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 2d1y_1_C DATA FIRST_RESID 2 DATA SEQUENCE GLFAGKGVLV TGGARGIGRA IAQAFAREGA LVALCDLRPE GKEVAEAIGG DATA SEQUENCE AFFQVDLEDE RERVRFVEEA AYALGRVDVL VNNAAIAAPG SALTVRLPEW DATA SEQUENCE RRVLEVNLTA PMHLSALAAR EMRKVGGGAI VNVASVQGLF AEQENAAYNA DATA SEQUENCE SKGGLVNLTR SLALDLAPLR IRVNAVAPGA IATEAVLEAI ALSPDPERTR DATA SEQUENCE RDWEDLHALR RLGKPEEVAE AVLFLASEKA SFITGAILPV DGGMTASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.886 174.900 -0.023 0.000 0.946 2 G CA 0.000 45.119 45.100 0.032 0.000 0.502 3 L N -0.629 120.543 121.223 -0.085 0.000 2.450 3 L HA 0.138 4.478 4.340 -0.000 0.000 0.224 3 L C 1.090 177.556 176.870 -0.673 0.000 1.149 3 L CA 1.273 55.889 54.840 -0.373 0.000 0.816 3 L CB -0.275 41.499 42.059 -0.474 0.000 0.932 3 L HN 0.303 nan 8.230 nan 0.000 0.449 4 F N -0.739 119.266 119.950 0.093 0.000 2.815 4 F HA 0.368 4.895 4.527 -0.000 0.000 0.335 4 F C 0.974 176.825 175.800 0.085 0.000 1.179 4 F CA -0.910 57.162 58.000 0.120 0.000 1.204 4 F CB -0.116 39.029 39.000 0.242 0.000 1.050 4 F HN -0.199 nan 8.300 nan 0.000 0.510 5 A N 0.432 123.341 122.820 0.147 0.000 2.561 5 A HA 0.385 4.705 4.320 -0.000 0.000 0.251 5 A C 1.613 179.252 177.584 0.092 0.000 1.062 5 A CA 1.084 53.184 52.037 0.106 0.000 0.761 5 A CB -0.733 18.300 19.000 0.055 0.000 0.986 5 A HN 1.238 nan 8.150 nan 0.000 0.510 6 G N 1.941 110.793 108.800 0.087 0.000 2.189 6 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.267 6 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.267 6 G C 0.289 175.227 174.900 0.063 0.000 0.975 6 G CA 0.709 45.844 45.100 0.060 0.000 0.644 6 G HN 0.750 nan 8.290 nan 0.000 0.537 7 K N 0.793 121.258 120.400 0.108 0.000 2.174 7 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 7 K C 0.751 177.373 176.600 0.037 0.000 1.015 7 K CA 0.172 56.520 56.287 0.101 0.000 0.933 7 K CB 1.281 33.914 32.500 0.221 0.000 1.025 7 K HN 0.356 nan 8.250 nan 0.000 0.463 8 G N 0.988 109.782 108.800 -0.010 0.000 2.333 8 G HA2 0.424 4.384 3.960 -0.000 0.000 0.290 8 G HA3 0.424 4.384 3.960 -0.000 0.000 0.290 8 G C -0.673 174.149 174.900 -0.130 0.000 1.150 8 G CA -0.423 44.643 45.100 -0.056 0.000 0.895 8 G HN 0.237 nan 8.290 nan 0.000 0.444 9 V N 3.827 123.628 119.914 -0.190 0.000 2.487 9 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 9 V C -0.564 175.395 176.094 -0.226 0.000 1.028 9 V CA -0.825 61.260 62.300 -0.359 0.000 0.860 9 V CB 1.539 32.914 31.823 -0.747 0.000 0.991 9 V HN 0.533 nan 8.190 nan 0.000 0.427 10 L N 5.674 126.789 121.223 -0.180 0.000 2.282 10 L HA 0.657 4.997 4.340 -0.000 0.000 0.288 10 L C -0.218 176.678 176.870 0.044 0.000 1.033 10 L CA -0.085 54.755 54.840 -0.000 0.000 0.807 10 L CB 1.825 43.865 42.059 -0.033 0.000 1.209 10 L HN 0.430 nan 8.230 nan 0.000 0.423 11 V N 1.520 121.532 119.914 0.163 0.000 2.443 11 V HA 0.495 4.615 4.120 -0.000 0.000 0.293 11 V C 0.107 176.261 176.094 0.100 0.000 1.021 11 V CA -0.809 61.553 62.300 0.103 0.000 0.848 11 V CB 1.919 33.791 31.823 0.081 0.000 0.998 11 V HN 0.849 nan 8.190 nan 0.000 0.424 12 T N 0.617 115.195 114.554 0.041 0.000 2.909 12 T HA 0.560 4.910 4.350 -0.000 0.000 0.289 12 T C 1.002 175.684 174.700 -0.029 0.000 1.005 12 T CA 0.333 62.389 62.100 -0.073 0.000 1.084 12 T CB 1.403 70.228 68.868 -0.072 0.000 0.975 12 T HN 1.998 nan 8.240 nan 0.000 0.509 13 G N 1.282 110.052 108.800 -0.050 0.000 2.323 13 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.292 13 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.292 13 G C 0.721 175.640 174.900 0.032 0.000 1.040 13 G CA -0.037 45.064 45.100 0.002 0.000 0.942 13 G HN 1.482 nan 8.290 nan 0.000 0.506 14 G N -0.965 107.866 108.800 0.052 0.000 3.233 14 G HA2 0.500 4.459 3.960 -0.000 0.000 0.227 14 G HA3 0.500 4.459 3.960 -0.000 0.000 0.227 14 G C 1.458 176.380 174.900 0.036 0.000 1.175 14 G CA 1.277 46.413 45.100 0.061 0.000 0.781 14 G HN 1.325 nan 8.290 nan 0.000 0.542 15 A N 0.738 123.571 122.820 0.022 0.000 1.968 15 A HA 0.303 4.623 4.320 -0.000 0.000 0.217 15 A C 1.616 179.177 177.584 -0.038 0.000 1.169 15 A CA 1.253 53.265 52.037 -0.043 0.000 0.638 15 A CB -0.046 18.928 19.000 -0.043 0.000 0.812 15 A HN 0.584 nan 8.150 nan 0.000 0.446 16 R N -4.935 115.560 120.500 -0.008 0.000 2.902 16 R HA 0.537 4.877 4.340 -0.000 0.000 0.264 16 R C 0.811 177.118 176.300 0.012 0.000 1.059 16 R CA -0.380 55.717 56.100 -0.005 0.000 0.935 16 R CB -0.432 29.863 30.300 -0.008 0.000 1.325 16 R HN 1.030 nan 8.270 nan 0.000 0.438 17 G N 0.855 109.663 108.800 0.013 0.000 2.627 17 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.312 17 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.312 17 G C 0.850 175.767 174.900 0.029 0.000 1.299 17 G CA 0.712 45.826 45.100 0.023 0.000 0.989 17 G HN 0.624 nan 8.290 nan 0.000 0.547 18 I N 1.649 122.242 120.570 0.038 0.000 2.226 18 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 18 I C 3.108 179.255 176.117 0.050 0.000 1.100 18 I CA 1.800 63.126 61.300 0.043 0.000 1.374 18 I CB -0.784 37.247 38.000 0.052 0.000 1.057 18 I HN 0.628 nan 8.210 nan 0.000 0.413 19 G N 0.612 109.443 108.800 0.051 0.000 2.440 19 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 19 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 19 G C 1.788 176.724 174.900 0.060 0.000 1.154 19 G CA 0.731 45.867 45.100 0.059 0.000 0.767 19 G HN 0.298 nan 8.290 nan 0.000 0.552 20 R N 0.507 121.032 120.500 0.041 0.000 2.075 20 R HA 0.069 4.409 4.340 -0.000 0.000 0.232 20 R C 2.847 179.170 176.300 0.039 0.000 1.126 20 R CA 1.406 57.525 56.100 0.033 0.000 0.963 20 R CB -0.374 29.932 30.300 0.010 0.000 0.858 20 R HN 0.277 nan 8.270 nan 0.000 0.435 21 A N 1.060 123.901 122.820 0.035 0.000 1.902 21 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 21 A C 2.134 179.740 177.584 0.038 0.000 1.181 21 A CA 1.328 53.382 52.037 0.028 0.000 0.623 21 A CB -0.452 18.560 19.000 0.020 0.000 0.818 21 A HN 0.361 nan 8.150 nan 0.000 0.443 22 I N -0.333 120.276 120.570 0.065 0.000 2.179 22 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 22 I C 2.996 179.233 176.117 0.200 0.000 1.088 22 I CA 1.034 62.399 61.300 0.109 0.000 1.357 22 I CB -0.370 37.726 38.000 0.160 0.000 1.051 22 I HN 0.358 nan 8.210 nan 0.000 0.409 23 A N 0.312 123.232 122.820 0.167 0.000 1.908 23 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 23 A C 2.239 179.909 177.584 0.143 0.000 1.181 23 A CA 1.752 53.889 52.037 0.166 0.000 0.627 23 A CB -0.643 18.421 19.000 0.107 0.000 0.818 23 A HN 0.507 nan 8.150 nan 0.000 0.445 24 Q N -0.739 119.113 119.800 0.088 0.000 2.123 24 Q HA 0.001 4.340 4.340 -0.000 0.000 0.199 24 Q C 2.420 178.453 176.000 0.054 0.000 0.966 24 Q CA 1.149 56.989 55.803 0.061 0.000 0.845 24 Q CB -0.374 28.384 28.738 0.034 0.000 0.907 24 Q HN 0.677 nan 8.270 nan 0.000 0.439 25 A N 0.559 123.392 122.820 0.023 0.000 1.877 25 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 25 A C 1.765 179.315 177.584 -0.056 0.000 1.186 25 A CA 1.190 53.197 52.037 -0.052 0.000 0.620 25 A CB -0.741 18.170 19.000 -0.148 0.000 0.822 25 A HN 0.293 nan 8.150 nan 0.000 0.443 26 F N 0.169 120.108 119.950 -0.018 0.000 2.171 26 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 26 F C 2.770 178.582 175.800 0.020 0.000 1.090 26 F CA 0.954 58.919 58.000 -0.059 0.000 1.293 26 F CB -0.490 38.409 39.000 -0.169 0.000 1.013 26 F HN 0.260 nan 8.300 nan 0.000 0.486 27 A N -0.235 122.706 122.820 0.202 0.000 1.930 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 27 A C 2.300 179.952 177.584 0.113 0.000 1.175 27 A CA 1.562 53.681 52.037 0.136 0.000 0.627 27 A CB -0.763 18.294 19.000 0.095 0.000 0.815 27 A HN 0.333 nan 8.150 nan 0.000 0.443 28 R N -0.377 120.179 120.500 0.093 0.000 2.189 28 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 28 R C 0.567 176.922 176.300 0.092 0.000 1.092 28 R CA 1.243 57.386 56.100 0.071 0.000 0.989 28 R CB -0.004 30.323 30.300 0.045 0.000 0.876 28 R HN 0.343 nan 8.270 nan 0.000 0.457 29 E N -0.687 119.600 120.200 0.144 0.000 2.444 29 E HA 0.100 4.449 4.350 -0.000 0.000 0.191 29 E C 0.668 177.396 176.600 0.213 0.000 1.041 29 E CA 0.562 57.079 56.400 0.194 0.000 0.883 29 E CB 0.990 30.893 29.700 0.338 0.000 1.024 29 E HN 0.574 nan 8.360 nan 0.000 0.470 30 G N 0.980 109.881 108.800 0.168 0.000 2.157 30 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.248 30 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.248 30 G C 0.569 175.566 174.900 0.162 0.000 0.979 30 G CA 0.177 45.362 45.100 0.142 0.000 0.650 30 G HN 0.511 nan 8.290 nan 0.000 0.529 31 A N -0.160 122.788 122.820 0.215 0.000 2.332 31 A HA 0.743 5.063 4.320 -0.000 0.000 0.258 31 A C 0.521 178.162 177.584 0.094 0.000 1.087 31 A CA -0.133 52.008 52.037 0.173 0.000 0.802 31 A CB 0.429 19.539 19.000 0.184 0.000 1.042 31 A HN 0.864 nan 8.150 nan 0.000 0.489 32 L N 2.192 123.446 121.223 0.052 