSTHED DATA SEQUENCE PDLXEPIXLA VAQGATVFEK HVGLPTDQYG INNYSANPEQ VRRWLAAAAR DATA SEQUENCE ALAXLGDGED DAVSETEQAS LRSLRRGVFA TRPVAAGEAL TADNVSFAFP DATA SEQUENCE PVEGQLTANE WSKYVRYTAK TPIAADAPVX AADLEP 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.589 176.600 -0.019 0.000 0.988 5 K CA 0.000 56.306 56.287 0.032 0.000 0.838 5 K CB 0.000 32.550 32.500 0.084 0.000 1.064 6 P HA 0.073 nan 4.420 nan 0.000 0.266 6 P C -1.185 175.964 177.300 -0.252 0.000 1.195 6 P CA -0.434 62.554 63.100 -0.187 0.000 0.768 6 P CB 0.320 31.805 31.700 -0.359 0.000 0.838 7 L N 3.937 124.947 121.223 -0.355 0.000 2.322 7 L HA 0.557 4.898 4.340 0.001 0.000 0.281 7 L C -1.478 175.090 176.870 -0.504 0.000 1.014 7 L CA -0.433 54.221 54.840 -0.310 0.000 0.815 7 L CB 0.460 42.392 42.059 -0.211 0.000 1.247 7 L HN 0.147 nan 8.230 nan 0.000 0.421 8 F N 5.967 125.804 119.950 -0.188 0.000 2.403 8 F HA 0.523 5.052 4.527 0.002 0.000 0.355 8 F C -0.038 175.533 175.800 -0.380 0.000 1.119 8 F CA -0.377 57.501 58.000 -0.203 0.000 1.007 8 F CB 1.260 40.171 39.000 -0.148 0.000 1.194 8 F HN 0.269 nan 8.300 nan 0.000 0.443 9 I N 4.350 124.779 120.570 -0.235 0.000 2.331 9 I HA 0.259 4.429 4.170 0.001 0.000 0.292 9 I C -0.893 174.942 176.117 -0.470 0.000 0.998 9 I CA -0.555 60.560 61.300 -0.309 0.000 1.267 9 I CB 0.788 38.680 38.000 -0.179 0.000 1.386 9 I HN 0.319 nan 8.210 nan 0.000 0.476 10 F N 4.736 124.522 119.950 -0.274 0.000 2.361 10 F HA 0.352 4.880 4.527 0.002 0.000 0.364 10 F C 0.641 176.098 175.800 -0.571 0.000 1.120 10 F CA -0.748 56.918 58.000 -0.557 0.000 1.102 10 F CB 0.572 38.898 39.000 -1.124 0.000 1.183 10 F HN 0.431 nan 8.300 nan 0.000 0.476 14 N N 1.177 119.768 118.700 -0.182 0.000 2.275 14 N HA 0.103 4.843 4.740 0.001 0.000 0.236 14 N C -0.124 175.099 175.510 -0.478 0.000 1.154 14 N CA -0.186 52.574 53.050 -0.482 0.000 0.866 14 N CB 0.312 38.729 38.487 -0.117 0.000 1.093 14 N HN 0.434 nan 8.380 nan 0.000 0.515 15 N N 1.115 119.637 118.700 -0.296 0.000 2.571 15 N HA -0.066 4.675 4.740 0.001 0.000 0.189 15 N C 0.463 175.918 175.510 -0.092 0.000 1.154 15 N CA 0.389 53.349 53.050 -0.150 0.000 0.907 15 N CB -0.104 38.364 38.487 -0.031 0.000 0.977 15 N HN 0.599 nan 8.380 nan 0.000 0.449 19 N N 1.450 120.206 118.700 0.092 0.000 2.437 19 N HA 0.369 5.110 4.740 0.001 0.000 0.259 19 N C 1.332 176.889 175.510 0.079 0.000 0.983 19 N CA -0.273 52.837 53.050 0.101 0.000 0.937 19 N CB 1.940 40.541 38.487 0.190 0.000 1.122 19 N HN -0.149 nan 8.380 nan 0.000 0.499 20 V N 3.681 123.604 119.914 0.014 0.000 2.287 20 V HA -0.179 3.942 4.120 0.001 0.000 0.248 20 V C 1.933 178.044 176.094 0.028 0.000 1.053 20 V CA 1.669 63.961 62.300 -0.013 0.000 1.027 20 V CB -0.241 31.561 31.823 -0.034 0.000 0.646 20 V HN 0.668 nan 8.190 nan 0.000 0.447 21 E N -0.906 119.331 120.200 0.063 0.000 2.110 21 E HA -0.242 4.109 4.350 0.001 0.000 0.193 21 E C 2.094 178.760 176.600 0.110 0.000 0.988 21 E CA 1.397 57.839 56.400 0.071 0.000 0.804 21 E CB -0.433 29.314 29.700 0.079 0.000 0.745 21 E HN 0.757 nan 8.360 nan 0.000 0.458 22 H N 0.130 119.245 119.070 0.075 0.000 2.363 22 H HA -0.035 4.522 4.556 0.001 0.000 0.301 22 H C 2.041 177.399 175.328 0.049 0.000 1.074 22 H CA 1.385 57.493 56.048 0.101 0.000 1.354 22 H CB 0.113 29.976 29.762 0.168 0.000 1.397 22 H HN 0.171 nan 8.280 nan 0.000 0.516 23 G N 0.730 109.547 108.800 0.029 0.000 2.459 23 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 23 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 23 G C 1.906 176.723 174.900 -0.138 0.000 1.183 23 G CA 1.135 46.210 45.100 -0.041 0.000 0.776 23 G HN 0.330 nan 8.290 nan 0.000 0.552 24 V N 1.716 121.574 119.914 -0.094 0.000 2.250 24 V HA -0.256 3.864 4.120 0.001 0.000 0.250 24 V C 3.357 179.380 176.094 -0.117 0.000 1.060 24 V CA 2.384 64.623 62.300 -0.101 0.000 1.030 24 V CB -0.963 30.831 31.823 -0.049 0.000 0.643 24 V HN 0.501 nan 8.190 nan 0.000 0.445 25 A N -0.810 121.946 122.820 -0.107 0.000 2.019 25 A HA -0.152 4.169 4.320 0.001 0.000 0.219 25 A C 2.086 179.585 177.584 -0.142 0.000 1.164 25 A CA 1.899 53.877 52.037 -0.098 0.000 0.644 25 A CB -0.452 18.512 19.000 -0.061 0.000 0.805 25 A HN 0.477 nan 8.150 nan 0.000 0.449 26 L N 0.040 121.126 121.223 -0.229 0.000 2.023 26 L HA -0.037 4.304 4.340 0.001 0.000 0.205 26 L C 2.183 178.955 176.870 -0.164 0.000 1.073 26 L CA 1.677 56.396 54.840 -0.202 0.000 0.745 26 L CB -0.681 41.240 42.059 -0.229 0.000 0.900 26 L HN 0.406 nan 8.230 nan 0.000 0.435 27 I N -0.365 120.008 120.570 -0.328 0.000 2.145 27 I HA -0.391 3.780 4.170 0.001 0.000 0.244 27 I C 2.716 178.773 176.117 -0.100 0.000 1.075 27 I CA 1.715 62.716 61.300 -0.498 0.000 1.332 27 I CB -0.338 37.352 38.000 -0.517 0.000 1.033 27 I HN 0.300 nan 8.210 nan 0.000 0.410 28 R N 0.428 120.886 120.500 -0.070 0.000 2.081 28 R HA -0.120 4.221 4.340 0.001 0.000 0.235 28 R C 2.427 178.729 176.300 0.004 0.000 1.131 28 R CA 1.470 57.566 56.100 -0.007 0.000 0.960 28 R CB -0.427 29.859 30.300 -0.023 0.000 0.856 28 R HN 0.395 nan 8.270 nan 0.000 0.436 29 A N 0.845 123.653 122.820 -0.021 0.000 1.969 29 A HA -0.107 4.214 4.320 0.001 0.000 0.218 29 A C 1.960 179.539 177.584 -0.009 0.000 1.169 29 A CA 1.066 53.094 52.037 -0.015 0.000 0.635 29 A CB -0.231 18.753 19.000 -0.027 0.000 0.810 29 A HN 0.115 nan 8.150 nan 0.000 0.445 30 I N -0.958 119.622 120.570 0.017 0.000 2.584 30 I HA -0.073 4.098 4.170 0.001 0.000 0.255 30 I C 2.445 178.603 176.117 0.068 0.000 1.145 30 I CA 0.817 62.103 61.300 -0.022 0.000 1.462 30 I CB -1.016 36.948 38.000 -0.060 0.000 1.102 30 I HN 0.397 nan 8.210 nan 0.000 0.433 31 R N 1.467 122.094 120.500 0.212 0.000 2.094 31 R HA -0.214 4.127 4.340 0.001 0.000 0.239 31 R C 2.019 178.306 176.300 -0.021 0.000 1.137 31 R CA 1.763 57.918 56.100 0.092 0.000 0.943 31 R CB -0.123 30.199 30.300 0.037 0.000 0.850 31 R HN 0.422 nan 8.270 nan 0.000 0.433 32 E N -0.099 120.097 120.200 -0.007 0.000 2.065 32 E HA -0.200 4.151 4.350 0.001 0.000 0.201 32 E C 1.945 178.539 176.600 -0.010 0.000 1.016 32 E CA 1.981 58.373 56.400 -0.014 0.000 0.818 32 E CB -0.157 29.539 29.700 -0.007 0.000 0.749 32 E HN 0.319 nan 8.360 nan 0.000 0.453 33 S N 0.118 115.807 115.700 -0.019 0.000 2.420 33 S HA -0.173 4.298 4.470 0.001 0.000 0.237 33 S C 1.908 176.535 174.600 0.045 0.000 1.023 33 S CA 0.856 59.058 58.200 0.004 0.000 0.991 33 S CB -0.201 62.970 63.200 -0.049 0.000 0.792 33 S HN 0.374 nan 8.310 nan 0.000 0.488 34 C N 1.124 120.391 119.300 -0.056 0.000 2.618 34 C HA 0.200 4.661 4.460 0.001 0.000 0.264 34 C C 1.209 176.274 174.990 0.125 0.000 1.334 34 C CA -0.776 58.171 59.018 -0.118 0.000 1.731 34 C CB -1.465 25.896 27.740 -0.631 0.000 1.852 34 C HN 0.605 nan 8.230 nan 0.000 0.566 35 Q N 0.655 120.487 119.800 0.054 0.000 2.263 35 Q HA 0.382 4.723 4.340 0.001 0.000 0.289 35 Q C 1.102 177.033 176.000 -0.115 0.000 1.061 35 Q CA 1.622 57.417 55.803 -0.013 0.000 0.927 35 Q CB 0.072 28.786 28.738 -0.039 0.000 1.154 35 Q HN 0.562 nan 8.270 nan 0.000 0.378 36 G N 2.884 111.596 108.800 -0.146 0.000 2.213 36 G HA2 -0.246 3.715 3.960 0.001 0.000 0.226 36 G HA3 -0.246 3.715 3.960 0.001 0.000 0.226 36 G C -0.302 174.359 174.900 -0.398 0.000 0.992 36 G CA -0.153 44.753 45.100 -0.323 0.000 0.632 36 G HN 0.531 nan 8.290 nan 0.000 0.511 37 F N 1.094 120.979 119.950 -0.108 0.000 2.404 37 F HA 0.571 5.099 4.527 0.002 0.000 0.339 37 F C 0.535 176.153 175.800 -0.303 0.000 1.105 37 F CA -0.656 57.147 58.000 -0.329 0.000 1.087 37 F CB 1.619 40.365 39.000 -0.423 0.000 1.143 37 F HN -0.047 nan 8.300 nan 0.000 0.491 38 D N 2.966 123.207 120.400 -0.266 0.000 3.110 38 D HA 0.210 4.850 4.640 0.001 0.000 0.254 38 D C -0.965 175.328 176.300 -0.012 0.000 1.283 38 D CA 0.161 54.102 54.000 -0.099 0.000 0.944 38 D CB -0.355 40.416 40.800 -0.048 0.000 1.066 38 D HN 0.050 nan 8.370 nan 0.000 0.496 39 F N -0.116 119.823 119.950 -0.018 0.000 2.613 39 F HA 0.424 4.952 4.527 0.002 0.000 0.342 39 F C 0.859 176.387 175.800 -0.453 0.000 1.066 39 F CA -1.434 56.419 58.000 -0.246 0.000 1.002 39 F CB 0.596 39.334 39.000 -0.436 0.000 1.319 39 F HN -0.157 nan 8.300 nan 0.000 0.495 40 D N 0.381 120.677 120.400 -0.174 0.000 2.264 40 D HA 0.385 5.026 4.640 0.001 0.000 0.249 40 D C -1.011 175.027 176.300 -0.436 0.000 1.070 40 D CA 0.362 54.228 54.000 -0.223 0.000 0.912 40 D CB 0.909 41.675 40.800 -0.057 0.000 1.193 40 D HN 0.063 nan 8.370 nan 0.000 0.427 41 F N -0.164 119.981 119.950 0.324 0.000 2.565 41 F HA 0.592 5.120 4.527 0.002 0.000 0.313 41 F C 0.813 176.895 175.800 0.469 0.000 1.091 41 F CA -0.878 57.385 58.000 0.438 0.000 0.915 41 F CB 2.421 41.829 39.000 0.680 0.000 1.208 41 F HN 0.232 nan 8.300 nan 0.000 0.453 42 G N 1.240 110.351 108.800 0.518 0.000 2.563 42 G HA2 0.666 4.627 3.960 0.001 0.000 0.302 42 G HA3 0.666 4.627 3.960 0.001 0.000 0.302 42 G C -2.303 172.712 174.900 0.190 0.000 1.301 42 G CA -0.607 44.710 45.100 0.361 0.000 0.965 42 G HN 0.414 nan 8.290 nan 0.000 0.480 43 F N 0.398 120.364 119.950 0.027 0.000 2.508 43 F HA 0.659 5.187 4.527 0.002 0.000 0.325 43 F C 0.294 176.065 175.800 -0.048 0.000 1.090 43 F CA -0.738 57.197 58.000 -0.108 0.000 0.945 43 F CB 2.639 41.415 39.000 -0.374 0.000 1.156 43 F HN 0.321 nan 8.300 nan 0.000 0.463 44 K N 5.380 125.863 120.400 0.138 0.000 2.324 44 K HA 0.658 4.979 4.320 0.001 0.000 0.253 44 K C -1.565 175.086 176.600 0.084 0.000 0.932 44 K CA -0.518 55.796 56.287 0.045 0.000 0.799 44 K CB 1.396 33.862 32.500 -0.056 0.000 1.154 44 K HN 0.664 nan 8.250 nan 0.000 0.425 45 L N 2.105 123.341 121.223 0.022 0.000 2.347 45 L HA 0.468 4.809 4.340 0.001 0.000 0.268 45 L C -0.291 176.585 176.870 0.009 0.000 1.019 45 L CA -1.083 53.788 54.840 0.052 0.000 0.806 45 L CB 1.782 43.877 42.059 0.059 0.000 1.339 45 L HN 0.586 nan 8.230 nan 0.000 0.463 46 Q N 0.386 120.259 119.800 0.121 0.000 2.320 46 Q HA 0.387 4.728 4.340 0.001 0.000 0.268 46 Q C -1.847 174.322 176.000 0.282 0.000 1.023 46 Q CA -0.600 55.300 55.803 0.161 0.000 0.744 46 Q CB 2.154 30.969 28.738 0.128 0.000 1.246 46 Q HN 0.297 nan 8.270 nan 0.000 0.462 47 Y N 1.866 122.177 120.300 0.020 0.000 2.331 47 Y HA 0.467 5.018 4.550 0.001 0.000 0.338 47 Y C -0.129 175.703 175.900 -0.112 0.000 0.976 47 Y CA -0.858 57.209 58.100 -0.055 0.000 1.137 47 Y CB 1.285 39.703 38.460 -0.070 0.000 1.172 47 Y HN 0.389 nan 8.280 nan 0.000 0.478 48 R N 2.134 122.553 120.500 -0.135 0.000 2.515 48 R HA 0.197 4.538 4.340 0.001 0.000 0.291 48 R C -0.471 175.703 176.300 -0.211 0.000 1.046 48 R CA -0.650 55.228 56.100 -0.370 0.000 0.914 48 R CB 1.716 31.545 30.300 -0.784 0.000 1.191 48 R HN 0.631 nan 8.270 nan 0.000 0.435 49 N N 