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 1lk7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNVEEMKKIA AKEALKFIED DMVIGLGTGS TTAYFIKLLG EKLKRGEISD DATA SEQUENCE IVGVPTSYQA KLLAIEHDIP IASLDQVDAI DVAVDGADEV DPNLNLIKGR DATA SEQUENCE GAALTMEKII EYRAGTFIVL VDERKLVDYL CQKMPVPIEV IPQAWKAIIE DATA SEQUENCE ELSIFNAKAE LRMGVNKDGP VITDNGNFII DAKFPRIDDP LDMEIELNTI DATA SEQUENCE PGVIENGIFA DIADIVIVGT REGVKKLER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 N N 1.168 119.862 118.700 -0.010 0.000 2.229 2 N HA 0.329 5.069 4.740 -0.000 0.000 0.242 2 N C 0.783 176.291 175.510 -0.004 0.000 1.327 2 N CA 0.088 53.136 53.050 -0.005 0.000 0.896 2 N CB 0.893 39.379 38.487 -0.001 0.000 1.129 2 N HN 0.531 nan 8.380 nan 0.000 0.490 3 V N 0.592 120.510 119.914 0.006 0.000 2.255 3 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 3 V C 2.044 178.154 176.094 0.026 0.000 1.051 3 V CA 1.714 64.023 62.300 0.016 0.000 1.018 3 V CB -0.765 31.073 31.823 0.025 0.000 0.641 3 V HN 0.641 nan 8.190 nan 0.000 0.445 4 E N 0.350 120.571 120.200 0.035 0.000 2.077 4 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 4 E C 2.447 179.005 176.600 -0.071 0.000 0.989 4 E CA 1.720 58.150 56.400 0.049 0.000 0.800 4 E CB -0.512 29.236 29.700 0.081 0.000 0.746 4 E HN 0.808 nan 8.360 nan 0.000 0.452 5 E N 1.156 121.316 120.200 -0.065 0.000 2.110 5 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 5 E C 1.959 178.510 176.600 -0.081 0.000 0.988 5 E CA 1.545 57.889 56.400 -0.093 0.000 0.804 5 E CB -0.616 29.051 29.700 -0.055 0.000 0.745 5 E HN 0.228 nan 8.360 nan 0.000 0.458 6 M N -0.557 119.019 119.600 -0.041 0.000 2.200 6 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 6 M C 2.458 178.748 176.300 -0.015 0.000 1.066 6 M CA 1.568 56.854 55.300 -0.024 0.000 1.127 6 M CB -0.086 32.510 32.600 -0.008 0.000 1.379 6 M HN 0.203 nan 8.290 nan 0.000 0.420 7 K N 0.281 120.684 120.400 0.004 0.000 2.097 7 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 7 K C 1.935 178.539 176.600 0.008 0.000 1.050 7 K CA 1.170 57.501 56.287 0.074 0.000 0.938 7 K CB -0.014 32.635 32.500 0.249 0.000 0.718 7 K HN 0.254 nan 8.250 nan 0.000 0.442 8 K N 0.547 120.818 120.400 -0.216 0.000 2.057 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 8 K C 2.042 178.574 176.600 -0.114 0.000 1.050 8 K CA 0.935 57.020 56.287 -0.337 0.000 0.935 8 K CB -0.095 32.120 32.500 -0.474 0.000 0.715 8 K HN 0.017 nan 8.250 nan 0.000 0.439 9 I N 0.956 121.480 120.570 -0.075 0.000 2.394 9 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 9 I C 1.936 178.060 176.117 0.012 0.000 1.136 9 I CA 0.967 62.251 61.300 -0.027 0.000 1.425 9 I CB -0.137 37.847 38.000 -0.026 0.000 1.079 9 I HN 0.093 nan 8.210 nan 0.000 0.425 10 A N 0.110 122.941 122.820 0.019 0.000 1.929 10 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 10 A C 2.466 180.097 177.584 0.077 0.000 1.176 10 A CA 1.416 53.475 52.037 0.036 0.000 0.628 10 A CB -1.056 17.954 19.000 0.017 0.000 0.816 10 A HN 0.466 nan 8.150 nan 0.000 0.444 11 A N 0.016 122.905 122.820 0.115 0.000 1.898 11 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 11 A C 2.100 179.828 177.584 0.241 0.000 1.181 11 A CA 1.950 54.124 52.037 0.228 0.000 0.620 11 A CB -0.413 18.755 19.000 0.280 0.000 0.819 11 A HN 0.544 nan 8.150 nan 0.000 0.442 12 K N -0.301 120.177 120.400 0.130 0.000 2.026 12 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 12 K C 1.987 178.663 176.600 0.127 0.000 1.048 12 K CA 1.759 58.107 56.287 0.101 0.000 0.929 12 K CB -0.157 32.367 32.500 0.039 0.000 0.713 12 K HN 0.338 nan 8.250 nan 0.000 0.439 13 E N 0.382 120.653 120.200 0.118 0.000 2.118 13 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 13 E C 1.581 178.329 176.600 0.248 0.000 0.992 13 E CA 1.513 57.997 56.400 0.140 0.000 0.804 13 E CB -0.242 29.531 29.700 0.120 0.000 0.741 13 E HN 0.433 nan 8.360 nan 0.000 0.458 14 A N 0.218 123.196 122.820 0.263 0.000 1.969 14 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 14 A C 2.209 180.065 177.584 0.454 0.000 1.169 14 A CA 1.113 53.343 52.037 0.322 0.000 0.635 14 A CB -0.658 18.383 19.000 0.069 0.000 0.810 14 A HN 0.342 nan 8.150 nan 0.000 0.445 15 L N -0.536 120.932 121.223 0.409 0.000 2.189 15 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 15 L C 2.310 179.298 176.870 0.197 0.000 1.097 15 L CA 1.652 56.674 54.840 0.303 0.000 0.764 15 L CB -0.428 41.721 42.059 0.151 0.000 0.900 15 L HN 0.395 nan 8.230 nan 0.000 0.436 16 K N -0.656 119.827 120.400 0.137 0.000 2.362 16 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 16 K C 1.533 178.049 176.600 -0.141 0.000 1.046 16 K CA 1.080 57.336 56.287 -0.052 0.000 0.952 16 K CB -0.074 32.314 32.500 -0.186 0.000 0.753 16 K HN 0.216 nan 8.250 nan 0.000 0.466 17 F N 0.600 120.591 119.950 0.068 0.000 2.776 17 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 17 F C 0.588 176.433 175.800 0.075 0.000 1.116 17 F CA -0.077 57.956 58.000 0.057 0.000 1.375 17 F CB 0.381 39.404 39.000 0.039 0.000 1.109 17 F HN -0.158 nan 8.300 nan 0.000 0.585 18 I N 0.785 121.498 120.570 0.240 0.000 2.331 18 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 18 I C -0.112 176.070 176.117 0.109 0.000 0.998 18 I CA -0.543 