0.000 2.259 32 L HA 0.345 4.685 4.340 -0.000 0.000 0.288 32 L C -0.730 176.145 176.870 0.009 0.000 1.051 32 L CA -0.543 54.315 54.840 0.031 0.000 0.824 32 L CB 0.899 42.969 42.059 0.018 0.000 1.206 32 L HN 0.384 nan 8.230 nan 0.000 0.429 33 V N 2.682 122.611 119.914 0.026 0.000 2.481 33 V HA 0.669 4.789 4.120 -0.000 0.000 0.286 33 V C 0.367 176.502 176.094 0.069 0.000 1.042 33 V CA -0.483 61.830 62.300 0.022 0.000 0.928 33 V CB 1.581 33.431 31.823 0.046 0.000 0.986 33 V HN 0.820 nan 8.190 nan 0.000 0.462 34 A N 6.361 129.244 122.820 0.106 0.000 2.319 34 A HA 0.895 5.215 4.320 -0.000 0.000 0.310 34 A C -0.789 177.014 177.584 0.364 0.000 1.152 34 A CA -0.501 51.682 52.037 0.243 0.000 0.783 34 A CB 0.952 20.119 19.000 0.278 0.000 1.184 34 A HN 0.995 nan 8.150 nan 0.000 0.474 35 L N 0.722 122.168 121.223 0.371 0.000 2.323 35 L HA 1.010 5.350 4.340 -0.000 0.000 0.265 35 L C -0.233 176.805 176.870 0.281 0.000 1.012 35 L CA -0.829 54.205 54.840 0.325 0.000 0.820 35 L CB 1.700 43.892 42.059 0.223 0.000 1.334 35 L HN 0.850 nan 8.230 nan 0.000 0.427 36 C N -1.003 118.265 119.300 -0.054 0.000 2.971 36 C HA 0.939 5.399 4.460 -0.000 0.000 0.310 36 C C -1.061 173.900 174.990 -0.048 0.000 1.285 36 C CA -0.282 58.579 59.018 -0.262 0.000 1.593 36 C CB 1.674 28.816 27.740 -0.998 0.000 2.076 36 C HN 1.069 nan 8.230 nan 0.000 0.472 37 D N -0.212 120.219 120.400 0.052 0.000 2.742 37 D HA 0.175 4.814 4.640 -0.000 0.000 0.262 37 D C -0.132 176.246 176.300 0.131 0.000 1.240 37 D CA -0.547 53.527 54.000 0.124 0.000 0.752 37 D CB 1.748 42.685 40.800 0.227 0.000 1.290 37 D HN 0.693 nan 8.370 nan 0.000 0.420 38 L N 0.811 122.083 121.223 0.080 0.000 2.240 38 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 38 L C 0.926 177.861 176.870 0.110 0.000 1.106 38 L CA 0.745 55.628 54.840 0.072 0.000 0.793 38 L CB 0.079 42.160 42.059 0.037 0.000 0.927 38 L HN 0.084 nan 8.230 nan 0.000 0.446 39 R N 0.955 121.520 120.500 0.109 0.000 2.347 39 R HA 0.070 4.410 4.340 -0.000 0.000 0.304 39 R C -1.380 174.971 176.300 0.086 0.000 1.072 39 R CA -1.344 54.798 56.100 0.070 0.000 0.980 39 R CB 0.449 30.759 30.300 0.018 0.000 0.986 39 R HN -0.011 nan 8.270 nan 0.000 0.448 40 P HA -0.202 nan 4.420 nan 0.000 0.225 40 P C 0.658 177.830 177.300 -0.214 0.000 1.148 40 P CA 1.142 64.259 63.100 0.028 0.000 0.779 40 P CB 0.288 32.014 31.700 0.044 0.000 0.780 41 E N 0.338 120.422 120.200 -0.193 0.000 2.333 41 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 41 E C 2.172 178.515 176.600 -0.427 0.000 1.007 41 E CA 0.845 57.105 56.400 -0.234 0.000 0.845 41 E CB -0.797 28.822 29.700 -0.136 0.000 0.766 41 E HN 0.214 nan 8.360 nan 0.000 0.507 42 G N 1.500 109.867 108.800 -0.721 0.000 2.462 42 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 42 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 42 G C 1.449 175.534 174.900 -1.358 0.000 1.121 42 G CA 0.923 45.370 45.100 -1.088 0.000 0.758 42 G HN 0.225 nan 8.290 nan 0.000 0.559 43 K N 0.321 119.848 120.400 -1.456 0.000 2.032 43 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 43 K C 2.384 178.809 176.600 -0.292 0.000 1.048 43 K CA 1.714 57.638 56.287 -0.605 0.000 0.927 43 K CB -0.123 32.235 32.500 -0.238 0.000 0.712 43 K HN 0.191 nan 8.250 nan 0.000 0.441 44 E N 0.428 120.471 120.200 -0.263 0.000 2.077 44 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 44 E C 1.956 178.481 176.600 -0.125 0.000 0.989 44 E CA 1.200 57.511 56.400 -0.149 0.000 0.800 44 E CB -0.257 29.368 29.700 -0.125 0.000 0.746 44 E HN 0.114 nan 8.360 nan 0.000 0.452 45 V N 0.991 120.809 119.914 -0.161 0.000 2.287 45 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 45 V C 2.224 178.285 176.094 -0.055 0.000 1.053 45 V CA 1.985 64.227 62.300 -0.096 0.000 1.027 45 V CB -0.938 30.826 31.823 -0.098 0.000 0.646 45 V HN 0.365 nan 8.190 nan 0.000 0.447 46 A N -0.479 122.304 122.820 -0.061 0.000 1.930 46 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 46 A C 2.164 179.742 177.584 -0.010 0.000 1.175 46 A CA 1.761 53.796 52.037 -0.003 0.000 0.627 46 A CB -0.443 18.583 19.000 0.043 0.000 0.815 46 A HN 0.649 nan 8.150 nan 0.000 0.443 47 E N -0.100 120.082 120.200 -0.030 0.000 2.077 47 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 47 E C 2.284 178.876 176.600 -0.014 0.000 0.989 47 E CA 0.994 57.382 56.400 -0.021 0.000 0.800 47 E CB -0.318 29.364 29.700 -0.030 0.000 0.746 47 E HN 0.613 nan 8.360 nan 0.000 0.452 48 A N 1.775 124.583 122.820 -0.019 0.000 1.972 48 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 48 A C 2.154 179.739 177.584 0.002 0.000 1.169 48 A CA 1.176 53.206 52.037 -0.011 0.000 0.635 48 A CB -0.679 18.311 19.000 -0.016 0.000 0.810 48 A HN 0.420 nan 8.150 nan 0.000 0.446 49 I N -4.874 115.701 120.570 0.008 0.000 3.914 49 I HA 0.496 4.666 4.170 -0.000 0.000 0.333 49 I C 1.036 177.168 176.117 0.025 0.000 1.449 49 I CA 0.339 61.653 61.300 0.023 0.000 1.135 49 I CB -0.342 37.680 38.000 0.036 0.000 1.073 49 I HN 0.266 nan 8.210 nan 0.000 0.401 50 G N 1.557 110.366 108.800 0.016 0.000 2.258 50 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.274 50 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.274 50 G C 0.487 175.398 174.900 0.019 0.000 1.021 50 G CA 0.261 45.370 45.100 0.015 0.000 0.798 50 G HN 0.826 nan 8.290 nan 0.000 0.507 51 G N -1.095 107.719 108.800 0.022 0.000 2.583 51 G HA2 0.877 4.837 3.960 -0.000 0.000 0.280 51 G HA3 0.877 4.837 3.960 -0.000 0.000 0.280 51 G C 0.028 174.932 174.900 0.008 0.000 1.376 51 G CA 0.040 45.156 45.100 0.028 0.000 1.043 51 G HN 1.497 nan 8.290 nan 0.000 0.538 52 A N -1.152 121.668 122.820 -0.001 0.000 2.350 52 A HA 0.712 5.031 4.320 -0.000 0.000 0.324 52 A C -1.587 175.904 177.584 -0.155 0.000 1.118 52 A CA -0.536 51.424 52.037 -0.127 0.000 0.783 52 A CB 1.401 20.307 19.000 -0.157 0.000 1.236 52 A HN 0.877 nan 8.150 nan 0.000 0.457 53 F N 1.689 121.347 119.950 -0.487 0.000 2.520 53 F HA 0.817 5.344 4.527 -0.000 0.000 0.322 53 F C -1.890 173.537 175.800 -0.621 0.000 1.103 53 F CA -1.721 56.055 58.000 -0.374 0.000 0.926 53 F CB 1.430 40.322 39.000 -0.179 0.000 1.154 53 F HN 0.392 nan 8.300 nan 0.000 0.453 54 F N 4.143 123.555 119.950 -0.897 0.000 2.536 54 F HA 0.331 4.858 4.527 -0.000 0.000 0.322 54 F C -0.221 174.914 175.800 -1.108 0.000 1.144 54 F CA -0.731 56.827 58.000 -0.737 0.000 0.924 54 F CB 1.863 40.791 39.000 -0.119 0.000 1.181 54 F HN 0.456 nan 8.300 nan 0.000 0.438 55 Q N 3.454 122.801 119.800 -0.755 0.000 2.323 55 Q HA 0.554 4.894 4.340 -0.000 0.000 0.257 55 Q C -1.490 174.425 176.000 -0.142 0.000 1.022 55 Q CA -0.084 55.501 55.803 -0.364 0.000 0.919 55 Q CB 0.754 29.442 28.738 -0.083 0.000 1.220 55 Q HN 0.597 nan 8.270 nan 0.000 0.427 56 V N 3.737 123.574 119.914 -0.129 0.000 2.760 56 V HA 0.163 4.282 4.120 -0.000 0.000 0.309 56 V C -0.778 175.274 176.094 -0.071 0.000 1.077 56 V CA -0.929 61.310 62.300 -0.101 0.000 0.910 56 V CB 2.071 33.782 31.823 -0.185 0.000 1.008 56 V HN 0.713 nan 8.190 nan 0.000 0.424 57 D N 3.795 124.172 120.400 -0.038 0.000 2.441 57 D HA 0.288 4.928 4.640 -0.000 0.000 0.221 57 D C 0.972 177.257 176.300 -0.025 0.000 1.156 57 D CA -0.127 53.859 54.000 -0.023 0.000 0.896 57 D CB 1.139 41.936 40.800 -0.005 0.000 1.028 57 D HN 0.479 nan 8.370 nan 0.000 0.509 58 L N 2.597 123.796 121.223 -0.039 0.000 2.549 58 L HA -0.056 4.284 4.340 -0.000 0.000 0.230 58 L C 2.089 178.961 176.870 0.002 0.000 1.162 58 L CA 0.558 55.381 54.840 -0.029 0.000 0.834 58 L CB -0.133 41.896 42.059 -0.049 0.000 0.947 58 L HN 0.474 nan 8.230 nan 0.000 0.452 59 E N 0.113 120.314 120.200 0.003 0.000 2.208 59 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 59 E C 0.514 177.126 176.600 0.020 0.000 0.988 59 E CA 0.253 56.658 56.400 0.010 0.000 0.828 59 E CB 0.340 30.044 29.700 0.007 0.000 0.763 59 E HN 0.266 nan 8.360 nan 0.000 0.478 60 D N 0.799 121.212 120.400 0.021 0.000 2.280 60 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 60 D C 0.937 177.270 176.300 0.056 0.000 1.129 60 D CA -0.053 53.965 54.000 0.029 0.000 0.848 60 D CB 1.153 41.964 40.800 0.019 0.000 1.107 60 D HN 0.229 nan 8.370 nan 0.000 0.471 61 E N 3.716 123.961 120.200 0.076 0.000 2.160 61 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 61 E C 1.194 177.882 176.600 0.146 0.000 0.991 61 E CA 0.792 57.287 56.400 0.158 0.000 0.810 61 E CB 0.015 29.769 29.700 0.090 0.000 0.742 61 E HN 0.410 nan 8.360 nan 0.000 0.466 62 R N 0.585 121.128 120.500 0.072 0.000 2.092 62 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 62 R C 2.320 178.633 176.300 0.022 0.000 1.119 62 R CA 1.285 57.411 56.100 0.043 0.000 0.970 62 R CB -0.053 30.260 30.300 0.022 0.000 0.864 62 R HN 0.225 nan 8.270 nan 0.000 0.440 63 E N 0.599 120.811 120.200 0.021 0.000 2.152 63 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 63 E C 1.988 178.597 176.600 0.014 0.000 0.983 63 E CA 0.883 