5.264 123.897 118.700 -0.111 0.000 2.549 49 N HA -0.038 4.702 4.740 0.001 0.000 0.267 49 N C 0.669 176.218 175.510 0.065 0.000 1.182 49 N CA -0.233 52.797 53.050 -0.032 0.000 1.019 49 N CB 0.629 39.116 38.487 0.001 0.000 1.380 49 N HN 0.415 nan 8.380 nan 0.000 0.505 50 L N 2.356 123.608 121.223 0.048 0.000 2.079 50 L HA -0.172 4.168 4.340 0.001 0.000 0.210 50 L C 1.767 178.716 176.870 0.131 0.000 1.081 50 L CA 1.381 56.305 54.840 0.140 0.000 0.752 50 L CB -1.125 40.999 42.059 0.108 0.000 0.896 50 L HN 0.496 nan 8.230 nan 0.000 0.433 51 D N -0.750 119.694 120.400 0.073 0.000 2.172 51 D HA -0.179 4.461 4.640 0.001 0.000 0.196 51 D C 2.050 178.382 176.300 0.052 0.000 0.999 51 D CA 1.675 55.704 54.000 0.049 0.000 0.856 51 D CB 0.150 40.966 40.800 0.026 0.000 0.934 51 D HN 0.275 nan 8.370 nan 0.000 0.453 52 T N -1.359 113.246 114.554 0.084 0.000 3.000 52 T HA 0.069 4.419 4.350 0.001 0.000 0.248 52 T C 1.314 176.097 174.700 0.139 0.000 1.034 52 T CA -0.328 61.823 62.100 0.085 0.000 1.060 52 T CB 0.255 69.173 68.868 0.083 0.000 0.983 52 T HN 0.084 nan 8.240 nan 0.000 0.482 53 F N 1.373 121.346 119.950 0.039 0.000 2.270 53 F HA 0.439 4.966 4.527 0.001 0.000 0.295 53 F C 0.377 176.230 175.800 0.088 0.000 1.087 53 F CA 0.370 58.404 58.000 0.055 0.000 1.365 53 F CB 0.279 39.294 39.000 0.025 0.000 1.056 53 F HN -0.051 nan 8.300 nan 0.000 0.506 54 I N 1.731 122.367 120.570 0.110 0.000 2.312 54 I HA 0.056 4.227 4.170 0.001 0.000 0.291 54 I C 0.117 176.287 176.117 0.088 0.000 1.031 54 I CA -0.424 60.916 61.300 0.067 0.000 1.293 54 I CB 0.278 38.382 38.000 0.174 0.000 1.403 54 I HN 0.044 nan 8.210 nan 0.000 0.484 55 H N 5.296 124.380 119.070 0.023 0.000 2.815 55 H HA 0.072 4.629 4.556 0.002 0.000 0.350 55 H C 1.000 176.388 175.328 0.101 0.000 1.080 55 H CA 0.325 56.412 56.048 0.064 0.000 1.433 55 H CB 1.320 31.133 29.762 0.085 0.000 1.432 55 H HN 0.707 nan 8.280 nan 0.000 0.592 56 S N 2.794 118.368 115.700 -0.210 0.000 2.378 56 S HA -0.308 4.163 4.470 0.001 0.000 0.229 56 S C 2.371 177.027 174.600 0.093 0.000 1.052 56 S CA 2.035 60.200 58.200 -0.058 0.000 1.084 56 S CB -0.481 62.632 63.200 -0.145 0.000 0.950 56 S HN 0.846 nan 8.310 nan 0.000 0.440 57 S N 0.630 116.502 115.700 0.287 0.000 2.428 57 S HA -0.175 4.296 4.470 0.001 0.000 0.240 57 S C 1.316 175.819 174.600 -0.161 0.000 1.036 57 S CA 1.555 59.806 58.200 0.085 0.000 1.009 57 S CB -0.602 62.649 63.200 0.085 0.000 0.803 57 S HN 0.508 nan 8.310 nan 0.000 0.486 58 F N 1.135 121.142 119.950 0.094 0.000 2.706 58 F HA 0.431 4.959 4.527 0.002 0.000 0.308 58 F C 0.893 176.713 175.800 0.034 0.000 1.095 58 F CA -0.693 57.334 58.000 0.046 0.000 1.244 58 F CB 0.284 39.303 39.000 0.033 0.000 1.063 58 F HN -0.066 nan 8.300 nan 0.000 0.582 59 K N 0.369 120.865 120.400 0.162 0.000 2.489 59 K HA 0.299 4.620 4.320 0.001 0.000 0.278 59 K C 1.202 177.849 176.600 0.078 0.000 1.000 59 K CA 0.984 57.338 56.287 0.111 0.000 1.012 59 K CB 0.082 32.623 32.500 0.068 0.000 0.903 59 K HN 0.332 nan 8.250 nan 0.000 0.485 60 G N 2.269 111.117 108.800 0.079 0.000 2.157 60 G HA2 -0.266 3.694 3.960 0.001 0.000 0.248 60 G HA3 -0.266 3.694 3.960 0.001 0.000 0.248 60 G C -0.068 174.864 174.900 0.053 0.000 0.979 60 G CA -0.208 44.924 45.100 0.053 0.000 0.650 60 G HN 0.548 nan 8.290 nan 0.000 0.529 61 R N -0.104 120.447 120.500 0.086 0.000 2.604 61 R HA 0.534 4.875 4.340 0.001 0.000 0.287 61 R C -0.961 175.388 176.300 0.081 0.000 0.970 61 R CA -0.608 55.545 56.100 0.089 0.000 0.946 61 R CB 1.260 31.650 30.300 0.149 0.000 1.127 61 R HN 0.086 nan 8.270 nan 0.000 0.473 62 D N 0.472 120.902 120.400 0.050 0.000 2.895 62 D HA 0.042 4.683 4.640 0.001 0.000 0.350 62 D C 0.006 176.313 176.300 0.011 0.000 1.389 62 D CA 0.020 54.029 54.000 0.015 0.000 0.812 62 D CB 0.305 41.104 40.800 -0.002 0.000 1.164 62 D HN 0.464 nan 8.370 nan 0.000 0.455 63 D N -0.347 120.084 120.400 0.051 0.000 2.388 63 D HA 0.022 4.662 4.640 0.001 0.000 0.208 63 D C 0.397 176.723 176.300 0.045 0.000 1.035 63 D CA 0.581 54.616 54.000 0.059 0.000 0.875 63 D CB 0.737 41.602 40.800 0.107 0.000 0.984 63 D HN 0.086 nan 8.370 nan 0.000 0.508 64 V N -2.824 117.106 119.914 0.026 0.000 3.147 64 V HA 0.484 4.605 4.120 0.001 0.000 0.306 64 V C -0.266 175.747 176.094 -0.135 0.000 1.209 64 V CA -1.374 60.900 62.300 -0.043 0.000 1.023 64 V CB 1.632 33.433 31.823 -0.038 0.000 1.059 64 V HN -0.123 nan 8.190 nan 0.000 0.435 65 K N 0.668 120.938 120.400 -0.217 0.000 2.336 65 K HA 0.264 4.585 4.320 0.001 0.000 0.262 65 K C 0.024 176.388 176.600 -0.394 0.000 0.992 65 K CA 0.975 57.004 56.287 -0.430 0.000 0.927 65 K CB 0.028 32.106 32.500 -0.703 0.000 0.956 65 K HN 0.950 nan 8.250 nan 0.000 0.495 66 Y N -1.440 118.630 120.300 -0.383 0.000 3.021 66 Y HA -0.430 4.121 4.550 0.001 0.000 0.469 66 Y C 1.557 176.968 175.900 -0.816 0.000 1.266 66 Y CA 1.187 58.844 58.100 -0.737 0.000 2.486 66 Y CB -1.996 35.895 38.460 -0.949 0.000 0.892 66 Y HN 0.403 nan 8.280 nan 0.000 0.506 67 V N 0.689 120.418 119.914 -0.308 0.000 2.231 67 V HA -0.386 3.735 4.120 0.001 0.000 0.250 67 V C 2.386 178.442 176.094 -0.065 0.000 1.058 67 V CA 2.641 64.853 62.300 -0.147 0.000 1.022 67 V CB -0.682 31.133 31.823 -0.015 0.000 0.640 67 V HN 0.475 nan 8.190 nan 0.000 0.445 68 K N -0.044 120.319 120.400 -0.062 0.000 2.001 68 K HA -0.302 4.019 4.320 0.001 0.000 0.214 68 K C 2.406 179.015 176.600 0.015 0.000 1.050 68 K CA 2.329 58.610 56.287 -0.011 0.000 0.934 68 K CB -0.242 32.242 32.500 -0.026 0.000 0.718 68 K HN 0.276 nan 8.250 nan 0.000 0.443 69 R N 0.430 120.908 120.500 -0.037 0.000 2.096 69 R HA -0.136 4.205 4.340 0.001 0.000 0.240 69 R C 2.117 178.550 176.300 0.222 0.000 1.139 69 R CA 1.889 58.020 56.100 0.051 0.000 0.952 69 R CB -0.728 29.585 30.300 0.022 0.000 0.854 69 R HN 0.291 nan 8.270 nan 0.000 0.436 70 F N 0.472 120.464 119.950 0.071 0.000 2.046 70 F HA -0.228 4.299 4.527 0.001 0.000 0.297 70 F C 2.423 178.261 175.800 0.063 0.000 1.123 70 F CA 1.351 59.388 58.000 0.062 0.000 1.199 70 F CB -0.383 38.660 39.000 0.071 0.000 0.972 70 F HN 0.199 nan 8.300 nan 0.000 0.474 71 E N 0.434 120.785 120.200 0.252 0.000 2.070 71 E HA -0.255 4.096 4.350 0.001 0.000 0.197 71 E C 1.959 178.633 176.600 0.124 0.000 1.004 71 E CA 1.509 58.006 56.400 0.161 0.000 0.805 71 E CB -0.329 29.445 29.700 0.122 0.000 0.744 71 E HN 0.484 nan 8.360 nan 0.000 0.451 72 E N -0.333 119.933 120.200 0.110 0.000 2.171 72 E HA -0.166 4.185 4.350 0.001 0.000 0.197 72 E C 1.786 178.447 176.600 0.101 0.000 0.997 72 E CA 1.652 58.106 56.400 0.089 0.000 0.810 72 E CB -0.004 29.740 29.700 0.072 0.000 0.738 72 E HN 0.327 nan 8.360 nan 0.000 0.467 73 T N -1.656 112.978 114.554 0.133 0.000 3.145 73 T HA 0.110 4.460 4.350 0.001 0.000 0.255 73 T C 0.674 175.484 174.700 0.183 0.000 1.039 73 T CA -0.508 61.690 62.100 0.163 0.000 0.928 73 T CB 0.064 69.025 68.868 0.156 0.000 1.029 73 T HN -0.036 nan 8.240 nan 0.000 0.554 74 R N 1.603 122.177 120.500 0.124 0.000 2.494 74 R HA 0.120 4.461 4.340 0.001 0.000 0.291 74 R C -0.861 175.459 176.300 0.033 0.000 0.953 74 R CA 0.377 56.524 56.100 0.077 0.000 1.098 74 R CB -0.016 30.321 30.300 0.061 0.000 0.911 74 R HN 0.450 nan 8.270 nan 0.000 0.407 75 L N 4.428 125.643 121.223 -0.013 0.000 2.362 75 L HA 0.319 4.659 4.340 0.001 0.000 0.271 75 L C -0.015 176.809 176.870 -0.076 0.000 1.002 75 L CA -1.101 53.691 54.840 -0.080 0.000 0.818 75 L CB 2.147 44.090 42.059 -0.194 0.000 1.298 75 L HN 0.622 nan 8.230 nan 0.000 0.420 76 Q N 2.333 122.096 119.800 -0.062 0.000 2.317 76 Q HA 0.218 4.559 4.340 0.001 0.000 0.229 76 Q C -1.685 174.281 176.000 -0.056 0.000 0.984 76 Q CA -1.680 54.091 55.803 -0.054 0.000 0.911 76 Q CB 0.846 29.565 28.738 -0.032 0.000 1.217 76 Q HN 0.315 nan 8.270 nan 0.000 0.501 77 P HA -0.224 nan 4.420 nan 0.000 0.216 77 P C 1.092 178.431 177.300 0.066 0.000 1.153 77 P CA 1.502 64.620 63.100 0.029 0.000 0.858 77 P CB 0.168 31.890 31.700 0.037 0.000 0.789 78 E N -0.047 120.158 120.200 0.008 0.000 2.209 78 E HA -0.185 4.165 4.350 0.001 0.000 0.196 78 E C 0.602 177.173 176.600 -0.047 0.000 0.993 78 E CA 0.869 57.252 56.400 -0.028 0.000 0.819 78 E CB -0.042 29.645 29.700 -0.021 0.000 0.745 78 E HN 0.392 nan 8.360 nan 0.000 0.477 82 K N 0.814 121.154 120.400 -0.100 0.000 2.063 82 K HA -0.056 4.265 4.320 0.001 0.000 0.208 82 K C 1.738 178.311 176.600 -0.045 0.000 1.048 82 K CA 1.719 57.969 56.287 -0.063 0.000 0.928 82 K CB -0.175 32.295 32.500 -0.049 0.000 0.713 82 K HN 0.343 nan 8.250 nan 0.000 0.442 83 L N 0.316 121.518 121.223 -0.035 0.000 2.017 83 L HA -0.207 4.134 4.340 0.001 0.000 0.208 83 L C 2.401 179.264 176.870 -0.011 0.000 1.073 83 L CA 1.042 55.863 54.840 -0.030 0.000 0.745 83 L CB -0.581 41.472 42.059 -0.011 0.000 0.894 83 L HN 0.048 nan 8.230 nan 0.000 0.432 84 V N 0.391 120.322 119.914 0.028 0.000 2.252 84 V HA -0.382 3.739 4.120 0.001 0.000 0.249 84 V C 2.838 178.950 176.094 0.030 0.000 1.056 84 V CA 2.028 64.357 62.300 0.048 0.000 1.022 84 V CB -1.069 30.799 31.823 0.075 0.000 0.641 84 V HN 0.530 nan 8.190 nan 0.000 0.445 85 A N -0.896 121.924 122.820 -0.001 0.000 1.903 85 A HA -0.208 4.113 4.320 0.001 0.000 0.219 85 A C 1.574 179.166 177.584 0.014 0.000 1.191 85 A CA 1.518 53.555 52.037 0.001 0.000 0.638 85 A CB -0.414 18.573 19.000 -0.021 0.000 0.823 85 A HN 0.567 nan 8.150 nan 0.000 0.451 89 A N 1.604 124.473 122.820 0.082 0.000 1.969 89 A HA -0.063 4.257 4.320 0.001 0.000 0.218 89 A C 1.309 178.914 177.584 0.035 0.000 1.169 89 A CA 1.243 53.308 52.037 0.047 0.000 0.635 89 A CB -0.398 18.620 19.000 0.030 0.000 0.810 89 A HN 0.292 nan 8.150 nan 0.000 0.445 90 N N -0.094 118.639 118.700 0.056 0.000 2.434 90 N HA 0.103 4.844 4.740 0.001 0.000 0.196 90 N C 0.857 176.281 175.510 -0.143 0.000 1.183 90 N CA 0.703 53.740 53.050 -0.022 0.000 0.849 90 N CB 0.095 38.613 38.487 0.051 0.000 0.992 90 N HN 0.593 nan 8.380 nan 0.000 0.460 91 G N 1.189 109.973 108.800 -0.026 0.000 2.273 91 G HA2 -0.288 3.673 3.960 0.001 0.000 0.280 91 G HA3 -0.288 3.673 3.960 0.001 0.000 0.280 91 G C -0.253 174.641 174.900 -0.010 0.000 1.047 91 G CA -0.060 45.032 45.100 -0.013 0.000 0.869 91 G HN 0.240 nan 8.290 nan 0.000 0.502 92 F N 0.299 120.369 119.950 0.200 0.000 2.377 92 F HA 0.494 5.021 4.527 0.001 0.000 0.328 92 F C 1.286 177.214 175.800 0.213 0.000 1.094 92 F CA -0.643 57.526 58.000 0.282 0.000 1.093 92 F CB 0.958 40.176 39.000 0.363 0.000 1.214 92 F HN -0.047 nan 8.300 nan 0.000 0.518 93 K N 1.648 122.318 120.400 0.450 0.000 2.382 93 K HA 0.485 4.806 4.320 0.001 0.000 0.275 93 K C -0.392 176.361 176.600 0.256 0.000 1.009 93 K CA -0.389 56.060 56.287 