60.871 61.300 0.191 0.000 1.267 18 I CB 0.956 39.088 38.000 0.220 0.000 1.386 18 I HN -0.071 nan 8.210 nan 0.000 0.476 19 E N 3.532 123.786 120.200 0.090 0.000 2.320 19 E HA 0.362 4.712 4.350 -0.000 0.000 0.264 19 E C -0.949 175.681 176.600 0.050 0.000 0.923 19 E CA -0.657 55.776 56.400 0.056 0.000 0.796 19 E CB 1.147 30.876 29.700 0.048 0.000 1.262 19 E HN 0.355 nan 8.360 nan 0.000 0.428 20 D N 1.878 122.299 120.400 0.035 0.000 2.443 20 D HA -0.014 4.626 4.640 -0.000 0.000 0.234 20 D C -0.319 176.000 176.300 0.033 0.000 1.172 20 D CA 0.887 54.905 54.000 0.030 0.000 0.878 20 D CB 0.248 41.060 40.800 0.021 0.000 1.204 20 D HN 0.435 nan 8.370 nan 0.000 0.453 21 D N -0.112 120.307 120.400 0.031 0.000 2.870 21 D HA -0.210 4.430 4.640 -0.000 0.000 0.228 21 D C 0.042 176.365 176.300 0.038 0.000 1.147 21 D CA 0.682 54.701 54.000 0.031 0.000 0.757 21 D CB -1.195 39.621 40.800 0.026 0.000 1.091 21 D HN 0.424 nan 8.370 nan 0.000 0.429 22 M N 0.117 119.745 119.600 0.047 0.000 2.423 22 M HA 0.358 4.838 4.480 -0.000 0.000 0.335 22 M C 0.216 176.550 176.300 0.056 0.000 1.177 22 M CA -0.780 54.554 55.300 0.056 0.000 1.038 22 M CB 2.441 35.087 32.600 0.076 0.000 1.641 22 M HN -0.273 nan 8.290 nan 0.000 0.455 23 V N 4.713 124.659 119.914 0.054 0.000 2.364 23 V HA 0.387 4.507 4.120 -0.000 0.000 0.272 23 V C -0.290 175.843 176.094 0.065 0.000 1.036 23 V CA -0.344 61.987 62.300 0.052 0.000 0.880 23 V CB 0.819 32.666 31.823 0.039 0.000 0.991 23 V HN 0.624 nan 8.190 nan 0.000 0.460 24 I N 4.148 124.766 120.570 0.081 0.000 2.362 24 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 24 I C 0.995 177.168 176.117 0.093 0.000 0.994 24 I CA -0.385 60.978 61.300 0.106 0.000 1.158 24 I CB 1.677 39.778 38.000 0.168 0.000 1.315 24 I HN 0.664 nan 8.210 nan 0.000 0.451 25 G N 7.302 116.143 108.800 0.067 0.000 2.354 25 G HA2 0.433 4.393 3.960 -0.000 0.000 0.266 25 G HA3 0.433 4.393 3.960 -0.000 0.000 0.266 25 G C -0.373 174.568 174.900 0.069 0.000 1.242 25 G CA -0.359 44.767 45.100 0.044 0.000 0.923 25 G HN 0.500 nan 8.290 nan 0.000 0.476 26 L N 3.448 124.716 121.223 0.075 0.000 2.276 26 L HA 0.430 4.770 4.340 -0.000 0.000 0.286 26 L C 1.214 178.121 176.870 0.061 0.000 1.024 26 L CA -0.836 54.068 54.840 0.106 0.000 0.826 26 L CB 1.295 43.429 42.059 0.126 0.000 1.211 26 L HN 0.623 nan 8.230 nan 0.000 0.422 27 G N 2.169 110.998 108.800 0.049 0.000 2.653 27 G HA2 0.423 4.383 3.960 -0.000 0.000 0.265 27 G HA3 0.423 4.383 3.960 -0.000 0.000 0.265 27 G C -0.254 174.658 174.900 0.019 0.000 1.237 27 G CA -0.166 44.946 45.100 0.021 0.000 0.946 27 G HN 0.455 nan 8.290 nan 0.000 0.522 28 T N -0.807 113.745 114.554 -0.003 0.000 2.918 28 T HA 0.710 5.060 4.350 -0.000 0.000 0.286 28 T C 0.477 175.165 174.700 -0.019 0.000 1.026 28 T CA 0.818 62.914 62.100 -0.006 0.000 1.031 28 T CB 1.298 70.160 68.868 -0.011 0.000 1.046 28 T HN 1.907 nan 8.240 nan 0.000 0.479 29 G N 1.237 110.023 108.800 -0.024 0.000 2.566 29 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.599 29 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.599 29 G C 0.919 175.776 174.900 -0.071 0.000 1.292 29 G CA 0.196 45.273 45.100 -0.039 0.000 0.922 29 G HN 1.094 nan 8.290 nan 0.000 0.514 30 S N -1.518 114.130 115.700 -0.086 0.000 2.368 30 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 30 S C 2.246 176.717 174.600 -0.215 0.000 1.029 30 S CA 2.657 60.754 58.200 -0.171 0.000 0.988 30 S CB -0.709 62.425 63.200 -0.110 0.000 0.838 30 S HN 1.254 nan 8.310 nan 0.000 0.462 31 T N 2.151 116.679 114.554 -0.044 0.000 2.737 31 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 31 T C 2.012 176.767 174.700 0.091 0.000 1.038 31 T CA 1.892 64.044 62.100 0.086 0.000 1.144 31 T CB -1.007 67.897 68.868 0.061 0.000 0.866 31 T HN 0.556 nan 8.240 nan 0.000 0.434 32 T N 2.030 116.602 114.554 0.030 0.000 2.867 32 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 32 T C 2.391 177.154 174.700 0.104 0.000 1.057 32 T CA 0.932 63.081 62.100 0.082 0.000 1.136 32 T CB -0.500 68.388 68.868 0.034 0.000 0.874 32 T HN 0.414 nan 8.240 nan 0.000 0.466 33 A N 0.514 123.304 122.820 -0.050 0.000 1.940 33 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 33 A C 1.968 179.481 177.584 -0.118 0.000 1.176 33 A CA 1.402 53.363 52.037 -0.126 0.000 0.631 33 A CB -1.042 17.814 19.000 -0.240 0.000 0.814 33 A HN 0.658 nan 8.150 nan 0.000 0.446 34 Y N -2.097 118.225 120.300 0.036 0.000 2.181 34 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 34 Y C 2.209 178.127 175.900 0.029 0.000 1.146 34 Y CA 1.298 59.409 58.100 0.019 0.000 1.164 34 Y CB -0.394 38.091 38.460 0.041 0.000 0.982 34 Y HN 0.449 nan 8.280 nan 0.000 0.515 35 F N 0.611 120.629 119.950 0.114 0.000 2.102 35 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 35 F C 1.966 177.772 175.800 0.009 0.000 1.105 35 F CA 1.421 59.456 58.000 0.059 0.000 1.239 35 F CB -0.585 38.444 39.000 0.049 0.000 0.991 35 F HN -0.074 nan 8.300 nan 0.000 0.474 36 I N 0.314 120.852 120.570 -0.055 0.000 2.226 36 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 36 I C 2.369 178.303 176.117 -0.306 0.000 1.100 36 I CA 1.538 62.727 61.300 -0.185 0.000 1.374 36 I CB -0.520 37.455 38.000 -0.042 0.000 1.057 36 I