57.287 56.400 0.007 0.000 0.818 63 E CB 0.033 29.733 29.700 -0.000 0.000 0.758 63 E HN 0.340 nan 8.360 nan 0.000 0.467 64 R N 0.408 120.918 120.500 0.017 0.000 2.092 64 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 64 R C 2.492 178.751 176.300 -0.069 0.000 1.119 64 R CA 0.885 56.981 56.100 -0.007 0.000 0.970 64 R CB -0.328 29.943 30.300 -0.048 0.000 0.864 64 R HN 0.007 nan 8.270 nan 0.000 0.440 65 V N 1.160 121.024 119.914 -0.083 0.000 2.295 65 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 65 V C 2.517 178.548 176.094 -0.105 0.000 1.049 65 V CA 1.853 64.089 62.300 -0.106 0.000 1.024 65 V CB -0.559 31.244 31.823 -0.033 0.000 0.648 65 V HN 0.308 nan 8.190 nan 0.000 0.447 66 R N -0.532 119.924 120.500 -0.073 0.000 2.083 66 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 66 R C 2.283 178.476 176.300 -0.179 0.000 1.137 66 R CA 2.163 58.198 56.100 -0.109 0.000 0.951 66 R CB -0.494 29.763 30.300 -0.071 0.000 0.851 66 R HN 0.450 nan 8.270 nan 0.000 0.434 67 F N 0.907 120.692 119.950 -0.276 0.000 2.095 67 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 67 F C 1.853 177.429 175.800 -0.373 0.000 1.104 67 F CA 1.657 59.435 58.000 -0.370 0.000 1.232 67 F CB -0.625 38.246 39.000 -0.216 0.000 0.987 67 F HN -0.150 nan 8.300 nan 0.000 0.475 68 V N 0.740 120.346 119.914 -0.515 0.000 2.358 68 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 68 V C 2.276 178.115 176.094 -0.425 0.000 1.047 68 V CA 2.197 64.160 62.300 -0.563 0.000 1.035 68 V CB -0.823 30.808 31.823 -0.321 0.000 0.658 68 V HN 0.362 nan 8.190 nan 0.000 0.452 69 E N -0.084 119.927 120.200 -0.315 0.000 2.017 69 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 69 E C 2.317 178.769 176.600 -0.247 0.000 0.997 69 E CA 1.331 57.595 56.400 -0.227 0.000 0.804 69 E CB -0.213 29.379 29.700 -0.179 0.000 0.757 69 E HN 0.533 nan 8.360 nan 0.000 0.448 70 E N 0.559 120.528 120.200 -0.385 0.000 2.110 70 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 70 E C 2.002 178.359 176.600 -0.405 0.000 0.988 70 E CA 1.022 57.168 56.400 -0.424 0.000 0.804 70 E CB -0.231 29.029 29.700 -0.734 0.000 0.745 70 E HN 0.257 nan 8.360 nan 0.000 0.458 71 A N 1.482 123.917 122.820 -0.641 0.000 1.873 71 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 71 A C 2.444 179.941 177.584 -0.146 0.000 1.186 71 A CA 1.896 53.741 52.037 -0.320 0.000 0.616 71 A CB -0.593 18.020 19.000 -0.645 0.000 0.823 71 A HN 0.264 nan 8.150 nan 0.000 0.442 72 A N -1.561 121.141 122.820 -0.197 0.000 1.908 72 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 72 A C 2.168 179.738 177.584 -0.023 0.000 1.181 72 A CA 1.763 53.736 52.037 -0.107 0.000 0.627 72 A CB -0.816 18.117 19.000 -0.111 0.000 0.818 72 A HN 0.696 nan 8.150 nan 0.000 0.445 73 Y N 0.381 120.620 120.300 -0.100 0.000 2.163 73 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 73 Y C 2.696 178.591 175.900 -0.009 0.000 1.136 73 Y CA 1.149 59.218 58.100 -0.051 0.000 1.147 73 Y CB -0.492 37.937 38.460 -0.051 0.000 0.987 73 Y HN 0.310 nan 8.280 nan 0.000 0.509 74 A N 0.108 123.001 122.820 0.121 0.000 1.877 74 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 74 A C 2.205 179.789 177.584 0.000 0.000 1.186 74 A CA 1.956 54.054 52.037 0.102 0.000 0.620 74 A CB -1.051 18.119 19.000 0.283 0.000 0.822 74 A HN 0.526 nan 8.150 nan 0.000 0.443 75 L N -2.141 119.080 121.223 -0.004 0.000 2.209 75 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 75 L C 2.025 178.855 176.870 -0.066 0.000 1.094 75 L CA 0.762 55.586 54.840 -0.027 0.000 0.790 75 L CB -0.456 41.589 42.059 -0.024 0.000 0.932 75 L HN 0.610 nan 8.230 nan 0.000 0.447 76 G N 1.019 109.759 108.800 -0.101 0.000 2.195 76 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 76 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 76 G C 0.355 175.209 174.900 -0.077 0.000 0.984 76 G CA 0.295 45.325 45.100 -0.117 0.000 0.633 76 G HN 0.530 nan 8.290 nan 0.000 0.525 77 R N -2.131 118.331 120.500 -0.064 0.000 2.765 77 R HA 0.628 4.967 4.340 -0.000 0.000 0.277 77 R C -1.885 174.378 176.300 -0.062 0.000 1.028 77 R CA -0.842 55.226 56.100 -0.053 0.000 0.860 77 R CB 1.115 31.393 30.300 -0.037 0.000 1.270 77 R HN 0.500 nan 8.270 nan 0.000 0.484 78 V N 1.564 121.441 119.914 -0.063 0.000 2.482 78 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 78 V C -0.578 175.482 176.094 -0.057 0.000 1.026 78 V CA -0.460 61.791 62.300 -0.080 0.000 0.856 78 V CB 1.608 33.370 31.823 -0.103 0.000 1.001 78 V HN 0.913 nan 8.190 nan 0.000 0.424 79 D N 2.451 122.818 120.400 -0.055 0.000 2.470 79 D HA 0.199 4.839 4.640 -0.000 0.000 0.238 79 D C 0.064 176.344 176.300 -0.034 0.000 1.054 79 D CA 0.859 54.847 54.000 -0.019 0.000 0.896 79 D CB 2.025 42.843 40.800 0.031 0.000 1.118 79 D HN 0.353 nan 8.370 nan 0.000 0.497 80 V N 1.696 121.543 119.914 -0.112 0.000 2.841 80 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 80 V C -1.157 174.824 176.094 -0.189 0.000 1.090 80 V CA -0.925 61.278 62.300 -0.162 0.000 0.930 80 V CB 2.993 34.615 31.823 -0.335 0.000 1.014 80 V HN -0.025 nan 8.190 nan 0.000 0.425 81 L N 4.957 126.107 121.223 -0.121 0.000 2.381 81 L HA 0.824 5.164 4.340 -0.000 0.000 0.274 81 L C -1.070 175.772 176.870 -0.047 0.000 0.988 81 L CA -0.181 54.611 54.840 -0.080 0.000 0.824 81 L CB 2.062 44.098 42.059 -0.040 0.000 1.263 81 L HN 0.428 nan 8.230 nan 0.000 0.410 82 V N 5.008 124.906 119.914 -0.027 0.000 2.350 82 V HA 0.464 4.584 4.120 -0.000 0.000 0.285 82 V C -0.322 175.795 176.094 0.040 0.000 1.014 82 V CA -0.689 61.624 62.300 0.022 0.000 0.831 82 V CB 1.336 33.193 31.823 0.055 0.000 1.000 82 V HN 0.730 nan 8.190 nan 0.000 0.433 83 N N 4.702 123.423 118.700 0.034 0.000 2.555 83 N HA 0.135 4.875 4.740 -0.000 0.000 0.244 83 N C 0.761 176.289 175.510 0.029 0.000 1.114 83 N CA 0.058 53.125 53.050 0.028 0.000 0.963 83 N CB 0.830 39.327 38.487 0.017 0.000 1.276 83 N HN 0.735 nan 8.380 nan 0.000 0.510 84 N N 1.454 120.173 118.700 0.032 0.000 2.463 84 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 84 N C 0.170 175.700 175.510 0.033 0.000 1.064 84 N CA -0.097 52.977 53.050 0.039 0.000 0.879 84 N CB 0.488 39.006 38.487 0.051 0.000 1.148 84 N HN 0.348 nan 8.380 nan 0.000 0.451 85 A N 1.107 123.937 122.820 0.016 0.000 2.531 85 A HA 0.513 4.832 4.320 -0.000 0.000 0.236 85 A C 0.056 177.655 177.584 0.025 0.000 1.062 85 A CA 0.461 52.506 52.037 0.014 0.000 0.760 85 A CB 0.049 19.040 19.000 -0.015 0.000 0.995 85 A HN 0.502 nan 8.150 nan 0.000 0.501 86 A N 1.501 124.348 122.820 0.045 0.000 2.597 86 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 86 A C -0.562 177.076 177.584 0.091 0.000 1.057 86 A CA 0.028 52.107 52.037 0.070 0.000 0.674 86 A CB 0.526 19.592 19.000 0.111 0.000 1.278 86 A HN 1.939 nan 8.150 nan 0.000 0.416 87 I N -2.663 117.971 120.570 0.106 0.000 3.264 87 I HA 1.013 5.182 4.170 -0.000 0.000 0.315 87 I C -0.212 175.995 176.117 0.150 0.000 1.154 87 I CA -1.184 60.171 61.300 0.092 0.000 0.962 87 I CB 2.037 40.067 38.000 0.049 0.000 1.265 87 I HN 1.315 nan 8.210 nan 0.000 0.463 88 A N 1.387 124.257 122.820 0.082 0.000 2.566 88 A HA 0.969 5.289 4.320 -0.000 0.000 0.292 88 A C -1.265 176.352 177.584 0.056 0.000 1.112 88 A CA -0.436 51.652 52.037 0.084 0.000 0.707 88 A CB 1.774 20.725 19.000 -0.082 0.000 1.302 88 A HN 1.452 nan 8.150 nan 0.000 0.409 89 A N 1.545 124.410 122.820 0.076 0.000 2.457 89 A HA 0.731 5.051 4.320 -0.000 0.000 0.283 89 A C -2.959 174.679 177.584 0.089 0.000 1.166 89 A CA -1.372 50.713 52.037 0.081 0.000 0.740 89 A CB 0.298 19.363 19.000 0.108 0.000 1.181 89 A HN 0.497 nan 8.150 nan 0.000 0.446 90 P HA 0.422 nan 4.420 nan 0.000 0.265 90 P C 0.524 177.871 177.300 0.078 0.000 1.187 90 P CA 1.369 64.506 63.100 0.061 0.000 0.766 90 P CB 0.734 32.461 31.700 0.045 0.000 0.820 91 G N 0.725 109.573 108.800 0.080 0.000 2.528 91 G HA2 0.230 4.190 3.960 -0.000 0.000 0.681 91 G HA3 0.230 4.190 3.960 -0.000 0.000 0.681 91 G C -0.291 174.667 174.900 0.096 0.000 1.340 91 G CA -0.307 44.840 45.100 0.079 0.000 0.855 91 G HN 0.646 nan 8.290 nan 0.000 0.649 92 S N 0.507 116.249 115.700 0.071 0.000 2.661 92 S HA 0.721 5.191 4.470 -0.000 0.000 0.265 92 S C 2.009 176.639 174.600 0.049 0.000 1.225 92 S CA 0.634 58.874 58.200 0.067 0.000 0.986 92 S CB 1.486 64.712 63.200 0.042 0.000 1.008 92 S HN 2.329 nan 8.310 nan 0.000 0.565 93 A N 0.010 122.840 122.820 0.017 0.000 2.070 93 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 93 A C 2.068 179.617 177.584 -0.060 0.000 1.159 93 A CA 1.039 53.039 52.037 -0.061 0.000 0.656 93 A CB -1.097 17.840 19.000 -0.105 0.000 0.800 93 A HN 0.780 nan 8.150 nan 0.000 0.453 94 L N -0.638 120.571 121.223 -0.024 0.000 2.201 94 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 94 L C 2.533 179.395 176.870 -0.013 0.000 1.105 94 L CA 1.726 56.553 54.840 -0.022 0.000 0.775 94 L CB -0.268 41.786 42.059 -0.008 0.000 