0.269 0.000 0.970 93 K CB 0.624 33.242 32.500 0.197 0.000 0.934 93 K HN 0.649 nan 8.250 nan 0.000 0.479 94 A N 4.437 127.355 122.820 0.165 0.000 2.260 94 A HA 0.491 4.812 4.320 0.001 0.000 0.308 94 A C -0.239 177.378 177.584 0.055 0.000 1.254 94 A CA -0.616 51.493 52.037 0.121 0.000 0.874 94 A CB 0.053 19.111 19.000 0.097 0.000 1.153 94 A HN 0.663 nan 8.150 nan 0.000 0.527 95 I N 1.115 121.703 120.570 0.031 0.000 2.689 95 I HA 0.532 4.703 4.170 0.001 0.000 0.299 95 I C -0.581 175.473 176.117 -0.104 0.000 1.059 95 I CA -0.592 60.688 61.300 -0.034 0.000 1.055 95 I CB 2.214 40.198 38.000 -0.026 0.000 1.243 95 I HN 0.678 nan 8.210 nan 0.000 0.425 96 C N 2.620 121.821 119.300 -0.166 0.000 3.086 96 C HA 0.585 5.046 4.460 0.001 0.000 0.311 96 C C -0.304 174.548 174.990 -0.230 0.000 1.260 96 C CA -0.077 58.785 59.018 -0.260 0.000 1.426 96 C CB 2.128 29.568 27.740 -0.500 0.000 1.826 96 C HN 0.840 nan 8.230 nan 0.000 0.474 97 T N 6.652 121.075 114.554 -0.217 0.000 2.753 97 T HA 0.450 4.801 4.350 0.001 0.000 0.297 97 T C -2.648 171.880 174.700 -0.286 0.000 0.981 97 T CA -0.477 61.447 62.100 -0.293 0.000 0.956 97 T CB 1.094 69.772 68.868 -0.317 0.000 0.936 97 T HN 0.646 nan 8.240 nan 0.000 0.463 98 P HA 0.395 nan 4.420 nan 0.000 0.286 98 P C -0.470 176.618 177.300 -0.353 0.000 1.261 98 P CA -0.650 62.353 63.100 -0.160 0.000 0.821 98 P CB 1.043 32.684 31.700 -0.099 0.000 1.013 99 F N 0.488 120.336 119.950 -0.170 0.000 2.706 99 F HA 0.152 4.679 4.527 0.002 0.000 0.308 99 F C 0.665 176.436 175.800 -0.047 0.000 1.095 99 F CA 0.147 58.042 58.000 -0.175 0.000 1.244 99 F CB 0.466 39.204 39.000 -0.436 0.000 1.063 99 F HN 0.259 nan 8.300 nan 0.000 0.582 100 D N -1.948 118.514 120.400 0.102 0.000 2.652 100 D HA 0.146 4.787 4.640 0.001 0.000 0.285 100 D C 0.637 176.980 176.300 0.072 0.000 1.173 100 D CA -0.636 53.452 54.000 0.146 0.000 0.981 100 D CB 0.238 41.172 40.800 0.223 0.000 1.440 100 D HN -0.074 nan 8.370 nan 0.000 0.485 101 E N -0.094 120.150 120.200 0.073 0.000 2.216 101 E HA -0.118 4.233 4.350 0.001 0.000 0.192 101 E C 1.190 177.811 176.600 0.035 0.000 0.988 101 E CA 0.714 57.141 56.400 0.046 0.000 0.834 101 E CB -0.177 29.552 29.700 0.048 0.000 0.772 101 E HN 0.676 nan 8.360 nan 0.000 0.479 102 E N 1.111 121.333 120.200 0.038 0.000 2.204 102 E HA -0.063 4.288 4.350 0.001 0.000 0.194 102 E C 1.835 178.436 176.600 0.002 0.000 0.989 102 E CA 0.944 57.354 56.400 0.016 0.000 0.824 102 E CB 0.111 29.819 29.700 0.014 0.000 0.756 102 E HN 0.078 nan 8.360 nan 0.000 0.477 103 S N -0.718 114.993 115.700 0.019 0.000 2.406 103 S HA -0.091 4.380 4.470 0.001 0.000 0.228 103 S C 1.875 176.521 174.600 0.078 0.000 1.020 103 S CA 0.625 58.857 58.200 0.054 0.000 0.965 103 S CB 0.112 63.362 63.200 0.084 0.000 0.798 103 S HN 0.109 nan 8.310 nan 0.000 0.488 104 V N 2.302 122.234 119.914 0.029 0.000 2.358 104 V HA -0.164 3.957 4.120 0.001 0.000 0.246 104 V C 1.991 178.094 176.094 0.016 0.000 1.047 104 V CA 1.689 63.996 62.300 0.011 0.000 1.035 104 V CB -0.743 31.079 31.823 -0.002 0.000 0.658 104 V HN 0.356 nan 8.190 nan 0.000 0.452 105 D N 0.037 120.445 120.400 0.012 0.000 2.133 105 D HA -0.195 4.445 4.640 0.001 0.000 0.195 105 D C 1.904 178.202 176.300 -0.003 0.000 0.997 105 D CA 1.295 55.300 54.000 0.007 0.000 0.840 105 D CB -0.281 40.520 40.800 0.002 0.000 0.947 105 D HN 0.345 nan 8.370 nan 0.000 0.452 106 L N 0.275 121.482 121.223 -0.026 0.000 2.131 106 L HA 0.045 4.386 4.340 0.001 0.000 0.206 106 L C 2.138 178.980 176.870 -0.046 0.000 1.087 106 L CA 0.860 55.622 54.840 -0.129 0.000 0.767 106 L CB -0.224 41.661 42.059 -0.289 0.000 0.917 106 L HN -0.020 nan 8.230 nan 0.000 0.441 107 I N -0.491 120.131 120.570 0.086 0.000 2.208 107 I HA -0.318 3.853 4.170 0.001 0.000 0.245 107 I C 2.319 178.471 176.117 0.057 0.000 1.097 107 I CA 1.472 62.805 61.300 0.055 0.000 1.363 107 I CB -0.219 37.760 38.000 -0.035 0.000 1.051 107 I HN 0.361 nan 8.210 nan 0.000 0.413 108 E N 0.635 120.859 120.200 0.040 0.000 2.072 108 E HA -0.191 4.159 4.350 0.001 0.000 0.191 108 E C 2.340 178.984 176.600 0.073 0.000 0.985 108 E CA 1.285 57.712 56.400 0.044 0.000 0.801 108 E CB -0.213 29.504 29.700 0.028 0.000 0.750 108 E HN 0.522 nan 8.360 nan 0.000 0.452 109 A N 1.334 124.203 122.820 0.080 0.000 1.933 109 A HA -0.196 4.125 4.320 0.001 0.000 0.218 109 A C 1.749 179.469 177.584 0.228 0.000 1.175 109 A CA 1.392 53.504 52.037 0.125 0.000 0.628 109 A CB -0.815 18.252 19.000 0.112 0.000 0.814 109 A HN 0.321 nan 8.150 nan 0.000 0.444 110 H N -1.910 117.210 119.070 0.083 0.000 2.548 110 H HA 0.222 4.779 4.556 0.002 0.000 0.268 110 H C 1.552 176.920 175.328 0.066 0.000 0.975 110 H CA 0.085 56.187 56.048 0.090 0.000 1.195 110 H CB 0.215 30.076 29.762 0.166 0.000 1.397 110 H HN 0.676 nan 8.280 nan 0.000 0.572 111 G N 1.399 110.301 108.800 0.170 0.000 2.136 111 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 111 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 111 G C 0.262 175.210 174.900 0.081 0.000 0.989 111 G CA -0.075 45.083 45.100 0.098 0.000 0.682 111 G HN 0.224 nan 8.290 nan 0.000 0.522 112 I N 0.428 121.049 120.570 0.085 0.000 2.815 112 I HA 0.027 4.198 4.170 0.001 0.000 0.291 112 I C 1.476 177.605 176.117 0.019 0.000 1.209 112 I CA 0.939 62.261 61.300 0.037 0.000 1.431 112 I CB 0.666 38.651 38.000 -0.024 0.000 1.351 112 I HN 0.332 nan 8.210 nan 0.000 0.585 113 E N 4.705 124.916 120.200 0.019 0.000 2.276 113 E HA 0.266 4.617 4.350 0.001 0.000 0.193 113 E C -0.135 176.461 176.600 -0.005 0.000 0.983 113 E CA 0.559 56.968 56.400 0.016 0.000 0.861 113 E CB 0.571 30.292 29.700 0.035 0.000 0.817 113 E HN 0.467 nan 8.360 nan 0.000 0.485 114 I N 0.960 121.517 120.570 -0.022 0.000 2.769 114 I HA 0.334 4.504 4.170 0.001 0.000 0.298 114 I C -0.895 175.181 176.117 -0.069 0.000 1.128 114 I CA -0.879 60.397 61.300 -0.041 0.000 1.031 114 I CB 2.551 40.528 38.000 -0.037 0.000 1.235 114 I HN -0.143 nan 8.210 nan 0.000 0.423 115 I N 4.935 125.458 120.570 -0.078 0.000 2.339 115 I HA 0.338 4.509 4.170 0.001 0.000 0.290 115 I C -0.132 175.916 176.117 -0.115 0.000 0.994 115 I CA -0.749 60.488 61.300 -0.104 0.000 1.191 115 I CB 1.348 39.292 38.000 -0.092 0.000 1.343 115 I HN 0.323 nan 8.210 nan 0.000 0.458 116 K N 6.933 127.247 120.400 -0.142 0.000 2.130 116 K HA 0.602 4.923 4.320 0.001 0.000 0.268 116 K C -0.861 175.630 176.600 -0.181 0.000 0.983 116 K CA -0.639 55.564 56.287 -0.140 0.000 0.893 116 K CB 1.691 34.108 32.500 -0.139 0.000 1.066 116 K HN 0.526 nan 8.250 nan 0.000 0.450 117 I N 2.933 123.418 120.570 -0.141 0.000 2.355 117 I HA 0.230 4.401 4.170 0.001 0.000 0.288 117 I C 0.362 176.413 176.117 -0.111 0.000 0.999 117 I CA -0.764 60.436 61.300 -0.168 0.000 1.163 117 I CB 1.761 39.693 38.000 -0.114 0.000 1.316 117 I HN 0.578 nan 8.210 nan 0.000 0.454 118 A N 4.295 126.995 122.820 -0.200 0.000 2.406 118 A HA 0.198 4.519 4.320 0.001 0.000 0.243 118 A C 1.319 178.933 177.584 0.050 0.000 1.082 118 A CA -0.005 52.008 52.037 -0.041 0.000 0.786 118 A CB 0.358 19.376 19.000 0.029 0.000 1.029 118 A HN 0.781 nan 8.150 nan 0.000 0.495 119 S N -0.108 115.644 115.700 0.086 0.000 2.383 119 S HA -0.225 4.246 4.470 0.001 0.000 0.229 119 S C 1.937 176.605 174.600 0.112 0.000 1.030 119 S CA 1.836 60.078 58.200 0.069 0.000 1.002 119 S CB -0.809 62.409 63.200 0.031 0.000 0.829 119 S HN 1.032 nan 8.310 nan 0.000 0.467 120 C N 0.807 120.189 119.300 0.136 0.000 2.448 120 C HA 0.165 4.625 4.460 0.001 0.000 0.280 120 C C 2.127 177.188 174.990 0.119 0.000 1.398 120 C CA 0.113 59.211 59.018 0.133 0.000 1.774 120 C CB -1.341 26.496 27.740 0.161 0.000 1.888 120 C HN 0.381 nan 8.230 nan 0.000 0.519 121 S N -0.123 115.633 115.700 0.094 0.000 2.557 121 S HA 0.184 4.655 4.470 0.001 0.000 0.223 121 S C 0.938 175.491 174.600 -0.079 0.000 0.969 121 S CA -0.333 57.867 58.200 0.000 0.000 0.927 121 S CB -0.623 62.531 63.200 -0.078 0.000 0.806 121 S HN 0.656 nan 8.310 nan 0.000 0.489 122 F N 3.714 123.567 119.950 -0.162 0.000 2.120 122 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 122 F C 2.123 177.702 175.800 -0.367 0.000 1.095 122 F CA 1.689 59.557 58.000 -0.221 0.000 1.249 122 F CB -0.148 38.765 39.000 -0.146 0.000 0.995 122 F HN 0.259 nan 8.300 nan 0.000 0.480 123 T N -2.594 111.805 114.554 -0.258 0.000 3.264 123 T HA 0.082 4.433 4.350 0.001 0.000 0.257 123 T C 0.194 174.490 174.700 -0.675 0.000 0.976 123 T CA -0.391 61.341 62.100 -0.614 0.000 0.908 123 T CB -0.496 68.240 68.868 -0.220 0.000 1.082 123 T HN 0.156 nan 8.240 nan 0.000 0.567 124 D N 0.571 120.666 120.400 -0.510 0.000 2.558 124 D HA 0.092 4.732 4.640 0.001 0.000 0.221 124 D C 0.160 176.267 176.300 -0.322 0.000 1.143 124 D CA -0.564 53.267 54.000 -0.281 0.000 1.010 124 D CB -0.068 40.655 40.800 -0.128 0.000 1.068 124 D HN 0.490 nan 8.370 nan 0.000 0.511 125 W N 2.083 123.309 121.300 -0.125 0.000 2.305 125 W HA -0.162 4.498 4.660 0.000 0.000 0.308 125 W C -0.729 175.717 176.519 -0.122 0.000 1.226 125 W CA 0.778 58.012 57.345 -0.184 0.000 1.253 125 W CB -1.230 28.119 29.460 -0.187 0.000 1.146 125 W HN 0.489 nan 8.180 nan 0.000 0.507 126 P HA -0.167 nan 4.420 nan 0.000 0.217 126 P C 1.720 179.052 177.300 0.052 0.000 1.151 126 P CA 1.206 64.361 63.100 0.092 0.000 0.828 126 P CB -0.211 31.537 31.700 0.081 0.000 0.788 127 L N -0.690 120.537 121.223 0.007 0.000 2.027 127 L HA -0.108 4.233 4.340 0.001 0.000 0.206 127 L C 2.144 178.992 176.870 -0.038 0.000 1.074 127 L CA 1.728 56.557 54.840 -0.017 0.000 0.745 127 L CB -1.406 40.625 42.059 -0.046 0.000 0.898 127 L HN -0.147 nan 8.230 nan 0.000 0.433 128 L N -0.592 120.566 121.223 -0.109 0.000 2.081 128 L HA -0.275 4.066 4.340 0.001 0.000 0.212 128 L C 2.505 179.450 176.870 0.125 0.000 1.080 128 L CA 1.892 56.676 54.840 -0.092 0.000 0.754 128 L CB -0.611 41.238 42.059 -0.350 0.000 0.893 128 L HN 0.412 nan 8.230 nan 0.000 0.433 129 E N -0.430 119.854 120.200 0.140 0.000 2.285 129 E HA -0.194 4.157 4.350 0.001 0.000 0.194 129 E C 2.149 178.844 176.600 0.159 0.000 0.997 129 E CA 0.330 56.874 56.400 0.240 0.000 0.845 129 E CB 0.205 30.020 29.700 0.191 0.000 0.782 129 E HN 0.148 nan 8.360 nan 0.000 0.491 130 R N 0.574 121.131 120.500 0.095 0.000 2.062 130 R HA 0.037 4.378 4.340 0.001 0.000 0.226 130 R C 1.911 178.240 176.300 0.049 0.000 1.125 130 R CA 1.273 57.410 56.100 0.062 0.000 0.966 130 R CB -0.533 29.791 30.300 0.041 0.000 0.861 130 R HN 0.189 nan 8.270 nan 0.000 0.433 131 I N 0.693 121.285 120.570 0.037 0.000 2.264 131 I HA -0.239 3.931 4.170 0.001 0.000 0.248 131 I C 2.088 178.225 176.117 0.034 0.000 1.111 131 I CA 1.364 62.673 61.300 0.014 0.000 