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 3elu_1_A DATA FIRST_RESID 6 DATA SEQUENCE VTLGEVWKRQ LNMLGKQEFE RYKVSDITEV DRTAARRYLK EGRTDVGISV DATA SEQUENCE SRGAAKIRWL HERGYLRITG RVLDLGCGRG GWSYYAAAQK EVMSVKGYTL DATA SEQUENCE GIEGHEKPIH MQTLGWNIVK FKDKSNVFTM PTEPSDTLLC DIGESSSNPL DATA SEQUENCE VERDRTMKVL ENFERWKHVN TENFCVKVLA PYHPDVIEKL ERLQLRFGGG DATA SEQUENCE IVRVPFSRNS THEMYYISGA RNNITHMVNT TSRSLLRRMT RPSGKAIIEG DATA SEQUENCE DVFLPTGTRS VXXXXXXIDH EALKLRVDQI 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.101 176.094 0.012 0.000 1.182 6 V CA 0.000 62.311 62.300 0.019 0.000 1.235 6 V CB 0.000 31.839 31.823 0.027 0.000 1.184 7 T N -0.276 114.285 114.554 0.010 0.000 2.860 7 T HA 0.387 4.772 4.350 0.058 0.000 0.299 7 T C 1.242 175.913 174.700 -0.048 0.000 1.045 7 T CA 0.183 62.279 62.100 -0.006 0.000 1.071 7 T CB 1.195 70.073 68.868 0.017 0.000 0.985 7 T HN 0.287 nan 8.240 nan 0.000 0.537 8 L N 1.546 122.743 121.223 -0.042 0.000 2.131 8 L HA 0.039 4.414 4.340 0.058 0.000 0.210 8 L C 2.988 179.799 176.870 -0.098 0.000 1.092 8 L CA 1.497 56.314 54.840 -0.038 0.000 0.759 8 L CB -1.168 40.888 42.059 -0.006 0.000 0.903 8 L HN 1.020 nan 8.230 nan 0.000 0.435 9 G N -0.172 108.441 108.800 -0.311 0.000 2.446 9 G HA2 -0.251 3.744 3.960 0.058 0.000 0.217 9 G HA3 -0.251 3.744 3.960 0.058 0.000 0.217 9 G C 1.439 175.870 174.900 -0.781 0.000 1.168 9 G CA 0.628 45.175 45.100 -0.922 0.000 0.771 9 G HN 0.411 nan 8.290 nan 0.000 0.551 10 E N -0.213 119.691 120.200 -0.494 0.000 2.106 10 E HA -0.049 4.336 4.350 0.058 0.000 0.192 10 E C 2.742 179.308 176.600 -0.057 0.000 0.984 10 E CA 0.681 56.996 56.400 -0.141 0.000 0.806 10 E CB -0.068 29.626 29.700 -0.010 0.000 0.750 10 E HN 0.285 nan 8.360 nan 0.000 0.458 11 V N 0.703 120.589 119.914 -0.047 0.000 2.287 11 V HA -0.256 3.899 4.120 0.058 0.000 0.248 11 V C 1.954 178.049 176.094 0.002 0.000 1.053 11 V CA 2.047 64.336 62.300 -0.018 0.000 1.027 11 V CB -0.599 31.221 31.823 -0.006 0.000 0.646 11 V HN 0.508 nan 8.190 nan 0.000 0.447 12 W N 1.883 123.104 121.300 -0.132 0.000 2.333 12 W HA -0.316 4.378 4.660 0.057 0.000 0.316 12 W C 2.565 179.059 176.519 -0.042 0.000 1.215 12 W CA 2.503 59.796 57.345 -0.086 0.000 1.278 12 W CB -0.286 29.139 29.460 -0.058 0.000 1.154 12 W HN 0.158 nan 8.180 nan 0.000 0.486 13 K N 0.812 121.047 120.400 -0.274 0.000 2.057 13 K HA -0.202 4.153 4.320 0.058 0.000 0.207 13 K C 2.327 178.718 176.600 -0.349 0.000 1.049 13 K CA 2.068 58.033 56.287 -0.537 0.000 0.931 13 K CB -0.690 31.799 32.500 -0.019 0.000 0.714 13 K HN 0.193 nan 8.250 nan 0.000 0.440 14 R N 0.279 120.669 120.500 -0.183 0.000 2.083 14 R HA -0.162 4.212 4.340 0.058 0.000 0.237 14 R C 2.368 178.570 176.300 -0.164 0.000 1.137 14 R CA 2.186 58.208 56.100 -0.130 0.000 0.951 14 R CB -0.174 30.083 30.300 -0.073 0.000 0.851 14 R HN 0.410 nan 8.270 nan 0.000 0.434 15 Q N 0.020 119.701 119.800 -0.200 0.000 2.119 15 Q HA -0.168 4.207 4.340 0.058 0.000 0.201 15 Q C 2.177 178.032 176.000 -0.242 0.000 0.972 15 Q CA 1.305 56.989 55.803 -0.198 0.000 0.847 15 Q CB -0.149 28.476 28.738 -0.188 0.000 0.903 15 Q HN 0.272 nan 8.270 nan 0.000 0.433 16 L N 1.323 122.321 121.223 -0.374 0.000 2.043 16 L HA -0.196 4.179 4.340 0.058 0.000 0.212 16 L C 1.316 178.129 176.870 -0.095 0.000 1.075 16 L CA 1.679 56.344 54.840 -0.292 0.000 0.752 16 L CB -0.245 41.489 42.059 -0.542 0.000 0.891 16 L HN 0.152 nan 8.230 nan 0.000 0.432 17 N N -1.192 117.419 118.700 -0.148 0.000 2.398 17 N HA 0.041 4.816 4.740 0.058 0.000 0.188 17 N C 1.327 176.780 175.510 -0.094 0.000 1.122 17 N CA 0.632 53.614 53.050 -0.113 0.000 0.866 17 N CB 0.120 38.539 38.487 -0.114 0.000 0.970 17 N HN 0.496 nan 8.380 nan 0.000 0.462 18 M N -0.208 119.339 119.600 -0.088 0.000 2.382 18 M HA 0.187 4.702 4.480 0.058 0.000 0.247 18 M C 0.076 176.346 176.300 -0.049 0.000 1.104 18 M CA 0.035 55.294 55.300 -0.069 0.000 1.030 18 M CB 0.628 33.184 32.600 -0.072 0.000 1.424 18 M HN -0.082 nan 8.290 nan 0.000 0.486 19 L N 0.599 121.805 121.223 -0.029 0.000 2.426 19 L HA 0.261 4.635 4.340 0.058 0.000 0.271 19 L C 1.109 177.996 176.870 0.028 0.000 1.169 19 L CA -0.569 54.279 54.840 0.013 0.000 0.836 19 L CB 0.372 42.479 42.059 0.079 0.000 1.112 19 L HN 0.114 nan 8.230 nan 0.000 0.465 20 G N 1.180 109.997 108.800 0.028 0.000 2.699 20 G HA2 -0.007 3.988 3.960 0.058 0.000 0.246 20 G HA3 -0.007 3.988 3.960 0.058 0.000 0.246 20 G C 0.721 175.663 174.900 0.070 0.000 1.219 20 G CA -0.293 44.823 45.100 0.027 0.000 0.866 20 G HN 0.745 nan 8.290 nan 0.000 0.572 21 K N -0.371 120.056 120.400 0.045 0.000 2.009 21 K HA -0.190 4.165 4.320 0.058 0.000 0.210 21 K C 2.446 179.126 176.600 0.133 0.000 1.049 21 K CA 2.364 58.695 56.287 0.073 0.000 0.929 21 K CB -0.529 31.989 32.500 0.030 0.000 0.714 21 K HN 0.634 nan 8.250 nan 0.000 0.440 22 Q N 0.009 119.861 119.800 0.087 0.000 2.096 22 Q HA -0.223 4.152 4.340 0.058 0.000 0.204 22 Q C 1.802 177.861 176.000 0.098 0.000 0.982 22 Q CA 2.122 57.973 55.803 0.080 0.000 0.850 22 Q CB -0.052 28.715 28.738 0.048 0.000 0.901 22 Q HN 0.467 nan 8.270 nan 0.000 0.422 23 E N -0.332 119.929 120.200 0.101 0.000 2.072 23 E HA -0.165 4.220 4.350 0.058 0.000 0.191 23 E C 1.562 178.261 176.600 0.166 0.000 0.985 23 E CA 1.249 57.710 56.400 0.102 0.000 0.801 23 E CB -0.230 29.509 29.700 0.065 0.000 0.750 23 E HN 0.370 nan 8.360 nan 0.000 0.452 24 F N 1.867 121.854 119.950 0.060 0.000 2.102 24 F HA -0.201 4.361 4.527 0.060 0.000 0.298 24 F C 2.065 177.934 175.800 0.114 0.000 1.105 24 F CA 1.317 59.380 58.000 0.105 0.000 1.239 24 F CB 0.164 39.196 39.000 0.054 0.000 0.991 24 F HN -0.098 nan 8.300 nan 0.000 0.474 25 E N 0.397 120.721 120.200 0.206 0.000 2.077 25 E HA -0.236 4.149 4.350 0.058 0.000 0.193 25 E C 2.357 178.945 176.600 -0.019 0.000 0.989 25 E CA 1.141 57.587 56.400 0.076 0.000 0.800 25 E CB -0.566 29.211 29.700 0.127 0.000 0.746 25 E HN 0.461 nan 8.360 nan 0.000 0.452 26 R N -0.286 120.230 120.500 0.027 0.000 2.075 26 R HA -0.150 4.224 4.340 0.058 0.000 0.232 26 R C 2.367 178.670 176.300 0.004 0.000 1.126 26 R CA 1.160 57.270 56.100 0.016 0.000 0.963 26 R CB -0.348 29.978 30.300 0.043 0.000 0.858 26 R HN 0.242 nan 8.270 nan 0.000 0.435 27 Y N 2.066 122.296 120.300 -0.116 0.000 2.200 27 Y HA -0.220 4.366 4.550 0.061 0.000 0.290 27 Y C 2.254 178.043 175.900 -0.185 0.000 1.137 27 Y CA 2.093 60.114 58.100 -0.132 0.000 1.163 27 Y CB -0.046 38.339 38.460 -0.125 0.000 0.988 27 Y HN 0.065 nan 8.280 nan 0.000 0.518 28 K N 0.444 120.531 120.400 -0.521 0.000 2.209 28 K HA -0.124 4.231 4.320 0.058 0.000 0.204 28 K C 1.306 177.656 176.600 -0.417 0.000 1.048 28 K CA 1.855 57.771 56.287 -0.618 0.000 0.940 28 K CB -0.582 31.538 32.500 -0.633 0.000 0.729 28 K HN 0.384 nan 8.250 nan 0.000 0.451 29 V N -2.019 117.719 119.914 -0.293 0.000 3.621 29 V HA 0.202 4.357 4.120 0.058 0.000 0.285 29 V C 0.206 176.186 176.094 -0.191 0.000 1.346 29 V CA -0.599 61.579 62.300 -0.204 0.000 1.104 29 V CB 0.302 32.049 31.823 -0.126 0.000 0.913 29 V HN 0.113 nan 8.190 nan 0.000 0.432 30 S N 2.788 118.357 115.700 -0.217 0.000 2.506 30 S HA 0.142 4.646 4.470 0.058 0.000 0.291 30 S C 0.569 175.078 174.600 -0.152 0.000 1.230 30 S CA 0.730 58.844 58.200 -0.143 0.000 1.107 30 S CB -0.315 62.836 63.200 -0.081 0.000 0.942 30 S HN 0.778 nan 8.310 nan 0.000 0.502 31 D N 0.001 120.328 120.400 -0.122 0.000 3.077 31 D HA -0.199 4.476 4.640 0.058 0.000 0.217 31 D C 0.384 176.579 176.300 -0.175 0.000 1.162 31 D CA 1.219 55.144 54.000 -0.125 0.000 0.943 31 D CB -1.850 38.892 40.800 -0.097 0.000 1.122 31 D HN 0.744 nan 8.370 nan 0.000 0.413 32 I N -2.155 118.291 120.570 -0.207 0.000 3.211 32 I HA 0.348 4.553 4.170 0.058 0.000 0.297 32 I C 0.513 176.444 176.117 -0.311 0.000 1.095 32 I CA -0.269 60.871 61.300 -0.267 0.000 1.239 32 I CB 0.807 38.654 38.000 -0.254 0.000 1.455 32 I HN -0.206 nan 8.210 nan 0.000 0.630 33 T N 2.007 116.267 114.554 -0.491 0.000 2.902 33 T HA 0.432 4.817 4.350 0.058 0.000 0.283 33 T C -0.566 173.832 174.700 -0.504 0.000 1.009 33 T CA -0.444 61.273 62.100 -0.638 0.000 1.051 33 T CB 1.287 69.459 68.868 -1.160 0.000 0.999 33 T HN 0.677 nan 8.240 nan 0.000 0.474 34 E N 1.335 121.410 120.200 -0.208 0.000 2.290 34 E HA 0.493 4.878 4.350 0.058 0.000 0.274 34 E C -0.832 175.880 176.600 0.185 0.000 0.889 34 E CA -0.851 55.580 56.400 0.052 0.000 0.760 34 E CB 1.799 31.497 29.700 -0.003 0.000 1.206 34 E HN 0.555 nan 8.360 nan 0.000 0.419 35 V N 0.860 120.933 119.914 0.264 0.000 2.607 35 V HA 0.368 4.523 4.120 0.058 0.000 0.289 35 V C 0.163 176.300 176.094 0.072 0.000 1.053 35 V CA -0.675 61.712 62.300 0.145 0.000 0.996 35 V CB 1.512 33.354 31.823 0.032 0.000 0.995 35 V HN 0.684 nan 8.190 nan 0.000 0.476 36 D N 3.456 123.893 120.400 0.063 0.000 2.336 36 D HA 0.200 4.875 4.640 0.058 0.000 0.249 36 D C 0.706 177.035 176.300 0.048 0.000 1.213 36 D CA -0.263 53.773 54.000 0.060 0.000 0.870 36 D CB 0.944 41.793 40.800 0.081 0.000 1.076 36 D HN 0.542 nan 8.370 nan 0.000 0.483 37 R N 2.416 122.937 120.500 0.035 0.000 2.359 37 R HA -0.000 4.374 4.340 0.058 0.000 0.231 37 R C 1.608 177.936 176.300 0.047 0.000 0.913 37 R CA -0.033 56.082 56.100 0.026 0.000 1.075 37 R CB -0.285 30.022 30.300 0.013 0.000 1.087 37 R HN 0.457 nan 8.270 nan 0.000 0.515 38 T N 0.755 115.341 114.554 0.054 0.000 2.684 38 T HA -0.139 4.245 4.350 0.058 0.000 0.267 38 T C 1.825 176.528 174.700 0.005 0.000 1.036 38 T CA 1.744 63.859 62.100 0.025 0.000 1.148 38 T CB 0.137 69.017 68.868 0.020 0.000 0.863 38 T HN 0.348 