0.913 94 L HN 0.667 nan 8.230 nan 0.000 0.440 95 T N -5.645 108.911 114.554 0.003 0.000 2.975 95 T HA 0.146 4.496 4.350 -0.000 0.000 0.261 95 T C 0.488 175.204 174.700 0.027 0.000 0.984 95 T CA -0.177 61.930 62.100 0.013 0.000 0.911 95 T CB -0.017 68.864 68.868 0.022 0.000 1.127 95 T HN -0.066 nan 8.240 nan 0.000 0.514 96 V N 3.059 122.998 119.914 0.041 0.000 2.655 96 V HA 0.341 4.461 4.120 -0.000 0.000 0.300 96 V C 0.032 176.160 176.094 0.056 0.000 1.044 96 V CA -0.544 61.805 62.300 0.082 0.000 1.095 96 V CB 0.148 32.069 31.823 0.163 0.000 0.952 96 V HN 0.430 nan 8.190 nan 0.000 0.485 97 R N 5.240 125.786 120.500 0.077 0.000 2.441 97 R HA 0.298 4.638 4.340 -0.000 0.000 0.284 97 R C 1.156 177.515 176.300 0.098 0.000 1.070 97 R CA -0.506 55.630 56.100 0.060 0.000 1.047 97 R CB 0.767 31.102 30.300 0.058 0.000 1.016 97 R HN 0.759 nan 8.270 nan 0.000 0.477 98 L N 3.474 124.730 121.223 0.056 0.000 2.043 98 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 98 L C -0.769 176.203 176.870 0.170 0.000 1.075 98 L CA 1.675 56.568 54.840 0.088 0.000 0.752 98 L CB -0.998 41.074 42.059 0.022 0.000 0.891 98 L HN 0.523 nan 8.230 nan 0.000 0.432 99 P HA -0.147 nan 4.420 nan 0.000 0.216 99 P C 1.302 178.675 177.300 0.121 0.000 1.153 99 P CA 1.089 64.252 63.100 0.105 0.000 0.848 99 P CB 0.052 31.793 31.700 0.068 0.000 0.787 100 E N -1.222 119.056 120.200 0.129 0.000 2.106 100 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 100 E C 1.811 178.509 176.600 0.163 0.000 0.984 100 E CA 0.806 57.279 56.400 0.122 0.000 0.806 100 E CB -1.097 28.670 29.700 0.111 0.000 0.750 100 E HN 0.457 nan 8.360 nan 0.000 0.458 101 W N 2.381 123.696 121.300 0.025 0.000 2.355 101 W HA -0.164 4.495 4.660 -0.000 0.000 0.309 101 W C 1.701 178.234 176.519 0.023 0.000 1.206 101 W CA 1.352 58.714 57.345 0.027 0.000 1.284 101 W CB -0.302 29.172 29.460 0.022 0.000 1.145 101 W HN 0.009 nan 8.180 nan 0.000 0.502 102 R N 0.047 120.680 120.500 0.221 0.000 2.120 102 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 102 R C 2.542 178.825 176.300 -0.028 0.000 1.123 102 R CA 1.629 57.774 56.100 0.075 0.000 0.975 102 R CB -0.624 29.769 30.300 0.155 0.000 0.866 102 R HN 0.173 nan 8.270 nan 0.000 0.446 103 R N 0.797 121.301 120.500 0.005 0.000 2.081 103 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 103 R C 1.998 178.268 176.300 -0.050 0.000 1.131 103 R CA 1.239 57.334 56.100 -0.009 0.000 0.960 103 R CB -0.058 30.254 30.300 0.019 0.000 0.856 103 R HN 0.053 nan 8.270 nan 0.000 0.436 104 V N 1.375 121.236 119.914 -0.088 0.000 2.358 104 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 104 V C 2.364 178.343 176.094 -0.192 0.000 1.047 104 V CA 1.494 63.723 62.300 -0.119 0.000 1.035 104 V CB -0.337 31.407 31.823 -0.133 0.000 0.658 104 V HN 0.349 nan 8.190 nan 0.000 0.452 105 L N -0.189 120.854 121.223 -0.300 0.000 2.093 105 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 105 L C 2.631 179.414 176.870 -0.145 0.000 1.085 105 L CA 1.753 56.424 54.840 -0.282 0.000 0.755 105 L CB -0.496 41.355 42.059 -0.345 0.000 0.904 105 L HN 0.390 nan 8.230 nan 0.000 0.435 106 E N 0.220 120.361 120.200 -0.100 0.000 2.051 106 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 106 E C 2.053 178.631 176.600 -0.036 0.000 0.991 106 E CA 1.474 57.844 56.400 -0.050 0.000 0.799 106 E CB -0.082 29.602 29.700 -0.026 0.000 0.748 106 E HN 0.181 nan 8.360 nan 0.000 0.449 107 V N 1.084 120.974 119.914 -0.039 0.000 2.407 107 V HA -0.145 3.974 4.120 -0.000 0.000 0.245 107 V C 1.632 177.707 176.094 -0.032 0.000 1.041 107 V CA 1.873 64.158 62.300 -0.024 0.000 1.040 107 V CB -0.574 31.241 31.823 -0.014 0.000 0.671 107 V HN 0.262 nan 8.190 nan 0.000 0.455 108 N N -0.681 117.983 118.700 -0.059 0.000 2.416 108 N HA 0.025 4.764 4.740 -0.000 0.000 0.177 108 N C 1.257 176.714 175.510 -0.088 0.000 1.036 108 N CA 0.717 53.720 53.050 -0.077 0.000 0.901 108 N CB 0.371 38.786 38.487 -0.120 0.000 0.976 108 N HN 0.382 nan 8.380 nan 0.000 0.444 109 L N -1.097 120.074 121.223 -0.087 0.000 2.641 109 L HA 0.264 4.604 4.340 -0.000 0.000 0.207 109 L C 1.674 178.519 176.870 -0.042 0.000 1.049 109 L CA 1.113 55.908 54.840 -0.076 0.000 0.866 109 L CB -0.630 41.367 42.059 -0.104 0.000 1.264 109 L HN -0.121 nan 8.230 nan 0.000 0.483 110 T N 0.408 114.939 114.554 -0.038 0.000 2.777 110 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 110 T C 1.837 176.557 174.700 0.032 0.000 1.040 110 T CA 1.336 63.428 62.100 -0.012 0.000 1.141 110 T CB -0.375 68.480 68.868 -0.023 0.000 0.868 110 T HN 0.420 nan 8.240 nan 0.000 0.444 111 A N 2.128 124.965 122.820 0.029 0.000 1.877 111 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 111 A C 0.122 177.739 177.584 0.054 0.000 1.186 111 A CA 1.284 53.356 52.037 0.058 0.000 0.620 111 A CB -1.580 17.435 19.000 0.025 0.000 0.822 111 A HN 0.361 nan 8.150 nan 0.000 0.443 112 P HA -0.168 nan 4.420 nan 0.000 0.218 112 P C 1.835 179.153 177.300 0.030 0.000 1.149 112 P CA 1.174 64.285 63.100 0.019 0.000 0.817 112 P CB -0.160 31.539 31.700 -0.002 0.000 0.785 113 M N -1.130 118.492 119.600 0.037 0.000 2.067 113 M HA -0.212 4.267 4.480 -0.000 0.000 0.260 113 M C 2.099 178.456 176.300 0.096 0.000 1.069 113 M CA 2.019 57.345 55.300 0.043 0.000 1.117 113 M CB -1.490 31.125 32.600 0.025 0.000 1.334 113 M HN 0.081 nan 8.290 nan 0.000 0.407 114 H N -0.074 118.990 119.070 -0.010 0.000 2.321 114 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 114 H C 2.166 177.494 175.328 -0.001 0.000 1.087 114 H CA 1.731 57.775 56.048 -0.006 0.000 1.319 114 H CB 0.035 29.794 29.762 -0.005 0.000 1.379 114 H HN 0.389 nan 8.280 nan 0.000 0.501 115 L N -0.011 121.211 121.223 -0.003 0.000 2.083 115 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 115 L C 2.781 179.630 176.870 -0.035 0.000 1.083 115 L CA 1.004 55.803 54.840 -0.068 0.000 0.752 115 L CB -0.276 41.786 42.059 0.005 0.000 0.899 115 L HN 0.240 nan 8.230 nan 0.000 0.433 116 S N -0.188 115.513 115.700 0.001 0.000 2.368 116 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 116 S C 2.206 176.802 174.600 -0.006 0.000 1.030 116 S CA 1.187 59.386 58.200 -0.002 0.000 0.999 116 S CB -0.249 62.955 63.200 0.007 0.000 0.844 116 S HN 0.508 nan 8.310 nan 0.000 0.459 117 A N 1.453 124.283 122.820 0.016 0.000 1.902 117 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 117 A C 2.116 179.696 177.584 -0.007 0.000 1.181 117 A CA 1.136 53.186 52.037 0.022 0.000 0.623 117 A CB -0.734 18.308 19.000 0.070 0.000 0.818 117 A HN 0.444 nan 8.150 nan 0.000 0.443 118 L N -0.798 120.401 121.223 -0.040 0.000 2.046 118 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 118 L C 3.089 179.907 176.870 -0.087 0.000 1.077 118 L CA 1.155 55.943 54.840 -0.086 0.000 0.747 118 L CB -0.557 41.394 42.059 -0.181 0.000 0.896 118 L HN 0.430 nan 8.230 nan 0.000 0.432 119 A N -0.063 122.706 122.820 -0.085 0.000 1.930 119 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 119 A C 2.543 180.091 177.584 -0.060 0.000 1.175 119 A CA 1.510 53.495 52.037 -0.086 0.000 0.627 119 A CB -0.674 18.281 19.000 -0.076 0.000 0.815 119 A HN 0.386 nan 8.150 nan 0.000 0.443 120 A N 0.144 122.939 122.820 -0.041 0.000 1.908 120 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 120 A C 2.213 179.780 177.584 -0.028 0.000 1.181 120 A CA 1.563 53.583 52.037 -0.028 0.000 0.627 120 A CB -0.508 18.482 19.000 -0.017 0.000 0.818 120 A HN 0.560 nan 8.150 nan 0.000 0.445 121 R N -0.599 119.883 120.500 -0.031 0.000 2.152 121 R HA -0.095 4.244 4.340 -0.000 0.000 0.232 121 R C 1.711 177.990 176.300 -0.034 0.000 1.117 121 R CA 1.256 57.340 56.100 -0.028 0.000 0.981 121 R CB -0.188 30.095 30.300 -0.027 0.000 0.870 121 R HN 0.509 nan 8.270 nan 0.000 0.451 122 E N 0.460 120.631 120.200 -0.047 0.000 2.122 122 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 122 E C 1.966 178.542 176.600 -0.041 0.000 0.977 122 E CA 0.838 57.208 56.400 -0.051 0.000 0.820 122 E CB -0.043 29.612 29.700 -0.074 0.000 0.770 122 E HN 0.351 nan 8.360 nan 0.000 0.462 123 M N 0.310 119.887 119.600 -0.039 0.000 2.213 123 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 123 M C 2.376 178.665 176.300 -0.019 0.000 1.062 123 M CA 1.074 56.358 55.300 -0.028 0.000 1.105 123 M CB -0.243 32.342 32.600 -0.025 0.000 1.385 123 M HN -0.043 nan 8.290 nan 0.000 0.417 124 R N 1.268 121.757 120.500 -0.019 0.000 2.127 124 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 124 R C 1.717 178.010 176.300 -0.012 0.000 1.134 124 R CA 1.549 57.642 56.100 -0.013 0.000 0.975 124 R CB -0.045 30.247 30.300 -0.013 0.000 0.865 124 R HN 0.343 nan 8.270 nan 0.000 0.447 125 K N -0.008 120.382 120.400 -0.016 0.000 2.283 125 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 125 K C 1.457 178.049 176.600 -0.013 0.000 1.048 125 K CA 1.348 57.626 56.287 -0.015 0.000 0.948 125 K CB 0.296 32.785 32.500 -0.019 0.000 0.742 