1.382 131 I CB -0.417 37.570 38.000 -0.021 0.000 1.060 131 I HN 0.303 nan 8.210 nan 0.000 0.418 132 A N 0.353 123.230 122.820 0.094 0.000 2.076 132 A HA -0.177 4.144 4.320 0.001 0.000 0.220 132 A C 2.127 179.716 177.584 0.009 0.000 1.160 132 A CA 1.305 53.372 52.037 0.050 0.000 0.653 132 A CB -0.351 18.701 19.000 0.087 0.000 0.801 132 A HN 0.248 nan 8.150 nan 0.000 0.455 133 R N 0.131 120.649 120.500 0.030 0.000 2.275 133 R HA 0.112 4.453 4.340 0.001 0.000 0.199 133 R C 1.150 177.452 176.300 0.004 0.000 0.989 133 R CA 0.595 56.705 56.100 0.016 0.000 1.016 133 R CB -1.098 29.220 30.300 0.029 0.000 0.918 133 R HN 0.494 nan 8.270 nan 0.000 0.473 134 S N 1.600 117.300 115.700 -0.000 0.000 2.645 134 S HA 0.083 4.554 4.470 0.001 0.000 0.266 134 S C 0.040 174.631 174.600 -0.015 0.000 1.258 134 S CA -0.517 57.679 58.200 -0.006 0.000 0.990 134 S CB 0.850 64.044 63.200 -0.011 0.000 0.967 134 S HN 0.323 nan 8.310 nan 0.000 0.556 135 D N 1.305 121.697 120.400 -0.014 0.000 3.010 135 D HA 0.315 4.956 4.640 0.001 0.000 0.347 135 D C -0.824 175.465 176.300 -0.018 0.000 1.340 135 D CA -0.444 53.545 54.000 -0.018 0.000 0.858 135 D CB -0.178 40.614 40.800 -0.013 0.000 1.111 135 D HN 0.277 nan 8.370 nan 0.000 0.482 136 K N 0.926 121.312 120.400 -0.023 0.000 2.324 136 K HA 0.485 4.806 4.320 0.001 0.000 0.253 136 K C -2.735 173.845 176.600 -0.035 0.000 0.932 136 K CA -2.021 54.251 56.287 -0.025 0.000 0.799 136 K CB 2.187 34.671 32.500 -0.026 0.000 1.154 136 K HN -0.073 nan 8.250 nan 0.000 0.425 137 P HA -0.048 nan 4.420 nan 0.000 0.265 137 P C -0.948 176.322 177.300 -0.051 0.000 1.187 137 P CA -0.191 62.884 63.100 -0.043 0.000 0.766 137 P CB 0.491 32.167 31.700 -0.040 0.000 0.820 138 V N 3.735 123.616 119.914 -0.056 0.000 2.513 138 V HA 0.421 4.542 4.120 0.001 0.000 0.299 138 V C 0.071 176.126 176.094 -0.065 0.000 1.035 138 V CA -0.572 61.690 62.300 -0.063 0.000 0.889 138 V CB 2.202 33.990 31.823 -0.058 0.000 0.988 138 V HN 0.201 nan 8.190 nan 0.000 0.440 139 V N 3.060 122.930 119.914 -0.073 0.000 2.588 139 V HA 0.879 5.000 4.120 0.001 0.000 0.304 139 V C -0.015 176.045 176.094 -0.057 0.000 1.042 139 V CA -0.458 61.797 62.300 -0.074 0.000 0.877 139 V CB 1.766 33.533 31.823 -0.093 0.000 0.996 139 V HN 1.049 nan 8.190 nan 0.000 0.425 140 A N 3.201 126.007 122.820 -0.023 0.000 2.359 140 A HA 0.825 5.146 4.320 0.001 0.000 0.303 140 A C -0.357 177.259 177.584 0.053 0.000 1.066 140 A CA -0.411 51.661 52.037 0.059 0.000 0.730 140 A CB 1.847 20.938 19.000 0.152 0.000 1.211 140 A HN 0.637 nan 8.150 nan 0.000 0.439 141 S N 0.153 115.877 115.700 0.040 0.000 2.654 141 S HA 0.660 5.130 4.470 0.001 0.000 0.283 141 S C 0.702 175.165 174.600 -0.227 0.000 1.180 141 S CA -0.104 58.055 58.200 -0.068 0.000 1.021 141 S CB 1.381 64.557 63.200 -0.040 0.000 1.018 141 S HN 0.723 nan 8.310 nan 0.000 0.532 142 T N 1.470 115.837 114.554 -0.311 0.000 3.087 142 T HA 0.335 4.686 4.350 0.001 0.000 0.283 142 T C 0.214 174.702 174.700 -0.354 0.000 0.956 142 T CA -0.055 61.698 62.100 -0.579 0.000 0.894 142 T CB 0.174 68.757 68.868 -0.474 0.000 1.160 142 T HN 0.739 nan 8.240 nan 0.000 0.532 143 A N 0.749 123.453 122.820 -0.193 0.000 2.580 143 A HA 0.436 4.756 4.320 0.001 0.000 0.244 143 A C 1.654 179.189 177.584 -0.082 0.000 1.045 143 A CA 0.860 52.837 52.037 -0.100 0.000 0.761 143 A CB -0.821 18.143 19.000 -0.060 0.000 0.962 143 A HN 1.010 nan 8.150 nan 0.000 0.512 144 G N 1.102 109.880 108.800 -0.037 0.000 2.233 144 G HA2 0.099 4.060 3.960 0.001 0.000 0.270 144 G HA3 0.099 4.060 3.960 0.001 0.000 0.270 144 G C 0.556 175.440 174.900 -0.026 0.000 1.011 144 G CA 0.743 45.835 45.100 -0.012 0.000 0.762 144 G HN 2.235 nan 8.290 nan 0.000 0.511 145 A N -0.042 122.719 122.820 -0.097 0.000 2.388 145 A HA 0.701 5.022 4.320 0.001 0.000 0.257 145 A C 0.975 178.559 177.584 0.001 0.000 1.095 145 A CA -0.245 51.749 52.037 -0.072 0.000 0.791 145 A CB 0.391 19.217 19.000 -0.291 0.000 1.029 145 A HN 0.615 nan 8.150 nan 0.000 0.489 146 R N 1.248 121.785 120.500 0.061 0.000 2.615 146 R HA 0.238 4.578 4.340 0.001 0.000 0.270 146 R C 1.085 177.447 176.300 0.103 0.000 1.081 146 R CA -0.454 55.691 56.100 0.075 0.000 1.154 146 R CB 0.544 30.893 30.300 0.082 0.000 1.063 146 R HN 0.893 nan 8.270 nan 0.000 0.519 147 R N 1.339 121.900 120.500 0.102 0.000 2.133 147 R HA -0.197 4.144 4.340 0.001 0.000 0.247 147 R C 1.656 178.061 176.300 0.176 0.000 1.151 147 R CA 2.156 58.340 56.100 0.140 0.000 0.971 147 R CB 0.044 30.408 30.300 0.105 0.000 0.866 147 R HN 0.700 nan 8.270 nan 0.000 0.447 148 E N 0.159 120.447 120.200 0.147 0.000 2.208 148 E HA -0.154 4.197 4.350 0.001 0.000 0.193 148 E C 1.085 177.802 176.600 0.195 0.000 0.988 148 E CA 0.948 57.439 56.400 0.151 0.000 0.828 148 E CB -0.267 29.501 29.700 0.112 0.000 0.763 148 E HN 0.446 nan 8.360 nan 0.000 0.478 149 D N 1.444 121.976 120.400 0.219 0.000 2.103 149 D HA -0.018 4.622 4.640 0.001 0.000 0.199 149 D C 2.281 178.799 176.300 0.363 0.000 0.978 149 D CA 0.718 54.891 54.000 0.288 0.000 0.829 149 D CB -0.202 40.781 40.800 0.305 0.000 0.981 149 D HN 0.199 nan 8.370 nan 0.000 0.464 150 I N 1.347 122.140 120.570 0.372 0.000 2.208 150 I HA -0.260 3.911 4.170 0.001 0.000 0.245 150 I C 1.921 178.181 176.117 0.237 0.000 1.097 150 I CA 1.074 62.585 61.300 0.353 0.000 1.363 150 I CB -0.209 37.880 38.000 0.149 0.000 1.051 150 I HN -0.111 nan 8.210 nan 0.000 0.413 151 D N 1.048 121.627 120.400 0.299 0.000 2.092 151 D HA -0.188 4.453 4.640 0.001 0.000 0.193 151 D C 2.172 178.624 176.300 0.252 0.000 0.994 151 D CA 1.310 55.501 54.000 0.318 0.000 0.828 151 D CB -0.193 40.764 40.800 0.262 0.000 0.963 151 D HN 0.223 nan 8.370 nan 0.000 0.450 152 K N 0.259 120.805 120.400 0.245 0.000 2.009 152 K HA -0.112 4.209 4.320 0.001 0.000 0.210 152 K C 2.152 178.946 176.600 0.323 0.000 1.049 152 K CA 0.898 57.347 56.287 0.270 0.000 0.929 152 K CB -0.194 32.499 32.500 0.321 0.000 0.714 152 K HN -0.023 nan 8.250 nan 0.000 0.440 153 V N 0.765 120.801 119.914 0.204 0.000 2.307 153 V HA -0.218 3.903 4.120 0.001 0.000 0.245 153 V C 2.311 178.470 176.094 0.109 0.000 1.045 153 V CA 1.383 63.695 62.300 0.020 0.000 1.024 153 V CB -0.261 31.238 31.823 -0.541 0.000 0.651 153 V HN 0.116 nan 8.190 nan 0.000 0.449 154 V N 1.231 121.193 119.914 0.080 0.000 2.278 154 V HA -0.301 3.820 4.120 0.001 0.000 0.251 154 V C 2.617 178.797 176.094 0.144 0.000 1.062 154 V CA 2.682 65.017 62.300 0.059 0.000 1.038 154 V CB -0.883 30.909 31.823 -0.052 0.000 0.646 154 V HN 0.757 nan 8.190 nan 0.000 0.447 155 S N -1.088 114.755 115.700 0.237 0.000 2.414 155 S HA -0.040 4.430 4.470 0.001 0.000 0.227 155 S C 1.005 175.830 174.600 0.374 0.000 1.022 155 S CA 0.172 58.564 58.200 0.320 0.000 0.958 155 S CB -0.581 62.850 63.200 0.385 0.000 0.797 155 S HN 0.465 nan 8.310 nan 0.000 0.493 159 H N 0.353 119.381 119.070 -0.069 0.000 2.470 159 H HA 0.095 4.651 4.556 -0.000 0.000 0.289 159 H C 1.701 176.954 175.328 -0.124 0.000 1.033 159 H CA 0.785 56.788 56.048 -0.076 0.000 1.331 159 H CB 0.377 30.108 29.762 -0.052 0.000 1.414 159 H HN -0.000 nan 8.280 nan 0.000 0.545 160 R N -0.140 120.296 120.500 -0.107 0.000 2.316 160 R HA 0.102 4.443 4.340 0.001 0.000 0.202 160 R C 1.203 177.437 176.300 -0.110 0.000 1.029 160 R CA 0.688 56.688 56.100 -0.167 0.000 1.018 160 R CB -0.485 29.624 30.300 -0.319 0.000 0.888 160 R HN 0.550 nan 8.270 nan 0.000 0.471 161 G N 0.634 109.377 108.800 -0.094 0.000 2.157 161 G HA2 -0.238 3.723 3.960 0.001 0.000 0.239 161 G HA3 -0.238 3.723 3.960 0.001 0.000 0.239 161 G C -0.093 174.764 174.900 -0.073 0.000 0.982 161 G CA -0.222 44.833 45.100 -0.075 0.000 0.650 161 G HN 0.108 nan 8.290 nan 0.000 0.527 162 K N 0.850 121.200 120.400 -0.084 0.000 2.355 162 K HA 0.287 4.607 4.320 0.001 0.000 0.270 162 K C -0.112 176.452 176.600 -0.060 0.000 1.003 162 K CA -0.311 55.934 56.287 -0.070 0.000 0.957 162 K CB 0.800 33.256 32.500 -0.073 0.000 0.939 162 K HN 0.299 nan 8.250 nan 0.000 0.482 163 D N 2.594 122.962 120.400 -0.053 0.000 2.441 163 D HA 0.165 4.806 4.640 0.001 0.000 0.221 163 D C -1.030 175.238 176.300 -0.053 0.000 1.156 163 D CA -0.483 53.487 54.000 -0.050 0.000 0.896 163 D CB -0.066 40.708 40.800 -0.044 0.000 1.028 163 D HN 0.150 nan 8.370 nan 0.000 0.509 164 L N 3.358 124.549 121.223 -0.053 0.000 2.322 164 L HA 0.637 4.978 4.340 0.001 0.000 0.279 164 L C -0.559 176.276 176.870 -0.059 0.000 1.036 164 L CA -0.093 54.715 54.840 -0.053 0.000 0.807 164 L CB 2.035 44.067 42.059 -0.046 0.000 1.226 164 L HN 0.294 nan 8.230 nan 0.000 0.433 165 T N 5.195 119.709 114.554 -0.065 0.000 2.861 165 T HA 0.616 4.966 4.350 0.001 0.000 0.287 165 T C -0.427 174.232 174.700 -0.068 0.000 1.003 165 T CA -0.410 61.642 62.100 -0.081 0.000 0.977 165 T CB 1.409 70.214 68.868 -0.105 0.000 0.996 165 T HN 0.298 nan 8.240 nan 0.000 0.448 169 C N 2.300 121.323 119.300 -0.462 0.000 3.332 169 C HA 0.917 5.378 4.460 0.001 0.000 0.329 169 C C -1.306 173.459 174.990 -0.375 0.000 1.434 169 C CA -0.842 57.880 59.018 -0.493 0.000 1.314 169 C CB 1.244 28.844 27.740 -0.233 0.000 1.664 169 C HN 0.625 nan 8.230 nan 0.000 0.457 170 V N 1.107 120.897 119.914 -0.206 0.000 2.588 170 V HA 0.705 4.826 4.120 0.001 0.000 0.304 170 V C 0.566 176.557 176.094 -0.172 0.000 1.042 170 V CA 0.125 62.362 62.300 -0.104 0.000 0.877 170 V CB 1.677 33.488 31.823 -0.020 0.000 0.996 170 V HN 1.369 nan 8.190 nan 0.000 0.425 171 A N 4.118 126.844 122.820 -0.157 0.000 3.135 171 A HA 0.463 4.784 4.320 0.001 0.000 0.253 171 A C 0.310 177.744 177.584 -0.249 0.000 1.638 171 A CA -0.092 51.794 52.037 -0.251 0.000 1.295 171 A CB -0.479 18.560 19.000 0.064 0.000 1.106 171 A HN 0.829 nan 8.150 nan 0.000 0.648 172 E N 0.066 119.984 120.200 -0.470 0.000 2.224 172 E HA 0.446 4.797 4.350 0.001 0.000 0.265 172 E C -1.852 174.428 176.600 -0.533 0.000 0.878 172 E CA -0.516 55.736 56.400 -0.248 0.000 0.759 172 E CB 1.685 31.352 29.700 -0.055 0.000 1.164 172 E HN 0.497 nan 8.360 nan 0.000 0.414 173 Y N 2.868 122.989 120.300 -0.297 0.000 2.555 173 Y HA 0.271 4.822 4.550 0.001 0.000 0.326 173 Y C -2.013 173.784 175.900 -0.172 0.000 0.984 173 Y CA -2.230 55.566 58.100 -0.506 0.000 1.298 173 Y CB 0.731 38.673 38.460 -0.864 0.000 1.094 173 Y HN 0.365 nan 8.280 nan 0.000 0.500 174 P HA 0.269 nan 4.420 nan 0.000 0.278 174 P C -0.544 176.735 177.300 -0.036 0.000 1.266 174 P CA -0.556 62.556 63.100 0.019 0.000 0.807 174 P CB 1.398 33.170 31.700 0.120 0.000 1.094 175 T N 2.834 117.374 114.554 -0.023 0.000 2.749 175 T HA 0.287 4.637 4.350 0.001 0.000 0.295 175 T C -2.104 172.614 174.700 0.029 0.000 0.936 175 T CA -0.979 61.128 62.100 