HN 0.103 nan 8.210 nan 0.000 0.413 37 K N 0.710 120.904 120.400 -0.343 0.000 2.032 37 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 37 K C 2.062 178.530 176.600 -0.220 0.000 1.048 37 K CA 1.382 57.385 56.287 -0.473 0.000 0.927 37 K CB -0.206 32.093 32.500 -0.336 0.000 0.712 37 K HN 0.259 nan 8.250 nan 0.000 0.441 38 L N 0.496 121.619 121.223 -0.166 0.000 2.093 38 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 38 L C 2.338 179.093 176.870 -0.192 0.000 1.085 38 L CA 0.355 55.117 54.840 -0.131 0.000 0.755 38 L CB -0.385 41.621 42.059 -0.088 0.000 0.904 38 L HN 0.164 nan 8.230 nan 0.000 0.435 39 L N 0.383 121.394 121.223 -0.353 0.000 2.046 39 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 39 L C 2.357 179.132 176.870 -0.158 0.000 1.077 39 L CA 2.132 56.769 54.840 -0.338 0.000 0.747 39 L CB -1.126 40.610 42.059 -0.539 0.000 0.896 39 L HN 0.133 nan 8.230 nan 0.000 0.432 40 G N -1.165 107.562 108.800 -0.121 0.000 2.418 40 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 40 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 40 G C 1.442 176.351 174.900 0.014 0.000 1.158 40 G CA 0.834 45.931 45.100 -0.006 0.000 0.771 40 G HN 0.543 nan 8.290 nan 0.000 0.545 41 E N 0.260 120.462 120.200 0.003 0.000 2.110 41 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 41 E C 2.524 179.120 176.600 -0.006 0.000 0.988 41 E CA 0.797 57.204 56.400 0.013 0.000 0.804 41 E CB -0.049 29.657 29.700 0.010 0.000 0.745 41 E HN 0.363 nan 8.360 nan 0.000 0.458 42 K N 0.403 120.785 120.400 -0.030 0.000 2.057 42 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 42 K C 2.187 178.779 176.600 -0.014 0.000 1.049 42 K CA 0.701 56.973 56.287 -0.025 0.000 0.931 42 K CB -0.142 32.335 32.500 -0.038 0.000 0.714 42 K HN 0.038 nan 8.250 nan 0.000 0.440 43 L N 2.055 123.269 121.223 -0.016 0.000 2.017 43 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 43 L C 2.284 179.156 176.870 0.003 0.000 1.073 43 L CA 1.807 56.645 54.840 -0.004 0.000 0.745 43 L CB -0.432 41.626 42.059 -0.002 0.000 0.894 43 L HN 0.024 nan 8.230 nan 0.000 0.432 44 K N -0.777 119.627 120.400 0.007 0.000 2.103 44 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 44 K C 2.285 178.889 176.600 0.006 0.000 1.048 44 K CA 1.611 57.903 56.287 0.009 0.000 0.930 44 K CB -0.132 32.377 32.500 0.015 0.000 0.716 44 K HN 0.226 nan 8.250 nan 0.000 0.444 45 R N -1.092 119.410 120.500 0.004 0.000 2.299 45 R HA -0.003 4.337 4.340 -0.000 0.000 0.197 45 R C 0.727 177.028 176.300 0.001 0.000 0.971 45 R CA 0.719 56.820 56.100 0.002 0.000 1.030 45 R CB 0.205 30.506 30.300 0.001 0.000 0.932 45 R HN 0.549 nan 8.270 nan 0.000 0.477 46 G N 0.650 109.451 108.800 0.001 0.000 2.143 46 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 46 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 46 G C 0.419 175.319 174.900 0.001 0.000 0.991 46 G CA 0.586 45.688 45.100 0.002 0.000 0.689 46 G HN 0.472 nan 8.290 nan 0.000 0.522 47 E N -1.186 119.013 120.200 -0.001 0.000 2.216 47 E HA 0.289 4.639 4.350 -0.000 0.000 0.192 47 E C 0.982 177.583 176.600 0.001 0.000 0.988 47 E CA 0.796 57.196 56.400 -0.001 0.000 0.834 47 E CB 0.486 30.184 29.700 -0.004 0.000 0.772 47 E HN 0.619 nan 8.360 nan 0.000 0.479 48 I N -0.455 120.116 120.570 0.001 0.000 2.934 48 I HA 0.222 4.392 4.170 -0.000 0.000 0.306 48 I C -1.244 174.877 176.117 0.008 0.000 1.110 48 I CA -0.588 60.716 61.300 0.007 0.000 1.019 48 I CB 2.146 40.150 38.000 0.007 0.000 1.227 48 I HN -0.099 nan 8.210 nan 0.000 0.434 49 S N 2.727 118.435 115.700 0.013 0.000 2.596 49 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 49 S C -0.617 173.993 174.600 0.018 0.000 1.155 49 S CA -0.246 57.962 58.200 0.013 0.000 0.827 49 S CB 1.451 64.657 63.200 0.011 0.000 1.130 49 S HN 0.926 nan 8.310 nan 0.000 0.467 50 D N -0.257 120.153 120.400 0.017 0.000 2.746 50 D HA -0.161 4.479 4.640 -0.000 0.000 0.236 50 D C -0.045 176.270 176.300 0.026 0.000 1.129 50 D CA 1.364 55.376 54.000 0.020 0.000 0.691 50 D CB -1.895 38.916 40.800 0.019 0.000 1.077 50 D HN 0.904 nan 8.370 nan 0.000 0.432 51 I N -3.270 117.316 120.570 0.027 0.000 2.607 51 I HA 0.754 4.924 4.170 -0.000 0.000 0.305 51 I C -0.222 175.917 176.117 0.036 0.000 0.995 51 I CA -1.053 60.268 61.300 0.035 0.000 1.148 51 I CB 2.128 40.152 38.000 0.040 0.000 1.323 51 I HN -0.142 nan 8.210 nan 0.000 0.461 52 V N 3.662 123.601 119.914 0.043 0.000 2.577 52 V HA 0.675 4.795 4.120 -0.000 0.000 0.303 52 V C 0.459 176.585 176.094 0.053 0.000 1.042 52 V CA -0.413 61.913 62.300 0.042 0.000 0.872 52 V CB 1.563 33.407 31.823 0.036 0.000 0.998 52 V HN 1.022 nan 8.190 nan 0.000 0.423 53 G N 2.677 111.510 108.800 0.055 0.000 2.367 53 G HA2 0.587 4.547 3.960 -0.000 0.000 0.314 53 G HA3 0.587 4.547 3.960 -0.000 0.000 0.314 53 G C -0.989 173.943 174.900 0.054 0.000 1.130 53 G CA -0.460 44.679 45.100 0.066 0.000 0.864 53 G HN 0.564 nan 8.290 nan 0.000 0.486 54 V N 4.686 124.631 119.914 0.052 0.000 2.304 54 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 54 V C -1.941 174.174 176.094 0.034 0.000 1.018 54 V CA -1.459 60.863 62.300 0.037 0.000 0.814 54 V CB 1.670 33.510 31.823 0.028 0.000 1.021 54 V HN 0.685 nan 8.190 nan 0.000 0.440 55 P HA 0.177 nan 