nan 8.240 nan 0.000 0.436 39 A N 0.984 123.848 122.820 0.072 0.000 1.873 39 A HA 0.300 4.655 4.320 0.058 0.000 0.215 39 A C 2.745 180.368 177.584 0.064 0.000 1.186 39 A CA 1.944 53.997 52.037 0.026 0.000 0.616 39 A CB -1.372 17.768 19.000 0.234 0.000 0.823 39 A HN 0.654 nan 8.150 nan 0.000 0.442 40 A N -0.120 122.845 122.820 0.242 0.000 1.908 40 A HA -0.196 4.159 4.320 0.058 0.000 0.218 40 A C 2.238 179.893 177.584 0.119 0.000 1.181 40 A CA 1.682 53.866 52.037 0.244 0.000 0.627 40 A CB -0.494 18.591 19.000 0.142 0.000 0.818 40 A HN 0.555 nan 8.150 nan 0.000 0.445 41 R N -0.393 120.134 120.500 0.045 0.000 2.096 41 R HA -0.173 4.202 4.340 0.058 0.000 0.235 41 R C 2.478 178.762 176.300 -0.026 0.000 1.127 41 R CA 1.723 57.829 56.100 0.010 0.000 0.968 41 R CB -0.363 29.937 30.300 0.000 0.000 0.861 41 R HN 0.792 nan 8.270 nan 0.000 0.440 42 R N -0.552 119.882 120.500 -0.109 0.000 2.092 42 R HA -0.118 4.257 4.340 0.058 0.000 0.231 42 R C 1.416 177.625 176.300 -0.151 0.000 1.119 42 R CA 1.472 57.463 56.100 -0.181 0.000 0.970 42 R CB -0.616 29.508 30.300 -0.293 0.000 0.864 42 R HN 0.190 nan 8.270 nan 0.000 0.440 43 Y N 1.396 121.707 120.300 0.018 0.000 2.263 43 Y HA 0.036 4.617 4.550 0.052 0.000 0.292 43 Y C 2.209 178.105 175.900 -0.006 0.000 1.130 43 Y CA 0.567 58.670 58.100 0.005 0.000 1.179 43 Y CB -0.335 38.132 38.460 0.011 0.000 0.998 43 Y HN -0.060 nan 8.280 nan 0.000 0.532 44 L N -0.194 121.110 121.223 0.135 0.000 2.017 44 L HA -0.230 4.145 4.340 0.058 0.000 0.208 44 L C 2.503 179.398 176.870 0.041 0.000 1.073 44 L CA 1.557 56.437 54.840 0.067 0.000 0.745 44 L CB -0.477 41.610 42.059 0.046 0.000 0.894 44 L HN 0.093 nan 8.230 nan 0.000 0.432 45 K N 0.204 120.620 120.400 0.027 0.000 2.032 45 K HA -0.257 4.098 4.320 0.058 0.000 0.209 45 K C 2.107 178.719 176.600 0.020 0.000 1.048 45 K CA 1.697 57.992 56.287 0.013 0.000 0.927 45 K CB -0.056 32.441 32.500 -0.005 0.000 0.712 45 K HN 0.212 nan 8.250 nan 0.000 0.441 46 E N -0.780 119.438 120.200 0.031 0.000 2.268 46 E HA -0.125 4.260 4.350 0.058 0.000 0.195 46 E C 0.588 177.215 176.600 0.046 0.000 0.995 46 E CA 0.835 57.260 56.400 0.042 0.000 0.836 46 E CB 0.027 29.768 29.700 0.069 0.000 0.763 46 E HN 0.557 nan 8.360 nan 0.000 0.491 47 G N 1.459 110.288 108.800 0.049 0.000 2.147 47 G HA2 -0.306 3.689 3.960 0.058 0.000 0.244 47 G HA3 -0.306 3.689 3.960 0.058 0.000 0.244 47 G C -0.054 174.859 174.900 0.022 0.000 1.005 47 G CA 0.313 45.431 45.100 0.031 0.000 0.713 47 G HN 0.198 nan 8.290 nan 0.000 0.515 48 R N -0.089 120.435 120.500 0.040 0.000 2.643 48 R HA 0.403 4.778 4.340 0.058 0.000 0.270 48 R C 1.410 177.667 176.300 -0.073 0.000 1.061 48 R CA 0.989 57.085 56.100 -0.006 0.000 1.107 48 R CB 0.337 30.641 30.300 0.007 0.000 0.999 48 R HN 0.467 nan 8.270 nan 0.000 0.460 49 T N -3.380 111.101 114.554 -0.121 0.000 3.170 49 T HA 0.012 4.397 4.350 0.058 0.000 0.288 49 T C 0.418 174.976 174.700 -0.238 0.000 0.992 49 T CA -0.367 61.602 62.100 -0.217 0.000 0.909 49 T CB 0.144 68.870 68.868 -0.237 0.000 1.133 49 T HN 0.638 nan 8.240 nan 0.000 0.530 50 D N 0.924 121.211 120.400 -0.189 0.000 2.369 50 D HA 0.142 4.817 4.640 0.058 0.000 0.211 50 D C 0.197 176.376 176.300 -0.201 0.000 1.077 50 D CA -0.179 53.718 54.000 -0.172 0.000 0.842 50 D CB 0.084 40.809 40.800 -0.124 0.000 0.947 50 D HN 0.343 nan 8.370 nan 0.000 0.509 51 V N 0.771 120.527 119.914 -0.262 0.000 2.513 51 V HA 0.587 4.742 4.120 0.058 0.000 0.299 51 V C 1.212 177.187 176.094 -0.198 0.000 1.035 51 V CA -0.820 61.288 62.300 -0.320 0.000 0.889 51 V CB 1.763 33.175 31.823 -0.685 0.000 0.988 51 V HN 0.186 nan 8.190 nan 0.000 0.440 52 G N 4.689 113.420 108.800 -0.115 0.000 3.353 52 G HA2 0.336 4.331 3.960 0.058 0.000 0.247 52 G HA3 0.336 4.331 3.960 0.058 0.000 0.247 52 G C 0.049 175.013 174.900 0.107 0.000 1.025 52 G CA -0.037 45.054 45.100 -0.015 0.000 1.863 52 G HN 0.690 nan 8.290 nan 0.000 0.635 53 I N -2.508 118.105 120.570 0.071 0.000 2.797 53 I HA 0.627 4.832 4.170 0.058 0.000 0.310 53 I C 0.222 176.359 176.117 0.034 0.000 0.990 53 I CA -0.970 60.428 61.300 0.163 0.000 1.228 53 I CB 1.503 39.642 38.000 0.232 0.000 1.406 53 I HN -0.155 nan 8.210 nan 0.000 0.534 54 S N 1.683 117.388 115.700 0.009 0.000 2.499 54 S HA 0.256 4.761 4.470 0.058 0.000 0.279 54 S C 1.222 175.837 174.600 0.026 0.000 1.219 54 S CA -0.512 57.699 58.200 0.018 0.000 1.062 54 S CB 1.520 64.718 63.200 -0.003 0.000 0.978 54 S HN 0.718 nan 8.310 nan 0.000 0.489 55 V N 1.240 121.189 119.914 0.057 0.000 3.305 55 V HA 0.144 4.299 4.120 0.058 0.000 0.269 55 V C 0.599 176.723 176.094 0.051 0.000 1.157 55 V CA 0.835 63.165 62.300 0.051 0.000 1.157 55 V CB -1.229 30.642 31.823 0.080 0.000 0.772 55 V HN 0.748 nan 8.190 nan 0.000 0.498 56 S N -1.267 114.468 115.700 0.057 0.000 2.596 56 S HA 0.491 4.995 4.470 0.058 0.000 0.270 56 S C 0.358 174.973 174.600 0.025 0.000 1.155 56 S CA -0.365 57.858 58.200 0.039 0.000 0.827 56 S CB 1.925 65.150 63.200 0.042 0.000 1.130 56 S HN 0.198 nan 8.310 nan 0.000 0.467 57 R N 0.504 121.013 120.500 0.015 0.000 2.148 57 R HA 0.022 4.397 4.340 0.058 0.000 0.227 57 R C 2.032 178.336 176.300 0.007 0.000 1.103 57 R CA 1.635 57.735 56.100 0.000 0.000 0.983 57 R CB -1.111 29.199 30.300 0.018 0.000 0.874 57 R HN 0.891 nan 8.270 nan 0.000 0.451 58 G N -0.038 108.798 108.800 0.061 0.000 2.470 58 G HA2 -0.269 3.726 3.960 0.058 0.000 0.220 58 G HA3 -0.269 3.726 3.960 0.058 0.000 0.220 58 G C 1.432 176.489 174.900 0.261 0.000 1.121 58 G CA 0.684 45.880 45.100 0.160 0.000 0.766 58 G HN 0.444 nan 8.290 nan 0.000 0.553 59 A N 1.174 124.081 122.820 0.144 0.000 1.978 59 A HA 0.213 4.568 4.320 0.058 0.000 0.220 59 A C 2.784 180.192 177.584 -0.293 0.000 1.170 59 A CA 2.102 54.143 52.037 0.007 0.000 0.636 59 A CB -0.646 18.379 19.000 0.041 0.000 0.810 59 A HN 0.772 nan 8.150 nan 0.000 0.448 60 A N -0.175 122.447 122.820 -0.331 0.000 1.972 60 A HA -0.169 4.186 4.320 0.058 0.000 0.219 60 A C 2.085 179.233 177.584 -0.726 0.000 1.169 60 A CA 1.793 53.434 52.037 -0.661 0.000 0.635 60 A CB -0.371 18.083 19.000 -0.909 0.000 0.810 60 A HN 0.590 nan 8.150 nan 0.000 0.446 61 K N -0.662 119.492 120.400 -0.411 0.000 2.025 61 K HA 0.002 4.357 4.320 0.058 0.000 0.207 61 K C 1.929 178.284 176.600 -0.408 0.000 1.049 61 K CA 1.441 57.562 56.287 -0.277 0.000 0.933 61 K CB -0.305 32.150 32.500 -0.076 0.000 0.714 61 K HN 0.554 nan 8.250 nan 0.000 0.438 62 I N 1.162 121.297 120.570 -0.725 0.000 2.353 62 I HA -0.252 3.953 4.170 0.058 0.000 0.248 62 I C 2.646 178.296 176.117 -0.778 0.000 1.119 62 I CA 0.900 61.601 61.300 -0.999 0.000 1.417 62 I CB -0.004 37.023 38.000 -1.621 0.000 1.078 62 I HN 0.139 nan 8.210 nan 0.000 0.421 63 R N 0.154 120.105 120.500 -0.914 0.000 2.083 63 R HA -0.286 4.089 4.340 0.058 0.000 0.237 63 R C 2.265 178.451 176.300 -0.190 0.000 1.137 63 R CA 2.450 58.156 56.100 -0.656 0.000 0.951 63 R CB -0.712 29.286 30.300 -0.503 0.000 0.851 63 R HN 0.539 nan 8.270 nan 0.000 0.434 64 W N 1.196 122.314 121.300 -0.304 0.000 2.335 64 W HA -0.195 4.494 4.660 0.048 0.000 0.311 64 W C 1.789 178.286 176.519 -0.036 0.000 1.213 64 W CA 1.652 58.944 57.345 -0.088 0.000 1.274 64 W CB -0.421 29.060 29.460 0.035 0.000 1.148 64 W HN 0.074 nan 8.180 nan 0.000 0.498 65 L N -0.611 120.648 121.223 0.060 0.000 2.012 65 L HA -0.290 4.085 4.340 0.058 0.000 0.210 65 L C 2.641 179.484 176.870 -0.046 0.000 1.073 65 L CA 1.960 56.790 54.840 -0.017 0.000 0.748 65 L CB -1.312 40.683 42.059 -0.107 0.000 0.891 65 L HN 0.089 nan 8.230 nan 0.000 0.431 66 H N 0.408 119.369 119.070 -0.182 0.000 2.293 66 H HA -0.173 4.417 4.556 0.057 0.000 0.300 66 H C 2.140 177.396 175.328 -0.119 0.000 1.082 66 H CA 2.024 58.005 56.048 -0.113 0.000 1.308 66 H CB 0.028 29.789 29.762 -0.002 0.000 1.375 66 H HN 0.292 nan 8.280 nan 0.000 0.495 67 E N -0.258 119.800 120.200 -0.237 0.000 2.106 67 E HA -0.127 4.257 4.350 0.058 0.000 0.192 67 E C 2.292 178.694 176.600 -0.330 0.000 0.984 67 E CA 0.454 56.673 56.400 -0.302 0.000 0.806 67 E CB 0.148 29.747 29.700 -0.168 0.000 0.750 67 E HN 0.320 nan 8.360 nan 0.000 0.458 68 R N -0.403 119.848 120.500 -0.415 0.000 2.189 68 R HA -0.046 4.328 4.340 0.058 0.000 0.223 68 R C 1.395 177.404 176.300 -0.485 0.000 1.092 68 R CA 0.990 56.786 56.100 -0.507 0.000 0.989 68 R CB -0.049 29.787 30.300 -0.774 0.000 0.876 68 R HN 0.372 nan 8.270 nan 0.000 0.457 69 G N -0.264 108.312 108.800 -0.372 0.000 2.131 69 G HA2 -0.281 3.714 3.960 0.058 0.000 0.223 69 G HA3 -0.281 3.714 3.960 0.058 0.000 0.223 69 G C 0.390 175.099 174.900 -0.318 0.000 0.990 69 G CA 0.070 44.978 45.100 -0.321 0.000 0.671 69 G HN 0.396 nan 8.290 nan 0.000 0.521 70 Y N -1.159 119.019 120.300 -0.202 0.000 2.544 70 Y HA 0.523 5.107 4.550 0.055 0.000 0.286 70 Y C 1.200 177.006 175.900 -0.155 0.000 1.141 70 Y CA 0.852 58.857 58.100 -0.159 0.000 1.299 70 Y CB 0.566 38.941 38.460 -0.141 0.000 1.030 70 Y HN 0.395 nan 8.280 nan 0.000 0.543 71 L N -0.203 121.022 121.223 0.003 0.000 2.543 71 L HA 0.407 4.782 4.340 0.058 0.000 0.265 71 L C -0.819 176.073 176.870 0.036 0.000 0.945 71 L CA -1.094 53.725 54.840 -0.035 0.000 0.869 71 L CB 1.512 43.538 42.059 -0.054 0.000 1.294 71 L HN -0.092 nan 8.230 nan 0.000 0.405 72 R N 5.229 125.725 120.500 -0.007 0.000 2.297 72 R HA 0.686 5.060 4.340 0.058 0.000 0.308 72 R C -1.301 174.994 176.300 -0.009 0.000 1.029 72 R CA -0.452 55.673 56.100 0.041 0.000 0.929 72 R CB 0.726 31.026 30.300 -0.001 0.000 1.046 72 R HN 0.771 nan 8.270 nan 0.000 0.461 73 I N 3.813 124.356 120.570 -0.044 0.000 