0.011 0.000 1.060 175 T CB -0.028 68.868 68.868 0.048 0.000 0.904 175 T HN 0.363 nan 8.240 nan 0.000 0.500 176 P HA 0.143 nan 4.420 nan 0.000 0.268 176 P C 0.310 177.616 177.300 0.010 0.000 1.205 176 P CA -0.240 62.817 63.100 -0.072 0.000 0.771 176 P CB 0.756 32.276 31.700 -0.299 0.000 0.858 177 D N 1.713 122.125 120.400 0.021 0.000 2.160 177 D HA -0.235 4.405 4.640 0.001 0.000 0.189 177 D C 1.392 177.743 176.300 0.085 0.000 1.003 177 D CA 1.653 55.689 54.000 0.061 0.000 0.846 177 D CB -0.989 39.838 40.800 0.045 0.000 0.949 177 D HN 0.485 nan 8.370 nan 0.000 0.446 178 D N -1.000 119.436 120.400 0.059 0.000 2.612 178 D HA -0.221 4.420 4.640 0.001 0.000 0.191 178 D C 1.277 177.747 176.300 0.283 0.000 1.061 178 D CA 1.469 55.547 54.000 0.130 0.000 0.912 178 D CB -0.039 40.787 40.800 0.042 0.000 0.891 178 D HN 0.532 nan 8.370 nan 0.000 0.463 179 H N -2.064 117.031 119.070 0.042 0.000 2.893 179 H HA 0.225 4.783 4.556 0.002 0.000 0.270 179 H C 1.695 177.088 175.328 0.108 0.000 1.095 179 H CA -0.278 55.797 56.048 0.046 0.000 1.186 179 H CB 0.660 30.439 29.762 0.027 0.000 1.562 179 H HN 0.079 nan 8.280 nan 0.000 0.536 180 L N 0.136 121.507 121.223 0.246 0.000 2.129 180 L HA -0.232 4.109 4.340 0.001 0.000 0.212 180 L C 0.889 177.967 176.870 0.347 0.000 1.087 180 L CA 1.432 56.426 54.840 0.257 0.000 0.757 180 L CB -0.667 41.509 42.059 0.196 0.000 0.896 180 L HN 0.566 nan 8.230 nan 0.000 0.434 181 H N -0.555 118.584 119.070 0.115 0.000 2.655 181 H HA -0.197 4.360 4.556 0.001 0.000 0.313 181 H C 1.262 176.548 175.328 -0.069 0.000 1.141 181 H CA -0.359 55.715 56.048 0.042 0.000 1.138 181 H CB -0.755 29.049 29.762 0.071 0.000 1.446 181 H HN 0.336 nan 8.280 nan 0.000 0.415 182 L N -0.338 120.877 121.223 -0.013 0.000 2.349 182 L HA -0.172 4.169 4.340 0.001 0.000 0.220 182 L C 2.615 179.284 176.870 -0.336 0.000 1.130 182 L CA 1.104 55.808 54.840 -0.228 0.000 0.791 182 L CB -0.369 41.579 42.059 -0.185 0.000 0.918 182 L HN 0.546 nan 8.230 nan 0.000 0.444 183 A N -0.400 122.260 122.820 -0.267 0.000 2.235 183 A HA -0.101 4.220 4.320 0.001 0.000 0.208 183 A C 2.335 179.684 177.584 -0.392 0.000 1.172 183 A CA 0.459 52.350 52.037 -0.243 0.000 0.786 183 A CB -0.434 18.503 19.000 -0.105 0.000 0.804 183 A HN 0.300 nan 8.150 nan 0.000 0.479 184 R N -0.058 120.007 120.500 -0.725 0.000 2.148 184 R HA -0.026 4.314 4.340 0.001 0.000 0.227 184 R C 1.610 177.635 176.300 -0.459 0.000 1.103 184 R CA 1.173 56.847 56.100 -0.708 0.000 0.983 184 R CB -0.378 29.311 30.300 -1.018 0.000 0.874 184 R HN 0.610 nan 8.270 nan 0.000 0.451 185 I N 0.760 121.052 120.570 -0.463 0.000 2.145 185 I HA -0.393 3.778 4.170 0.001 0.000 0.244 185 I C 2.481 178.503 176.117 -0.159 0.000 1.075 185 I CA 1.665 62.821 61.300 -0.239 0.000 1.332 185 I CB -0.401 37.476 38.000 -0.205 0.000 1.033 185 I HN 0.226 nan 8.210 nan 0.000 0.410 186 K N 0.632 120.936 120.400 -0.160 0.000 2.025 186 K HA -0.149 4.171 4.320 0.001 0.000 0.207 186 K C 2.137 178.681 176.600 -0.094 0.000 1.049 186 K CA 1.881 58.105 56.287 -0.105 0.000 0.933 186 K CB -0.111 32.334 32.500 -0.091 0.000 0.714 186 K HN 0.175 nan 8.250 nan 0.000 0.438 187 T N 1.852 116.333 114.554 -0.121 0.000 2.653 187 T HA -0.181 4.169 4.350 0.001 0.000 0.268 187 T C 1.677 176.345 174.700 -0.054 0.000 1.035 187 T CA 1.683 63.727 62.100 -0.093 0.000 1.154 187 T CB -0.167 68.632 68.868 -0.115 0.000 0.862 187 T HN 0.187 nan 8.240 nan 0.000 0.441 188 L N 0.119 121.322 121.223 -0.033 0.000 2.217 188 L HA 0.049 4.390 4.340 0.001 0.000 0.211 188 L C 2.769 179.698 176.870 0.098 0.000 1.107 188 L CA 0.836 55.729 54.840 0.089 0.000 0.783 188 L CB -0.393 41.708 42.059 0.070 0.000 0.919 188 L HN 0.161 nan 8.230 nan 0.000 0.442 189 R N 0.190 120.696 120.500 0.009 0.000 2.075 189 R HA -0.171 4.169 4.340 0.001 0.000 0.232 189 R C 2.220 178.514 176.300 -0.010 0.000 1.126 189 R CA 1.403 57.505 56.100 0.004 0.000 0.963 189 R CB -0.002 30.281 30.300 -0.029 0.000 0.858 189 R HN 0.388 nan 8.270 nan 0.000 0.435 190 Q N -0.448 119.327 119.800 -0.041 0.000 2.230 190 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 190 Q C 1.949 177.873 176.000 -0.127 0.000 0.963 190 Q CA 1.316 57.078 55.803 -0.068 0.000 0.866 190 Q CB 0.249 28.946 28.738 -0.067 0.000 0.931 190 Q HN 0.464 nan 8.270 nan 0.000 0.452 191 Q N -0.932 118.749 119.800 -0.199 0.000 2.302 191 Q HA -0.032 4.309 4.340 0.001 0.000 0.202 191 Q C -0.322 175.227 176.000 -0.751 0.000 0.936 191 Q CA 0.607 56.121 55.803 -0.482 0.000 0.886 191 Q CB 0.599 28.960 28.738 -0.628 0.000 0.986 191 Q HN 0.321 nan 8.270 nan 0.000 0.487 192 Y N -0.062 120.233 120.300 -0.010 0.000 2.747 192 Y HA 0.487 5.039 4.550 0.004 0.000 0.362 192 Y C -0.350 175.540 175.900 -0.017 0.000 1.026 192 Y CA -1.143 56.954 58.100 -0.005 0.000 1.135 192 Y CB 0.337 38.800 38.460 0.004 0.000 1.175 192 Y HN -0.068 nan 8.280 nan 0.000 0.643 193 A N 0.585 123.427 122.820 0.036 0.000 2.477 193 A HA 0.505 4.826 4.320 0.001 0.000 0.246 193 A C 1.460 179.061 177.584 0.030 0.000 1.078 193 A CA 0.944 52.991 52.037 0.017 0.000 0.770 193 A CB -0.336 18.656 19.000 -0.014 0.000 1.011 193 A HN 1.274 nan 8.150 nan 0.000 0.494 194 G N 1.008 109.817 108.800 0.015 0.000 2.317 194 G HA2 -0.201 3.760 3.960 0.001 0.000 0.227 194 G HA3 -0.201 3.760 3.960 0.001 0.000 0.227 194 G C 0.315 175.216 174.900 0.003 0.000 1.042 194 G CA 0.034 45.136 45.100 0.003 0.000 0.623 194 G HN 1.454 nan 8.290 nan 0.000 0.509 195 V N 2.656 122.587 119.914 0.027 0.000 2.555 195 V HA 0.393 4.513 4.120 0.001 0.000 0.286 195 V C 1.293 177.379 176.094 -0.012 0.000 1.044 195 V CA -0.164 62.144 62.300 0.013 0.000 1.026 195 V CB 1.281 33.134 31.823 0.050 0.000 0.981 195 V HN 0.552 nan 8.190 nan 0.000 0.480 196 R N 4.567 125.042 120.500 -0.043 0.000 2.570 196 R HA 0.216 4.557 4.340 0.001 0.000 0.277 196 R C -0.745 175.502 176.300 -0.088 0.000 1.039 196 R CA -0.178 55.878 56.100 -0.074 0.000 1.065 196 R CB 0.260 30.504 30.300 -0.093 0.000 0.964 196 R HN 0.541 nan 8.270 nan 0.000 0.428 197 I N 3.252 123.756 120.570 -0.110 0.000 2.474 197 I HA 0.451 4.622 4.170 0.001 0.000 0.294 197 I C 0.791 176.777 176.117 -0.218 0.000 1.005 197 I CA -0.353 60.873 61.300 -0.123 0.000 1.113 197 I CB 1.230 39.179 38.000 -0.084 0.000 1.289 197 I HN 0.837 nan 8.210 nan 0.000 0.436 198 G N 4.540 113.209 108.800 -0.219 0.000 3.176 198 G HA2 0.615 4.576 3.960 0.001 0.000 0.272 198 G HA3 0.615 4.576 3.960 0.001 0.000 0.272 198 G C -2.096 172.722 174.900 -0.136 0.000 1.349 198 G CA -0.517 44.367 45.100 -0.359 0.000 0.953 198 G HN 0.502 nan 8.290 nan 0.000 0.559 199 Y N 0.725 120.833 120.300 -0.320 0.000 2.396 199 Y HA 0.552 5.103 4.550 0.001 0.000 0.332 199 Y C -0.382 175.474 175.900 -0.073 0.000 1.034 199 Y CA -0.919 57.118 58.100 -0.105 0.000 1.057 199 Y CB 1.942 40.421 38.460 0.032 0.000 1.220 199 Y HN 0.717 nan 8.280 nan 0.000 0.440 200 S N 4.296 119.756 115.700 -0.401 0.000 2.472 200 S HA 0.685 5.156 4.470 0.001 0.000 0.303 200 S C -0.730 173.390 174.600 -0.800 0.000 1.099 200 S CA -0.529 57.351 58.200 -0.533 0.000 1.077 200 S CB 1.919 64.940 63.200 -0.298 0.000 1.031 200 S HN 0.781 nan 8.310 nan 0.000 0.487 201 T N 1.186 115.244 114.554 -0.827 0.000 2.916 201 T HA 0.549 4.900 4.350 0.001 0.000 0.292 201 T C -1.294 172.985 174.700 -0.702 0.000 1.055 201 T CA -0.544 61.093 62.100 -0.773 0.000 1.009 201 T CB 0.997 69.462 68.868 -0.672 0.000 1.118 201 T HN 0.850 nan 8.240 nan 0.000 0.497 202 H N 1.467 120.430 119.070 -0.179 0.000 2.716 202 H HA 0.282 4.838 4.556 0.001 0.000 0.230 202 H C 1.028 176.314 175.328 -0.068 0.000 1.401 202 H CA -0.421 55.523 56.048 -0.173 0.000 1.168 202 H CB 0.686 30.175 29.762 -0.455 0.000 1.935 202 H HN 0.701 nan 8.280 nan 0.000 0.538 203 E N 0.062 120.289 120.200 0.045 0.000 2.121 203 E HA -0.050 4.300 4.350 0.001 0.000 0.194 203 E C 0.388 177.024 176.600 0.060 0.000 0.940 203 E CA 0.067 56.508 56.400 0.069 0.000 0.884 203 E CB 0.040 29.802 29.700 0.102 0.000 0.874 203 E HN 0.325 nan 8.360 nan 0.000 0.471 204 D N 3.943 124.359 120.400 0.025 0.000 2.358 204 D HA 0.043 4.684 4.640 0.001 0.000 0.258 204 D C -1.903 174.414 176.300 0.028 0.000 1.223 204 D CA -1.911 52.104 54.000 0.024 0.000 0.886 204 D CB 1.110 41.905 40.800 -0.008 0.000 1.120 204 D HN 0.010 nan 8.370 nan 0.000 0.482 205 P HA 0.188 nan 4.420 nan 0.000 0.231 205 P C -0.366 176.954 177.300 0.033 0.000 1.811 205 P CA -0.201 62.916 63.100 0.030 0.000 1.051 205 P CB 0.190 31.908 31.700 0.030 0.000 1.951 206 D N -0.853 119.566 120.400 0.031 0.000 3.006 206 D HA -0.123 4.518 4.640 0.001 0.000 0.205 206 D C 0.439 176.780 176.300 0.068 0.000 1.075 206 D CA 0.566 54.592 54.000 0.044 0.000 1.000 206 D CB -0.612 40.213 40.800 0.042 0.000 1.097 206 D HN 0.191 nan 8.370 nan 0.000 0.426 210 P HA 0.084 nan 4.420 nan 0.000 0.216 210 P C 1.337 178.766 177.300 0.215 0.000 1.153 210 P CA 0.762 63.969 63.100 0.178 0.000 0.848 210 P CB 0.260 32.120 31.700 0.267 0.000 0.787 214 A N 0.066 122.900 122.820 0.023 0.000 1.884 214 A HA -0.191 4.130 4.320 0.001 0.000 0.219 214 A C 2.192 179.872 177.584 0.161 0.000 1.197 214 A CA 2.829 54.914 52.037 0.080 0.000 0.637 214 A CB -0.877 18.338 19.000 0.359 0.000 0.827 214 A HN 0.157 nan 8.150 nan 0.000 0.450 215 V N -0.432 119.582 119.914 0.167 0.000 2.358 215 V HA -0.204 3.917 4.120 0.001 0.000 0.246 215 V C 3.002 179.137 176.094 0.068 0.000 1.047 215 V CA 1.888 64.275 62.300 0.145 0.000 1.035 215 V CB -0.991 30.829 31.823 -0.004 0.000 0.658 215 V HN 0.645 nan 8.190 nan 0.000 0.452 216 A N -1.212 121.628 122.820 0.033 0.000 2.070 216 A HA -0.230 4.090 4.320 0.001 0.000 0.220 216 A C 2.031 179.616 177.584 0.002 0.000 1.159 216 A CA 1.424 53.469 52.037 0.014 0.000 0.656 216 A CB -0.354 18.650 19.000 0.007 0.000 0.800 216 A HN 0.645 nan 8.150 nan 0.000 0.453 217 Q N -1.603 118.194 119.800 -0.005 0.000 2.360 217 Q HA 0.275 4.616 4.340 0.001 0.000 0.202 217 Q C 0.804 176.788 176.000 -0.027 0.000 0.915 217 Q CA 0.301 56.087 55.803 -0.029 0.000 0.943 217 Q CB 0.233 28.934 28.738 -0.062 0.000 1.064 217 Q HN 0.842 nan 8.270 nan 0.000 0.511 218 G N 0.779 109.577 108.800 -0.004 0.000 2.165 218 G HA2 -0.234 3.726 3.960 0.001 0.000 0.226 218 G HA3 -0.234 3.726 3.960 0.001 0.000 0.226 218 G C 0.073 174.945 174.900 -0.047 0.000 1.035 218 G CA -0.050 45.043 45.100 -0.013 0.000 0.744 218 G HN 0.464 nan 8.290 nan 0.000 0.501 219 A N -0.373 122.419 122.820 -0.046 0.000 2.386 219 A HA 0.788 5.109 4.320 0.001 0.000 0.248 219 A C 1.418 178.827 177.584 -0.292 0.000 1.082 219 A CA 1.276 53.182 52.037 -0.217 0.000 0.789 219 A CB 0.492 19.332 19.000 -0.267 0.000 1.025 219 A HN 1.599 