4.420 nan 0.000 0.275 55 P C 0.639 177.938 177.300 -0.003 0.000 1.227 55 P CA -0.044 63.072 63.100 0.027 0.000 0.781 55 P CB 1.381 33.105 31.700 0.040 0.000 0.906 56 T N -1.651 112.899 114.554 -0.006 0.000 3.086 56 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 56 T C 0.603 175.272 174.700 -0.051 0.000 1.074 56 T CA 0.009 62.093 62.100 -0.026 0.000 0.988 56 T CB -0.441 68.417 68.868 -0.017 0.000 0.988 56 T HN 0.615 nan 8.240 nan 0.000 0.530 57 S N -1.226 114.441 115.700 -0.054 0.000 2.611 57 S HA 0.439 4.909 4.470 -0.000 0.000 0.268 57 S C -0.036 174.540 174.600 -0.041 0.000 1.156 57 S CA -1.073 57.070 58.200 -0.094 0.000 0.817 57 S CB 0.184 63.367 63.200 -0.027 0.000 1.122 57 S HN 0.053 nan 8.310 nan 0.000 0.466 58 Y N 0.710 121.021 120.300 0.019 0.000 2.207 58 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 58 Y C 3.010 178.920 175.900 0.018 0.000 1.156 58 Y CA 1.580 59.690 58.100 0.018 0.000 1.182 58 Y CB -0.067 38.401 38.460 0.015 0.000 0.979 58 Y HN 0.750 nan 8.280 nan 0.000 0.521 59 Q N 0.955 120.854 119.800 0.165 0.000 2.030 59 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 59 Q C 2.462 178.510 176.000 0.079 0.000 0.986 59 Q CA 1.854 57.715 55.803 0.097 0.000 0.843 59 Q CB -0.359 28.414 28.738 0.058 0.000 0.904 59 Q HN 0.496 nan 8.270 nan 0.000 0.420 60 A N 1.221 124.080 122.820 0.065 0.000 1.902 60 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 60 A C 2.135 179.765 177.584 0.077 0.000 1.181 60 A CA 1.863 53.938 52.037 0.062 0.000 0.623 60 A CB -0.587 18.444 19.000 0.051 0.000 0.818 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 K N -0.890 119.564 120.400 0.091 0.000 2.026 61 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 61 K C 1.761 178.418 176.600 0.095 0.000 1.048 61 K CA 1.488 57.834 56.287 0.100 0.000 0.929 61 K CB -0.273 32.308 32.500 0.136 0.000 0.713 61 K HN 0.290 nan 8.250 nan 0.000 0.439 62 L N 0.960 122.244 121.223 0.101 0.000 2.083 62 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 62 L C 2.239 179.159 176.870 0.085 0.000 1.083 62 L CA 1.122 56.008 54.840 0.077 0.000 0.752 62 L CB -0.760 41.337 42.059 0.064 0.000 0.899 62 L HN 0.244 nan 8.230 nan 0.000 0.433 63 L N -0.556 120.725 121.223 0.097 0.000 2.056 63 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 63 L C 2.522 179.500 176.870 0.181 0.000 1.078 63 L CA 1.849 56.772 54.840 0.138 0.000 0.749 63 L CB -0.903 41.203 42.059 0.079 0.000 0.901 63 L HN 0.195 nan 8.230 nan 0.000 0.433 64 A N -0.272 122.617 122.820 0.114 0.000 1.908 64 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 64 A C 2.278 179.922 177.584 0.101 0.000 1.181 64 A CA 2.199 54.299 52.037 0.104 0.000 0.627 64 A CB -0.895 18.151 19.000 0.076 0.000 0.818 64 A HN 0.489 nan 8.150 nan 0.000 0.445 65 I N -0.621 119.995 120.570 0.077 0.000 2.226 65 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 65 I C 2.586 178.717 176.117 0.023 0.000 1.100 65 I CA 1.817 63.145 61.300 0.046 0.000 1.374 65 I CB -0.295 37.727 38.000 0.037 0.000 1.057 65 I HN 0.569 nan 8.210 nan 0.000 0.413 66 E N 0.589 120.804 120.200 0.025 0.000 2.150 66 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 66 E C 1.293 177.759 176.600 -0.224 0.000 0.985 66 E CA 1.305 57.658 56.400 -0.077 0.000 0.814 66 E CB 0.021 29.688 29.700 -0.056 0.000 0.752 66 E HN 0.603 nan 8.360 nan 0.000 0.466 67 H N 0.468 119.539 119.070 0.001 0.000 2.519 67 H HA 0.134 4.690 4.556 -0.000 0.000 0.289 67 H C -0.427 174.897 175.328 -0.006 0.000 1.040 67 H CA 0.486 56.531 56.048 -0.005 0.000 1.165 67 H CB 0.423 30.179 29.762 -0.011 0.000 1.462 67 H HN 0.156 nan 8.280 nan 0.000 0.555 68 D N 0.138 120.565 120.400 0.046 0.000 2.911 68 D HA -0.197 4.443 4.640 -0.000 0.000 0.227 68 D C -0.371 175.952 176.300 0.038 0.000 1.164 68 D CA 0.651 54.669 54.000 0.029 0.000 0.782 68 D CB -1.395 39.411 40.800 0.011 0.000 1.094 68 D HN 0.469 nan 8.370 nan 0.000 0.425 69 I N 1.191 121.792 120.570 0.052 0.000 2.352 69 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 69 I C -1.843 174.297 176.117 0.038 0.000 1.036 69 I CA -1.667 59.657 61.300 0.041 0.000 1.336 69 I CB 0.775 38.800 38.000 0.041 0.000 1.407 69 I HN -0.312 nan 8.210 nan 0.000 0.497 70 P HA 0.127 nan 4.420 nan 0.000 0.265 70 P C -0.608 176.714 177.300 0.037 0.000 1.193 70 P CA 0.086 63.205 63.100 0.031 0.000 0.765 70 P CB 0.378 32.094 31.700 0.027 0.000 0.823 71 I N -0.172 120.420 120.570 0.037 0.000 3.237 71 I HA 0.964 5.134 4.170 -0.000 0.000 0.308 71 I C -0.878 175.260 176.117 0.035 0.000 1.093 71 I CA -1.414 59.911 61.300 0.040 0.000 1.001 71 I CB 2.297 40.325 38.000 0.047 0.000 1.245 71 I HN 0.341 nan 8.210 nan 0.000 0.485 72 A N 1.298 124.139 122.820 0.035 0.000 2.582 72 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 72 A C -0.578 177.023 177.584 0.027 0.000 1.059 72 A CA -0.232 51.823 52.037 0.030 0.000 0.705 72 A CB 0.939 19.955 19.000 0.027 0.000 1.279 72 A HN 1.062 nan 8.150 nan 0.000 0.404 73 S N 0.856 116.570 115.700 0.024 0.000 2.614 73 S HA 0.399 4.869 4.470 -0.000 0.000 0.265 73 S C 1.100 175.709 174.600 0.014 0.000 1.303 73 S CA 0.037 58.247 58.200 0.017 0.000 1.000 73 S CB 0.681 63.891 63.200 0.016 0.000 0.935 73 S HN 1.710 nan 8.310 nan 0.000 