125 K HN 0.229 nan 8.250 nan 0.000 0.458 126 V N -3.518 116.388 119.914 -0.012 0.000 3.214 126 V HA 0.449 4.569 4.120 -0.000 0.000 0.330 126 V C 0.724 176.816 176.094 -0.003 0.000 1.403 126 V CA 0.025 62.320 62.300 -0.008 0.000 1.143 126 V CB -0.053 31.765 31.823 -0.008 0.000 1.098 126 V HN 0.336 nan 8.190 nan 0.000 0.463 127 G N -1.083 107.715 108.800 -0.003 0.000 2.143 127 G HA2 0.254 4.214 3.960 -0.000 0.000 0.249 127 G HA3 0.254 4.214 3.960 -0.000 0.000 0.249 127 G C 0.980 175.882 174.900 0.002 0.000 0.981 127 G CA 0.134 45.234 45.100 -0.000 0.000 0.665 127 G HN 2.353 nan 8.290 nan 0.000 0.528 128 G N -2.365 106.435 108.800 0.000 0.000 2.331 128 G HA2 0.622 4.582 3.960 -0.000 0.000 0.479 128 G HA3 0.622 4.582 3.960 -0.000 0.000 0.479 128 G C 0.548 175.451 174.900 0.006 0.000 1.262 128 G CA 0.885 45.986 45.100 0.002 0.000 1.029 128 G HN 2.504 nan 8.290 nan 0.000 0.487 129 G N -1.798 107.009 108.800 0.011 0.000 2.399 129 G HA2 0.838 4.798 3.960 -0.000 0.000 0.256 129 G HA3 0.838 4.798 3.960 -0.000 0.000 0.256 129 G C -0.735 174.180 174.900 0.025 0.000 1.236 129 G CA 1.230 46.343 45.100 0.022 0.000 0.914 129 G HN 2.594 nan 8.290 nan 0.000 0.482 130 A N -0.862 121.975 122.820 0.029 0.000 2.549 130 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 130 A C -1.311 176.280 177.584 0.012 0.000 1.061 130 A CA -0.499 51.557 52.037 0.030 0.000 0.690 130 A CB 1.312 20.355 19.000 0.072 0.000 1.287 130 A HN 1.005 nan 8.150 nan 0.000 0.402 131 I N 1.308 121.884 120.570 0.010 0.000 2.545 131 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 131 I C -1.066 175.063 176.117 0.021 0.000 1.040 131 I CA -1.007 60.296 61.300 0.005 0.000 1.068 131 I CB 2.267 40.265 38.000 -0.002 0.000 1.251 131 I HN 0.334 nan 8.210 nan 0.000 0.424 132 V N 5.301 125.234 119.914 0.032 0.000 2.483 132 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 132 V C -0.477 175.641 176.094 0.040 0.000 1.027 132 V CA -0.810 61.519 62.300 0.048 0.000 0.855 132 V CB 1.832 33.707 31.823 0.087 0.000 0.995 132 V HN 0.622 nan 8.190 nan 0.000 0.424 133 N N 2.857 121.574 118.700 0.028 0.000 2.438 133 N HA 0.429 5.168 4.740 -0.000 0.000 0.282 133 N C -0.538 174.986 175.510 0.024 0.000 1.037 133 N CA -0.358 52.703 53.050 0.019 0.000 0.942 133 N CB 2.347 40.835 38.487 0.001 0.000 1.136 133 N HN 0.399 nan 8.380 nan 0.000 0.481 134 V N 2.266 122.195 119.914 0.026 0.000 2.339 134 V HA 0.347 4.467 4.120 -0.000 0.000 0.261 134 V C 0.956 177.056 176.094 0.011 0.000 1.058 134 V CA -0.288 62.031 62.300 0.033 0.000 0.897 134 V CB -0.019 31.833 31.823 0.048 0.000 1.052 134 V HN 0.777 nan 8.190 nan 0.000 0.480 135 A N 4.234 127.056 122.820 0.002 0.000 3.591 135 A HA 0.895 5.215 4.320 -0.000 0.000 0.163 135 A C 0.468 178.048 177.584 -0.007 0.000 1.876 135 A CA 0.277 52.294 52.037 -0.033 0.000 1.380 135 A CB 0.848 19.826 19.000 -0.037 0.000 1.777 135 A HN 0.876 nan 8.150 nan 0.000 0.720 136 S N -3.660 112.038 115.700 -0.003 0.000 2.633 136 S HA 0.290 4.760 4.470 -0.000 0.000 0.271 136 S C 0.407 175.046 174.600 0.064 0.000 1.112 136 S CA 0.090 58.322 58.200 0.054 0.000 0.828 136 S CB 0.625 63.886 63.200 0.102 0.000 1.086 136 S HN 1.759 nan 8.310 nan 0.000 0.461 137 V N 1.419 121.393 119.914 0.101 0.000 2.759 137 V HA 0.022 4.142 4.120 -0.000 0.000 0.256 137 V C 1.641 177.848 176.094 0.188 0.000 1.080 137 V CA 1.694 64.084 62.300 0.151 0.000 1.101 137 V CB -1.000 30.892 31.823 0.115 0.000 0.698 137 V HN 0.806 nan 8.190 nan 0.000 0.477 138 Q N 0.910 120.797 119.800 0.144 0.000 2.431 138 Q HA 0.170 4.510 4.340 -0.000 0.000 0.210 138 Q C 1.858 177.879 176.000 0.036 0.000 0.958 138 Q CA 0.676 56.570 55.803 0.152 0.000 0.957 138 Q CB 0.241 29.148 28.738 0.281 0.000 1.007 138 Q HN 0.816 nan 8.270 nan 0.000 0.511 139 G N -0.631 108.161 108.800 -0.013 0.000 2.939 139 G HA2 0.105 4.065 3.960 -0.000 0.000 0.216 139 G HA3 0.105 4.065 3.960 -0.000 0.000 0.216 139 G C 1.093 175.935 174.900 -0.097 0.000 1.125 139 G CA -0.119 44.929 45.100 -0.087 0.000 0.766 139 G HN 0.166 nan 8.290 nan 0.000 0.541 140 L N -1.131 120.035 121.223 -0.095 0.000 2.575 140 L HA 0.500 4.839 4.340 -0.000 0.000 0.228 140 L C 0.003 176.461 176.870 -0.688 0.000 1.075 140 L CA 0.150 54.786 54.840 -0.340 0.000 0.867 140 L CB 0.312 42.196 42.059 -0.292 0.000 1.097 140 L HN 0.021 nan 8.230 nan 0.000 0.485 141 F N -1.010 118.951 119.950 0.018 0.000 2.692 141 F HA 0.726 5.253 4.527 -0.000 0.000 0.320 141 F C 0.083 175.907 175.800 0.040 0.000 1.123 141 F CA -0.948 57.076 58.000 0.040 0.000 0.961 141 F CB 1.262 40.292 39.000 0.050 0.000 1.383 141 F HN -0.324 nan 8.300 nan 0.000 0.483 142 A N 0.177 123.150 122.820 0.254 0.000 2.387 142 A HA 0.867 5.187 4.320 -0.000 0.000 0.298 142 A C -1.223 176.443 177.584 0.136 0.000 1.165 142 A CA -0.517 51.618 52.037 0.162 0.000 0.814 142 A CB 1.837 20.911 19.000 0.123 0.000 1.357 142 A HN 0.803 nan 8.150 nan 0.000 0.443 143 E N -0.217 120.045 120.200 0.104 0.000 2.429 143 E HA 0.490 4.839 4.350 -0.000 0.000 0.276 143 E C -1.123 175.516 176.600 0.065 0.000 0.953 143 E CA -0.860 55.578 56.400 0.063 0.000 0.787 143 E CB 0.900 30.615 29.700 0.026 0.000 1.307 143 E HN 0.598 nan 8.360 nan 0.000 0.458 144 Q N 0.744 120.573 119.800 0.049 0.000 2.394 144 Q HA 0.063 4.403 4.340 -0.000 0.000 0.248 144 Q C -0.539 175.496 176.000 0.057 0.000 0.992 144 Q CA -0.060 55.774 55.803 0.052 0.000 0.888 144 Q CB 0.495 29.258 28.738 0.042 0.000 1.257 144 Q HN 0.537 nan 8.270 nan 0.000 0.462 145 E N 1.218 121.456 120.200 0.062 0.000 2.360 145 E HA -0.251 4.099 4.350 -0.000 0.000 0.238 145 E C -0.735 175.913 176.600 0.080 0.000 1.186 145 E CA 0.741 57.181 56.400 0.067 0.000 0.719 145 E CB -1.295 28.438 29.700 0.055 0.000 1.236 145 E HN 0.595 nan 8.360 nan 0.000 0.386 146 N N -1.581 117.182 118.700 0.104 0.000 2.595 146 N HA 0.343 5.083 4.740 -0.000 0.000 0.291 146 N C 0.670 176.293 175.510 0.187 0.000 1.706 146 N CA 0.649 53.776 53.050 0.128 0.000 0.867 146 N CB 0.393 38.941 38.487 0.101 0.000 1.414 146 N HN 0.134 nan 8.380 nan 0.000 0.492 147 A N 0.507 123.450 122.820 0.206 0.000 1.873 147 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 147 A C 2.277 180.065 177.584 0.341 0.000 1.193 147 A CA 2.194 54.404 52.037 0.289 0.000 0.629 147 A CB -0.935 18.257 19.000 0.320 0.000 0.826 147 A HN 0.411 nan 8.150 nan 0.000 0.447 148 A N -1.811 121.200 122.820 0.318 0.000 1.883 148 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 148 A C 2.195 179.724 177.584 -0.092 0.000 1.186 148 A CA 1.848 53.852 52.037 -0.056 0.000 0.624 148 A CB -0.882 18.125 19.000 0.011 0.000 0.822 148 A HN 0.747 nan 8.150 nan 0.000 0.444 149 Y N 1.019 121.285 120.300 -0.056 0.000 2.145 149 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 149 Y C 2.181 178.056 175.900 -0.042 0.000 1.145 149 Y CA 2.174 60.242 58.100 -0.053 0.000 1.148 149 Y CB -0.536 37.917 38.460 -0.011 0.000 0.981 149 Y HN 0.474 nan 8.280 nan 0.000 0.507 150 N N -0.393 118.369 118.700 0.104 0.000 2.142 150 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 150 N C 1.952 177.434 175.510 -0.047 0.000 1.023 150 N CA 0.864 53.930 53.050 0.028 0.000 0.852 150 N CB -0.290 38.264 38.487 0.112 0.000 0.998 150 N HN 0.426 nan 8.380 nan 0.000 0.424 151 A N 0.931 123.734 122.820 -0.027 0.000 1.898 151 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 151 A C 2.323 179.812 177.584 -0.159 0.000 1.181 151 A CA 1.818 53.827 52.037 -0.047 0.000 0.620 151 A CB -0.783 18.234 19.000 0.030 0.000 0.819 151 A HN 0.406 nan 8.150 nan 0.000 0.442 152 S N -0.337 115.205 115.700 -0.264 0.000 2.368 152 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 152 S C 1.830 176.286 174.600 -0.240 0.000 1.029 152 S CA 1.303 59.343 58.200 -0.267 0.000 0.988 152 S CB -0.246 62.774 63.200 -0.300 0.000 0.838 152 S HN 0.406 nan 8.310 nan 0.000 0.462 153 K N 1.453 121.664 120.400 -0.315 0.000 2.155 153 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 153 K C 2.335 178.827 176.600 -0.180 0.000 1.052 153 K CA 1.120 57.227 56.287 -0.300 0.000 0.948 153 K CB -1.193 31.031 32.500 -0.459 0.000 0.728 153 K HN 0.544 nan 8.250 nan 0.000 0.448 154 G N 0.764 109.476 108.800 -0.147 0.000 2.402 154 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.216 154 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.216 154 G C 1.666 176.514 174.900 -0.088 0.000 1.162 154 G CA 1.004 46.043 45.100 -0.102 0.000 0.777 154 G HN 0.409 nan 8.290 nan 0.000 0.539 155 G N 0.703 109.448 108.800 -0.092 0.000 2.408 155 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 155 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 155 G C 1.719 176.575 174.900 -0.073 0.000 1.150 155 G CA 0.925 45.981 45.100 -0.074 0.000 0.776 155 G HN 0.386 nan 8.290 nan 0.000 0.542 156 L N 0.847 122.015 121.223 -0.092 0.000 2.083 156 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 156 L C 2.865 