nan 8.150 nan 0.000 0.490 220 T N -1.946 112.298 114.554 -0.516 0.000 3.041 220 T HA 0.373 4.724 4.350 0.001 0.000 0.276 220 T C -0.093 174.223 174.700 -0.640 0.000 0.948 220 T CA 0.245 62.117 62.100 -0.381 0.000 0.885 220 T CB -0.210 68.543 68.868 -0.191 0.000 1.175 220 T HN 0.457 nan 8.240 nan 0.000 0.529 221 V N 2.050 121.361 119.914 -1.005 0.000 2.531 221 V HA 0.679 4.800 4.120 0.001 0.000 0.301 221 V C -1.489 173.912 176.094 -1.154 0.000 1.034 221 V CA -1.042 60.768 62.300 -0.818 0.000 0.865 221 V CB 1.510 33.065 31.823 -0.446 0.000 0.995 221 V HN 0.402 nan 8.190 nan 0.000 0.424 222 F N 2.146 121.793 119.950 -0.505 0.000 2.540 222 F HA 0.652 5.181 4.527 0.002 0.000 0.317 222 F C 0.074 175.798 175.800 -0.126 0.000 1.104 222 F CA -0.560 57.262 58.000 -0.296 0.000 0.913 222 F CB 1.996 40.744 39.000 -0.420 0.000 1.170 222 F HN 0.440 nan 8.300 nan 0.000 0.450 223 E N 2.740 122.974 120.200 0.057 0.000 2.266 223 E HA 0.576 4.927 4.350 0.001 0.000 0.268 223 E C -1.611 174.935 176.600 -0.089 0.000 0.879 223 E CA -0.930 55.451 56.400 -0.031 0.000 0.762 223 E CB 2.430 32.044 29.700 -0.145 0.000 1.199 223 E HN 0.686 nan 8.360 nan 0.000 0.422 224 K N 2.273 122.585 120.400 -0.148 0.000 2.542 224 K HA 0.260 4.581 4.320 0.001 0.000 0.259 224 K C -1.335 175.217 176.600 -0.081 0.000 0.932 224 K CA -0.612 55.521 56.287 -0.257 0.000 0.820 224 K CB 1.185 33.209 32.500 -0.792 0.000 1.345 224 K HN 0.566 nan 8.250 nan 0.000 0.432 225 H N 1.378 120.380 119.070 -0.114 0.000 2.707 225 H HA 0.282 4.839 4.556 0.001 0.000 0.359 225 H C -0.045 175.236 175.328 -0.079 0.000 1.113 225 H CA -0.199 55.834 56.048 -0.025 0.000 1.422 225 H CB 1.288 31.102 29.762 0.087 0.000 1.443 225 H HN 0.379 nan 8.280 nan 0.000 0.591 226 V N -0.027 119.913 119.914 0.043 0.000 3.078 226 V HA 0.943 5.063 4.120 0.001 0.000 0.311 226 V C -0.050 176.057 176.094 0.022 0.000 1.138 226 V CA -0.625 61.674 62.300 -0.002 0.000 1.007 226 V CB 2.008 33.801 31.823 -0.050 0.000 1.045 226 V HN 0.942 nan 8.190 nan 0.000 0.432 227 G N 0.912 109.718 108.800 0.010 0.000 2.623 227 G HA2 0.637 4.598 3.960 0.001 0.000 0.290 227 G HA3 0.637 4.598 3.960 0.001 0.000 0.290 227 G C -2.192 172.729 174.900 0.035 0.000 1.437 227 G CA -0.573 44.545 45.100 0.030 0.000 0.798 227 G HN 1.531 nan 8.290 nan 0.000 0.488 228 L N 1.233 122.508 121.223 0.086 0.000 2.462 228 L HA 0.561 4.902 4.340 0.001 0.000 0.255 228 L C -2.476 174.522 176.870 0.214 0.000 1.076 228 L CA -1.902 52.993 54.840 0.092 0.000 0.920 228 L CB 1.434 43.475 42.059 -0.030 0.000 1.214 228 L HN 0.192 nan 8.230 nan 0.000 0.472 229 P HA 0.279 nan 4.420 nan 0.000 0.266 229 P C -0.064 177.318 177.300 0.137 0.000 1.195 229 P CA 0.234 63.411 63.100 0.128 0.000 0.768 229 P CB 0.829 32.571 31.700 0.069 0.000 0.838 230 T N 0.259 114.888 114.554 0.124 0.000 3.259 230 T HA 0.039 4.390 4.350 0.001 0.000 0.287 230 T C 0.529 175.235 174.700 0.011 0.000 0.874 230 T CA 0.689 62.847 62.100 0.097 0.000 0.878 230 T CB -0.263 68.717 68.868 0.188 0.000 1.223 230 T HN 0.654 nan 8.240 nan 0.000 0.630 231 D N 1.102 121.505 120.400 0.006 0.000 2.845 231 D HA -0.318 4.323 4.640 0.001 0.000 0.167 231 D C 1.028 177.274 176.300 -0.090 0.000 1.672 231 D CA 2.330 56.313 54.000 -0.028 0.000 1.924 231 D CB -1.276 39.511 40.800 -0.023 0.000 1.372 231 D HN 0.494 nan 8.370 nan 0.000 0.423 232 Q N -0.077 119.619 119.800 -0.173 0.000 2.167 232 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 232 Q C -0.071 175.629 176.000 -0.500 0.000 0.970 232 Q CA 1.144 56.727 55.803 -0.366 0.000 0.855 232 Q CB 0.090 28.534 28.738 -0.490 0.000 0.911 232 Q HN 0.668 nan 8.270 nan 0.000 0.438 233 Y N -1.385 118.864 120.300 -0.085 0.000 2.442 233 Y HA 0.534 5.085 4.550 0.002 0.000 0.344 233 Y C 0.519 176.394 175.900 -0.042 0.000 0.976 233 Y CA -1.007 57.035 58.100 -0.097 0.000 1.040 233 Y CB 1.931 40.263 38.460 -0.214 0.000 1.228 233 Y HN -0.017 nan 8.280 nan 0.000 0.451 234 G N 1.692 110.574 108.800 0.136 0.000 2.543 234 G HA2 0.657 4.618 3.960 0.001 0.000 0.267 234 G HA3 0.657 4.618 3.960 0.001 0.000 0.267 234 G C -1.444 173.491 174.900 0.059 0.000 1.406 234 G CA -0.613 44.532 45.100 0.076 0.000 1.048 234 G HN 0.633 nan 8.290 nan 0.000 0.548 235 I N 0.211 120.792 120.570 0.019 0.000 2.692 235 I HA 0.271 4.442 4.170 0.001 0.000 0.293 235 I C -0.323 175.759 176.117 -0.059 0.000 1.200 235 I CA -1.074 60.216 61.300 -0.016 0.000 1.036 235 I CB 1.949 39.947 38.000 -0.004 0.000 1.258 235 I HN 0.816 nan 8.210 nan 0.000 0.421 236 N N 4.826 123.450 118.700 -0.128 0.000 2.381 236 N HA 0.059 4.800 4.740 0.001 0.000 0.254 236 N C -0.359 175.034 175.510 -0.195 0.000 1.264 236 N CA -0.512 52.434 53.050 -0.174 0.000 0.942 236 N CB 0.424 38.736 38.487 -0.292 0.000 1.190 236 N HN 0.650 nan 8.380 nan 0.000 0.495 237 N N -0.812 117.824 118.700 -0.106 0.000 2.346 237 N HA -0.071 4.670 4.740 0.001 0.000 0.225 237 N C -0.558 174.992 175.510 0.067 0.000 1.144 237 N CA -0.305 52.736 53.050 -0.015 0.000 0.837 237 N CB -0.823 37.694 38.487 0.050 0.000 1.069 237 N HN 0.768 nan 8.380 nan 0.000 0.487 238 Y N -2.529 117.765 120.300 -0.010 0.000 2.779 238 Y HA 0.485 5.036 4.550 0.002 0.000 0.251 238 Y C -0.437 175.432 175.900 -0.052 0.000 1.145 238 Y CA -1.105 56.976 58.100 -0.032 0.000 1.201 238 Y CB -0.213 38.235 38.460 -0.021 0.000 1.281 238 Y HN 0.127 nan 8.280 nan 0.000 0.563 239 S N 0.783 116.343 115.700 -0.234 0.000 2.536 239 S HA 0.929 5.400 4.470 0.001 0.000 0.287 239 S C -0.544 174.000 174.600 -0.094 0.000 1.101 239 S CA -0.432 57.688 58.200 -0.133 0.000 0.950 239 S CB 2.085 65.193 63.200 -0.154 0.000 1.056 239 S HN 0.638 nan 8.310 nan 0.000 0.481 240 A N 2.333 125.107 122.820 -0.076 0.000 2.325 240 A HA 0.745 5.066 4.320 0.001 0.000 0.333 240 A C 0.233 177.789 177.584 -0.048 0.000 1.155 240 A CA -0.881 51.109 52.037 -0.078 0.000 0.814 240 A CB 0.327 19.244 19.000 -0.137 0.000 1.206 240 A HN 0.994 nan 8.150 nan 0.000 0.482 241 N N 1.582 120.266 118.700 -0.027 0.000 2.418 241 N HA 0.414 5.155 4.740 0.001 0.000 0.283 241 N C -2.488 173.012 175.510 -0.017 0.000 1.267 241 N CA -1.714 51.329 53.050 -0.012 0.000 0.975 241 N CB -0.220 38.271 38.487 0.005 0.000 1.167 241 N HN 0.133 nan 8.380 nan 0.000 0.581 242 P HA -0.006 nan 4.420 nan 0.000 0.217 242 P C 0.672 177.975 177.300 0.006 0.000 1.151 242 P CA 1.291 64.378 63.100 -0.022 0.000 0.828 242 P CB 0.186 31.876 31.700 -0.017 0.000 0.788 243 E N 0.267 120.478 120.200 0.018 0.000 2.058 243 E HA -0.222 4.128 4.350 0.001 0.000 0.194 243 E C 2.059 178.690 176.600 0.051 0.000 0.997 243 E CA 1.396 57.817 56.400 0.035 0.000 0.801 243 E CB -1.192 28.527 29.700 0.032 0.000 0.746 243 E HN 0.504 nan 8.360 nan 0.000 0.450 244 Q N 0.439 120.264 119.800 0.042 0.000 2.432 244 Q HA 0.043 4.383 4.340 0.001 0.000 0.205 244 Q C 1.825 177.884 176.000 0.099 0.000 0.945 244 Q CA 0.704 56.543 55.803 0.061 0.000 0.924 244 Q CB 0.054 28.814 28.738 0.037 0.000 1.016 244 Q HN 0.129 nan 8.270 nan 0.000 0.503 245 V N 1.638 121.600 119.914 0.079 0.000 2.358 245 V HA -0.247 3.874 4.120 0.001 0.000 0.246 245 V C 2.612 178.834 176.094 0.212 0.000 1.047 245 V CA 2.218 64.620 62.300 0.169 0.000 1.035 245 V CB -0.658 31.196 31.823 0.052 0.000 0.658 245 V HN 0.418 nan 8.190 nan 0.000 0.452 246 R N 0.003 120.580 120.500 0.127 0.000 2.073 246 R HA -0.159 4.182 4.340 0.001 0.000 0.234 246 R C 2.540 178.930 176.300 0.150 0.000 1.134 246 R CA 1.624 57.808 56.100 0.140 0.000 0.952 246 R CB -0.235 30.158 30.300 0.154 0.000 0.850 246 R HN 0.390 nan 8.270 nan 0.000 0.433 247 R N -0.680 119.911 120.500 0.152 0.000 2.113 247 R HA -0.239 4.102 4.340 0.001 0.000 0.244 247 R C 1.984 178.391 176.300 0.179 0.000 1.142 247 R CA 2.023 58.214 56.100 0.152 0.000 0.953 247 R CB -0.634 29.746 30.300 0.134 0.000 0.860 247 R HN 0.396 nan 8.270 nan 0.000 0.438 248 W N 1.359 122.655 121.300 -0.006 0.000 2.335 248 W HA -0.177 4.484 4.660 0.001 0.000 0.311 248 W C 1.620 178.071 176.519 -0.114 0.000 1.213 248 W CA 1.430 58.761 57.345 -0.022 0.000 1.274 248 W CB -0.512 28.956 29.460 0.013 0.000 1.148 248 W HN 0.005 nan 8.180 nan 0.000 0.498 249 L N 0.210 121.281 121.223 -0.253 0.000 2.056 249 L HA -0.149 4.192 4.340 0.001 0.000 0.207 249 L C 2.699 179.285 176.870 -0.474 0.000 1.078 249 L CA 1.341 55.747 54.840 -0.723 0.000 0.749 249 L CB -1.433 40.022 42.059 -1.008 0.000 0.901 249 L HN 0.057 nan 8.230 nan 0.000 0.433 250 A N 0.171 122.914 122.820 -0.128 0.000 1.940 250 A HA -0.198 4.123 4.320 0.001 0.000 0.219 250 A C 2.545 180.168 177.584 0.065 0.000 1.176 250 A CA 1.767 53.897 52.037 0.155 0.000 0.631 250 A CB -0.662 18.478 19.000 0.232 0.000 0.814 250 A HN 0.410 nan 8.150 nan 0.000 0.446 251 A N 0.019 122.842 122.820 0.004 0.000 1.865 251 A HA 0.100 4.421 4.320 0.001 0.000 0.217 251 A C 2.560 180.109 177.584 -0.059 0.000 1.191 251 A CA 2.410 54.446 52.037 -0.002 0.000 0.623 251 A CB -1.236 17.777 19.000 0.022 0.000 0.826 251 A HN 1.147 nan 8.150 nan 0.000 0.444 252 A N -0.059 122.643 122.820 -0.198 0.000 1.873 252 A HA 0.019 4.340 4.320 0.001 0.000 0.218 252 A C 2.580 180.161 177.584 -0.005 0.000 1.193 252 A CA 2.857 54.757 52.037 -0.228 0.000 0.629 252 A CB -1.330 17.390 19.000 -0.467 0.000 0.826 252 A HN 1.271 nan 8.150 nan 0.000 0.447 253 A N -0.620 122.290 122.820 0.150 0.000 1.892 253 A HA -0.250 4.071 4.320 0.001 0.000 0.218 253 A C 2.275 179.945 177.584 0.143 0.000 1.188 253 A CA 2.148 54.344 52.037 0.266 0.000 0.631 253 A CB -0.564 18.647 19.000 0.352 0.000 0.822 253 A HN 0.593 nan 8.150 nan 0.000 0.447 254 R N -0.581 119.979 120.500 0.100 0.000 2.073 254 R HA -0.107 4.234 4.340 0.001 0.000 0.234 254 R C 2.374 178.705 176.300 0.051 0.000 1.134 254 R CA 1.500 57.642 56.100 0.070 0.000 0.952 254 R CB -0.457 29.878 30.300 0.060 0.000 0.850 254 R HN 0.460 nan 8.270 nan 0.000 0.433 255 A N 1.144 123.984 122.820 0.033 0.000 1.883 255 A HA -0.184 4.137 4.320 0.001 0.000 0.217 255 A C 2.205 179.808 177.584 0.032 0.000 1.186 255 A CA 1.539 53.588 52.037 0.021 0.000 0.624 255 A CB -0.702 18.293 19.000 -0.007 0.000 0.822 255 A HN 0.354 nan 8.150 nan 0.000 0.444 256 L N -0.608 120.644 121.223 0.048 0.000 2.012 256 L HA -0.125 4.215 4.340 0.001 0.000 0.210 256 L C 2.133 179.040 176.870 0.061 0.000 1.073 256 L CA 0.576 55.455 54.840 0.065 0.000 0.748 256 L CB -1.082 41.045 42.059 0.114 0.000 0.891 256 L HN 0.482 nan 8.230 nan 0.000 0.431 260 G N 1.149 109.966 108.800 0.028 0.000 2.641 260 G HA2 -0.312 3.648 3.960 0.001 0.000 0.254 260 G HA3 -0.312 3.648 3.960 0.001 0.000 0.254 260 G C -0.634 174.281 174.900 0.024 0.000 1.315 260 G CA 0.421 45.536 45.100 0.026 0.000 