0.551 74 L N 1.138 122.366 121.223 0.009 0.000 2.079 74 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 74 L C 1.912 178.789 176.870 0.012 0.000 1.081 74 L CA 2.274 57.120 54.840 0.010 0.000 0.752 74 L CB -1.157 40.905 42.059 0.006 0.000 0.896 74 L HN 0.917 nan 8.230 nan 0.000 0.433 75 D N -1.769 118.637 120.400 0.010 0.000 2.363 75 D HA -0.194 4.446 4.640 -0.000 0.000 0.220 75 D C 1.669 177.976 176.300 0.012 0.000 0.994 75 D CA 0.628 54.634 54.000 0.010 0.000 0.890 75 D CB -0.248 40.557 40.800 0.008 0.000 0.906 75 D HN 0.553 nan 8.370 nan 0.000 0.530 76 Q N 0.253 120.062 119.800 0.014 0.000 2.402 76 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 76 Q C 0.866 176.875 176.000 0.016 0.000 0.919 76 Q CA 0.131 55.943 55.803 0.015 0.000 0.923 76 Q CB 1.179 29.927 28.738 0.018 0.000 1.048 76 Q HN 0.344 nan 8.270 nan 0.000 0.515 77 V N -2.582 117.342 119.914 0.017 0.000 2.881 77 V HA 0.303 4.423 4.120 -0.000 0.000 0.316 77 V C 0.165 176.269 176.094 0.016 0.000 1.070 77 V CA -0.782 61.529 62.300 0.018 0.000 0.976 77 V CB 1.815 33.650 31.823 0.021 0.000 1.038 77 V HN -0.116 nan 8.190 nan 0.000 0.446 78 D N 1.720 122.130 120.400 0.016 0.000 2.234 78 D HA 0.407 5.047 4.640 -0.000 0.000 0.205 78 D C 0.694 177.002 176.300 0.014 0.000 0.962 78 D CA 1.949 55.958 54.000 0.015 0.000 0.855 78 D CB 0.759 41.568 40.800 0.014 0.000 0.951 78 D HN 1.113 nan 8.370 nan 0.000 0.500 79 A N -0.501 122.328 122.820 0.016 0.000 2.490 79 A HA 0.466 4.786 4.320 -0.000 0.000 0.292 79 A C -1.841 175.755 177.584 0.019 0.000 1.047 79 A CA -0.679 51.367 52.037 0.015 0.000 0.632 79 A CB 0.574 19.581 19.000 0.012 0.000 1.323 79 A HN -0.060 nan 8.150 nan 0.000 0.448 80 I N 2.171 122.750 120.570 0.016 0.000 2.390 80 I HA 0.238 4.408 4.170 -0.000 0.000 0.283 80 I C -0.091 176.041 176.117 0.024 0.000 1.016 80 I CA -0.280 61.032 61.300 0.020 0.000 1.151 80 I CB 1.025 39.031 38.000 0.010 0.000 1.293 80 I HN 0.760 nan 8.210 nan 0.000 0.458 81 D N 4.511 124.933 120.400 0.037 0.000 2.077 81 D HA -0.019 4.621 4.640 -0.000 0.000 0.196 81 D C 0.580 176.911 176.300 0.050 0.000 0.986 81 D CA 1.625 55.651 54.000 0.043 0.000 0.829 81 D CB 0.654 41.486 40.800 0.054 0.000 0.983 81 D HN 0.205 nan 8.370 nan 0.000 0.453 82 V N 0.080 120.031 119.914 0.061 0.000 2.789 82 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 82 V C -0.664 175.466 176.094 0.060 0.000 1.073 82 V CA -1.000 61.338 62.300 0.063 0.000 0.921 82 V CB 2.048 33.919 31.823 0.080 0.000 1.009 82 V HN 0.179 nan 8.190 nan 0.000 0.426 83 A N 3.649 126.512 122.820 0.071 0.000 2.342 83 A HA 0.910 5.230 4.320 -0.000 0.000 0.323 83 A C -1.069 176.584 177.584 0.116 0.000 1.125 83 A CA -0.571 51.505 52.037 0.065 0.000 0.785 83 A CB 1.690 20.674 19.000 -0.028 0.000 1.221 83 A HN 0.714 nan 8.150 nan 0.000 0.463 84 V N 2.762 122.676 119.914 0.000 0.000 2.487 84 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 84 V C -0.813 175.245 176.094 -0.060 0.000 1.028 84 V CA -0.383 61.819 62.300 -0.163 0.000 0.860 84 V CB 1.656 33.064 31.823 -0.691 0.000 0.991 84 V HN 1.017 nan 8.190 nan 0.000 0.427 85 D N 1.859 122.267 120.400 0.012 0.000 2.639 85 D HA 0.607 5.247 4.640 -0.000 0.000 0.271 85 D C 0.053 176.325 176.300 -0.047 0.000 1.254 85 D CA 0.067 54.090 54.000 0.037 0.000 0.810 85 D CB 2.667 43.572 40.800 0.175 0.000 1.351 85 D HN 0.657 nan 8.370 nan 0.000 0.427 86 G N -0.691 108.076 108.800 -0.054 0.000 2.532 86 G HA2 0.764 4.724 3.960 -0.000 0.000 0.291 86 G HA3 0.764 4.724 3.960 -0.000 0.000 0.291 86 G C -1.056 173.779 174.900 -0.109 0.000 1.349 86 G CA 0.067 45.118 45.100 -0.081 0.000 1.038 86 G HN 0.616 nan 8.290 nan 0.000 0.518 87 A N -1.588 121.171 122.820 -0.102 0.000 2.612 87 A HA 0.599 4.919 4.320 -0.000 0.000 0.293 87 A C -0.144 177.398 177.584 -0.070 0.000 1.075 87 A CA -0.393 51.578 52.037 -0.110 0.000 0.680 87 A CB 1.198 20.124 19.000 -0.123 0.000 1.279 87 A HN 0.383 nan 8.150 nan 0.000 0.411 88 D N 0.330 120.698 120.400 -0.055 0.000 2.271 88 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 88 D C 0.006 176.289 176.300 -0.028 0.000 0.967 88 D CA 1.267 55.249 54.000 -0.030 0.000 0.867 88 D CB 0.599 41.394 40.800 -0.009 0.000 0.960 88 D HN 0.648 nan 8.370 nan 0.000 0.509 89 E N -0.314 119.867 120.200 -0.031 0.000 2.372 89 E HA 0.438 4.788 4.350 -0.000 0.000 0.279 89 E C -1.455 175.123 176.600 -0.036 0.000 0.946 89 E CA -0.571 55.809 56.400 -0.033 0.000 0.769 89 E CB 3.463 33.152 29.700 -0.019 0.000 1.230 89 E HN -0.293 nan 8.360 nan 0.000 0.442 90 V N 2.662 122.549 119.914 -0.044 0.000 2.524 90 V HA 0.182 4.302 4.120 -0.000 0.000 0.297 90 V C -0.503 175.571 176.094 -0.034 0.000 1.035 90 V CA -0.940 61.334 62.300 -0.044 0.000 0.867 90 V CB 1.618 33.401 31.823 -0.066 0.000 1.004 90 V HN 0.732 nan 8.190 nan 0.000 0.426 91 D N 5.482 125.873 120.400 -0.014 0.000 2.387 91 D HA 0.368 5.008 4.640 -0.000 0.000 0.251 91 D C -1.960 174.338 176.300 -0.002 0.000 1.141 91 D CA -2.230 51.769 54.000 -0.001 0.000 0.987 91 D CB 1.229 42.047 40.800 0.030 0.000 1.116 91 D HN 0.190 nan 8.370 nan 0.000 0.491 92 P HA -0.097 nan 4.420 nan 0.000 0.218 92 P C 0.377 177.678 177.300 0.002 0.000 1.146 92 P CA 1.020 64.123 63.100 0.005 0.000 0.813 92 P CB 