2.354 73 I HA 0.291 4.496 4.170 0.058 0.000 0.286 73 I C -0.184 175.877 176.117 -0.093 0.000 1.007 73 I CA -0.410 60.800 61.300 -0.151 0.000 1.167 73 I CB 1.947 39.723 38.000 -0.373 0.000 1.320 73 I HN 0.634 nan 8.210 nan 0.000 0.458 74 T N 3.376 117.895 114.554 -0.059 0.000 2.840 74 T HA 0.638 5.023 4.350 0.058 0.000 0.317 74 T C 0.174 174.854 174.700 -0.032 0.000 1.401 74 T CA 0.600 62.677 62.100 -0.039 0.000 1.028 74 T CB 1.507 70.365 68.868 -0.017 0.000 1.317 74 T HN 1.041 nan 8.240 nan 0.000 0.495 75 G N 3.139 111.919 108.800 -0.033 0.000 2.591 75 G HA2 -0.252 3.742 3.960 0.058 0.000 0.298 75 G HA3 -0.252 3.742 3.960 0.058 0.000 0.298 75 G C -0.104 174.774 174.900 -0.037 0.000 1.195 75 G CA 0.569 45.652 45.100 -0.029 0.000 0.989 75 G HN 0.935 nan 8.290 nan 0.000 0.551 76 R N -0.015 120.469 120.500 -0.026 0.000 2.196 76 R HA 0.535 4.910 4.340 0.058 0.000 0.340 76 R C -0.416 175.872 176.300 -0.020 0.000 1.043 76 R CA -0.469 55.612 56.100 -0.031 0.000 0.883 76 R CB 0.702 30.987 30.300 -0.025 0.000 1.078 76 R HN 0.445 nan 8.270 nan 0.000 0.462 77 V N 6.230 126.121 119.914 -0.037 0.000 2.394 77 V HA 0.324 4.479 4.120 0.058 0.000 0.282 77 V C -0.084 175.993 176.094 -0.028 0.000 1.031 77 V CA -0.804 61.482 62.300 -0.023 0.000 0.881 77 V CB 1.526 33.324 31.823 -0.042 0.000 0.982 77 V HN 0.618 nan 8.190 nan 0.000 0.451 78 L N 4.002 125.232 121.223 0.012 0.000 2.322 78 L HA 0.571 4.946 4.340 0.058 0.000 0.281 78 L C -0.624 176.245 176.870 -0.001 0.000 1.014 78 L CA -0.052 54.785 54.840 -0.004 0.000 0.815 78 L CB 1.731 43.820 42.059 0.051 0.000 1.247 78 L HN 0.701 nan 8.230 nan 0.000 0.421 79 D N 4.406 124.781 120.400 -0.042 0.000 2.454 79 D HA 0.330 5.005 4.640 0.058 0.000 0.247 79 D C -0.722 175.553 176.300 -0.042 0.000 1.129 79 D CA -0.260 53.750 54.000 0.016 0.000 0.877 79 D CB 0.664 41.501 40.800 0.062 0.000 1.082 79 D HN 0.285 nan 8.370 nan 0.000 0.537 80 L N 2.922 124.093 121.223 -0.087 0.000 2.265 80 L HA 0.557 4.932 4.340 0.058 0.000 0.288 80 L C 1.309 178.108 176.870 -0.118 0.000 1.058 80 L CA -0.711 54.035 54.840 -0.158 0.000 0.809 80 L CB 1.456 43.320 42.059 -0.325 0.000 1.179 80 L HN 0.710 nan 8.230 nan 0.000 0.429 81 G N 2.080 110.819 108.800 -0.101 0.000 2.326 81 G HA2 -0.259 3.735 3.960 0.058 0.000 0.286 81 G HA3 -0.259 3.735 3.960 0.058 0.000 0.286 81 G C 0.757 175.588 174.900 -0.115 0.000 1.096 81 G CA 0.096 45.131 45.100 -0.110 0.000 1.003 81 G HN 0.982 nan 8.290 nan 0.000 0.503 82 C N -0.986 118.283 119.300 -0.050 0.000 2.448 82 C HA 0.486 4.981 4.460 0.058 0.000 0.280 82 C C 2.739 177.690 174.990 -0.065 0.000 1.398 82 C CA 0.717 59.719 59.018 -0.027 0.000 1.774 82 C CB -1.212 26.601 27.740 0.120 0.000 1.888 82 C HN 2.465 nan 8.230 nan 0.000 0.519 83 G N 1.696 110.454 108.800 -0.070 0.000 2.651 83 G HA2 -0.370 3.625 3.960 0.058 0.000 0.315 83 G HA3 -0.370 3.625 3.960 0.058 0.000 0.315 83 G C 1.011 175.839 174.900 -0.121 0.000 1.258 83 G CA 0.891 45.946 45.100 -0.075 0.000 1.002 83 G HN 0.577 nan 8.290 nan 0.000 0.551 84 R N 1.426 121.870 120.500 -0.094 0.000 2.120 84 R HA 0.222 4.597 4.340 0.058 0.000 0.234 84 R C 2.104 178.333 176.300 -0.119 0.000 1.123 84 R CA 1.593 57.631 56.100 -0.103 0.000 0.975 84 R CB -0.327 29.959 30.300 -0.024 0.000 0.866 84 R HN 2.060 nan 8.270 nan 0.000 0.446 85 G N -1.184 107.607 108.800 -0.015 0.000 2.148 85 G HA2 -0.167 3.828 3.960 0.058 0.000 0.157 85 G HA3 -0.167 3.828 3.960 0.058 0.000 0.157 85 G C 0.738 175.824 174.900 0.311 0.000 1.012 85 G CA -0.090 45.091 45.100 0.135 0.000 0.677 85 G HN 0.433 nan 8.290 nan 0.000 0.506 86 G N -0.060 108.897 108.800 0.262 0.000 2.469 86 G HA2 -0.160 3.835 3.960 0.058 0.000 0.219 86 G HA3 -0.160 3.835 3.960 0.058 0.000 0.219 86 G C 1.423 176.592 174.900 0.448 0.000 1.150 86 G CA 1.753 47.051 45.100 0.330 0.000 0.763 86 G HN 0.450 nan 8.290 nan 0.000 0.561 87 W N 1.020 122.381 121.300 0.102 0.000 2.476 87 W HA 0.203 4.897 4.660 0.058 0.000 0.281 87 W C 2.926 179.509 176.519 0.106 0.000 1.230 87 W CA 0.596 57.992 57.345 0.084 0.000 1.287 87 W CB -0.788 28.691 29.460 0.032 0.000 1.108 87 W HN 0.150 nan 8.180 nan 0.000 0.567 88 S N -0.722 115.158 115.700 0.300 0.000 2.355 88 S HA -0.198 4.307 4.470 0.058 0.000 0.222 88 S C 1.648 176.261 174.600 0.021 0.000 1.031 88 S CA 1.366 59.611 58.200 0.075 0.000 0.993 88 S CB -0.783 62.400 63.200 -0.029 0.000 0.859 88 S HN 0.273 nan 8.310 nan 0.000 0.453 89 Y N -0.342 120.096 120.300 0.230 0.000 2.242 89 Y HA -0.168 4.417 4.550 0.058 0.000 0.291 89 Y C 2.314 178.284 175.900 0.117 0.000 1.137 89 Y CA 1.396 59.598 58.100 0.170 0.000 1.181 89 Y CB -0.397 38.181 38.460 0.196 0.000 0.989 89 Y HN 0.311 nan 8.280 nan 0.000 0.527 90 Y N 0.425 120.841 120.300 0.193 0.000 2.097 90 Y HA -0.324 4.258 4.550 0.054 0.000 0.282 90 Y C 2.454 178.349 175.900 -0.007 0.000 1.152 90 Y CA 1.375 59.515 58.100 0.066 0.000 1.136 90 Y CB -0.717 37.738 38.460 -0.007 0.000 0.975 90 Y HN 0.053 nan 8.280 nan 0.000 0.498 91 A N 0.677 123.521 122.820 0.041 0.000 1.908 91 A HA -0.195 4.160 4.320 0.058 0.000 0.218 91 A C 2.403 179.899 177.584 -0.146 0.000 1.181 91 A CA 2.155 54.133 52.037 -0.098 0.000 0.627 91 A CB -1.627 17.357 19.000 -0.026 0.000 0.818 91 A HN 0.660 nan 8.150 nan 0.000 0.445 92 A N -0.546 122.228 122.820 -0.076 0.000 2.024 92 A HA 0.196 4.551 4.320 0.058 0.000 0.220 92 A C 2.211 179.750 177.584 -0.075 0.000 1.164 92 A CA 1.818 53.815 52.037 -0.066 0.000 0.643 92 A CB -0.684 18.312 19.000 -0.006 0.000 0.806 92 A HN 1.133 nan 8.150 nan 0.000 0.451 93 A N -1.327 121.426 122.820 -0.113 0.000 2.251 93 A HA 0.204 4.558 4.320 0.058 0.000 0.209 93 A C 0.722 178.203 177.584 -0.173 0.000 1.187 93 A CA 0.038 52.002 52.037 -0.122 0.000 0.823 93 A CB -0.016 18.910 19.000 -0.123 0.000 0.846 93 A HN 0.430 nan 8.150 nan 0.000 0.486 94 Q N 0.220 119.892 119.800 -0.213 0.000 2.243 94 Q HA 0.270 4.645 4.340 0.058 0.000 0.252 94 Q C 0.359 176.298 176.000 -0.102 0.000 0.909 94 Q CA -0.151 55.544 55.803 -0.181 0.000 0.922 94 Q CB 1.237 29.822 28.738 -0.254 0.000 1.215 94 Q HN 0.413 nan 8.270 nan 0.000 0.427 95 K N 1.318 121.682 120.400 -0.060 0.000 2.074 95 K HA -0.177 4.177 4.320 0.058 0.000 0.209 95 K C 0.861 177.434 176.600 -0.044 0.000 1.048 95 K CA 1.328 57.588 56.287 -0.044 0.000 0.926 95 K CB 0.348 32.832 32.500 -0.026 0.000 0.713 95 K HN 0.440 nan 8.250 nan 0.000 0.444 96 E N 0.394 120.570 120.200 -0.040 0.000 2.474 96 E HA 0.047 4.432 4.350 0.058 0.000 0.195 96 E C -0.123 176.447 176.600 -0.050 0.000 1.039 96 E CA 0.091 56.469 56.400 -0.037 0.000 0.881 96 E CB 0.316 30.004 29.700 -0.020 0.000 0.970 96 E HN -0.017 nan 8.360 nan 0.000 0.486 97 V N 1.799 121.672 119.914 -0.069 0.000 2.546 97 V HA 0.137 4.292 4.120 0.058 0.000 0.284 97 V C 1.292 177.341 176.094 -0.075 0.000 1.050 97 V CA 0.242 62.495 62.300 -0.078 0.000 0.981 97 V CB 1.334 33.096 31.823 -0.103 0.000 0.990 97 V HN 0.109 nan 8.190 nan 0.000 0.474 98 M N 2.578 122.136 119.600 -0.071 0.000 2.653 98 M HA 0.200 4.714 4.480 0.058 0.000 0.259 98 M C 0.371 176.619 176.300 -0.087 0.000 1.244 98 M CA 0.336 55.592 55.300 -0.073 0.000 1.163 98 M CB 0.813 33.378 32.600 -0.058 0.000 1.309 98 M HN 0.740 nan 8.290 nan 0.000 0.509 99 S N -0.433 115.213 115.700 -0.090 0.000 2.547 99 S HA 0.706 5.211 4.470 0.058 0.000 0.270 99 S C -0.974 173.553 174.600 -0.122 0.000 1.150 99 S CA -0.926 57.208 58.200 -0.109 0.000 0.850 99 S CB 2.364 65.507 63.200 -0.096 0.000 1.118 99 S HN -0.069 nan 8.310 nan 0.000 0.461 100 V N 1.556 121.369 119.914 -0.168 0.000 2.638 100 V HA 0.761 4.916 4.120 0.058 0.000 0.306 100 V C -0.821 175.098 176.094 -0.291 0.000 1.052 100 V CA -0.586 61.591 62.300 -0.205 0.000 0.885 100 V CB 1.874 33.562 31.823 -0.225 0.000 0.999 100 V HN 0.982 nan 8.190 nan 0.000 0.424 101 K N 2.938 123.169 120.400 -0.281 0.000 2.502 101 K HA 0.722 5.076 4.320 0.058 0.000 0.254 101 K C -0.161 176.159 176.600 -0.467 0.000 0.947 101 K CA -0.101 55.942 56.287 -0.406 0.000 0.834 101 K CB 1.608 33.907 32.500 -0.334 0.000 1.112 101 K HN 0.883 nan 8.250 nan 0.000 0.427 102 G N 3.513 112.008 108.800 -0.509 0.000 2.372 102 G HA2 0.484 4.479 3.960 0.058 0.000 0.323 102 G HA3 0.484 4.479 3.960 0.058 0.000 0.323 102 G C -1.394 173.358 174.900 -0.246 0.000 1.152 102 G CA -0.362 44.597 45.100 -0.234 0.000 0.906 102 G HN 0.511 nan 8.290 nan 0.000 0.460 103 Y N 0.503 120.820 120.300 0.028 0.000 2.409 103 Y HA 0.689 5.274 4.550 0.059 0.000 0.343 103 Y C 0.573 176.454 175.900 -0.031 0.000 0.973 103 Y CA -0.636 57.468 58.100 0.008 0.000 1.064 103 Y CB 3.216 41.652 38.460 -0.040 0.000 1.207 103 Y HN 0.609 nan 8.280 nan 0.000 0.452 104 T N 2.521 117.164 114.554 0.148 0.000 2.840 104 T HA 0.311 4.696 4.350 0.058 0.000 0.317 104 T C 0.418 175.113 174.700 -0.007 0.000 1.401 104 T CA -0.525 61.591 62.100 0.027 0.000 1.028 104 T CB 1.059 69.929 68.868 0.003 0.000 1.317 104 T HN 0.664 nan 8.240 nan 0.000 0.495 105 L N 2.374 123.550 121.223 -0.078 0.000 1.961 105 L HA 0.144 4.519 4.340 0.058 0.000 0.210 105 L C 2.247 179.066 176.870 -0.085 0.000 1.072 105 L CA 1.575 56.332 54.840 -0.138 0.000 0.749 105 L CB -0.695 41.166 42.059 -0.329 0.000 0.889 105 L HN 1.090 nan 8.230 nan 0.000 0.432 106 G N 0.423 109.195 108.800 -0.047 0.000 2.179 106 G HA2 -0.294 3.701 3.960 0.058 0.000 0.257 106 G HA3 -0.294 3.701 3.960 0.058 0.000 0.257 106 G C 0.355 175.251 174.900 -0.006 0.000 1.010 106 G CA 0.632 45.731 45.100 -0.002 0.000 0.736 106 G HN 0.500 nan 8.290 nan 0.000 0.513 107 I N -3.073 117.464 120.570 -0.055 