0.907 260 G HN 0.316 nan 8.290 nan 0.000 0.572 261 D N 0.564 120.977 120.400 0.020 0.000 2.373 261 D HA 0.525 5.166 4.640 0.001 0.000 0.227 261 D C 1.591 177.899 176.300 0.013 0.000 1.091 261 D CA 0.848 54.858 54.000 0.018 0.000 0.840 261 D CB 0.536 41.346 40.800 0.017 0.000 1.060 261 D HN 0.815 nan 8.370 nan 0.000 0.502 262 G N 3.370 112.176 108.800 0.011 0.000 2.507 262 G HA2 -0.274 3.686 3.960 0.001 0.000 0.221 262 G HA3 -0.274 3.686 3.960 0.001 0.000 0.221 262 G C 0.916 175.819 174.900 0.005 0.000 1.119 262 G CA 0.667 45.771 45.100 0.007 0.000 0.751 262 G HN 0.600 nan 8.290 nan 0.000 0.574 263 E N -0.049 120.154 120.200 0.006 0.000 2.444 263 E HA 0.135 4.486 4.350 0.001 0.000 0.191 263 E C -0.385 176.218 176.600 0.005 0.000 1.041 263 E CA -0.180 56.222 56.400 0.004 0.000 0.883 263 E CB 0.458 30.160 29.700 0.003 0.000 1.024 263 E HN 0.407 nan 8.360 nan 0.000 0.470 264 D N 0.450 120.854 120.400 0.007 0.000 2.373 264 D HA 0.050 4.690 4.640 0.001 0.000 0.227 264 D C -0.096 176.208 176.300 0.007 0.000 1.091 264 D CA -0.360 53.644 54.000 0.007 0.000 0.840 264 D CB 0.913 41.719 40.800 0.009 0.000 1.060 264 D HN -0.214 nan 8.370 nan 0.000 0.502 265 D N 2.577 122.981 120.400 0.006 0.000 2.398 265 D HA 0.148 4.789 4.640 0.001 0.000 0.210 265 D C 0.426 176.730 176.300 0.006 0.000 1.094 265 D CA -0.194 53.809 54.000 0.006 0.000 0.839 265 D CB 0.408 41.211 40.800 0.004 0.000 0.963 265 D HN 0.501 nan 8.370 nan 0.000 0.506 266 A N 1.437 124.261 122.820 0.007 0.000 2.545 266 A HA 0.231 4.552 4.320 0.001 0.000 0.253 266 A C 0.393 177.982 177.584 0.008 0.000 1.074 266 A CA 0.013 52.055 52.037 0.007 0.000 0.760 266 A CB 0.332 19.337 19.000 0.007 0.000 1.005 266 A HN 0.077 nan 8.150 nan 0.000 0.506 267 V N 3.793 123.712 119.914 0.009 0.000 2.612 267 V HA 0.652 4.773 4.120 0.001 0.000 0.301 267 V C 0.609 176.708 176.094 0.010 0.000 1.046 267 V CA 0.055 62.361 62.300 0.010 0.000 0.946 267 V CB 1.686 33.516 31.823 0.011 0.000 1.003 267 V HN 1.325 nan 8.190 nan 0.000 0.459 268 S N 3.584 119.290 115.700 0.010 0.000 2.614 268 S HA 0.334 4.805 4.470 0.001 0.000 0.265 268 S C 0.749 175.356 174.600 0.011 0.000 1.303 268 S CA 0.048 58.254 58.200 0.010 0.000 1.000 268 S CB 1.048 64.254 63.200 0.010 0.000 0.935 268 S HN 0.837 nan 8.310 nan 0.000 0.551 269 E N 0.820 121.026 120.200 0.010 0.000 2.047 269 E HA -0.106 4.245 4.350 0.001 0.000 0.191 269 E C 1.995 178.602 176.600 0.012 0.000 0.987 269 E CA 1.660 58.066 56.400 0.010 0.000 0.799 269 E CB -0.579 29.126 29.700 0.009 0.000 0.752 269 E HN 0.788 nan 8.360 nan 0.000 0.449 270 T N 0.943 115.504 114.554 0.012 0.000 2.665 270 T HA -0.240 4.111 4.350 0.001 0.000 0.268 270 T C 1.820 176.530 174.700 0.016 0.000 1.035 270 T CA 1.704 63.813 62.100 0.014 0.000 1.151 270 T CB -0.241 68.634 68.868 0.013 0.000 0.862 270 T HN 0.225 nan 8.240 nan 0.000 0.438 271 E N 0.243 120.452 120.200 0.015 0.000 2.031 271 E HA -0.190 4.161 4.350 0.001 0.000 0.193 271 E C 2.449 179.060 176.600 0.018 0.000 0.994 271 E CA 1.056 57.465 56.400 0.016 0.000 0.800 271 E CB -0.071 29.638 29.700 0.014 0.000 0.752 271 E HN 0.242 nan 8.360 nan 0.000 0.447 272 Q N 0.051 119.861 119.800 0.017 0.000 2.096 272 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 272 Q C 1.772 177.785 176.000 0.021 0.000 0.982 272 Q CA 1.943 57.757 55.803 0.018 0.000 0.850 272 Q CB -0.332 28.416 28.738 0.016 0.000 0.901 272 Q HN 0.351 nan 8.270 nan 0.000 0.422 273 A N -1.185 121.647 122.820 0.020 0.000 1.929 273 A HA -0.083 4.237 4.320 0.001 0.000 0.216 273 A C 2.276 179.878 177.584 0.030 0.000 1.176 273 A CA 1.378 53.428 52.037 0.022 0.000 0.628 273 A CB -0.580 18.431 19.000 0.018 0.000 0.816 273 A HN 0.338 nan 8.150 nan 0.000 0.444 274 S N 0.061 115.779 115.700 0.029 0.000 2.351 274 S HA -0.161 4.310 4.470 0.001 0.000 0.220 274 S C 1.875 176.500 174.600 0.042 0.000 1.035 274 S CA 1.652 59.873 58.200 0.035 0.000 1.031 274 S CB -0.525 62.693 63.200 0.028 0.000 0.928 274 S HN 0.525 nan 8.310 nan 0.000 0.433 275 L N 0.889 122.134 121.223 0.036 0.000 2.013 275 L HA -0.180 4.161 4.340 0.001 0.000 0.212 275 L C 2.721 179.622 176.870 0.052 0.000 1.073 275 L CA 1.548 56.411 54.840 0.038 0.000 0.753 275 L CB -0.509 41.567 42.059 0.029 0.000 0.890 275 L HN 0.278 nan 8.230 nan 0.000 0.432 276 R N 0.265 120.794 120.500 0.048 0.000 2.117 276 R HA -0.200 4.141 4.340 0.001 0.000 0.243 276 R C 2.427 178.779 176.300 0.086 0.000 1.143 276 R CA 1.898 58.031 56.100 0.055 0.000 0.968 276 R CB -0.172 30.151 30.300 0.037 0.000 0.863 276 R HN 0.509 nan 8.270 nan 0.000 0.444 277 S N -0.565 115.190 115.700 0.092 0.000 2.522 277 S HA -0.018 4.453 4.470 0.001 0.000 0.227 277 S C 1.572 176.330 174.600 0.263 0.000 0.986 277 S CA 0.483 58.763 58.200 0.134 0.000 0.929 277 S CB 0.085 63.346 63.200 0.101 0.000 0.769 277 S HN 0.319 nan 8.310 nan 0.000 0.529 278 L N 0.356 121.699 121.223 0.199 0.000 2.640 278 L HA 0.328 4.669 4.340 0.001 0.000 0.230 278 L C 1.078 178.052 176.870 0.174 0.000 1.123 278 L CA -0.205 54.744 54.840 0.182 0.000 0.900 278 L CB 0.067 42.154 42.059 0.047 0.000 1.146 278 L HN 0.054 nan 8.230 nan 0.000 0.484 279 R N 1.096 121.709 120.500 0.190 0.000 2.531 279 R HA 0.315 4.655 4.340 0.001 0.000 0.273 279 R C -0.077 176.350 176.300 0.210 0.000 1.070 279 R CA -0.552 55.633 56.100 0.142 0.000 1.112 279 R CB 0.715 31.072 30.300 0.095 0.000 1.049 279 R HN 0.115 nan 8.270 nan 0.000 0.508 280 R N 0.657 121.249 120.500 0.154 0.000 2.347 280 R HA 0.143 4.484 4.340 0.001 0.000 0.304 280 R C 0.638 177.055 176.300 0.194 0.000 1.072 280 R CA -0.100 56.129 56.100 0.215 0.000 0.980 280 R CB 0.788 31.186 30.300 0.162 0.000 0.986 280 R HN 0.674 nan 8.270 nan 0.000 0.448 281 G N 1.246 110.198 108.800 0.253 0.000 2.557 281 G HA2 0.409 4.370 3.960 0.001 0.000 0.292 281 G HA3 0.409 4.370 3.960 0.001 0.000 0.292 281 G C -0.711 174.270 174.900 0.134 0.000 1.237 281 G CA -0.542 44.615 45.100 0.095 0.000 0.978 281 G HN 0.329 nan 8.290 nan 0.000 0.498 282 V N 0.174 120.003 119.914 -0.142 0.000 2.409 282 V HA 0.509 4.629 4.120 0.001 0.000 0.291 282 V C -1.066 174.814 176.094 -0.357 0.000 1.020 282 V CA -0.444 61.811 62.300 -0.075 0.000 0.848 282 V CB 0.870 32.690 31.823 -0.005 0.000 0.990 282 V HN 0.494 nan 8.190 nan 0.000 0.430 283 F N 2.259 122.134 119.950 -0.125 0.000 2.520 283 F HA 0.751 5.278 4.527 0.001 0.000 0.322 283 F C 0.626 176.336 175.800 -0.150 0.000 1.103 283 F CA -0.850 57.083 58.000 -0.112 0.000 0.926 283 F CB 1.777 40.720 39.000 -0.095 0.000 1.154 283 F HN 0.550 nan 8.300 nan 0.000 0.453 284 A N 1.138 123.992 122.820 0.057 0.000 2.454 284 A HA 0.388 4.708 4.320 0.001 0.000 0.260 284 A C 0.982 178.575 177.584 0.016 0.000 1.106 284 A CA 0.085 52.127 52.037 0.009 0.000 0.780 284 A CB -0.057 18.948 19.000 0.009 0.000 1.044 284 A HN 0.939 nan 8.150 nan 0.000 0.498 285 T N 0.469 115.008 114.554 -0.026 0.000 3.057 285 T HA 0.220 4.571 4.350 0.001 0.000 0.254 285 T C 0.781 175.469 174.700 -0.020 0.000 1.094 285 T CA 0.345 62.425 62.100 -0.034 0.000 1.088 285 T CB -0.020 68.807 68.868 -0.068 0.000 0.934 285 T HN 0.702 nan 8.240 nan 0.000 0.497 286 R N 0.972 121.465 120.500 -0.010 0.000 2.888 286 R HA 0.555 4.896 4.340 0.001 0.000 0.264 286 R C -3.003 173.300 176.300 0.005 0.000 1.045 286 R CA -2.686 53.412 56.100 -0.003 0.000 0.962 286 R CB 0.706 31.006 30.300 -0.001 0.000 1.210 286 R HN 0.019 nan 8.270 nan 0.000 0.479 287 P HA 0.012 nan 4.420 nan 0.000 0.268 287 P C -0.715 176.593 177.300 0.014 0.000 1.208 287 P CA -0.055 63.050 63.100 0.009 0.000 0.777 287 P CB 0.531 32.235 31.700 0.008 0.000 0.875 288 V N 1.272 121.196 119.914 0.016 0.000 2.419 288 V HA 0.432 4.553 4.120 0.001 0.000 0.287 288 V C 0.635 176.742 176.094 0.021 0.000 1.017 288 V CA -1.035 61.279 62.300 0.023 0.000 0.844 288 V CB 0.863 32.703 31.823 0.029 0.000 1.011 288 V HN 0.764 nan 8.190 nan 0.000 0.429 289 A N 3.806 126.639 122.820 0.022 0.000 2.492 289 A HA 0.680 5.001 4.320 0.001 0.000 0.236 289 A C 0.946 178.543 177.584 0.022 0.000 1.078 289 A CA 0.529 52.577 52.037 0.019 0.000 0.773 289 A CB 0.273 19.284 19.000 0.018 0.000 1.023 289 A HN 1.530 nan 8.150 nan 0.000 0.504 290 A N 0.072 122.904 122.820 0.019 0.000 2.483 290 A HA 0.486 4.807 4.320 0.001 0.000 0.238 290 A C 1.605 179.203 177.584 0.024 0.000 1.070 290 A CA 0.599 52.648 52.037 0.020 0.000 0.770 290 A CB -0.815 18.194 19.000 0.015 0.000 1.008 290 A HN 2.768 nan 8.150 nan 0.000 0.497 291 G N 0.491 109.308 108.800 0.028 0.000 2.258 291 G HA2 -0.257 3.704 3.960 0.001 0.000 0.274 291 G HA3 -0.257 3.704 3.960 0.001 0.000 0.274 291 G C 0.090 175.011 174.900 0.034 0.000 1.021 291 G CA 0.941 46.059 45.100 0.030 0.000 0.798 291 G HN 1.126 nan 8.290 nan 0.000 0.507 292 E N -0.071 120.153 120.200 0.040 0.000 2.204 292 E HA 0.706 5.057 4.350 0.001 0.000 0.276 292 E C 0.678 177.316 176.600 0.063 0.000 0.974 292 E CA -0.317 56.110 56.400 0.044 0.000 0.815 292 E CB 1.027 30.751 29.700 0.040 0.000 1.119 292 E HN 0.600 nan 8.360 nan 0.000 0.393 293 A N 3.367 126.225 122.820 0.064 0.000 2.351 293 A HA 0.403 4.724 4.320 0.001 0.000 0.257 293 A C -0.976 176.681 177.584 0.122 0.000 1.087 293 A CA -0.405 51.682 52.037 0.084 0.000 0.798 293 A CB 0.303 19.337 19.000 0.056 0.000 1.033 293 A HN 0.476 nan 8.150 nan 0.000 0.488 294 L N 1.851 123.186 121.223 0.186 0.000 2.282 294 L HA 0.621 4.962 4.340 0.001 0.000 0.288 294 L C 0.803 177.895 176.870 0.370 0.000 1.033 294 L CA 0.381 55.396 54.840 0.291 0.000 0.807 294 L CB 1.578 43.888 42.059 0.419 0.000 1.209 294 L HN 0.948 nan 8.230 nan 0.000 0.423 295 T N -1.378 113.399 114.554 0.373 0.000 2.804 295 T HA 0.651 5.002 4.350 0.001 0.000 0.290 295 T C 0.892 175.834 174.700 0.404 0.000 1.099 295 T CA -0.188 62.141 62.100 0.382 0.000 1.011 295 T CB 1.288 70.267 68.868 0.185 0.000 1.291 295 T HN 0.392 nan 8.240 nan 0.000 0.523 296 A N 0.280 123.321 122.820 0.368 0.000 2.019 296 A HA -0.046 4.275 4.320 0.001 0.000 0.219 296 A C 1.679 179.295 177.584 0.053 0.000 1.164 296 A CA 1.930 54.089 52.037 0.203 0.000 0.644 296 A CB -1.234 17.895 19.000 0.216 0.000 0.805 296 A HN 0.847 nan 8.150 nan 0.000 0.449 297 D N 0.773 121.218 120.400 0.074 0.000 2.117 297 D HA -0.155 4.486 4.640 0.001 0.000 0.197 297 D C 1.313 177.613 176.300 0.001 0.000 0.987 297 D CA 1.678 55.697 54.000 0.031 0.000 0.829 297 D CB -0.371 40.455 40.800 0.043 0.000 0.961 297 D HN 0.748 nan 8.370 nan 0.000 0.460 298 N N -0.071 118.636 118.700 0.013 0.000 2.205 298 N HA 0.012 4.753 4.740 0.001 0.000 0.201 298 N C -0.152 175.313 175.510 -0.075 0.000 1.128 298 N CA -0.155 52.887 53.050 -0.012 0.000 0.867 298 N CB 0.231 