0.100 31.810 31.700 0.017 0.000 0.778 93 N N -0.870 117.835 118.700 0.008 0.000 2.268 93 N HA 0.146 4.886 4.740 -0.000 0.000 0.204 93 N C 0.471 175.980 175.510 -0.002 0.000 1.124 93 N CA 0.045 53.097 53.050 0.004 0.000 0.838 93 N CB -0.083 38.411 38.487 0.011 0.000 0.994 93 N HN 0.075 nan 8.380 nan 0.000 0.489 94 L N -0.758 120.459 121.223 -0.011 0.000 4.351 94 L HA -0.231 4.109 4.340 -0.000 0.000 0.410 94 L C -0.623 176.245 176.870 -0.003 0.000 1.150 94 L CA 0.322 55.146 54.840 -0.027 0.000 0.961 94 L CB -1.921 40.110 42.059 -0.046 0.000 2.130 94 L HN 0.216 nan 8.230 nan 0.000 0.787 95 N N 1.467 120.180 118.700 0.021 0.000 2.529 95 N HA 0.703 5.443 4.740 -0.000 0.000 0.278 95 N C -0.108 175.436 175.510 0.056 0.000 1.146 95 N CA -0.140 52.943 53.050 0.055 0.000 0.980 95 N CB 1.630 40.148 38.487 0.052 0.000 1.124 95 N HN 0.233 nan 8.380 nan 0.000 0.458 96 L N 1.016 122.304 121.223 0.107 0.000 2.323 96 L HA 0.638 4.978 4.340 -0.000 0.000 0.265 96 L C 0.046 176.992 176.870 0.127 0.000 1.012 96 L CA -0.934 53.954 54.840 0.081 0.000 0.820 96 L CB 1.722 43.805 42.059 0.040 0.000 1.334 96 L HN 0.236 nan 8.230 nan 0.000 0.427 97 I N 1.535 122.148 120.570 0.073 0.000 2.354 97 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 97 I C -0.269 175.862 176.117 0.023 0.000 0.989 97 I CA -0.411 60.947 61.300 0.096 0.000 1.188 97 I CB 1.660 39.709 38.000 0.083 0.000 1.342 97 I HN 0.614 nan 8.210 nan 0.000 0.457 98 K N 2.918 123.335 120.400 0.029 0.000 2.378 98 K HA 0.759 5.078 4.320 -0.000 0.000 0.244 98 K C 0.371 176.995 176.600 0.040 0.000 1.039 98 K CA -0.517 55.716 56.287 -0.090 0.000 0.863 98 K CB 2.137 34.358 32.500 -0.465 0.000 1.326 98 K HN 0.763 nan 8.250 nan 0.000 0.460 99 G N 0.399 109.208 108.800 0.015 0.000 2.227 99 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.168 99 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.168 99 G C 0.803 175.728 174.900 0.041 0.000 1.006 99 G CA 0.188 45.324 45.100 0.061 0.000 0.684 99 G HN 0.559 nan 8.290 nan 0.000 0.489 100 R N 0.717 121.230 120.500 0.021 0.000 2.103 100 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 100 R C 2.499 178.806 176.300 0.012 0.000 1.142 100 R CA 2.369 58.478 56.100 0.015 0.000 0.960 100 R CB -0.646 29.656 30.300 0.003 0.000 0.858 100 R HN 0.447 nan 8.270 nan 0.000 0.439 101 G N -1.277 107.527 108.800 0.006 0.000 2.848 101 G HA2 0.130 4.090 3.960 -0.000 0.000 0.208 101 G HA3 0.130 4.090 3.960 -0.000 0.000 0.208 101 G C 0.665 175.576 174.900 0.019 0.000 1.152 101 G CA 0.458 45.562 45.100 0.008 0.000 0.789 101 G HN 0.541 nan 8.290 nan 0.000 0.531 102 A N -1.798 121.039 122.820 0.028 0.000 2.969 102 A HA 0.047 4.367 4.320 -0.000 0.000 0.252 102 A C 1.358 178.964 177.584 0.036 0.000 1.377 102 A CA 1.254 53.315 52.037 0.040 0.000 0.859 102 A CB -1.670 17.353 19.000 0.037 0.000 1.077 102 A HN 1.660 nan 8.150 nan 0.000 0.671 103 A N -0.310 122.528 122.820 0.031 0.000 2.637 103 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 103 A C 1.339 178.953 177.584 0.050 0.000 1.216 103 A CA 0.464 52.511 52.037 0.017 0.000 0.956 103 A CB -0.685 18.312 19.000 -0.006 0.000 1.174 103 A HN 1.562 nan 8.150 nan 0.000 0.525 104 L N -3.091 118.189 121.223 0.095 0.000 2.191 104 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 104 L C 1.983 178.942 176.870 0.147 0.000 1.103 104 L CA 1.908 56.865 54.840 0.196 0.000 0.769 104 L CB -1.596 40.610 42.059 0.245 0.000 0.908 104 L HN 0.148 nan 8.230 nan 0.000 0.438 105 T N 0.330 114.919 114.554 0.058 0.000 2.701 105 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 105 T C 1.839 176.537 174.700 -0.004 0.000 1.040 105 T CA 2.137 64.242 62.100 0.007 0.000 1.147 105 T CB -0.193 68.668 68.868 -0.012 0.000 0.865 105 T HN 0.216 nan 8.240 nan 0.000 0.426 106 M N 1.192 120.785 119.600 -0.012 0.000 2.200 106 M HA 0.036 4.516 4.480 -0.000 0.000 0.265 106 M C 1.989 178.291 176.300 0.002 0.000 1.066 106 M CA 1.395 56.680 55.300 -0.026 0.000 1.127 106 M CB -0.400 32.164 32.600 -0.060 0.000 1.379 106 M HN 0.218 nan 8.290 nan 0.000 0.420 107 E N -0.406 119.818 120.200 0.040 0.000 2.065 107 E HA -0.304 4.046 4.350 -0.000 0.000 0.201 107 E C 2.053 178.729 176.600 0.127 0.000 1.016 107 E CA 1.722 58.164 56.400 0.069 0.000 0.818 107 E CB -0.275 29.486 29.700 0.101 0.000 0.749 107 E HN 0.475 nan 8.360 nan 0.000 0.453 108 K N 0.423 120.936 120.400 0.188 0.000 2.103 108 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 108 K C 2.121 178.706 176.600 -0.025 0.000 1.052 108 K CA 0.653 56.961 56.287 0.036 0.000 0.945 108 K CB 0.001 32.356 32.500 -0.240 0.000 0.722 108 K HN 0.081 nan 8.250 nan 0.000 0.443 109 I N 0.719 121.265 120.570 -0.039 0.000 2.226 109 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 109 I C 2.038 178.164 176.117 0.015 0.000 1.100 109 I CA 1.270 62.545 61.300 -0.041 0.000 1.374 109 I CB -0.070 37.902 38.000 -0.047 0.000 1.057 109 I HN 0.165 nan 8.210 nan 0.000 0.413 110 I N 0.121 120.687 120.570 -0.006 0.000 2.277 110 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 110 I C 2.301 178.384 176.117 -0.057 0.000 1.094 110 I CA 1.210 62.499 61.300 -0.019 0.000 1.393 110 I CB -0.219 37.761 38.000 -0.032 0.000 1.078 110 I HN 0.130 nan 8.210 