0.000 3.276 107 I HA 0.622 4.827 4.170 0.058 0.000 0.306 107 I C 0.857 177.011 176.117 0.061 0.000 1.060 107 I CA -1.052 60.224 61.300 -0.039 0.000 1.133 107 I CB 0.528 38.453 38.000 -0.126 0.000 1.473 107 I HN 0.114 nan 8.210 nan 0.000 0.649 108 E N 1.091 121.327 120.200 0.060 0.000 2.606 108 E HA 0.100 4.485 4.350 0.058 0.000 0.248 108 E C 0.897 177.585 176.600 0.147 0.000 1.005 108 E CA 1.063 57.510 56.400 0.079 0.000 0.946 108 E CB -0.154 29.577 29.700 0.052 0.000 0.928 108 E HN 1.000 nan 8.360 nan 0.000 0.494 109 G N 4.195 113.052 108.800 0.096 0.000 2.159 109 G HA2 -0.253 3.742 3.960 0.058 0.000 0.256 109 G HA3 -0.253 3.742 3.960 0.058 0.000 0.256 109 G C -0.158 174.725 174.900 -0.029 0.000 0.977 109 G CA 0.215 45.339 45.100 0.039 0.000 0.652 109 G HN 0.745 nan 8.290 nan 0.000 0.531 110 H N 0.446 119.506 119.070 -0.017 0.000 2.524 110 H HA 0.332 4.922 4.556 0.058 0.000 0.353 110 H C -0.201 175.108 175.328 -0.031 0.000 1.136 110 H CA -0.899 55.134 56.048 -0.026 0.000 1.193 110 H CB 1.350 31.094 29.762 -0.031 0.000 1.558 110 H HN 0.201 nan 8.280 nan 0.000 0.515 111 E N 2.414 122.642 120.200 0.047 0.000 2.414 111 E HA 0.031 4.416 4.350 0.058 0.000 0.263 111 E C -0.111 176.486 176.600 -0.005 0.000 1.000 111 E CA 0.356 56.758 56.400 0.004 0.000 0.914 111 E CB 1.159 30.844 29.700 -0.025 0.000 0.948 111 E HN 0.415 nan 8.360 nan 0.000 0.444 112 K N 3.028 123.411 120.400 -0.028 0.000 2.118 112 K HA 0.356 4.711 4.320 0.058 0.000 0.254 112 K C -2.371 174.150 176.600 -0.131 0.000 0.961 112 K CA -1.967 54.285 56.287 -0.058 0.000 0.876 112 K CB 0.859 33.339 32.500 -0.034 0.000 1.077 112 K HN 0.144 nan 8.250 nan 0.000 0.440 113 P HA -0.010 nan 4.420 nan 0.000 0.262 113 P C -0.683 176.443 177.300 -0.291 0.000 1.182 113 P CA 0.517 63.309 63.100 -0.514 0.000 0.761 113 P CB 0.320 31.495 31.700 -0.875 0.000 0.795 114 I N 2.973 123.423 120.570 -0.200 0.000 2.359 114 I HA 0.183 4.388 4.170 0.058 0.000 0.294 114 I C 0.852 177.052 176.117 0.139 0.000 0.987 114 I CA -0.885 60.410 61.300 -0.009 0.000 1.225 114 I CB 0.776 38.781 38.000 0.008 0.000 1.366 114 I HN 0.430 nan 8.210 nan 0.000 0.466 115 H N 6.956 126.065 119.070 0.064 0.000 2.929 115 H HA 0.417 5.008 4.556 0.060 0.000 0.317 115 H C -0.792 174.523 175.328 -0.022 0.000 1.031 115 H CA 0.321 56.437 56.048 0.114 0.000 1.466 115 H CB 0.702 30.489 29.762 0.043 0.000 1.482 115 H HN 0.496 nan 8.280 nan 0.000 0.561 116 M N 2.897 122.122 119.600 -0.625 0.000 2.683 116 M HA 0.276 4.791 4.480 0.058 0.000 0.274 116 M C -1.180 174.629 176.300 -0.817 0.000 1.272 116 M CA -0.241 54.558 55.300 -0.835 0.000 0.833 116 M CB 2.318 34.420 32.600 -0.831 0.000 1.708 116 M HN 0.765 nan 8.290 nan 0.000 0.463 117 Q N 0.731 120.129 119.800 -0.671 0.000 2.158 117 Q HA 0.270 4.645 4.340 0.058 0.000 0.306 117 Q C -0.578 175.350 176.000 -0.121 0.000 0.878 117 Q CA -0.323 55.090 55.803 -0.649 0.000 1.136 117 Q CB 0.442 28.653 28.738 -0.879 0.000 1.253 117 Q HN 0.886 nan 8.270 nan 0.000 0.441 118 T N -1.682 112.821 114.554 -0.086 0.000 2.802 118 T HA 0.197 4.582 4.350 0.058 0.000 0.305 118 T C 0.357 175.204 174.700 0.245 0.000 1.053 118 T CA -0.779 61.353 62.100 0.054 0.000 1.058 118 T CB 0.928 69.794 68.868 -0.003 0.000 0.988 118 T HN 0.170 nan 8.240 nan 0.000 0.539 119 L N 1.983 123.303 121.223 0.161 0.000 2.601 119 L HA 0.363 4.738 4.340 0.058 0.000 0.277 119 L C 1.379 178.314 176.870 0.108 0.000 1.219 119 L CA 1.999 56.917 54.840 0.130 0.000 0.915 119 L CB -0.711 41.379 42.059 0.050 0.000 1.160 119 L HN 1.193 nan 8.230 nan 0.000 0.494 120 G N 4.184 113.001 108.800 0.029 0.000 2.141 120 G HA2 -0.289 3.706 3.960 0.058 0.000 0.242 120 G HA3 -0.289 3.706 3.960 0.058 0.000 0.242 120 G C 0.709 175.599 174.900 -0.016 0.000 0.982 120 G CA 0.521 45.584 45.100 -0.062 0.000 0.662 120 G HN 1.026 nan 8.290 nan 0.000 0.527 121 W N 1.639 123.001 121.300 0.103 0.000 2.350 121 W HA -0.225 4.469 4.660 0.056 0.000 0.289 121 W C 1.572 178.146 176.519 0.093 0.000 1.215 121 W CA 1.345 58.802 57.345 0.187 0.000 1.236 121 W CB -1.179 28.418 29.460 0.227 0.000 1.130 121 W HN 0.639 nan 8.180 nan 0.000 0.541 122 N N 2.733 120.984 118.700 -0.748 0.000 2.364 122 N HA -0.193 4.582 4.740 0.058 0.000 0.183 122 N C 1.732 177.053 175.510 -0.315 0.000 1.022 122 N CA 2.101 54.735 53.050 -0.694 0.000 0.883 122 N CB -0.904 37.007 38.487 -0.961 0.000 0.965 122 N HN 0.445 nan 8.380 nan 0.000 0.438 123 I N -2.871 117.556 120.570 -0.237 0.000 3.875 123 I HA 0.334 4.539 4.170 0.058 0.000 0.329 123 I C -0.597 175.410 176.117 -0.183 0.000 1.295 123 I CA -0.563 60.627 61.300 -0.184 0.000 1.129 123 I CB 0.267 38.169 38.000 -0.164 0.000 1.008 123 I HN -0.141 nan 8.210 nan 0.000 0.413 124 V N 2.247 122.050 119.914 -0.186 0.000 2.427 124 V HA 0.415 4.569 4.120 0.058 0.000 0.286 124 V C -0.036 175.837 176.094 -0.368 0.000 1.034 124 V CA -0.466 61.624 62.300 -0.351 0.000 0.893 124 V CB 1.435 32.968 31.823 -0.482 0.000 0.982 124 V HN 0.241 nan 8.190 nan 0.000 0.452 125 K N 4.250 124.368 120.400 -0.471 0.000 2.345 125 K HA 0.629 4.984 4.320 0.058 0.000 0.255 125 K C -1.569 174.726 176.600 -0.508 0.000 0.934 125 K CA -0.463 55.617 56.287 -0.346 0.000 0.801 125 K CB 2.166 34.545 32.500 -0.201 0.000 1.137 125 K HN 0.408 nan 8.250 nan 0.000 0.424 126 F N 1.543 121.437 119.950 -0.094 0.000 2.492 126 F HA 0.456 5.017 4.527 0.057 0.000 0.327 126 F C 0.110 175.875 175.800 -0.059 0.000 1.079 126 F CA -0.683 57.252 58.000 -0.110 0.000 0.967 126 F CB 1.698 40.667 39.000 -0.051 0.000 1.169 126 F HN 0.131 nan 8.300 nan 0.000 0.472 127 K N 2.559 123.063 120.400 0.175 0.000 2.613 127 K HA 0.228 4.583 4.320 0.058 0.000 0.248 127 K C -1.161 175.571 176.600 0.221 0.000 0.959 127 K CA -0.847 55.565 56.287 0.208 0.000 0.855 127 K CB 1.660 34.339 32.500 0.298 0.000 1.143 127 K HN 0.682 nan 8.250 nan 0.000 0.437 128 D N 2.174 122.658 120.400 0.140 0.000 2.507 128 D HA 0.162 4.837 4.640 0.058 0.000 0.280 128 D C -0.160 176.183 176.300 0.072 0.000 1.219 128 D CA -0.263 53.789 54.000 0.087 0.000 1.085 128 D CB 0.521 41.342 40.800 0.036 0.000 1.134 128 D HN 0.230 nan 8.370 nan 0.000 0.583 129 K N -1.310 119.105 120.400 0.025 0.000 3.012 129 K HA -0.118 4.236 4.320 0.058 0.000 0.259 129 K C -0.730 175.875 176.600 0.009 0.000 0.989 129 K CA 0.471 56.760 56.287 0.004 0.000 0.728 129 K CB -2.506 30.001 32.500 0.011 0.000 1.260 129 K HN 0.404 nan 8.250 nan 0.000 0.480 130 S N 1.286 116.995 115.700 0.014 0.000 2.640 130 S HA 0.219 4.723 4.470 0.058 0.000 0.320 130 S C -0.134 174.432 174.600 -0.057 0.000 1.097 130 S CA -0.883 57.318 58.200 0.002 0.000 1.092 130 S CB 1.409 64.657 63.200 0.080 0.000 0.988 130 S HN 0.262 nan 8.310 nan 0.000 0.470 131 N N 2.974 121.631 118.700 -0.072 0.000 2.415 131 N HA 0.082 4.856 4.740 0.058 0.000 0.246 131 N C 1.171 176.636 175.510 -0.074 0.000 1.078 131 N CA -0.532 52.448 53.050 -0.116 0.000 0.942 131 N CB 1.115 39.561 38.487 -0.069 0.000 1.140 131 N HN 0.462 nan 8.380 nan 0.000 0.501 132 V N 2.532 122.351 119.914 -0.158 0.000 2.759 132 V HA -0.058 4.097 4.120 0.058 0.000 0.256 132 V C 1.583 177.880 176.094 0.340 0.000 1.080 132 V CA 1.232 63.550 62.300 0.030 0.000 1.101 132 V CB -1.191 30.526 31.823 -0.177 0.000 0.698 132 V HN 0.518 nan 8.190 nan 0.000 0.477 133 F N 2.163 122.213 119.950 0.166 0.000 2.325 133 F HA -0.039 4.523 4.527 0.058 0.000 0.299 133 F C 2.554 178.421 175.800 0.113 0.000 1.090 133 F CA 1.105 59.197 58.000 0.152 0.000 1.392 133 F CB -0.144 38.907 39.000 0.084 0.000 1.053 133 F HN 0.430 nan 8.300 nan 0.000 0.521 134 T N -2.963 111.738 114.554 0.244 0.000 2.959 134 T HA 0.194 4.579 4.350 0.058 0.000 0.254 134 T C 0.683 175.413 174.700 0.050 0.000 1.003 134 T CA -0.415 61.757 62.100 0.121 0.000 0.950 134 T CB -0.221 68.698 68.868 0.086 0.000 1.090 134 T HN 0.111 nan 8.240 nan 0.000 0.503 135 M N 1.278 120.912 119.600 0.057 0.000 2.198 135 M HA 0.542 5.057 4.480 0.058 0.000 0.315 135 M C -2.677 173.548 176.300 -0.125 0.000 1.134 135 M CA -1.784 53.503 55.300 -0.022 0.000 1.171 135 M CB -0.434 32.144 32.600 -0.035 0.000 1.413 135 M HN -0.265 nan 8.290 nan 0.000 0.467 136 P HA 0.145 nan 4.420 nan 0.000 0.269 136 P C -0.494 176.474 177.300 -0.553 0.000 1.209 136 P CA -0.183 62.755 63.100 -0.271 0.000 0.776 136 P CB 0.509 32.111 31.700 -0.163 0.000 0.876 137 T N -0.831 113.267 114.554 -0.759 0.000 2.824 137 T HA 0.553 4.938 4.350 0.058 0.000 0.277 137 T C -0.171 174.261 174.700 -0.447 0.000 0.975 137 T CA -0.633 60.730 62.100 -1.228 0.000 0.966 137 T CB 0.809 69.099 68.868 -0.963 0.000 1.054 137 T HN 0.619 nan 8.240 nan 0.000 0.533 138 E N -0.734 119.335 120.200 -0.220 0.000 2.412 138 E HA 0.509 4.894 4.350 0.058 0.000 0.279 138 E C -3.242 173.117 176.600 -0.401 0.000 0.984 138 E CA -2.581 53.768 56.400 -0.085 0.000 0.788 138 E CB 1.175 30.926 29.700 0.084 0.000 1.277 138 E HN 0.348 nan 8.360 nan 0.000 0.455 139 P HA 0.049 nan 4.420 nan 0.000 0.268 139 P C -0.698 176.458 177.300 -0.240 0.000 1.208 139 P CA -0.020 62.640 63.100 -0.733 0.000 0.777 139 P CB 0.656 32.178 31.700 -0.298 0.000 0.875 140 S N -0.450 115.169 115.700 -0.134 0.000 2.537 140 S HA 0.334 4.838 4.470 0.058 0.000 0.270 140 S C 0.113 174.733 174.600 0.034 0.000 1.142 140 S CA -0.715 57.486 58.200 0.001 0.000 0.870 140 S CB 1.469 64.714 63.200 0.075 0.000 1.112 140 S HN 0.301 nan 8.310 nan 0.000 0.466 141 D N 1.524 121.944 120.400 0.033 0.000 2.213 141 D HA 0.083 4.758 4.640 0.058 0.000 0.205 141 D C -0.052 176.290 176.300 0.070 0.000 0.961 141 D CA 1.141 55.169 54.000 