179.699 176.870 -0.061 0.000 1.083 156 L CA 1.213 56.007 54.840 -0.077 0.000 0.752 156 L CB -0.366 41.636 42.059 -0.095 0.000 0.899 156 L HN 0.079 nan 8.230 nan 0.000 0.433 157 V N -0.068 119.805 119.914 -0.069 0.000 2.295 157 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 157 V C 2.341 178.407 176.094 -0.047 0.000 1.049 157 V CA 2.042 64.309 62.300 -0.056 0.000 1.024 157 V CB -0.804 30.979 31.823 -0.067 0.000 0.648 157 V HN 0.531 nan 8.190 nan 0.000 0.447 158 N N -0.288 118.383 118.700 -0.048 0.000 2.409 158 N HA -0.077 4.662 4.740 -0.000 0.000 0.179 158 N C 1.456 176.947 175.510 -0.033 0.000 1.032 158 N CA 0.583 53.609 53.050 -0.039 0.000 0.898 158 N CB -0.153 38.312 38.487 -0.037 0.000 0.971 158 N HN 0.386 nan 8.380 nan 0.000 0.441 159 L N 0.230 121.432 121.223 -0.035 0.000 2.141 159 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 159 L C 1.766 178.621 176.870 -0.024 0.000 1.094 159 L CA 1.648 56.471 54.840 -0.028 0.000 0.763 159 L CB -1.128 40.913 42.059 -0.030 0.000 0.908 159 L HN 0.062 nan 8.230 nan 0.000 0.437 160 T N -0.242 114.296 114.554 -0.026 0.000 2.788 160 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 160 T C 1.972 176.659 174.700 -0.023 0.000 1.044 160 T CA 1.676 63.763 62.100 -0.022 0.000 1.139 160 T CB -0.183 68.673 68.868 -0.020 0.000 0.867 160 T HN 0.407 nan 8.240 nan 0.000 0.454 161 R N 0.763 121.247 120.500 -0.026 0.000 2.075 161 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 161 R C 2.943 179.228 176.300 -0.025 0.000 1.126 161 R CA 1.369 57.452 56.100 -0.028 0.000 0.963 161 R CB -0.532 29.751 30.300 -0.029 0.000 0.858 161 R HN 0.290 nan 8.270 nan 0.000 0.435 162 S N 1.174 116.861 115.700 -0.022 0.000 2.356 162 S HA -0.099 4.370 4.470 -0.000 0.000 0.223 162 S C 2.019 176.609 174.600 -0.017 0.000 1.032 162 S CA 1.053 59.242 58.200 -0.019 0.000 1.005 162 S CB -0.165 63.024 63.200 -0.017 0.000 0.867 162 S HN 0.213 nan 8.310 nan 0.000 0.449 163 L N 1.152 122.365 121.223 -0.016 0.000 2.083 163 L HA -0.069 4.270 4.340 -0.000 0.000 0.209 163 L C 3.009 179.868 176.870 -0.018 0.000 1.083 163 L CA 1.195 56.027 54.840 -0.014 0.000 0.752 163 L CB -0.747 41.305 42.059 -0.011 0.000 0.899 163 L HN 0.446 nan 8.230 nan 0.000 0.433 164 A N 0.219 123.025 122.820 -0.023 0.000 1.908 164 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 164 A C 2.252 179.817 177.584 -0.031 0.000 1.181 164 A CA 1.514 53.533 52.037 -0.031 0.000 0.627 164 A CB -0.650 18.327 19.000 -0.040 0.000 0.818 164 A HN 0.366 nan 8.150 nan 0.000 0.445 165 L N -0.723 120.483 121.223 -0.028 0.000 2.027 165 L HA -0.138 4.201 4.340 -0.000 0.000 0.206 165 L C 1.909 178.768 176.870 -0.018 0.000 1.074 165 L CA 1.397 56.222 54.840 -0.025 0.000 0.745 165 L CB -0.636 41.410 42.059 -0.022 0.000 0.898 165 L HN 0.286 nan 8.230 nan 0.000 0.433 166 D N -0.022 120.368 120.400 -0.015 0.000 2.269 166 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 166 D C 2.162 178.456 176.300 -0.010 0.000 0.963 166 D CA 1.017 55.011 54.000 -0.011 0.000 0.864 166 D CB 0.229 41.023 40.800 -0.009 0.000 0.936 166 D HN 0.321 nan 8.370 nan 0.000 0.505 167 L N 0.192 121.407 121.223 -0.012 0.000 2.585 167 L HA 0.235 4.575 4.340 -0.000 0.000 0.226 167 L C 2.287 179.150 176.870 -0.011 0.000 1.113 167 L CA -0.024 54.809 54.840 -0.011 0.000 0.876 167 L CB -0.023 42.030 42.059 -0.011 0.000 1.072 167 L HN -0.107 nan 8.230 nan 0.000 0.468 168 A N 1.493 124.305 122.820 -0.015 0.000 1.917 168 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 168 A C -0.092 177.489 177.584 -0.005 0.000 1.182 168 A CA 1.621 53.650 52.037 -0.014 0.000 0.633 168 A CB -1.586 17.401 19.000 -0.021 0.000 0.819 168 A HN 0.264 nan 8.150 nan 0.000 0.448 169 P HA -0.078 nan 4.420 nan 0.000 0.219 169 P C 0.682 177.982 177.300 -0.000 0.000 1.146 169 P CA 0.737 63.836 63.100 -0.001 0.000 0.808 169 P CB -0.011 31.688 31.700 -0.002 0.000 0.779 170 L N -1.667 119.555 121.223 -0.002 0.000 2.611 170 L HA 0.213 4.553 4.340 -0.000 0.000 0.229 170 L C 0.598 177.467 176.870 -0.001 0.000 1.137 170 L CA 0.449 55.287 54.840 -0.003 0.000 0.901 170 L CB -0.873 41.183 42.059 -0.005 0.000 1.098 170 L HN -0.117 nan 8.230 nan 0.000 0.456 171 R N -0.355 120.146 120.500 0.001 0.000 3.531 171 R HA -0.165 4.175 4.340 -0.000 0.000 0.280 171 R C -0.450 175.852 176.300 0.003 0.000 1.130 171 R CA 0.445 56.548 56.100 0.005 0.000 0.757 171 R CB -2.199 28.106 30.300 0.008 0.000 1.218 171 R HN 0.262 nan 8.270 nan 0.000 0.454 172 I N 0.888 121.456 120.570 -0.002 0.000 2.389 172 I HA 0.316 4.485 4.170 -0.000 0.000 0.288 172 I C 0.578 176.690 176.117 -0.009 0.000 0.999 172 I CA -0.707 60.591 61.300 -0.004 0.000 1.129 172 I CB 1.655 39.651 38.000 -0.007 0.000 1.288 172 I HN 0.027 nan 8.210 nan 0.000 0.444 173 R N 4.696 125.191 120.500 -0.008 0.000 2.457 173 R HA 0.735 5.075 4.340 -0.000 0.000 0.284 173 R C -1.129 175.162 176.300 -0.014 0.000 1.024 173 R CA -0.723 55.365 56.100 -0.020 0.000 1.025 173 R CB 2.009 32.294 30.300 -0.025 0.000 1.063 173 R HN 0.326 nan 8.270 nan 0.000 0.493 174 V N 3.141 123.042 119.914 -0.021 0.000 2.569 174 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 174 V C -0.548 175.538 176.094 -0.014 0.000 1.044 174 V CA -0.918 61.374 62.300 -0.013 0.000 0.874 174 V CB 1.690 33.505 31.823 -0.014 0.000 1.002 174 V HN 0.811 nan 8.190 nan 0.000 0.424 175 N N 1.943 120.642 118.700 -0.001 0.000 2.697 175 N HA 0.896 5.636 4.740 -0.000 0.000 0.272 175 N C -0.854 174.667 175.510 0.018 0.000 1.381 175 N CA -0.461 52.593 53.050 0.006 0.000 0.797 175 N CB 2.778 41.273 38.487 0.013 0.000 1.523 175 N HN 0.805 nan 8.380 nan 0.000 0.518 176 A N 0.107 122.941 122.820 0.023 0.000 2.539 176 A HA 0.673 4.992 4.320 -0.000 0.000 0.296 176 A C -0.685 176.924 177.584 0.042 0.000 1.073 176 A CA -0.636 51.417 52.037 0.027 0.000 0.700 176 A CB 1.074 20.079 19.000 0.008 0.000 1.296 176 A HN 0.367 nan 8.150 nan 0.000 0.405 177 V N -1.560 118.382 119.914 0.047 0.000 2.630 177 V HA 0.919 5.039 4.120 -0.000 0.000 0.305 177 V C 0.172 176.293 176.094 0.045 0.000 1.046 177 V CA -0.263 62.070 62.300 0.056 0.000 0.934 177 V CB 1.421 33.283 31.823 0.065 0.000 1.003 177 V HN 1.851 nan 8.190 nan 0.000 0.451 178 A N 4.275 127.125 122.820 0.050 0.000 2.842 178 A HA 0.819 5.139 4.320 -0.000 0.000 0.339 178 A C -2.733 174.889 177.584 0.064 0.000 1.177 178 A CA -1.655 50.413 52.037 0.052 0.000 0.797 178 A CB 0.337 19.368 19.000 0.052 0.000 1.094 178 A HN 0.737 nan 8.150 nan 0.000 0.474 179 P HA 0.329 nan 4.420 nan 0.000 0.272 179 P C 0.852 178.204 177.300 0.087 0.000 1.223 179 P CA 0.274 63.418 63.100 0.074 0.000 0.784 179 P CB 1.263 33.006 31.700 0.072 0.000 0.923 180 G N 0.773 109.637 108.800 0.106 0.000 2.630 180 G HA2 0.498 4.458 3.960 -0.000 0.000 0.223 180 G HA3 0.498 4.458 3.960 -0.000 0.000 0.223 180 G C -0.717 174.289 174.900 0.177 0.000 1.434 180 G CA -0.561 44.631 45.100 0.153 0.000 1.057 180 G HN 0.576 nan 8.290 nan 0.000 0.570 181 A N -0.198 122.826 122.820 0.340 0.000 2.444 181 A HA 0.494 4.814 4.320 -0.000 0.000 0.273 181 A C -0.209 177.436 177.584 0.102 0.000 1.136 181 A CA 0.046 52.208 52.037 0.209 0.000 0.799 181 A CB -0.326 18.861 19.000 0.311 0.000 1.081 181 A HN 0.334 nan 8.150 nan 0.000 0.509 182 I N 2.105 122.732 120.570 0.094 0.000 2.441 182 I HA 0.344 4.514 4.170 -0.000 0.000 0.295 182 I C 0.863 177.024 176.117 0.073 0.000 0.994 182 I CA -0.720 60.611 61.300 0.052 0.000 1.144 182 I CB 1.279 39.307 38.000 0.047 0.000 1.314 182 I HN 0.679 nan 8.210 nan 0.000 0.445 183 A N 5.113 127.960 122.820 0.044 0.000 3.052 183 A HA 0.355 4.675 4.320 -0.000 0.000 0.266 183 A C 0.844 178.449 177.584 0.034 0.000 1.855 183 A CA -0.179 51.884 52.037 0.043 0.000 1.473 183 A CB -1.209 17.802 19.000 0.018 0.000 1.038 183 A HN 0.805 nan 8.150 nan 0.000 0.619 184 T N -2.481 112.101 114.554 0.048 0.000 2.923 184 T HA 0.453 4.802 4.350 -0.000 0.000 0.281 184 T C 0.803 175.521 174.700 0.030 0.000 0.995 184 T CA -0.340 61.782 62.100 0.036 0.000 0.985 184 T CB 0.825 69.720 68.868 0.044 0.000 1.114 184 T HN 0.331 nan 8.240 nan 0.000 0.548 185 E N 0.616 120.828 120.200 0.019 0.000 2.085 185 E HA -0.052 4.297 4.350 -0.000 0.000 0.194 185 E C 2.365 178.975 176.600 0.017 0.000 0.994 185 E CA 1.747 58.154 56.400 0.011 0.000 0.801 185 E CB -0.850 28.852 29.700 0.005 0.000 0.743 185 E HN 0.764 nan 8.360 nan 0.000 0.453 186 A N 0.341 123.178 122.820 0.028 0.000 1.908 186 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 186 A C 2.483 180.102 177.584 0.057 0.000 1.181 186 A CA 1.557 53.615 52.037 0.035 0.000 0.627 186 A CB -0.696 18.326 19.000 0.037 0.000 0.818 186 A HN 0.171 nan 8.150 nan 0.000 0.445 187 V N -0.021 119.946 119.914 0.087 0.000 2.453 187 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 187 V C 2.496 178.617 176.094 0.045 0.000 1.048 187 V CA 1.640 64.033 62.300 0.155 0.000 1.049 187 V