nan 0.000 0.417 111 E N 0.003 120.121 120.200 -0.137 0.000 2.150 111 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 111 E C 1.966 178.466 176.600 -0.167 0.000 0.985 111 E CA 1.012 57.202 56.400 -0.350 0.000 0.814 111 E CB -0.203 28.990 29.700 -0.845 0.000 0.752 111 E HN 0.458 nan 8.360 nan 0.000 0.466 112 Y N 1.368 121.570 120.300 -0.163 0.000 2.241 112 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 112 Y C 1.497 177.356 175.900 -0.067 0.000 1.166 112 Y CA 1.513 59.553 58.100 -0.101 0.000 1.203 112 Y CB 0.197 38.598 38.460 -0.098 0.000 0.977 112 Y HN -0.194 nan 8.280 nan 0.000 0.529 113 R N 0.033 120.534 120.500 0.002 0.000 2.393 113 R HA 0.371 4.711 4.340 -0.000 0.000 0.244 113 R C 0.174 176.440 176.300 -0.057 0.000 0.920 113 R CA 0.379 56.447 56.100 -0.054 0.000 1.076 113 R CB 0.356 30.680 30.300 0.040 0.000 1.119 113 R HN 0.183 nan 8.270 nan 0.000 0.524 114 A N -0.000 122.785 122.820 -0.058 0.000 2.401 114 A HA 0.447 4.767 4.320 -0.000 0.000 0.259 114 A C 1.470 179.046 177.584 -0.014 0.000 1.103 114 A CA 0.021 52.042 52.037 -0.026 0.000 0.789 114 A CB 0.478 19.465 19.000 -0.022 0.000 1.035 114 A HN 0.363 nan 8.150 nan 0.000 0.491 115 G N 1.239 110.040 108.800 0.003 0.000 2.446 115 G HA2 0.090 4.050 3.960 -0.000 0.000 0.217 115 G HA3 0.090 4.050 3.960 -0.000 0.000 0.217 115 G C 0.618 175.531 174.900 0.022 0.000 1.168 115 G CA 1.586 46.691 45.100 0.008 0.000 0.771 115 G HN 0.768 nan 8.290 nan 0.000 0.551 116 T N -0.081 114.497 114.554 0.040 0.000 2.881 116 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 116 T C -1.816 172.948 174.700 0.106 0.000 1.000 116 T CA -0.544 61.583 62.100 0.046 0.000 0.978 116 T CB 2.219 71.097 68.868 0.016 0.000 0.997 116 T HN 0.035 nan 8.240 nan 0.000 0.443 117 F N 4.905 124.808 119.950 -0.080 0.000 2.385 117 F HA 0.646 5.173 4.527 0.000 0.000 0.360 117 F C -0.935 174.778 175.800 -0.146 0.000 1.122 117 F CA -2.112 55.836 58.000 -0.088 0.000 1.090 117 F CB 0.153 39.130 39.000 -0.038 0.000 1.150 117 F HN 0.428 nan 8.300 nan 0.000 0.472 118 I N 7.114 127.590 120.570 -0.157 0.000 2.378 118 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 118 I C -0.839 174.961 176.117 -0.529 0.000 0.992 118 I CA -1.042 60.004 61.300 -0.424 0.000 1.154 118 I CB 1.739 39.494 38.000 -0.409 0.000 1.315 118 I HN 0.185 nan 8.210 nan 0.000 0.448 119 V N 7.302 126.864 119.914 -0.587 0.000 2.472 119 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 119 V C 0.001 175.920 176.094 -0.291 0.000 1.037 119 V CA -0.601 61.409 62.300 -0.483 0.000 0.908 119 V CB 1.795 33.304 31.823 -0.523 0.000 0.985 119 V HN 0.465 nan 8.190 nan 0.000 0.454 120 L N 6.250 127.348 121.223 -0.209 0.000 2.298 120 L HA 0.809 5.149 4.340 -0.000 0.000 0.284 120 L C -0.430 176.388 176.870 -0.087 0.000 1.013 120 L CA -0.647 54.115 54.840 -0.130 0.000 0.824 120 L CB 1.566 43.568 42.059 -0.095 0.000 1.221 120 L HN 0.611 nan 8.230 nan 0.000 0.418 121 V N -0.637 119.235 119.914 -0.070 0.000 3.114 121 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 121 V C -0.982 175.098 176.094 -0.024 0.000 1.168 121 V CA -0.965 61.308 62.300 -0.045 0.000 1.015 121 V CB 2.219 34.005 31.823 -0.062 0.000 1.050 121 V HN 0.762 nan 8.190 nan 0.000 0.433 122 D N 0.151 120.544 120.400 -0.011 0.000 2.388 122 D HA 0.322 4.962 4.640 -0.000 0.000 0.254 122 D C 1.047 177.337 176.300 -0.017 0.000 1.111 122 D CA 0.029 54.025 54.000 -0.007 0.000 0.993 122 D CB 1.082 41.886 40.800 0.006 0.000 1.118 122 D HN 0.891 nan 8.370 nan 0.000 0.502 123 E N 0.400 120.591 120.200 -0.015 0.000 2.147 123 E HA -0.358 3.992 4.350 -0.000 0.000 0.199 123 E C 1.605 178.192 176.600 -0.023 0.000 1.005 123 E CA 1.097 57.485 56.400 -0.019 0.000 0.810 123 E CB -0.317 29.374 29.700 -0.015 0.000 0.736 123 E HN 0.427 nan 8.360 nan 0.000 0.460 124 R N 0.389 120.878 120.500 -0.020 0.000 2.241 124 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 124 R C 1.625 177.906 176.300 -0.032 0.000 1.101 124 R CA 1.201 57.288 56.100 -0.023 0.000 0.995 124 R CB -0.062 30.228 30.300 -0.016 0.000 0.870 124 R HN 0.008 nan 8.270 nan 0.000 0.463 125 K N 0.298 120.678 120.400 -0.034 0.000 2.459 125 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 125 K C 0.137 176.706 176.600 -0.050 0.000 1.030 125 K CA 0.311 56.573 56.287 -0.042 0.000 1.026 125 K CB 0.241 32.715 32.500 -0.044 0.000 0.809 125 K HN 0.063 nan 8.250 nan 0.000 0.504 126 L N 1.361 122.555 121.223 -0.048 0.000 2.380 126 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 126 L C 0.009 176.840 176.870 -0.066 0.000 1.138 126 L CA -0.765 54.045 54.840 -0.051 0.000 0.832 126 L CB 0.799 42.834 42.059 -0.041 0.000 1.124 126 L HN -0.145 nan 8.230 nan 0.000 0.454 127 V N -1.197 118.670 119.914 -0.078 0.000 3.007 127 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 127 V C -0.009 176.019 176.094 -0.110 0.000 1.120 127 V CA -0.778 61.443 62.300 -0.132 0.000 0.980 127 V CB 2.152 33.865 31.823 -0.183 0.000 1.033 127 V HN 0.608 nan 8.190 nan 0.000 0.429 128 D N 0.761 121.070 120.400 -0.151 0.000 2.183 128 D HA 0.100 4.740 4.640 -0.000 0.000 0.203 128 D C 0.050 176.410 176.300 0.100 0.000 0.969 128 D CA 2.421 56.416 54.000 -0.007 0.000 0.842 128 D CB 0.091 40.938 