0.047 0.000 0.853 141 D CB 0.195 41.008 40.800 0.022 0.000 0.967 141 D HN 0.620 nan 8.370 nan 0.000 0.496 142 T N 1.433 116.027 114.554 0.066 0.000 2.890 142 T HA 0.379 4.764 4.350 0.058 0.000 0.295 142 T C -0.785 173.987 174.700 0.119 0.000 0.993 142 T CA -0.576 61.573 62.100 0.081 0.000 0.979 142 T CB 2.004 70.885 68.868 0.022 0.000 0.967 142 T HN -0.135 nan 8.240 nan 0.000 0.441 143 L N 5.457 126.803 121.223 0.205 0.000 2.298 143 L HA 0.673 5.048 4.340 0.058 0.000 0.284 143 L C -1.375 175.658 176.870 0.272 0.000 1.013 143 L CA -0.562 54.422 54.840 0.240 0.000 0.824 143 L CB 0.529 42.783 42.059 0.324 0.000 1.221 143 L HN 0.579 nan 8.230 nan 0.000 0.418 144 L N 5.087 126.444 121.223 0.224 0.000 2.346 144 L HA 0.663 5.038 4.340 0.058 0.000 0.276 144 L C -0.807 176.213 176.870 0.249 0.000 1.006 144 L CA -0.655 54.375 54.840 0.317 0.000 0.817 144 L CB 1.942 44.251 42.059 0.417 0.000 1.272 144 L HN 0.690 nan 8.230 nan 0.000 0.421 145 C N 1.660 121.132 119.300 0.287 0.000 2.620 145 C HA 0.339 4.834 4.460 0.058 0.000 0.356 145 C C -0.036 174.985 174.990 0.052 0.000 1.082 145 C CA -0.529 58.560 59.018 0.118 0.000 1.293 145 C CB 0.832 28.640 27.740 0.114 0.000 1.836 145 C HN 0.918 nan 8.230 nan 0.000 0.453 146 D N 4.356 124.624 120.400 -0.221 0.000 2.587 146 D HA 0.349 5.024 4.640 0.058 0.000 0.233 146 D C 0.303 176.502 176.300 -0.167 0.000 1.213 146 D CA 0.066 53.855 54.000 -0.351 0.000 0.827 146 D CB -0.153 39.952 40.800 -1.158 0.000 1.006 146 D HN 0.678 nan 8.370 nan 0.000 0.490 147 I N -0.150 120.384 120.570 -0.058 0.000 2.428 147 I HA 0.600 4.805 4.170 0.058 0.000 0.296 147 I C 0.646 176.781 176.117 0.031 0.000 0.985 147 I CA -0.574 60.723 61.300 -0.004 0.000 1.260 147 I CB 1.983 40.018 38.000 0.058 0.000 1.389 147 I HN 0.124 nan 8.210 nan 0.000 0.484 148 G N 4.517 113.341 108.800 0.041 0.000 2.225 148 G HA2 -0.015 3.980 3.960 0.058 0.000 0.184 148 G HA3 -0.015 3.980 3.960 0.058 0.000 0.184 148 G C -1.094 173.829 174.900 0.038 0.000 2.549 148 G CA -0.810 44.313 45.100 0.039 0.000 0.925 148 G HN 0.675 nan 8.290 nan 0.000 0.550 149 E N 2.078 122.311 120.200 0.055 0.000 2.152 149 E HA 0.524 4.909 4.350 0.058 0.000 0.285 149 E C 0.761 177.394 176.600 0.054 0.000 1.043 149 E CA -0.446 55.981 56.400 0.045 0.000 0.839 149 E CB 0.611 30.339 29.700 0.048 0.000 1.069 149 E HN 0.332 nan 8.360 nan 0.000 0.399 150 S N 2.373 118.111 115.700 0.064 0.000 2.569 150 S HA 0.130 4.635 4.470 0.058 0.000 0.274 150 S C -0.184 174.458 174.600 0.069 0.000 1.353 150 S CA -0.145 58.108 58.200 0.088 0.000 1.023 150 S CB 1.100 64.370 63.200 0.116 0.000 0.876 150 S HN 0.525 nan 8.310 nan 0.000 0.540 151 S N -0.164 115.584 115.700 0.079 0.000 2.537 151 S HA 0.373 4.878 4.470 0.058 0.000 0.270 151 S C 0.840 175.477 174.600 0.063 0.000 1.142 151 S CA -0.188 58.047 58.200 0.057 0.000 0.870 151 S CB 1.197 64.426 63.200 0.047 0.000 1.112 151 S HN 0.727 nan 8.310 nan 0.000 0.466 152 S N 2.521 118.243 115.700 0.036 0.000 2.447 152 S HA 0.001 4.505 4.470 0.058 0.000 0.233 152 S C 0.657 175.281 174.600 0.039 0.000 1.006 152 S CA 0.473 58.689 58.200 0.026 0.000 0.957 152 S CB -0.506 62.694 63.200 -0.001 0.000 0.773 152 S HN 0.652 nan 8.310 nan 0.000 0.507 153 N N 2.822 121.548 118.700 0.043 0.000 2.406 153 N HA 0.286 5.061 4.740 0.058 0.000 0.251 153 N C -2.239 173.316 175.510 0.076 0.000 1.069 153 N CA -2.068 51.011 53.050 0.048 0.000 0.947 153 N CB 1.569 40.073 38.487 0.028 0.000 1.111 153 N HN 0.002 nan 8.380 nan 0.000 0.497 154 P HA -0.088 nan 4.420 nan 0.000 0.218 154 P C 1.456 178.818 177.300 0.102 0.000 1.149 154 P CA 0.558 63.788 63.100 0.216 0.000 0.817 154 P CB 0.463 32.345 31.700 0.303 0.000 0.785 155 L N -1.220 120.021 121.223 0.030 0.000 2.156 155 L HA -0.065 4.310 4.340 0.058 0.000 0.208 155 L C 2.369 179.176 176.870 -0.106 0.000 1.095 155 L CA 1.389 56.180 54.840 -0.082 0.000 0.770 155 L CB -1.731 40.310 42.059 -0.030 0.000 0.914 155 L HN -0.085 nan 8.230 nan 0.000 0.439 156 V N -0.066 119.823 119.914 -0.042 0.000 2.343 156 V HA -0.255 3.900 4.120 0.058 0.000 0.247 156 V C 2.470 178.536 176.094 -0.047 0.000 1.051 156 V CA 1.437 63.718 62.300 -0.032 0.000 1.036 156 V CB -0.419 31.406 31.823 0.002 0.000 0.654 156 V HN 0.457 nan 8.190 nan 0.000 0.451 157 E N -0.120 120.062 120.200 -0.030 0.000 2.077 157 E HA -0.259 4.126 4.350 0.058 0.000 0.193 157 E C 2.429 178.940 176.600 -0.149 0.000 0.989 157 E CA 1.260 57.642 56.400 -0.029 0.000 0.800 157 E CB -0.249 29.494 29.700 0.072 0.000 0.746 157 E HN 0.459 nan 8.360 nan 0.000 0.452 158 R N 1.102 121.379 120.500 -0.372 0.000 2.094 158 R HA -0.205 4.170 4.340 0.058 0.000 0.239 158 R C 1.563 177.699 176.300 -0.273 0.000 1.137 158 R CA 2.132 57.891 56.100 -0.569 0.000 0.943 158 R CB -0.125 29.603 30.300 -0.952 0.000 0.850 158 R HN 0.078 nan 8.270 nan 0.000 0.433 159 D N -0.152 120.128 120.400 -0.200 0.000 2.144 159 D HA -0.124 4.551 4.640 0.058 0.000 0.199 159 D C 2.132 178.368 176.300 -0.106 0.000 0.984 159 D CA 1.142 55.063 54.000 -0.131 0.000 0.834 159 D CB -0.166 40.577 40.800 -0.096 0.000 0.955 159 D HN 0.294 nan 8.370 nan 0.000 0.465 160 R N 0.027 120.481 120.500 -0.078 0.000 2.081 160 R HA -0.053 4.321 4.340 0.058 0.000 0.235 160 R C 2.303 178.575 176.300 -0.046 0.000 1.131 160 R CA 1.476 57.554 56.100 -0.037 0.000 0.960 160 R CB -0.451 29.856 30.300 0.012 0.000 0.856 160 R HN 0.142 nan 8.270 nan 0.000 0.436 161 T N 1.196 115.710 114.554 -0.067 0.000 2.684 161 T HA -0.163 4.222 4.350 0.058 0.000 0.267 161 T C 1.853 176.508 174.700 -0.075 0.000 1.036 161 T CA 1.288 63.347 62.100 -0.069 0.000 1.148 161 T CB -0.070 68.741 68.868 -0.095 0.000 0.863 161 T HN 0.087 nan 8.240 nan 0.000 0.436 162 M N 0.945 120.486 119.600 -0.099 0.000 2.108 162 M HA -0.032 4.483 4.480 0.058 0.000 0.261 162 M C 2.302 178.539 176.300 -0.105 0.000 1.066 162 M CA 1.488 56.733 55.300 -0.091 0.000 1.107 162 M CB -0.982 31.559 32.600 -0.098 0.000 1.356 162 M HN 0.110 nan 8.290 nan 0.000 0.406 163 K N 0.497 120.799 120.400 -0.165 0.000 2.057 163 K HA -0.057 4.298 4.320 0.058 0.000 0.207 163 K C 1.805 178.209 176.600 -0.327 0.000 1.049 163 K CA 1.122 57.221 56.287 -0.314 0.000 0.931 163 K CB -0.469 31.760 32.500 -0.452 0.000 0.714 163 K HN 0.124 nan 8.250 nan 0.000 0.440 164 V N 1.034 120.863 119.914 -0.142 0.000 2.343 164 V HA -0.236 3.919 4.120 0.058 0.000 0.247 164 V C 2.274 178.437 176.094 0.115 0.000 1.051 164 V CA 1.819 64.155 62.300 0.060 0.000 1.036 164 V CB -0.409 31.481 31.823 0.113 0.000 0.654 164 V HN 0.283 nan 8.190 nan 0.000 0.451 165 L N -0.501 120.763 121.223 0.069 0.000 2.056 165 L HA -0.171 4.204 4.340 0.058 0.000 0.207 165 L C 2.555 179.538 176.870 0.187 0.000 1.078 165 L CA 1.591 56.515 54.840 0.140 0.000 0.749 165 L CB -0.624 41.464 42.059 0.048 0.000 0.901 165 L HN 0.372 nan 8.230 nan 0.000 0.433 166 E N 0.095 120.336 120.200 0.069 0.000 2.077 166 E HA -0.254 4.131 4.350 0.058 0.000 0.193 166 E C 1.850 178.503 176.600 0.088 0.000 0.989 166 E CA 1.544 57.972 56.400 0.048 0.000 0.800 166 E CB -0.153 29.527 29.700 -0.033 0.000 0.746 166 E HN 0.393 nan 8.360 nan 0.000 0.452 167 N N 0.239 119.003 118.700 0.105 0.000 2.188 167 N HA -0.180 4.594 4.740 0.058 0.000 0.184 167 N C 1.569 177.303 175.510 0.372 0.000 1.018 167 N CA 0.737 53.939 53.050 0.254 0.000 0.858 167 N CB -0.181 38.522 38.487 0.359 0.000 0.989 167 N HN 0.113 nan 8.380 nan 0.000 0.426 168 F N 1.617 121.679 119.950 0.188 0.000 2.091 168 F HA -0.162 4.401 4.527 0.059 0.000 0.299 168 F C 2.214 178.083 175.800 0.116 0.000 1.103 168 F CA 1.846 59.938 58.000 0.153 0.000 1.228 168 F CB -0.699 38.361 39.000 0.100 0.000 0.984 168 F HN 0.174 nan 8.300 nan 0.000 0.477 169 E N 0.020 120.112 120.200 -0.179 0.000 2.153 169 E HA -0.264 4.120 4.350 0.058 0.000 0.194 169 E C 2.499 178.987 176.600 -0.186 0.000 0.988 169 E CA 0.979 57.194 56.400 -0.308 0.000 0.811 169 E CB -0.243 29.460 29.700 0.004 0.000 0.746 169 E HN 0.450 nan 8.360 nan 0.000 0.466 170 R N -0.662 119.817 120.500 -0.035 0.000 2.096 170 R HA -0.156 4.219 4.340 0.058 0.000 0.235 170 R C 1.654 177.919 176.300 -0.058 0.000 1.127 170 R CA 1.668 57.746 56.100 -0.038 0.000 0.968 170 R CB -0.192 30.119 30.300 0.019 0.000 0.861 170 R HN 0.233 nan 8.270 nan 0.000 0.440 171 W N 1.135 122.385 121.300 -0.084 0.000 2.576 171 W HA 0.120 4.816 4.660 0.060 0.000 0.270 171 W C 0.613 177.141 176.519 0.016 0.000 1.255 171 W CA 0.173 57.524 57.345 0.010 0.000 1.314 171 W CB 0.224 29.725 29.460 0.069 0.000 1.101 171 W HN -0.123 nan 8.180 nan 0.000 0.595 172 K N 1.277 121.639 120.400 -0.065 0.000 2.436 172 K HA -0.015 4.340 4.320 0.058 0.000 0.282 172 K C -0.638 175.931 176.600 -0.052 0.000 1.044 172 K CA 0.186 56.346 56.287 -0.211 0.000 1.028 172 K CB 0.190 32.191 32.500 -0.833 0.000 0.919 172 K HN -0.067 nan 8.250 nan 0.000 0.474 173 H N 0.731 119.747 119.070 -0.090 0.000 2.570 173 H HA 0.047 4.638 4.556 0.058 0.000 0.342 173 H C 1.448 176.757 175.328 -0.032 0.000 1.245 173 H CA -0.336 55.684 56.048 -0.046 0.000 1.318 173 H CB 1.352 31.114 29.762 -0.000 0.000 1.694 173 H HN 0.353 nan 8.280 nan 0.000 0.592 174 V N -0.331 119.646 119.914 0.106 0.000 2.469 174 V HA -0.231 3.923 4.120 0.058 0.000 0.251 174 V C 1.485 177.643 176.094 0.108 0.000 1.064 174 V CA 2.032 64.386 62.300 0.091 0.000 1.066 174 V CB -0.504 31.364 31.823 0.075 0.000 0.667 174 V HN 0.851 nan 8.190 nan 0.000 0.461 175 N N 0.339 119.111 118.700 0.120 0.000 2.461 175 N HA -0.051 4.723 4.740 0.058 0.000 0.188 175 N C 0.538 176.110 175.510 0.104 0.000 