CB -0.594 31.366 31.823 0.228 0.000 0.672 187 V HN 0.561 nan 8.190 nan 0.000 0.457 188 L N 0.033 121.263 121.223 0.011 0.000 2.131 188 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 188 L C 2.536 179.369 176.870 -0.062 0.000 1.092 188 L CA 1.886 56.702 54.840 -0.041 0.000 0.759 188 L CB -0.497 41.548 42.059 -0.025 0.000 0.903 188 L HN 0.481 nan 8.230 nan 0.000 0.435 189 E N 0.741 120.922 120.200 -0.032 0.000 2.046 189 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 189 E C 2.270 178.840 176.600 -0.051 0.000 0.982 189 E CA 1.128 57.507 56.400 -0.034 0.000 0.800 189 E CB -0.014 29.679 29.700 -0.011 0.000 0.756 189 E HN 0.390 nan 8.360 nan 0.000 0.449 190 A N 1.220 124.021 122.820 -0.032 0.000 1.940 190 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 190 A C 2.187 179.660 177.584 -0.185 0.000 1.176 190 A CA 1.515 53.533 52.037 -0.031 0.000 0.631 190 A CB -0.643 18.430 19.000 0.121 0.000 0.814 190 A HN 0.384 nan 8.150 nan 0.000 0.446 191 I N -0.615 119.757 120.570 -0.330 0.000 2.233 191 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 191 I C 2.937 178.898 176.117 -0.261 0.000 1.093 191 I CA 0.980 61.996 61.300 -0.472 0.000 1.380 191 I CB -0.348 37.344 38.000 -0.514 0.000 1.067 191 I HN 0.342 nan 8.210 nan 0.000 0.413 192 A N 0.675 123.393 122.820 -0.171 0.000 2.019 192 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 192 A C 2.120 179.651 177.584 -0.088 0.000 1.164 192 A CA 1.252 53.221 52.037 -0.113 0.000 0.644 192 A CB -0.640 18.312 19.000 -0.080 0.000 0.805 192 A HN 0.445 nan 8.150 nan 0.000 0.449 193 L N 0.621 121.795 121.223 -0.082 0.000 2.592 193 L HA 0.073 4.412 4.340 -0.000 0.000 0.227 193 L C 1.053 177.892 176.870 -0.052 0.000 1.127 193 L CA 0.132 54.940 54.840 -0.054 0.000 0.884 193 L CB -0.312 41.726 42.059 -0.034 0.000 1.065 193 L HN 0.447 nan 8.230 nan 0.000 0.457 194 S N -1.049 114.602 115.700 -0.080 0.000 2.603 194 S HA 0.250 4.720 4.470 -0.000 0.000 0.268 194 S C -1.627 172.942 174.600 -0.052 0.000 1.317 194 S CA -1.087 57.074 58.200 -0.065 0.000 1.012 194 S CB 1.095 64.231 63.200 -0.106 0.000 0.926 194 S HN -0.135 nan 8.310 nan 0.000 0.539 195 P HA -0.079 nan 4.420 nan 0.000 0.216 195 P C 0.055 177.336 177.300 -0.032 0.000 1.154 195 P CA 1.555 64.641 63.100 -0.024 0.000 0.865 195 P CB 0.030 31.724 31.700 -0.010 0.000 0.789 196 D N -2.799 117.576 120.400 -0.041 0.000 2.412 196 D HA 0.165 4.805 4.640 -0.000 0.000 0.276 196 D C -2.000 174.255 176.300 -0.076 0.000 1.196 196 D CA -2.317 51.656 54.000 -0.046 0.000 0.905 196 D CB 0.488 41.270 40.800 -0.030 0.000 1.081 196 D HN -0.099 nan 8.370 nan 0.000 0.502 197 P HA -0.178 nan 4.420 nan 0.000 0.216 197 P C 1.244 178.467 177.300 -0.128 0.000 1.157 197 P CA 1.055 64.076 63.100 -0.131 0.000 0.880 197 P CB 0.473 32.108 31.700 -0.107 0.000 0.791 198 E N -0.636 119.514 120.200 -0.084 0.000 2.058 198 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 198 E C 2.240 178.803 176.600 -0.062 0.000 0.997 198 E CA 1.088 57.449 56.400 -0.066 0.000 0.801 198 E CB -0.166 29.509 29.700 -0.042 0.000 0.746 198 E HN -0.139 nan 8.360 nan 0.000 0.450 199 R N 0.357 120.825 120.500 -0.052 0.000 2.073 199 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 199 R C 2.209 178.481 176.300 -0.046 0.000 1.134 199 R CA 2.393 58.474 56.100 -0.032 0.000 0.952 199 R CB -1.070 29.220 30.300 -0.017 0.000 0.850 199 R HN 0.139 nan 8.270 nan 0.000 0.433 200 T N 0.618 115.104 114.554 -0.112 0.000 2.684 200 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 200 T C 1.720 176.228 174.700 -0.319 0.000 1.036 200 T CA 1.866 63.829 62.100 -0.228 0.000 1.148 200 T CB -0.364 68.274 68.868 -0.383 0.000 0.863 200 T HN 0.245 nan 8.240 nan 0.000 0.436 201 R N 1.274 121.611 120.500 -0.270 0.000 2.083 201 R HA -0.020 4.320 4.340 -0.000 0.000 0.237 201 R C 2.460 178.758 176.300 -0.003 0.000 1.137 201 R CA 1.565 57.562 56.100 -0.172 0.000 0.951 201 R CB -0.283 29.942 30.300 -0.125 0.000 0.851 201 R HN 0.325 nan 8.270 nan 0.000 0.434 202 R N 0.145 120.647 120.500 0.003 0.000 2.091 202 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 202 R C 1.791 178.156 176.300 0.109 0.000 1.136 202 R CA 1.701 57.831 56.100 0.050 0.000 0.959 202 R CB -0.448 29.869 30.300 0.028 0.000 0.856 202 R HN 0.386 nan 8.270 nan 0.000 0.437 203 D N -0.405 120.076 120.400 0.135 0.000 2.117 203 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 203 D C 1.744 178.239 176.300 0.326 0.000 0.987 203 D CA 0.990 55.114 54.000 0.208 0.000 0.829 203 D CB -0.243 40.696 40.800 0.233 0.000 0.961 203 D HN 0.242 nan 8.370 nan 0.000 0.460 204 W N 1.921 123.245 121.300 0.040 0.000 2.381 204 W HA -0.028 4.632 4.660 -0.000 0.000 0.301 204 W C 2.361 178.979 176.519 0.165 0.000 1.205 204 W CA 0.365 57.754 57.345 0.074 0.000 1.285 204 W CB -0.841 28.666 29.460 0.079 0.000 1.133 204 W HN 0.127 nan 8.180 nan 0.000 0.521 205 E N -0.252 120.170 120.200 0.370 0.000 2.077 205 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 205 E C 1.324 178.105 176.600 0.302 0.000 0.989 205 E CA 1.455 58.037 56.400 0.304 0.000 0.800 205 E CB -0.403 29.390 29.700 0.154 0.000 0.746 205 E HN 0.149 nan 8.360 nan 0.000 0.452 206 D N 0.478 120.986 120.400 0.180 0.000 2.378 206 D HA -0.056 4.584 4.640 -0.000 0.000 0.227 206 D C 1.568 177.885 176.300 0.028 0.000 1.012 206 D CA 0.446 54.506 54.000 0.101 0.000 0.905 206 D CB 0.043 40.886 40.800 0.072 0.000 0.895 206 D HN 0.192 nan 8.370 nan 0.000 0.532 207 L N -0.113 121.085 121.223 -0.042 0.000 2.478 207 L HA -0.037 4.303 4.340 -0.000 0.000 0.223 207 L C 0.109 176.726 176.870 -0.421 0.000 1.140 207 L CA 0.611 55.282 54.840 -0.282 0.000 0.842 207 L CB -0.112 41.675 42.059 -0.453 0.000 0.953 207 L HN 0.024 nan 8.230 nan 0.000 0.452 208 H N -2.289 116.766 119.070 -0.025 0.000 2.499 208 H HA 0.388 4.944 4.556 -0.000 0.000 0.340 208 H C 0.846 176.159 175.328 -0.026 0.000 1.148 208 H CA -0.105 55.923 56.048 -0.033 0.000 1.215 208 H CB 1.444 31.197 29.762 -0.014 0.000 1.529 208 H HN -0.099 nan 8.280 nan 0.000 0.510 209 A N 2.254 125.119 122.820 0.074 0.000 1.972 209 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 209 A C 1.701 179.312 177.584 0.045 0.000 1.169 209 A CA 1.159 53.216 52.037 0.034 0.000 0.635 209 A CB -0.593 18.411 19.000 0.007 0.000 0.810 209 A HN 0.702 nan 8.150 nan 0.000 0.446 210 L N -1.452 119.808 121.223 0.063 0.000 2.610 210 L HA 0.042 4.382 4.340 -0.000 0.000 0.232 210 L C 0.441 177.333 176.870 0.037 0.000 1.149 210 L CA 0.019 54.879 54.840 0.033 0.000 0.872 210 L CB -0.285 41.780 42.059 0.009 0.000 0.992 210 L HN 0.380 nan 8.230 nan 0.000 0.447 211 R N 1.317 121.862 120.500 0.075 0.000 3.333 211 R HA -0.202 4.138 4.340 -0.000 0.000 0.256 211 R C -0.219 176.113 176.300 0.053 0.000 1.010 211 R CA 0.622 56.769 56.100 0.079 0.000 0.680 211 R CB -1.779 28.551 30.300 0.050 0.000 1.102 211 R HN 0.596 nan 8.270 nan 0.000 0.440 212 R N -1.517 118.996 120.500 0.021 0.000 2.712 212 R HA 0.488 4.828 4.340 -0.000 0.000 0.272 212 R C -0.988 175.208 176.300 -0.173 0.000 1.032 212 R CA -1.204 54.876 56.100 -0.032 0.000 0.874 212 R CB 0.939 31.216 30.300 -0.038 0.000 1.256 212 R HN -0.009 nan 8.270 nan 0.000 0.468 213 L N 1.046 122.193 121.223 -0.126 0.000 2.439 213 L HA 0.499 4.839 4.340 -0.000 0.000 0.261 213 L C 1.049 177.808 176.870 -0.184 0.000 1.153 213 L CA -0.359 54.365 54.840 -0.192 0.000 0.808 213 L CB 1.024 43.072 42.059 -0.017 0.000 1.126 213 L HN 0.914 nan 8.230 nan 0.000 0.460 214 G N 1.007 109.693 108.800 -0.190 0.000 2.562 214 G HA2 0.367 4.327 3.960 -0.000 0.000 0.275 214 G HA3 0.367 4.327 3.960 -0.000 0.000 0.275 214 G C -0.723 174.149 174.900 -0.047 0.000 1.196 214 G CA -0.588 44.448 45.100 -0.107 0.000 0.908 214 G HN 0.554 nan 8.290 nan 0.000 0.524 215 K N 1.176 121.558 120.400 -0.030 0.000 2.156 215 K HA 0.283 4.603 4.320 -0.000 0.000 0.254 215 K C -1.826 174.773 176.600 -0.002 0.000 0.950 215 K CA -1.678 54.601 56.287 -0.013 0.000 0.849 215 K CB 2.642 35.133 32.500 -0.015 0.000 1.100 215 K HN 0.071 nan 8.250 nan 0.000 0.434 216 P HA -0.201 nan 4.420 nan 0.000 0.216 216 P C 0.327 177.633 177.300 0.009 0.000 1.150 216 P CA 1.341 64.449 63.100 0.014 0.000 0.843 216 P CB 0.319 32.029 31.700 0.016 0.000 0.787 217 E N -0.255 119.946 120.200 0.002 0.000 2.153 217 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 217 E C 1.842 178.438 176.600 -0.006 0.000 0.988 217 E CA 1.124 57.522 56.400 -0.004 0.000 0.811 217 E CB -0.805 28.892 29.700 -0.006 0.000 0.746 217 E HN 0.460 nan 8.360 nan 0.000 0.466 218 E N -0.106 120.090 120.200 -0.006 0.000 2.150 218 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 218 E C 1.939 178.541 176.600 0.002 0.000 0.985 218 E CA 0.957 57.353 56.400 -0.007 0.000 0.814 218 E CB 0.096 29.788 29.700 -0.014 0.000 0.752 218 E HN 0.094 nan 8.360 nan 0.000 0.466 219 V N 1.298 121.218 119.914 0.011 0.000 2.453 