38.733 38.487 0.026 0.000 0.996 298 N HN 0.168 nan 8.380 nan 0.000 0.503 299 V N -1.901 117.904 119.914 -0.181 0.000 2.735 299 V HA 0.872 4.993 4.120 0.001 0.000 0.310 299 V C -0.119 175.641 176.094 -0.556 0.000 1.061 299 V CA -0.941 61.144 62.300 -0.360 0.000 0.913 299 V CB 1.391 32.888 31.823 -0.544 0.000 1.005 299 V HN 0.247 nan 8.190 nan 0.000 0.428 300 S N 3.172 118.590 115.700 -0.469 0.000 2.664 300 S HA 0.890 5.361 4.470 0.001 0.000 0.304 300 S C -1.005 173.240 174.600 -0.592 0.000 1.099 300 S CA -0.614 57.276 58.200 -0.518 0.000 1.003 300 S CB 1.611 64.670 63.200 -0.234 0.000 1.092 300 S HN 0.679 nan 8.310 nan 0.000 0.525 301 F N 0.462 120.390 119.950 -0.036 0.000 2.469 301 F HA 0.876 5.404 4.527 0.002 0.000 0.332 301 F C 0.578 176.424 175.800 0.076 0.000 1.103 301 F CA -0.428 57.594 58.000 0.037 0.000 0.979 301 F CB 1.726 40.704 39.000 -0.038 0.000 1.137 301 F HN 1.076 nan 8.300 nan 0.000 0.463 302 A N 2.685 125.738 122.820 0.388 0.000 2.581 302 A HA 0.787 5.108 4.320 0.001 0.000 0.290 302 A C -2.186 175.641 177.584 0.404 0.000 1.119 302 A CA -0.710 51.459 52.037 0.219 0.000 0.670 302 A CB 1.335 20.220 19.000 -0.192 0.000 1.280 302 A HN 0.740 nan 8.150 nan 0.000 0.425 303 F N 1.461 121.476 119.950 0.109 0.000 2.561 303 F HA 0.915 5.443 4.527 0.001 0.000 0.321 303 F C -2.414 173.454 175.800 0.113 0.000 1.065 303 F CA -1.845 56.234 58.000 0.132 0.000 0.934 303 F CB 1.972 41.015 39.000 0.073 0.000 1.215 303 F HN 0.519 nan 8.300 nan 0.000 0.471 304 P HA 0.534 nan 4.420 nan 0.000 0.285 304 P C -3.056 174.208 177.300 -0.060 0.000 1.280 304 P CA -1.780 61.036 63.100 -0.474 0.000 0.862 304 P CB 1.541 32.790 31.700 -0.753 0.000 1.153 305 P HA 0.244 nan 4.420 nan 0.000 0.279 305 P C -0.724 176.543 177.300 -0.055 0.000 1.282 305 P CA -0.319 62.762 63.100 -0.031 0.000 0.788 305 P CB 0.706 32.398 31.700 -0.013 0.000 1.139 306 V N -3.683 116.187 119.914 -0.072 0.000 3.078 306 V HA 0.433 4.554 4.120 0.001 0.000 0.311 306 V C 0.042 176.104 176.094 -0.053 0.000 1.138 306 V CA -1.327 60.940 62.300 -0.056 0.000 1.007 306 V CB 1.389 33.180 31.823 -0.053 0.000 1.045 306 V HN 0.680 nan 8.190 nan 0.000 0.432 307 E N 1.237 121.415 120.200 -0.037 0.000 2.480 307 E HA 0.268 4.619 4.350 0.001 0.000 0.258 307 E C 0.220 176.795 176.600 -0.041 0.000 0.984 307 E CA 0.397 56.778 56.400 -0.032 0.000 0.930 307 E CB 0.948 30.635 29.700 -0.021 0.000 0.936 307 E HN 1.126 nan 8.360 nan 0.000 0.466 308 G N 3.877 112.651 108.800 -0.045 0.000 3.205 308 G HA2 0.096 4.056 3.960 0.001 0.000 0.343 308 G HA3 0.096 4.056 3.960 0.001 0.000 0.343 308 G C -0.317 174.541 174.900 -0.069 0.000 1.305 308 G CA -0.560 44.513 45.100 -0.045 0.000 1.120 308 G HN 0.624 nan 8.290 nan 0.000 0.472 309 Q N 1.355 121.100 119.800 -0.091 0.000 2.394 309 Q HA 0.340 4.681 4.340 0.001 0.000 0.248 309 Q C 0.023 175.954 176.000 -0.115 0.000 0.992 309 Q CA -0.664 55.056 55.803 -0.138 0.000 0.888 309 Q CB 1.044 29.663 28.738 -0.199 0.000 1.257 309 Q HN 0.452 nan 8.270 nan 0.000 0.462 310 L N 2.172 123.314 121.223 -0.135 0.000 2.464 310 L HA 0.119 4.460 4.340 0.001 0.000 0.264 310 L C 0.743 177.590 176.870 -0.038 0.000 1.199 310 L CA 1.133 55.916 54.840 -0.095 0.000 0.818 310 L CB 1.037 43.016 42.059 -0.134 0.000 1.102 310 L HN 0.913 nan 8.230 nan 0.000 0.473 311 T N 0.357 114.929 114.554 0.031 0.000 3.170 311 T HA 0.562 4.913 4.350 0.001 0.000 0.288 311 T C 0.835 175.566 174.700 0.051 0.000 0.992 311 T CA 0.435 62.563 62.100 0.047 0.000 0.909 311 T CB 0.213 69.102 68.868 0.035 0.000 1.133 311 T HN 1.376 nan 8.240 nan 0.000 0.530 312 A N 2.719 125.585 122.820 0.077 0.000 2.079 312 A HA -0.312 4.009 4.320 0.001 0.000 0.230 312 A C 1.590 179.160 177.584 -0.024 0.000 0.537 312 A CA 1.588 53.534 52.037 -0.152 0.000 1.134 312 A CB -2.290 16.464 19.000 -0.410 0.000 1.423 312 A HN 0.583 nan 8.150 nan 0.000 0.706 313 N N 1.112 119.821 118.700 0.014 0.000 2.571 313 N HA -0.051 4.690 4.740 0.001 0.000 0.189 313 N C 0.659 176.230 175.510 0.101 0.000 1.154 313 N CA 1.185 54.261 53.050 0.044 0.000 0.907 313 N CB -0.105 38.403 38.487 0.035 0.000 0.977 313 N HN 0.930 nan 8.380 nan 0.000 0.449 314 E N -0.824 119.475 120.200 0.165 0.000 2.734 314 E HA 0.017 4.367 4.350 0.001 0.000 0.211 314 E C -0.230 176.619 176.600 0.416 0.000 0.991 314 E CA -0.420 56.127 56.400 0.244 0.000 1.065 314 E CB -0.299 29.533 29.700 0.220 0.000 1.047 314 E HN 0.300 nan 8.360 nan 0.000 0.470 315 W N 2.788 124.167 121.300 0.131 0.000 1.714 315 W HA 0.352 5.013 4.660 0.001 0.000 0.363 315 W C -0.501 176.069 176.519 0.085 0.000 0.724 315 W CA -0.419 57.028 57.345 0.169 0.000 1.804 315 W CB 0.810 30.341 29.460 0.117 0.000 1.900 315 W HN -0.090 nan 8.180 nan 0.000 0.296 316 S N 1.730 117.417 115.700 -0.023 0.000 2.545 316 S HA 0.059 4.530 4.470 0.001 0.000 0.275 316 S C 1.344 175.782 174.600 -0.270 0.000 1.299 316 S CA -0.358 57.799 58.200 -0.070 0.000 1.048 316 S CB 0.999 64.228 63.200 0.049 0.000 0.938 316 S HN 0.520 nan 8.310 nan 0.000 0.496 317 K N 3.039 123.259 120.400 -0.299 0.000 2.574 317 K HA -0.035 4.286 4.320 0.001 0.000 0.193 317 K C 0.223 176.555 176.600 -0.446 0.000 1.035 317 K CA 1.428 57.471 56.287 -0.407 0.000 0.982 317 K CB -0.254 32.005 32.500 -0.401 0.000 0.795 317 K HN 0.684 nan 8.250 nan 0.000 0.491 318 Y N 0.177 120.371 120.300 -0.177 0.000 2.485 318 Y HA 0.249 4.800 4.550 0.001 0.000 0.260 318 Y C 0.065 175.834 175.900 -0.219 0.000 1.173 318 Y CA -0.802 57.203 58.100 -0.159 0.000 1.252 318 Y CB 1.231 39.626 38.460 -0.109 0.000 1.123 318 Y HN -0.086 nan 8.280 nan 0.000 0.524 319 V N 2.132 121.910 119.914 -0.227 0.000 2.577 319 V HA 0.427 4.547 4.120 0.001 0.000 0.303 319 V C -0.801 174.915 176.094 -0.631 0.000 1.042 319 V CA -0.957 61.097 62.300 -0.409 0.000 0.872 319 V CB 1.518 33.079 31.823 -0.436 0.000 0.998 319 V HN 0.159 nan 8.190 nan 0.000 0.423 320 R N 5.869 126.064 120.500 -0.509 0.000 2.297 320 R HA 0.376 4.717 4.340 0.001 0.000 0.308 320 R C -2.215 173.823 176.300 -0.435 0.000 1.029 320 R CA -0.139 55.722 56.100 -0.398 0.000 0.929 320 R CB 1.141 31.326 30.300 -0.192 0.000 1.046 320 R HN 0.604 nan 8.270 nan 0.000 0.461 321 Y N 1.733 121.997 120.300 -0.060 0.000 2.350 321 Y HA 0.305 4.856 4.550 0.001 0.000 0.338 321 Y C -0.023 175.896 175.900 0.031 0.000 0.961 321 Y CA -0.630 57.475 58.100 0.008 0.000 1.100 321 Y CB 2.359 40.858 38.460 0.065 0.000 1.179 321 Y HN 0.578 nan 8.280 nan 0.000 0.454 322 T N -0.241 114.430 114.554 0.195 0.000 2.841 322 T HA 0.820 5.171 4.350 0.001 0.000 0.283 322 T C -0.138 174.624 174.700 0.103 0.000 1.000 322 T CA -1.053 61.119 62.100 0.120 0.000 0.977 322 T CB 1.704 70.615 68.868 0.073 0.000 0.979 322 T HN 0.786 nan 8.240 nan 0.000 0.446 323 A N 2.737 125.605 122.820 0.080 0.000 2.450 323 A HA 0.317 4.638 4.320 0.001 0.000 0.255 323 A C 1.463 179.071 177.584 0.040 0.000 1.096 323 A CA -0.483 51.586 52.037 0.053 0.000 0.778 323 A CB 0.225 19.250 19.000 0.042 0.000 1.031 323 A HN 0.959 nan 8.150 nan 0.000 0.494 324 K N 0.687 121.106 120.400 0.031 0.000 1.973 324 K HA -0.063 4.258 4.320 0.001 0.000 0.210 324 K C 1.054 177.665 176.600 0.018 0.000 1.045 324 K CA 1.925 58.226 56.287 0.024 0.000 0.937 324 K CB -0.144 32.367 32.500 0.018 0.000 0.721 324 K HN 0.926 nan 8.250 nan 0.000 0.438 325 T N -0.260 114.301 114.554 0.012 0.000 2.949 325 T HA 0.406 4.757 4.350 0.001 0.000 0.287 325 T C -2.791 171.914 174.700 0.009 0.000 1.034 325 T CA -2.141 59.964 62.100 0.009 0.000 1.018 325 T CB 1.879 70.749 68.868 0.004 0.000 1.135 325 T HN -0.069 nan 8.240 nan 0.000 0.532 326 P HA 0.418 nan 4.420 nan 0.000 0.271 326 P C -1.045 176.258 177.300 0.005 0.000 1.216 326 P CA -0.347 62.758 63.100 0.009 0.000 0.771 326 P CB 0.370 32.075 31.700 0.008 0.000 0.864 327 I N 2.098 122.672 120.570 0.007 0.000 2.378 327 I HA 0.393 4.564 4.170 0.001 0.000 0.291 327 I C 0.646 176.767 176.117 0.006 0.000 0.992 327 I CA -0.780 60.521 61.300 0.002 0.000 1.154 327 I CB 1.606 39.605 38.000 -0.001 0.000 1.315 327 I HN 0.322 nan 8.210 nan 0.000 0.448 328 A N 4.921 127.744 122.820 0.005 0.000 2.445 328 A HA 0.689 5.010 4.320 0.001 0.000 0.242 328 A C 0.650 178.242 177.584 0.014 0.000 1.075 328 A CA -0.264 51.778 52.037 0.009 0.000 0.777 328 A CB 0.185 19.191 19.000 0.009 0.000 1.013 328 A HN 0.882 nan 8.150 nan 0.000 0.493 329 A N 1.844 124.672 122.820 0.012 0.000 2.586 329 A HA 0.342 4.662 4.320 0.001 0.000 0.231 329 A C 0.813 178.413 177.584 0.027 0.000 1.055 329 A CA 0.903 52.948 52.037 0.014 0.000 0.756 329 A CB -0.207 18.796 19.000 0.005 0.000 0.988 329 A HN 1.156 nan 8.150 nan 0.000 0.509 330 D N -1.785 118.640 120.400 0.042 0.000 2.946 330 D HA -0.200 4.441 4.640 0.001 0.000 0.202 330 D C 0.400 176.793 176.300 0.156 0.000 1.068 330 D CA 1.565 55.606 54.000 0.068 0.000 1.011 330 D CB -1.653 39.159 40.800 0.020 0.000 1.105 330 D HN 1.152 nan 8.370 nan 0.000 0.425 331 A N 0.800 123.692 122.820 0.121 0.000 2.293 331 A HA 0.597 4.918 4.320 0.001 0.000 0.302 331 A C -2.238 175.364 177.584 0.029 0.000 1.119 331 A CA -1.047 51.047 52.037 0.094 0.000 0.823 331 A CB 0.807 19.823 19.000 0.026 0.000 1.097 331 A HN -0.140 nan 8.150 nan 0.000 0.491 332 P HA 0.173 nan 4.420 nan 0.000 0.267 332 P C 0.069 177.212 177.300 -0.262 0.000 1.205 332 P CA 0.139 62.977 63.100 -0.436 0.000 0.765 332 P CB 0.591 32.076 31.700 -0.359 0.000 0.828 336 A N 0.407 123.202 122.820 -0.041 0.000 2.259 336 A HA 0.067 4.388 4.320 0.001 0.000 0.212 336 A C 0.801 178.375 177.584 -0.016 0.000 1.178 336 A CA 1.875 53.899 52.037 -0.021 0.000 0.734 336 A CB -0.549 18.439 19.000 -0.019 0.000 0.774 336 A HN 0.396 nan 8.150 nan 0.000 0.481 337 D N -1.007 119.377 120.400 -0.026 0.000 2.363 337 D HA 0.238 4.879 4.640 0.001 0.000 0.214 337 D C 0.339 176.638 176.300 -0.001 0.000 1.093 337 D CA 0.028 54.019 54.000 -0.015 0.000 0.837 337 D CB 0.370 41.156 40.800 -0.023 0.000 0.948 337 D HN 0.196 nan 8.370 nan 0.000 0.507 338 L N -0.004 121.220 121.223 0.003 0.000 2.558 338 L HA 0.535 4.876 4.340 0.001 0.000 0.260 338 L C 0.312 177.232 176.870 0.082 0.000 1.130 338 L CA -0.506 54.361 54.840 0.046 0.000 1.049 338 L CB 0.249 42.319 42.059 0.019 0.000 1.758 338 L HN -0.221 nan 8.230 nan 0.000 0.555 339 E N 0.261 120.549 120.200 0.146 0.000 2.874 339 E HA 0.314 4.665 4.350 0.001 0.000 0.320 339 E C -2.350 174.331 176.600 0.135 0.000 1.141 339 E CA -1.305 55.165 56.400 0.116 0.000 0.774 339 E CB 1.286 31.031 29.700 0.075 0.000 1.542 339 E HN 0.327 nan 8.360 nan 0.000 0.380 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.156 63.100 0.093 0.000 0.800 340 P CB 0.000 31.763 31.700 0.105 0.000 0.726