1.134 175 N CA 0.818 53.927 53.050 0.098 0.000 0.878 175 N CB -0.619 37.914 38.487 0.076 0.000 0.972 175 N HN 0.552 nan 8.380 nan 0.000 0.456 176 T N 1.476 116.103 114.554 0.122 0.000 3.455 176 T HA 0.138 4.523 4.350 0.058 0.000 0.286 176 T C 0.714 175.539 174.700 0.209 0.000 1.157 176 T CA -0.182 62.008 62.100 0.148 0.000 1.090 176 T CB 0.381 69.330 68.868 0.135 0.000 1.112 176 T HN 0.260 nan 8.240 nan 0.000 0.779 177 E N 1.771 122.076 120.200 0.174 0.000 2.318 177 E HA 0.033 4.418 4.350 0.058 0.000 0.193 177 E C 0.467 177.141 176.600 0.124 0.000 0.998 177 E CA 0.325 56.828 56.400 0.171 0.000 0.859 177 E CB 0.341 30.100 29.700 0.099 0.000 0.812 177 E HN 0.490 nan 8.360 nan 0.000 0.492 178 N N 0.607 119.370 118.700 0.106 0.000 2.372 178 N HA 0.350 5.125 4.740 0.058 0.000 0.291 178 N C -0.886 174.692 175.510 0.113 0.000 1.024 178 N CA -0.258 52.770 53.050 -0.037 0.000 0.873 178 N CB 1.524 39.994 38.487 -0.029 0.000 1.206 178 N HN -0.067 nan 8.380 nan 0.000 0.486 179 F N -1.293 118.672 119.950 0.024 0.000 2.668 179 F HA 0.651 5.213 4.527 0.059 0.000 0.309 179 F C -1.032 174.736 175.800 -0.053 0.000 1.117 179 F CA -1.169 56.850 58.000 0.032 0.000 0.951 179 F CB 1.294 40.370 39.000 0.128 0.000 1.323 179 F HN 0.394 nan 8.300 nan 0.000 0.451 180 C N 2.947 122.384 119.300 0.228 0.000 2.727 180 C HA 0.815 5.310 4.460 0.058 0.000 0.369 180 C C -1.657 173.541 174.990 0.345 0.000 1.067 180 C CA -0.364 58.779 59.018 0.208 0.000 1.273 180 C CB 0.359 28.155 27.740 0.094 0.000 1.778 180 C HN 0.840 nan 8.230 nan 0.000 0.467 181 V N 6.230 126.317 119.914 0.289 0.000 2.483 181 V HA 0.444 4.599 4.120 0.058 0.000 0.297 181 V C 0.090 176.298 176.094 0.191 0.000 1.027 181 V CA -0.693 61.726 62.300 0.198 0.000 0.855 181 V CB 1.709 33.484 31.823 -0.081 0.000 0.995 181 V HN 0.832 nan 8.190 nan 0.000 0.424 182 K N 3.196 123.656 120.400 0.099 0.000 2.451 182 K HA 0.334 4.689 4.320 0.058 0.000 0.280 182 K C -0.819 175.656 176.600 -0.209 0.000 1.020 182 K CA -0.093 55.991 56.287 -0.339 0.000 1.008 182 K CB 0.861 33.221 32.500 -0.234 0.000 0.917 182 K HN 0.531 nan 8.250 nan 0.000 0.478 183 V N 7.670 127.412 119.914 -0.286 0.000 2.266 183 V HA 0.020 4.175 4.120 0.058 0.000 0.271 183 V C 1.019 177.018 176.094 -0.158 0.000 1.032 183 V CA -0.529 61.679 62.300 -0.154 0.000 0.806 183 V CB 0.683 32.445 31.823 -0.101 0.000 1.052 183 V HN 0.841 nan 8.190 nan 0.000 0.449 184 L N 4.805 125.962 121.223 -0.110 0.000 2.012 184 L HA 0.056 4.431 4.340 0.058 0.000 0.210 184 L C 1.370 178.220 176.870 -0.032 0.000 1.073 184 L CA 2.497 57.304 54.840 -0.055 0.000 0.748 184 L CB 0.029 42.081 42.059 -0.011 0.000 0.891 184 L HN 0.656 nan 8.230 nan 0.000 0.431 185 A N -0.820 121.940 122.820 -0.100 0.000 2.893 185 A HA 0.544 4.899 4.320 0.058 0.000 0.333 185 A C -1.967 175.372 177.584 -0.409 0.000 1.152 185 A CA -0.822 51.054 52.037 -0.269 0.000 0.782 185 A CB 0.057 18.950 19.000 -0.178 0.000 1.108 185 A HN 0.286 nan 8.150 nan 0.000 0.469 186 P HA -0.128 nan 4.420 nan 0.000 0.233 186 P C 0.727 177.893 177.300 -0.223 0.000 1.167 186 P CA 1.016 63.990 63.100 -0.211 0.000 0.770 186 P CB -0.238 31.413 31.700 -0.083 0.000 0.837 187 Y N -2.354 117.780 120.300 -0.276 0.000 2.523 187 Y HA 0.200 4.784 4.550 0.057 0.000 0.279 187 Y C 1.273 177.048 175.900 -0.208 0.000 1.139 187 Y CA -0.661 57.269 58.100 -0.284 0.000 1.296 187 Y CB -1.693 36.504 38.460 -0.438 0.000 1.045 187 Y HN -0.077 nan 8.280 nan 0.000 0.538 188 H N 3.038 121.946 119.070 -0.270 0.000 2.964 188 H HA 0.025 4.616 4.556 0.058 0.000 0.328 188 H C -1.621 173.675 175.328 -0.053 0.000 1.030 188 H CA -1.148 54.835 56.048 -0.109 0.000 1.445 188 H CB 1.056 30.711 29.762 -0.178 0.000 1.449 188 H HN 0.120 nan 8.280 nan 0.000 0.581 189 P HA -0.191 nan 4.420 nan 0.000 0.216 189 P C 1.014 178.334 177.300 0.033 0.000 1.154 189 P CA 1.303 64.436 63.100 0.055 0.000 0.865 189 P CB 0.377 32.110 31.700 0.055 0.000 0.789 190 D N -1.214 119.206 120.400 0.032 0.000 2.144 190 D HA -0.099 4.576 4.640 0.058 0.000 0.199 190 D C 1.972 178.260 176.300 -0.019 0.000 0.984 190 D CA 0.952 54.951 54.000 -0.003 0.000 0.834 190 D CB -0.713 40.072 40.800 -0.025 0.000 0.955 190 D HN 0.038 nan 8.370 nan 0.000 0.465 191 V N 1.508 121.412 119.914 -0.016 0.000 2.323 191 V HA -0.180 3.974 4.120 0.058 0.000 0.244 191 V C 2.529 178.595 176.094 -0.047 0.000 1.041 191 V CA 0.788 63.060 62.300 -0.045 0.000 1.025 191 V CB -0.212 31.575 31.823 -0.061 0.000 0.656 191 V HN 0.148 nan 8.190 nan 0.000 0.451 192 I N 0.588 121.143 120.570 -0.026 0.000 2.118 192 I HA -0.320 3.885 4.170 0.058 0.000 0.241 192 I C 2.613 178.717 176.117 -0.021 0.000 1.070 192 I CA 2.470 63.759 61.300 -0.018 0.000 1.327 192 I CB -1.075 36.929 38.000 0.007 0.000 1.034 192 I HN 0.526 nan 8.210 nan 0.000 0.405 193 E N 1.339 121.531 120.200 -0.014 0.000 2.085 193 E HA -0.295 4.090 4.350 0.058 0.000 0.194 193 E C 2.171 178.755 176.600 -0.027 0.000 0.994 193 E CA 1.849 58.241 56.400 -0.014 0.000 0.801 193 E CB -0.043 29.653 29.700 -0.007 0.000 0.743 193 E HN 0.211 nan 8.360 nan 0.000 0.453 194 K N 0.364 120.742 120.400 -0.037 0.000 2.057 194 K HA -0.083 4.272 4.320 0.058 0.000 0.207 194 K C 2.034 178.587 176.600 -0.077 0.000 1.049 194 K CA 1.388 57.649 56.287 -0.043 0.000 0.931 194 K CB -0.330 32.144 32.500 -0.043 0.000 0.714 194 K HN 0.230 nan 8.250 nan 0.000 0.440 195 L N 0.364 121.514 121.223 -0.120 0.000 2.046 195 L HA -0.169 4.206 4.340 0.058 0.000 0.208 195 L C 2.275 179.057 176.870 -0.147 0.000 1.077 195 L CA 1.543 56.248 54.840 -0.226 0.000 0.747 195 L CB -0.370 41.566 42.059 -0.206 0.000 0.896 195 L HN 0.306 nan 8.230 nan 0.000 0.432 196 E N -0.235 119.929 120.200 -0.061 0.000 2.106 196 E HA -0.193 4.192 4.350 0.058 0.000 0.192 196 E C 2.355 178.949 176.600 -0.011 0.000 0.984 196 E CA 0.890 57.282 56.400 -0.015 0.000 0.806 196 E CB 0.034 29.734 29.700 0.000 0.000 0.750 196 E HN 0.399 nan 8.360 nan 0.000 0.458 197 R N 0.295 120.781 120.500 -0.024 0.000 2.092 197 R HA -0.053 4.321 4.340 0.058 0.000 0.231 197 R C 2.440 178.725 176.300 -0.026 0.000 1.119 197 R CA 0.743 56.828 56.100 -0.024 0.000 0.970 197 R CB -0.226 30.062 30.300 -0.021 0.000 0.864 197 R HN 0.173 nan 8.270 nan 0.000 0.440 198 L N 0.606 121.833 121.223 0.008 0.000 2.046 198 L HA -0.211 4.164 4.340 0.058 0.000 0.208 198 L C 2.799 179.778 176.870 0.182 0.000 1.077 198 L CA 1.399 56.319 54.840 0.132 0.000 0.747 198 L CB -0.425 41.724 42.059 0.149 0.000 0.896 198 L HN 0.272 nan 8.230 nan 0.000 0.432 199 Q N 0.335 120.220 119.800 0.142 0.000 2.124 199 Q HA -0.194 4.181 4.340 0.058 0.000 0.202 199 Q C 2.359 178.437 176.000 0.130 0.000 0.977 199 Q CA 1.261 57.207 55.803 0.239 0.000 0.850 199 Q CB -0.018 28.834 28.738 0.189 0.000 0.901 199 Q HN 0.515 nan 8.270 nan 0.000 0.429 200 L N -0.071 121.172 121.223 0.033 0.000 2.127 200 L HA -0.198 4.177 4.340 0.058 0.000 0.211 200 L C 2.482 179.300 176.870 -0.088 0.000 1.089 200 L CA 1.267 56.098 54.840 -0.015 0.000 0.757 200 L CB -0.214 41.825 42.059 -0.034 0.000 0.899 200 L HN 0.217 nan 8.230 nan 0.000 0.434 201 R N -1.518 118.842 120.500 -0.233 0.000 2.146 201 R HA 0.062 4.437 4.340 0.058 0.000 0.206 201 R C 1.279 177.303 176.300 -0.459 0.000 1.049 201 R CA 0.756 56.527 56.100 -0.549 0.000 1.029 201 R CB 0.190 29.794 30.300 -1.161 0.000 0.949 201 R HN 0.202 nan 8.270 nan 0.000 0.471 202 F N -0.430 119.641 119.950 0.202 0.000 2.746 202 F HA 0.377 4.939 4.527 0.058 0.000 0.320 202 F C 1.291 177.308 175.800 0.363 0.000 1.097 202 F CA 0.098 58.262 58.000 0.273 0.000 1.195 202 F CB 0.384 39.547 39.000 0.272 0.000 1.056 202 F HN 0.158 nan 8.300 nan 0.000 0.562 203 G N 0.897 109.949 108.800 0.421 0.000 2.566 203 G HA2 0.181 4.176 3.960 0.058 0.000 0.280 203 G HA3 0.181 4.176 3.960 0.058 0.000 0.280 203 G C 0.680 175.871 174.900 0.485 0.000 1.225 203 G CA 0.038 45.354 45.100 0.360 0.000 0.966 203 G HN 1.354 nan 8.290 nan 0.000 0.560 204 G N -2.077 106.920 108.800 0.329 0.000 2.698 204 G HA2 0.527 4.521 3.960 0.058 0.000 0.233 204 G HA3 0.527 4.521 3.960 0.058 0.000 0.233 204 G C 1.075 176.182 174.900 0.345 0.000 1.352 204 G CA 0.793 46.046 45.100 0.255 0.000 0.879 204 G HN 2.993 nan 8.290 nan 0.000 0.567 205 G N -1.918 107.097 108.800 0.358 0.000 2.548 205 G HA2 0.676 4.671 3.960 0.058 0.000 0.301 205 G HA3 0.676 4.671 3.960 0.058 0.000 0.301 205 G C -1.475 173.664 174.900 0.398 0.000 1.349 205 G CA 0.040 45.359 45.100 0.366 0.000 0.792 205 G HN 1.503 nan 8.290 nan 0.000 0.481 206 I N 0.060 120.805 120.570 0.292 0.000 2.509 206 I HA 0.754 4.959 4.170 0.058 0.000 0.293 206 I C -1.044 175.168 176.117 0.158 0.000 1.020 206 I CA -1.168 60.278 61.300 0.243 0.000 1.088 206 I CB 1.912 40.026 38.000 0.191 0.000 1.267 206 I HN 0.479 nan 8.210 nan 0.000 0.430 207 V N 7.005 126.989 119.914 0.117 0.000 2.925 207 V HA 0.591 4.746 4.120 0.058 0.000 0.311 207 V C -0.984 175.149 176.094 0.065 0.000 1.104 207 V CA -0.702 61.618 62.300 0.034 0.000 0.954 207 V CB 2.262 33.944 31.823 -0.236 0.000 1.022 207 V HN 0.833 nan 8.190 nan 0.000 0.427 208 R N 4.102 124.611 120.500 0.015 0.000 2.254 208 R HA 0.619 4.994 4.340 0.058 0.000 0.318 208 R C -1.338 174.855 176.300 -0.179 0.000 1.031 208 R CA -0.152 55.925 56.100 -0.038 0.000 0.905 208 R CB 1.214 31.457 30.300 -0.094 0.000 1.050 208 R HN 0.564 nan 8.270 nan 0.000 0.456 209 V N 8.567 128.371 119.914 -0.184 0.000 2.461 209 V HA 0.259 4.414 4.120 0.058 0.000 0.275 209 V C -1.327 174.439 176.094 -0.547 0.000 1.047 209 V CA -1.426 60.553 62.300 -0.535 0.000 0.955 