219 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 219 V C 2.323 178.430 176.094 0.023 0.000 1.048 219 V CA 1.591 63.906 62.300 0.025 0.000 1.049 219 V CB -0.542 31.301 31.823 0.034 0.000 0.672 219 V HN 0.280 nan 8.190 nan 0.000 0.457 220 A N -0.284 122.541 122.820 0.008 0.000 1.908 220 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 220 A C 2.181 179.739 177.584 -0.044 0.000 1.181 220 A CA 1.697 53.724 52.037 -0.017 0.000 0.627 220 A CB -0.415 18.569 19.000 -0.027 0.000 0.818 220 A HN 0.494 nan 8.150 nan 0.000 0.445 221 E N -0.080 120.108 120.200 -0.020 0.000 2.110 221 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 221 E C 2.303 178.932 176.600 0.050 0.000 0.988 221 E CA 1.234 57.632 56.400 -0.005 0.000 0.804 221 E CB -0.578 29.119 29.700 -0.005 0.000 0.745 221 E HN 0.599 nan 8.360 nan 0.000 0.458 222 A N 0.787 123.642 122.820 0.058 0.000 1.898 222 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 222 A C 2.603 180.285 177.584 0.164 0.000 1.181 222 A CA 1.229 53.340 52.037 0.122 0.000 0.620 222 A CB -0.545 18.506 19.000 0.086 0.000 0.819 222 A HN 0.133 nan 8.150 nan 0.000 0.442 223 V N -0.392 119.575 119.914 0.090 0.000 2.343 223 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 223 V C 2.489 178.620 176.094 0.062 0.000 1.051 223 V CA 1.869 64.222 62.300 0.088 0.000 1.036 223 V CB -0.766 31.105 31.823 0.080 0.000 0.654 223 V HN 0.495 nan 8.190 nan 0.000 0.451 224 L N -0.739 120.437 121.223 -0.078 0.000 2.042 224 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 224 L C 2.188 179.182 176.870 0.205 0.000 1.076 224 L CA 2.078 56.833 54.840 -0.142 0.000 0.749 224 L CB -0.870 41.073 42.059 -0.193 0.000 0.893 224 L HN 0.404 nan 8.230 nan 0.000 0.432 225 F N -0.372 119.618 119.950 0.068 0.000 2.075 225 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 225 F C 2.127 177.998 175.800 0.119 0.000 1.113 225 F CA 1.695 59.746 58.000 0.085 0.000 1.218 225 F CB -0.445 38.581 39.000 0.044 0.000 0.984 225 F HN -0.017 nan 8.300 nan 0.000 0.472 226 L N -0.065 121.118 121.223 -0.066 0.000 2.191 226 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 226 L C 2.529 179.371 176.870 -0.046 0.000 1.103 226 L CA 0.987 55.734 54.840 -0.155 0.000 0.769 226 L CB -0.977 41.106 42.059 0.041 0.000 0.908 226 L HN 0.302 nan 8.230 nan 0.000 0.438 227 A N -0.738 122.159 122.820 0.129 0.000 2.178 227 A HA 0.053 4.373 4.320 -0.000 0.000 0.211 227 A C 1.384 179.227 177.584 0.432 0.000 1.157 227 A CA 0.486 52.689 52.037 0.278 0.000 0.780 227 A CB -0.181 19.053 19.000 0.389 0.000 0.828 227 A HN 0.415 nan 8.150 nan 0.000 0.476 228 S N -0.834 115.042 115.700 0.294 0.000 2.669 228 S HA 0.314 4.783 4.470 -0.000 0.000 0.270 228 S C 0.461 175.003 174.600 -0.096 0.000 1.225 228 S CA -0.398 57.822 58.200 0.034 0.000 0.991 228 S CB 0.768 63.899 63.200 -0.115 0.000 0.987 228 S HN 0.204 nan 8.310 nan 0.000 0.552 229 E N 0.739 120.860 120.200 -0.133 0.000 2.418 229 E HA -0.010 4.339 4.350 -0.000 0.000 0.197 229 E C 1.359 177.910 176.600 -0.082 0.000 1.026 229 E CA 0.613 56.961 56.400 -0.087 0.000 0.862 229 E CB -0.236 29.418 29.700 -0.078 0.000 0.799 229 E HN 0.663 nan 8.360 nan 0.000 0.518 230 K N 0.266 120.601 120.400 -0.107 0.000 2.283 230 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 230 K C 1.286 177.820 176.600 -0.111 0.000 1.048 230 K CA 0.904 57.170 56.287 -0.035 0.000 0.948 230 K CB 0.215 32.770 32.500 0.092 0.000 0.742 230 K HN -0.052 nan 8.250 nan 0.000 0.458 231 A N 1.152 123.774 122.820 -0.330 0.000 2.708 231 A HA 0.079 4.399 4.320 -0.000 0.000 0.293 231 A C 1.469 178.984 177.584 -0.116 0.000 1.303 231 A CA -0.228 51.590 52.037 -0.365 0.000 0.949 231 A CB -0.277 18.277 19.000 -0.743 0.000 1.121 231 A HN 0.222 nan 8.150 nan 0.000 0.542 232 S N -1.140 114.546 115.700 -0.024 0.000 2.440 232 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 232 S C 0.898 175.587 174.600 0.149 0.000 1.010 232 S CA 1.115 59.342 58.200 0.045 0.000 0.972 232 S CB -0.429 62.803 63.200 0.053 0.000 0.774 232 S HN 0.515 nan 8.310 nan 0.000 0.501 233 F N 1.588 121.525 119.950 -0.021 0.000 2.708 233 F HA 0.550 5.077 4.527 -0.000 0.000 0.300 233 F C -0.295 175.507 175.800 0.002 0.000 1.118 233 F CA -1.804 56.194 58.000 -0.004 0.000 1.307 233 F CB 0.240 39.246 39.000 0.009 0.000 0.986 233 F HN 0.047 nan 8.300 nan 0.000 0.522 234 I N 0.663 121.202 120.570 -0.052 0.000 2.355 234 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 234 I C -0.091 175.961 176.117 -0.108 0.000 0.999 234 I CA -0.341 60.908 61.300 -0.086 0.000 1.163 234 I CB 1.700 39.689 38.000 -0.018 0.000 1.316 234 I HN -0.118 nan 8.210 nan 0.000 0.454 235 T N 3.372 117.845 114.554 -0.136 0.000 2.982 235 T HA 0.533 4.883 4.350 -0.000 0.000 0.321 235 T C 0.383 175.030 174.700 -0.087 0.000 1.229 235 T CA 0.353 62.392 62.100 -0.101 0.000 1.044 235 T CB 1.502 70.304 68.868 -0.110 0.000 1.184 235 T HN 0.966 nan 8.240 nan 0.000 0.477 236 G N 1.753 110.520 108.800 -0.055 0.000 2.148 236 G HA2 0.035 3.995 3.960 -0.000 0.000 0.254 236 G HA3 0.035 3.995 3.960 -0.000 0.000 0.254 236 G C 0.312 175.192 174.900 -0.033 0.000 0.981 236 G CA 0.305 45.378 45.100 -0.045 0.000 0.670 236 G HN 1.305 nan 8.290 nan 0.000 0.528 237 A N 0.066 122.872 122.820 -0.023 0.000 2.304 237 A HA 0.785 5.104 4.320 -0.000 0.000 0.301 237 A C 0.144 177.734 177.584 0.010 0.000 1.132 237 A CA -0.489 51.546 52.037 -0.003 0.000 0.819 237 A CB 0.656 19.663 19.000 0.013 0.000 1.094 237 A HN 0.620 nan 8.150 nan 0.000 0.492 238 I N 2.827 123.406 120.570 0.014 0.000 2.390 238 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 238 I C -0.772 175.366 176.117 0.035 0.000 1.016 238 I CA -0.355 60.956 61.300 0.018 0.000 1.151 238 I CB 0.817 38.818 38.000 0.002 0.000 1.293 238 I HN 0.526 nan 8.210 nan 0.000 0.458 239 L N 9.995 131.248 121.223 0.051 0.000 2.255 239 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 239 L C -2.514 174.389 176.870 0.055 0.000 1.046 239 L CA -1.566 53.311 54.840 0.061 0.000 0.816 239 L CB 1.098 43.211 42.059 0.090 0.000 1.197 239 L HN 0.213 nan 8.230 nan 0.000 0.427 240 P HA 0.172 nan 4.420 nan 0.000 0.276 240 P C -1.037 176.290 177.300 0.045 0.000 1.230 240 P CA -0.112 63.019 63.100 0.052 0.000 0.776 240 P CB 1.063 32.794 31.700 0.052 0.000 0.888 241 V N 3.356 123.300 119.914 0.049 0.000 2.320 241 V HA 0.177 4.297 4.120 -0.000 0.000 0.257 241 V C -0.010 176.116 176.094 0.053 0.000 0.996 241 V CA -0.172 62.153 62.300 0.041 0.000 0.928 241 V CB 0.515 32.362 31.823 0.040 0.000 1.169 241 V HN 0.625 nan 8.190 nan 0.000 0.475 242 D N 0.866 121.304 120.400 0.063 0.000 2.620 242 D HA 0.206 4.845 4.640 -0.000 0.000 0.260 242 D C 1.351 177.756 176.300 0.174 0.000 1.367 242 D CA 0.172 54.245 54.000 0.122 0.000 0.805 242 D CB 0.515 41.368 40.800 0.089 0.000 1.096 242 D HN 0.500 nan 8.370 nan 0.000 0.488 243 G N 0.260 109.109 108.800 0.081 0.000 2.296 243 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.282 243 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.282 243 G C 1.252 176.197 174.900 0.076 0.000 1.014 243 G CA 0.700 45.841 45.100 0.069 0.000 0.812 243 G HN 1.494 nan 8.290 nan 0.000 0.508 244 G N -1.383 107.439 108.800 0.037 0.000 2.175 244 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 244 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 244 G C 1.140 176.003 174.900 -0.063 0.000 0.982 244 G CA 1.369 46.463 45.100 -0.009 0.000 0.641 244 G HN 1.330 nan 8.290 nan 0.000 0.527 245 M N 1.181 120.741 119.600 -0.067 0.000 2.088 245 M HA -0.150 4.330 4.480 -0.000 0.000 0.256 245 M C 2.604 178.728 176.300 -0.294 0.000 1.071 245 M CA 3.090 58.266 55.300 -0.208 0.000 1.097 245 M CB -0.414 32.032 32.600 -0.256 0.000 1.315 245 M HN 0.635 nan 8.290 nan 0.000 0.406 246 T N -1.908 112.501 114.554 -0.242 0.000 3.215 246 T HA 0.296 4.645 4.350 -0.000 0.000 0.254 246 T C 1.239 175.773 174.700 -0.275 0.000 1.149 246 T CA 0.504 62.409 62.100 -0.325 0.000 1.042 246 T CB -0.442 68.363 68.868 -0.104 0.000 0.966 246 T HN 0.467 nan 8.240 nan 0.000 0.534 247 A N 0.254 122.944 122.820 -0.217 0.000 2.195 247 A HA 0.578 4.898 4.320 -0.000 0.000 0.210 247 A C 1.126 178.589 177.584 -0.201 0.000 1.165 247 A CA 0.077 52.022 52.037 -0.153 0.000 0.806 247 A CB 0.071 19.020 19.000 -0.086 0.000 0.847 247 A HN 0.533 nan 8.150 nan 0.000 0.482 248 S N -2.274 113.230 115.700 -0.327 0.000 2.567 248 S HA 0.638 5.107 4.470 -0.000 0.000 0.270 248 S C -1.430 172.888 174.600 -0.469 0.000 1.152 248 S CA -0.734 57.283 58.200 -0.305 0.000 0.835 248 S CB 0.385 63.511 63.200 -0.123 0.000 1.115 248 S HN 0.125 nan 8.310 nan 0.000 0.459 249 F N 0.000 119.892 119.950 -0.096 0.000 2.286 249 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 249 F CA 0.000 57.935 58.000 -0.108 0.000 1.383 249 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 249 F HN 0.000 nan 8.300 nan 0.000 0.574