209 V CB 1.595 33.286 31.823 -0.220 0.000 0.988 209 V HN 0.886 nan 8.190 nan 0.000 0.471 210 P HA -0.068 nan 4.420 nan 0.000 0.230 210 P C 1.140 178.092 177.300 -0.579 0.000 1.158 210 P CA 1.057 63.757 63.100 -0.667 0.000 0.769 210 P CB 0.115 31.345 31.700 -0.782 0.000 0.807 211 F N 0.053 119.761 119.950 -0.404 0.000 2.661 211 F HA 0.040 4.594 4.527 0.044 0.000 0.298 211 F C 1.380 177.090 175.800 -0.149 0.000 1.137 211 F CA 0.350 58.212 58.000 -0.230 0.000 1.454 211 F CB -0.660 38.228 39.000 -0.186 0.000 1.103 211 F HN -0.232 nan 8.300 nan 0.000 0.577 212 S N 1.695 117.384 115.700 -0.018 0.000 2.549 212 S HA 0.178 4.683 4.470 0.058 0.000 0.283 212 S C 0.607 175.160 174.600 -0.079 0.000 1.320 212 S CA -0.703 57.496 58.200 -0.003 0.000 1.058 212 S CB 0.441 63.646 63.200 0.008 0.000 0.882 212 S HN 0.093 nan 8.310 nan 0.000 0.498 213 R N 2.355 122.825 120.500 -0.051 0.000 2.679 213 R HA 0.139 4.514 4.340 0.058 0.000 0.269 213 R C 0.718 176.932 176.300 -0.142 0.000 1.076 213 R CA -0.460 55.572 56.100 -0.113 0.000 1.160 213 R CB 0.134 30.388 30.300 -0.076 0.000 1.054 213 R HN 0.591 nan 8.270 nan 0.000 0.507 214 N N 0.546 119.077 118.700 -0.281 0.000 2.573 214 N HA -0.102 4.673 4.740 0.058 0.000 0.187 214 N C 1.052 176.579 175.510 0.027 0.000 1.107 214 N CA 0.939 53.796 53.050 -0.323 0.000 0.918 214 N CB 0.002 37.953 38.487 -0.894 0.000 0.966 214 N HN 0.516 nan 8.380 nan 0.000 0.448 215 S N -1.605 114.109 115.700 0.023 0.000 2.603 215 S HA 0.051 4.556 4.470 0.058 0.000 0.220 215 S C 0.843 175.753 174.600 0.517 0.000 0.967 215 S CA -0.213 58.151 58.200 0.273 0.000 0.920 215 S CB 0.182 63.423 63.200 0.068 0.000 0.773 215 S HN 0.131 nan 8.310 nan 0.000 0.529 216 T N 0.191 114.997 114.554 0.420 0.000 2.909 216 T HA 0.334 4.719 4.350 0.058 0.000 0.299 216 T C -0.577 174.167 174.700 0.074 0.000 1.073 216 T CA -0.649 61.685 62.100 0.389 0.000 0.999 216 T CB 1.422 70.421 68.868 0.219 0.000 1.098 216 T HN 0.249 nan 8.240 nan 0.000 0.477 217 H N 2.702 121.691 119.070 -0.136 0.000 2.520 217 H HA 0.247 4.838 4.556 0.059 0.000 0.284 217 H C 0.538 175.782 175.328 -0.139 0.000 1.037 217 H CA -0.104 55.701 56.048 -0.405 0.000 1.168 217 H CB 0.329 29.786 29.762 -0.507 0.000 1.497 217 H HN 0.787 nan 8.280 nan 0.000 0.547 218 E N 1.034 121.278 120.200 0.075 0.000 2.502 218 E HA 0.063 4.448 4.350 0.058 0.000 0.261 218 E C -0.492 176.091 176.600 -0.028 0.000 0.974 218 E CA 0.407 56.802 56.400 -0.008 0.000 0.936 218 E CB 0.865 30.548 29.700 -0.029 0.000 0.926 218 E HN 0.240 nan 8.360 nan 0.000 0.459 219 M N 1.985 121.520 119.600 -0.109 0.000 2.719 219 M HA 0.416 4.931 4.480 0.058 0.000 0.291 219 M C -1.435 174.731 176.300 -0.223 0.000 1.264 219 M CA -0.994 54.284 55.300 -0.037 0.000 0.811 219 M CB 2.024 34.652 32.600 0.046 0.000 1.756 219 M HN 0.484 nan 8.290 nan 0.000 0.464 220 Y N 0.011 120.366 120.300 0.093 0.000 2.350 220 Y HA 0.371 4.958 4.550 0.060 0.000 0.338 220 Y C -0.993 175.011 175.900 0.174 0.000 0.961 220 Y CA -0.707 57.472 58.100 0.132 0.000 1.100 220 Y CB 1.151 39.685 38.460 0.123 0.000 1.179 220 Y HN 0.402 nan 8.280 nan 0.000 0.454 221 Y N 6.153 126.543 120.300 0.151 0.000 2.436 221 Y HA 0.539 5.123 4.550 0.058 0.000 0.343 221 Y C -0.724 175.321 175.900 0.241 0.000 1.008 221 Y CA -1.587 56.605 58.100 0.153 0.000 1.241 221 Y CB -0.160 38.330 38.460 0.050 0.000 1.153 221 Y HN 0.492 nan 8.280 nan 0.000 0.521 222 I N 1.536 122.064 120.570 -0.069 0.000 2.934 222 I HA 0.535 4.739 4.170 0.058 0.000 0.306 222 I C 0.578 176.360 176.117 -0.559 0.000 1.110 222 I CA -0.562 60.588 61.300 -0.250 0.000 1.019 222 I CB 1.968 39.942 38.000 -0.042 0.000 1.227 222 I HN 0.379 nan 8.210 nan 0.000 0.434 223 S N 1.153 116.301 115.700 -0.919 0.000 2.478 223 S HA 0.158 4.663 4.470 0.058 0.000 0.222 223 S C 1.487 175.872 174.600 -0.358 0.000 1.008 223 S CA 0.380 57.969 58.200 -1.018 0.000 0.928 223 S CB -0.381 62.032 63.200 -1.313 0.000 0.781 223 S HN 0.997 nan 8.310 nan 0.000 0.518 224 G N 0.524 109.197 108.800 -0.212 0.000 3.042 224 G HA2 0.596 4.590 3.960 0.058 0.000 0.212 224 G HA3 0.596 4.590 3.960 0.058 0.000 0.212 224 G C 0.163 175.027 174.900 -0.060 0.000 1.166 224 G CA 0.293 45.325 45.100 -0.113 0.000 0.767 224 G HN 0.816 nan 8.290 nan 0.000 0.546 225 A N -0.002 122.829 122.820 0.019 0.000 2.515 225 A HA 0.820 5.175 4.320 0.058 0.000 0.298 225 A C -0.619 177.030 177.584 0.110 0.000 1.059 225 A CA -0.845 51.229 52.037 0.062 0.000 0.698 225 A CB 1.555 20.640 19.000 0.141 0.000 1.289 225 A HN 0.170 nan 8.150 nan 0.000 0.404 226 R N 1.141 121.703 120.500 0.103 0.000 2.393 226 R HA 0.572 4.947 4.340 0.058 0.000 0.310 226 R C -0.849 175.534 176.300 0.138 0.000 0.968 226 R CA -0.504 55.675 56.100 0.131 0.000 0.867 226 R CB 1.446 31.809 30.300 0.105 0.000 1.124 226 R HN 0.937 nan 8.270 nan 0.000 0.450 227 N N 0.196 118.994 118.700 0.162 0.000 2.934 227 N HA 0.045 4.820 4.740 0.058 0.000 0.253 227 N C -1.548 174.055 175.510 0.155 0.000 1.466 227 N CA -1.049 52.097 53.050 0.159 0.000 0.858 227 N CB 0.589 39.188 38.487 0.186 0.000 1.459 227 N HN 0.262 nan 8.380 nan 0.000 0.532 228 N N 0.781 119.576 118.700 0.157 0.000 2.401 228 N HA 0.121 4.896 4.740 0.058 0.000 0.255 228 N C 0.756 176.362 175.510 0.160 0.000 1.110 228 N CA -0.316 52.821 53.050 0.145 0.000 0.949 228 N CB 0.277 38.845 38.487 0.135 0.000 1.110 228 N HN 0.551 nan 8.380 nan 0.000 0.490 229 I N 3.004 123.649 120.570 0.125 0.000 2.087 229 I HA -0.298 3.907 4.170 0.058 0.000 0.240 229 I C 2.099 178.273 176.117 0.095 0.000 1.054 229 I CA 1.434 62.795 61.300 0.102 0.000 1.311 229 I CB -1.619 36.419 38.000 0.062 0.000 1.024 229 I HN 0.491 nan 8.210 nan 0.000 0.402 230 T N -0.520 114.090 114.554 0.094 0.000 2.720 230 T HA -0.263 4.122 4.350 0.058 0.000 0.268 230 T C 1.921 176.692 174.700 0.118 0.000 1.037 230 T CA 2.059 64.213 62.100 0.091 0.000 1.144 230 T CB -0.532 68.385 68.868 0.082 0.000 0.864 230 T HN 0.433 nan 8.240 nan 0.000 0.444 231 H N 0.868 119.968 119.070 0.049 0.000 2.321 231 H HA 0.004 4.595 4.556 0.058 0.000 0.300 231 H C 2.133 177.494 175.328 0.056 0.000 1.087 231 H CA 1.566 57.644 56.048 0.049 0.000 1.319 231 H CB -0.239 29.553 29.762 0.049 0.000 1.379 231 H HN 0.119 nan 8.280 nan 0.000 0.501 232 M N -0.359 119.235 119.600 -0.010 0.000 2.099 232 M HA -0.119 4.396 4.480 0.058 0.000 0.262 232 M C 2.478 178.756 176.300 -0.036 0.000 1.067 232 M CA 0.867 56.135 55.300 -0.053 0.000 1.124 232 M CB -0.883 31.755 32.600 0.064 0.000 1.353 232 M HN 0.223 nan 8.290 nan 0.000 0.410 233 V N 1.291 121.220 119.914 0.025 0.000 2.295 233 V HA -0.264 3.891 4.120 0.058 0.000 0.246 233 V C 2.256 178.386 176.094 0.061 0.000 1.049 233 V CA 1.696 64.039 62.300 0.071 0.000 1.024 233 V CB -0.969 30.894 31.823 0.066 0.000 0.648 233 V HN 0.422 nan 8.190 nan 0.000 0.447 234 N N 0.180 118.889 118.700 0.015 0.000 2.104 234 N HA -0.149 4.625 4.740 0.058 0.000 0.190 234 N C 1.930 177.407 175.510 -0.055 0.000 1.024 234 N CA 2.005 55.055 53.050 0.000 0.000 0.853 234 N CB -0.696 37.802 38.487 0.018 0.000 1.008 234 N HN 0.462 nan 8.380 nan 0.000 0.424 235 T N 0.453 114.917 114.554 -0.151 0.000 2.720 235 T HA -0.110 4.275 4.350 0.058 0.000 0.268 235 T C 1.893 176.518 174.700 -0.125 0.000 1.037 235 T CA 1.705 63.697 62.100 -0.179 0.000 1.144 235 T CB -0.474 68.205 68.868 -0.315 0.000 0.864 235 T HN 0.326 nan 8.240 nan 0.000 0.444 236 T N 1.610 116.098 114.554 -0.111 0.000 2.777 236 T HA -0.057 4.328 4.350 0.058 0.000 0.266 236 T C 2.458 176.993 174.700 -0.276 0.000 1.040 236 T CA 1.249 63.239 62.100 -0.184 0.000 1.141 236 T CB -0.391 68.376 68.868 -0.170 0.000 0.868 236 T HN 0.301 nan 8.240 nan 0.000 0.444 237 S N 1.294 116.922 115.700 -0.120 0.000 2.359 237 S HA -0.151 4.354 4.470 0.058 0.000 0.223 237 S C 2.178 176.721 174.600 -0.094 0.000 1.039 237 S CA 1.227 59.386 58.200 -0.068 0.000 1.042 237 S CB -0.255 62.995 63.200 0.084 0.000 0.915 237 S HN 0.453 nan 8.310 nan 0.000 0.439 238 R N 0.617 121.081 120.500 -0.061 0.000 2.096 238 R HA -0.042 4.333 4.340 0.058 0.000 0.235 238 R C 2.761 179.032 176.300 -0.047 0.000 1.127 238 R CA 1.372 57.449 56.100 -0.038 0.000 0.968 238 R CB -0.544 29.740 30.300 -0.027 0.000 0.861 238 R HN 0.388 nan 8.270 nan 0.000 0.440 239 S N 0.973 116.621 115.700 -0.086 0.000 2.356 239 S HA -0.073 4.432 4.470 0.058 0.000 0.223 239 S C 1.992 176.550 174.600 -0.070 0.000 1.032 239 S CA 0.933 59.083 58.200 -0.084 0.000 1.005 239 S CB -0.113 63.017 63.200 -0.116 0.000 0.867 239 S HN 0.217 nan 8.310 nan 0.000 0.449 240 L N 0.872 122.008 121.223 -0.145 0.000 2.083 240 L HA -0.069 4.305 4.340 0.058 0.000 0.209 240 L C 2.496 179.476 176.870 0.184 0.000 1.083 240 L CA 1.043 55.855 54.840 -0.047 0.000 0.752 240 L CB -0.542 41.251 42.059 -0.443 0.000 0.899 240 L HN 0.349 nan 8.230 nan 0.000 0.433 241 L N -0.580 120.699 121.223 0.094 0.000 2.056 241 L HA -0.192 4.183 4.340 0.058 0.000 0.207 241 L C 2.867 179.772 176.870 0.059 0.000 1.078 241 L CA 1.129 56.028 54.840 0.098 0.000 0.749 241 L CB -0.480 41.615 42.059 0.060 0.000 0.901 241 L HN 0.261 nan 8.230 nan 0.000 0.433 242 R N 0.522 121.047 120.500 0.042 0.000 2.073 242 R HA -0.154 4.221 4.340 0.058 0.000 0.234 242 R C 2.443 178.777 176.300 0.056 0.000 1.134 242 R CA 1.359 57.478 56.100 0.031 0.000 0.952 242 R CB -0.091 30.216 30.300 0.012 0.000 0.850 242 R HN 0.243 nan 8.270 nan 0.000 0.433 243 R N -0.037 120.522 120.500 0.097 0.000 2.127 243 R HA -0.145 4.229 4.340 0.058 0.000 0.238 243 R C 2.361 178.813 176.300 0.253 0.000 1.134 243 R CA 1.886 58.082 56.100 0.161 0.000 0.975 243 R CB -0.285 30.110 30.300 0.159 0.000 0.865 243 R HN 0.343 nan 8.270 nan 0.000 0.447 244 M N 0.472 120.188 119.600 0.193 0.000 2.175 244 M HA -0.141 4.373 4.480 0.058 0.000 0.264 244 M C 2.105 178.356 176.300 -0.082 0.000 1.063 244 M CA 1.950 57.156 55.300 -0.157 0.000 1.119 244 M CB -0.043 32.296 32.600 -0.435 0.000 1.377 244 M HN 0.230 nan 8.290 nan 0.000 0.415 245 T N -1.582 112.958 114.554 -0.024 0.000 2.951 245 T HA -0.067 4.318 4.350 0.058 0.000 0.268 245 T C 0.780 175.480 174.700 -0.001 0.000 1.073 245 T CA 0.693 62.781 62.100 -0.019 0.000 1.134 245 T CB -0.176 68.686 68.868 -0.009 0.000 0.884 245 T HN 0.415 nan 8.240 nan 0.000 0.479 246 R N 2.025 122.538 120.500 0.022 0.000 2.644 246 R HA 0.342 4.717 4.340 0.058 0.000 0.271 246 R C -3.036 173.291 176.300 0.045 0.000 1.687 246 R CA -1.531 54.584 56.100 0.024 0.000 1.655 246 R CB 1.472 31.782 30.300 0.016 0.000 1.285 246 R HN 0.329 nan 8.270 nan 0.000 0.643 247 P HA 0.022 nan 4.420 nan 0.000 0.282 247 P C 0.544 177.866 177.300 0.038 0.000 1.274 247 P CA -0.035 63.117 63.100 0.086 0.000 0.770 247 P CB 1.799 33.576 31.700 0.128 0.000 0.867 248 S N 2.522 118.231 115.700 0.015 0.000 2.428 248 S HA 0.046 4.551 4.470 0.058 0.000 0.230 248 S C 1.698 176.294 174.600 -0.008 0.000 1.014 248 S CA 0.860 59.059 58.200 -0.003 0.000 0.957 248 S CB -1.303 61.886 63.200 -0.018 0.000 0.784 248 S HN 0.700 nan 8.310 nan 0.000 0.499 249 G N 0.976 109.769 108.800 -0.012 0.000 2.168 249 G HA2 -0.274 3.721 3.960 0.058 0.000 0.263 249 G HA3 -0.274 3.721 3.960 0.058 0.000 0.263 249 G C -0.099 174.780 174.900 -0.034 0.000 0.977 249 G CA 0.615 45.704 45.100 -0.019 0.000 0.659 249 G HN 0.641 nan 8.290 nan 0.000 0.533 250 K N 0.100 120.474 120.400 -0.043 0.000 2.426 250 K HA 0.717 5.072 4.320 0.058 0.000 0.254 250 K C 0.104 176.663 176.600 -0.068 0.000 0.936 250 K CA -0.106 56.154 56.287 -0.046 0.000 0.801 250 K CB 2.217 34.697 32.500 -0.033 0.000 1.139 250 K HN 0.443 nan 8.250 nan 0.000 0.424 251 A N 3.225 126.001 122.820 -0.073 0.000 2.282 251 A HA 0.579 4.934 4.320 0.058 0.000 0.319 251 A C -0.173 177.360 177.584 -0.085 0.000 1.121 251 A CA -0.776 51.203 52.037 -0.098 0.000 0.836 251 A CB 0.436 19.376 19.000 -0.101 0.000 1.146 251 A HN 0.605 nan 8.150 nan 0.000 0.494 252 I N 2.573 123.074 120.570 -0.115 0.000 2.352 252 I HA 0.169 4.374 4.170 0.058 0.000 0.290 252 I C -0.310 175.758 176.117 -0.081 0.000 1.036 252 I CA -0.191 61.052 61.300 -0.094 0.000 1.336 252 I CB 0.185 38.113 38.000 -0.120 0.000 1.407 252 I HN 0.281 nan 8.210 nan 0.000 0.497 253 I N 6.411 126.963 120.570 -0.029 0.000 2.342 253 I HA 0.357 4.562 4.170 0.058 0.000 0.291 253 I C 0.574 176.717 176.117 0.042 0.000 1.010 253 I CA -0.274 61.032 61.300 0.010 0.000 1.308 253 I CB 0.641 38.654 38.000 0.021 0.000 1.400 253 I HN 0.588 nan 8.210 nan 0.000 0.488 254 E N 2.953 123.207 120.200 0.090 0.000 2.359 254 E HA 0.569 4.954 4.350 0.058 0.000 0.266 254 E C -0.029 176.651 176.600 0.134 0.000 0.920 254 E CA -0.978 55.499 56.400 0.127 0.000 0.788 254 E CB 2.062 31.878 29.700 0.194 0.000 1.279 254 E HN 0.713 nan 8.360 nan 0.000 0.438 255 G N 0.827 109.708 108.800 0.135 0.000 2.441 255 G HA2 0.011 4.005 3.960 0.058 0.000 0.243 255 G HA3 0.011 4.005 3.960 0.058 0.000 0.243 255 G C -0.127 174.803 174.900 0.051 0.000 1.281 255 G CA -0.102 45.088 45.100 0.149 0.000 0.854 255 G HN 0.383 nan 8.290 nan 0.000 0.560 256 D N -0.120 120.224 120.400 -0.092 0.000 2.363 256 D HA 0.073 4.748 4.640 0.058 0.000 0.240 256 D C 0.608 176.580 176.300 -0.547 0.000 1.236 256 D CA -0.396 53.348 54.000 -0.426 0.000 0.927 256 D CB 1.112 41.474 40.800 -0.730 0.000 1.150 256 D HN 0.081 nan 8.370 nan 0.000 0.458 257 V N 3.332 122.975 119.914 -0.451 0.000 2.359 257 V HA 0.071 4.225 4.120 0.058 0.000 0.248 257 V C -0.171 175.737 176.094 -0.310 0.000 1.091 257 V CA 0.113 62.266 62.300 -0.245 0.000 1.103 257 V CB -1.357 30.402 31.823 -0.106 0.000 1.176 257 V HN 0.254 nan 8.190 nan 0.000 0.488 258 F N 4.968 124.960 119.950 0.070 0.000 2.421 258 F HA 0.704 5.249 4.527 0.029 0.000 0.337 258 F C 0.157 175.986 175.800 0.048 0.000 1.105 258 F CA -0.800 57.231 58.000 0.052 0.000 1.049 258 F CB 1.345 40.371 39.000 0.043 0.000 1.139 258 F HN 0.191 nan 8.300 nan 0.000 0.479 259 L N 4.177 125.536 121.223 0.227 0.000 2.354 259 L HA 0.591 4.965 4.340 0.058 0.000 0.264 259 L C -2.237 174.684 176.870 0.085 0.000 1.008 259 L CA -2.130 52.784 54.840 0.124 0.000 0.819 259 L CB 2.393 44.506 42.059 0.090 0.000 1.339 259 L HN 0.385 nan 8.230 nan 0.000 0.420 260 P HA 0.155 nan 4.420 nan 0.000 0.272 260 P C -0.792 176.537 177.300 0.048 0.000 1.240 260 P CA -0.253 62.870 63.100 0.039 0.000 0.791 260 P CB 0.677 32.396 31.700 0.031 0.000 0.978 261 T N -3.330 111.252 114.554 0.047 0.000 2.949 261 T HA 0.752 5.137 4.350 0.058 0.000 0.287 261 T C 0.256 175.041 174.700 0.140 0.000 1.034 261 T CA -0.079 62.071 62.100 0.084 0.000 1.018 261 T CB 1.228 70.113 68.868 0.030 0.000 1.135 261 T HN 0.867 nan 8.240 nan 0.000 0.532 262 G N 0.590 109.556 108.800 0.277 0.000 2.384 262 G HA2 0.351 4.345 3.960 0.058 0.000 0.668 262 G HA3 0.351 4.345 3.960 0.058 0.000 0.668 262 G C -0.288 174.725 174.900 0.189 0.000 1.280 262 G CA -0.319 44.965 45.100 0.306 0.000 0.992 262 G HN 1.594 nan 8.290 nan 0.000 0.512 263 T N -1.590 112.963 114.554 -0.002 0.000 2.927 263 T HA 0.791 5.176 4.350 0.058 0.000 0.281 263 T C 0.315 174.917 174.700 -0.162 0.000 0.998 263 T CA -0.508 61.416 62.100 -0.292 0.000 1.019 263 T CB 1.632 70.256 68.868 -0.406 0.000 1.061 263 T HN 0.763 nan 8.240 nan 0.000 0.518 264 R N 0.978 121.358 120.500 -0.200 0.000 2.664 264 R HA 0.583 4.957 4.340 0.058 0.000 0.286 264 R C 0.189 176.405 176.300 -0.140 0.000 0.967 264 R CA -0.807 55.215 56.100 -0.131 0.000 0.933 264 R CB 1.529 31.762 30.300 -0.112 0.000 1.146 264 R HN 0.732 nan 8.270 nan 0.000 0.468 265 S N 0.668 116.309 115.700 -0.098 0.000 2.572 265 S HA -0.012 4.493 4.470 0.058 0.000 0.262 265 S C 0.975 175.525 174.600 -0.083 0.000 1.375 265 S CA -0.694 57.456 58.200 -0.083 0.000 0.996 265 S CB 0.297 63.462 63.200 -0.058 0.000 0.892 265 S HN 0.294 nan 8.310 nan 0.000 0.562 274 D N 5.678 125.972 120.400 -0.177 0.000 2.500 274 D HA 0.274 4.948 4.640 0.058 0.000 0.219 274 D C 0.900 177.145 176.300 -0.091 0.000 1.137 274 D CA 0.027 53.974 54.000 -0.088 0.000 0.946 274 D CB 0.437 41.201 40.800 -0.060 0.000 1.022 274 D HN 0.546 nan 8.370 nan 0.000 0.518 275 H N 2.023 121.101 119.070 0.013 0.000 2.457 275 H HA -0.050 4.541 4.556 0.057 0.000 0.294 275 H C 1.096 176.459 175.328 0.059 0.000 1.064 275 H CA 0.970 57.048 56.048 0.049 0.000 1.330 275 H CB 0.635 30.434 29.762 0.061 0.000 1.395 275 H HN 0.583 nan 8.280 nan 0.000 0.541 276 E N 0.508 120.793 120.200 0.142 0.000 2.051 276 E HA -0.103 4.282 4.350 0.058 0.000 0.192 276 E C 2.418 179.061 176.600 0.072 0.000 0.991 276 E CA 0.929 57.385 56.400 0.093 0.000 0.799 276 E CB 0.017 29.755 29.700 0.063 0.000 0.748 276 E HN 0.355 nan 8.360 nan 0.000 0.449 277 A N 0.641 123.490 122.820 0.047 0.000 2.015 277 A HA -0.116 4.239 4.320 0.058 0.000 0.219 277 A C 2.041 179.655 177.584 0.051 0.000 1.163 277 A CA 0.813 52.871 52.037 0.034 0.000 0.646 277 A CB -0.268 18.738 19.000 0.009 0.000 0.806 277 A HN 0.080 nan 8.150 nan 0.000 0.448 278 L N 0.125 121.386 121.223 0.064 0.000 2.027 278 L HA -0.134 4.241 4.340 0.058 0.000 0.206 278 L C 2.427 179.409 176.870 0.186 0.000 1.074 278 L CA 2.268 57.187 54.840 0.131 0.000 0.745 278 L CB -0.617 41.517 42.059 0.124 0.000 0.898 278 L HN 0.494 nan 8.230 nan 0.000 0.433 279 K N -0.150 120.350 120.400 0.166 0.000 2.032 279 K HA -0.202 4.153 4.320 0.058 0.000 0.209 279 K C 2.114 178.752 176.600 0.063 0.000 1.048 279 K CA 1.628 57.983 56.287 0.115 0.000 0.927 279 K CB -0.264 32.296 32.500 0.100 0.000 0.712 279 K HN 0.261 nan 8.250 nan 0.000 0.441 280 L N 0.469 121.729 121.223 0.061 0.000 2.042 280 L HA -0.174 4.201 4.340 0.058 0.000 0.210 280 L C 2.928 179.826 176.870 0.046 0.000 1.076 280 L CA 1.353 56.219 54.840 0.043 0.000 0.749 280 L CB -0.509 41.574 42.059 0.040 0.000 0.893 280 L HN 0.277 nan 8.230 nan 0.000 0.432 281 R N 0.027 120.566 120.500 0.066 0.000 2.081 281 R HA -0.141 4.234 4.340 0.058 0.000 0.235 281 R C 2.192 178.536 176.300 0.074 0.000 1.131 281 R CA 1.509 57.658 56.100 0.082 0.000 0.960 281 R CB -0.109 30.255 30.300 0.107 0.000 0.856 281 R HN 0.186 nan 8.270 nan 0.000 0.436 282 V N 1.129 121.064 119.914 0.035 0.000 2.453 282 V HA -0.179 3.976 4.120 0.058 0.000 0.247 282 V C 1.559 177.580 176.094 -0.122 0.000 1.048 282 V CA 1.731 63.953 62.300 -0.130 0.000 1.049 282 V CB -0.414 31.221 31.823 -0.314 0.000 0.672 282 V HN 0.299 nan 8.190 nan 0.000 0.457 283 D N -0.259 120.111 120.400 -0.051 0.000 2.123 283 D HA -0.221 4.454 4.640 0.058 0.000 0.196 283 D C 2.177 178.472 176.300 -0.009 0.000 0.992 283 D CA 1.418 55.401 54.000 -0.029 0.000 0.833 283 D CB -0.165 40.633 40.800 -0.004 0.000 0.954 283 D HN 0.467 nan 8.370 nan 0.000 0.455 284 Q N -0.264 119.544 119.800 0.013 0.000 2.123 284 Q HA -0.047 4.328 4.340 0.058 0.000 0.199 284 Q C 1.016 177.038 176.000 0.037 0.000 0.966 284 Q CA 0.420 56.241 55.803 0.031 0.000 0.845 284 Q CB 0.173 28.939 28.738 0.048 0.000 0.907 284 Q HN 0.271 nan 8.270 nan 0.000 0.439 285 I N 0.000 120.598 120.570 0.047 0.000 2.984 285 I HA 0.000 4.205 4.170 0.058 0.000 0.288 285 I CA 0.000 61.339 61.300 0.065 0.000 1.566 285 I CB 0.000 38.084 38.000 0.139 0.000 1.214 285 I HN 0.000 nan 8.210 nan 0.000 0.494