40.800 0.078 0.000 0.957 128 D HN 0.824 nan 8.370 nan 0.000 0.484 129 Y N -2.341 117.966 120.300 0.012 0.000 2.624 129 Y HA 0.453 5.003 4.550 -0.000 0.000 0.334 129 Y C -1.099 174.813 175.900 0.021 0.000 1.155 129 Y CA -1.580 56.529 58.100 0.014 0.000 1.046 129 Y CB 0.432 38.901 38.460 0.015 0.000 1.316 129 Y HN -0.385 nan 8.280 nan 0.000 0.457 130 L N 2.606 123.941 121.223 0.187 0.000 2.534 130 L HA 0.208 4.548 4.340 -0.000 0.000 0.271 130 L C 0.451 177.442 176.870 0.202 0.000 1.178 130 L CA 0.553 55.465 54.840 0.120 0.000 0.907 130 L CB -0.132 41.986 42.059 0.099 0.000 1.164 130 L HN 1.026 nan 8.230 nan 0.000 0.482 131 C N 1.455 120.822 119.300 0.111 0.000 5.097 131 C HA -0.158 4.302 4.460 -0.000 0.000 0.230 131 C C 2.144 177.203 174.990 0.116 0.000 1.137 131 C CA 0.712 59.825 59.018 0.157 0.000 1.470 131 C CB -2.256 25.639 27.740 0.259 0.000 1.799 131 C HN 1.004 nan 8.230 nan 0.000 0.653 132 Q N 1.268 120.959 119.800 -0.180 0.000 2.124 132 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 132 Q C 2.020 177.948 176.000 -0.120 0.000 0.977 132 Q CA 2.169 57.737 55.803 -0.391 0.000 0.850 132 Q CB 0.098 28.285 28.738 -0.918 0.000 0.901 132 Q HN 0.880 nan 8.270 nan 0.000 0.429 133 K N -2.190 118.157 120.400 -0.088 0.000 2.474 133 K HA 0.269 4.589 4.320 -0.000 0.000 0.204 133 K C 0.271 176.872 176.600 0.001 0.000 1.220 133 K CA -0.122 56.143 56.287 -0.036 0.000 0.966 133 K CB 0.780 33.249 32.500 -0.053 0.000 1.049 133 K HN 0.018 nan 8.250 nan 0.000 0.554 134 M N 2.260 121.869 119.600 0.015 0.000 2.591 134 M HA 0.455 4.935 4.480 -0.000 0.000 0.306 134 M C -2.817 173.528 176.300 0.074 0.000 1.190 134 M CA -2.436 52.886 55.300 0.036 0.000 0.889 134 M CB 1.675 34.291 32.600 0.026 0.000 1.728 134 M HN -0.156 nan 8.290 nan 0.000 0.458 135 P HA 0.290 nan 4.420 nan 0.000 0.276 135 P C -0.652 176.733 177.300 0.143 0.000 1.252 135 P CA -0.456 62.710 63.100 0.110 0.000 0.802 135 P CB 0.747 32.490 31.700 0.071 0.000 1.035 136 V N 3.071 123.114 119.914 0.214 0.000 2.368 136 V HA 0.194 4.314 4.120 -0.000 0.000 0.266 136 V C -2.039 174.166 176.094 0.185 0.000 1.045 136 V CA -1.628 60.806 62.300 0.224 0.000 0.899 136 V CB 0.461 32.480 31.823 0.326 0.000 1.006 136 V HN 0.530 nan 8.190 nan 0.000 0.470 137 P HA 0.342 nan 4.420 nan 0.000 0.271 137 P C -0.654 176.732 177.300 0.142 0.000 1.220 137 P CA 0.083 63.260 63.100 0.128 0.000 0.768 137 P CB 0.523 32.286 31.700 0.105 0.000 0.848 138 I N 1.841 122.493 120.570 0.136 0.000 2.418 138 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 138 I C 0.481 176.672 176.117 0.122 0.000 1.008 138 I CA -0.788 60.592 61.300 0.133 0.000 1.104 138 I CB 1.889 39.982 38.000 0.155 0.000 1.264 138 I HN 0.264 nan 8.210 nan 0.000 0.438 139 E N 6.633 126.894 120.200 0.102 0.000 2.194 139 E HA 0.481 4.831 4.350 -0.000 0.000 0.284 139 E C -1.031 175.623 176.600 0.090 0.000 1.035 139 E CA -0.590 55.867 56.400 0.095 0.000 0.836 139 E CB 1.271 31.012 29.700 0.069 0.000 1.070 139 E HN 0.492 nan 8.360 nan 0.000 0.401 140 V N 2.511 122.492 119.914 0.111 0.000 2.823 140 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 140 V C -0.131 175.982 176.094 0.031 0.000 1.072 140 V CA -1.179 61.177 62.300 0.092 0.000 0.937 140 V CB 1.531 33.444 31.823 0.149 0.000 1.013 140 V HN 0.571 nan 8.190 nan 0.000 0.430 141 I N 4.442 125.008 120.570 -0.006 0.000 2.668 141 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 141 I C -1.096 174.930 176.117 -0.150 0.000 1.168 141 I CA -1.324 59.931 61.300 -0.075 0.000 1.424 141 I CB 0.984 38.956 38.000 -0.047 0.000 1.377 141 I HN 0.595 nan 8.210 nan 0.000 0.560 142 P HA -0.227 nan 4.420 nan 0.000 0.216 142 P C 1.339 178.511 177.300 -0.213 0.000 1.157 142 P CA 1.457 64.048 63.100 -0.850 0.000 0.880 142 P CB 0.064 31.073 31.700 -1.151 0.000 0.791 143 Q N -0.971 118.775 119.800 -0.089 0.000 2.515 143 Q HA 0.063 4.403 4.340 -0.000 0.000 0.212 143 Q C 1.381 177.410 176.000 0.049 0.000 0.970 143 Q CA 1.112 56.944 55.803 0.049 0.000 0.941 143 Q CB -0.509 28.233 28.738 0.006 0.000 0.998 143 Q HN 0.098 nan 8.270 nan 0.000 0.518 144 A N 0.915 123.764 122.820 0.049 0.000 2.387 144 A HA 0.063 4.383 4.320 -0.000 0.000 0.234 144 A C 1.497 179.111 177.584 0.050 0.000 1.253 144 A CA -0.188 51.859 52.037 0.016 0.000 0.894 144 A CB -0.917 18.092 19.000 0.016 0.000 0.963 144 A HN 0.724 nan 8.150 nan 0.000 0.508 145 W N 0.960 122.289 121.300 0.048 0.000 2.335 145 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 145 W C 1.394 177.957 176.519 0.074 0.000 1.213 145 W CA 1.575 58.988 57.345 0.113 0.000 1.274 145 W CB -0.768 28.859 29.460 0.279 0.000 1.148 145 W HN 0.336 nan 8.180 nan 0.000 0.498 146 K N 1.238 120.978 120.400 -1.100 0.000 2.057 146 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 146 K C 2.523 178.840 176.600 -0.471 0.000 1.050 146 K CA 1.827 57.428 56.287 -1.144 0.000 0.935 146 K CB -0.433 31.334 32.500 -1.222 0.000 0.715 146 K HN 0.091 nan 8.250 nan 0.000 0.439 147 A N 1.158 123.788 122.820 -0.317 0.000 1.898 147 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 147 A C 2.043 179.547 177.584 -0.134 0.000 1.181 147 A CA 1.226 53.149 52.037 -0.189 0.000 0.620 147 A CB -0.472 18.448 19.000 -0.132 0.000 0.819 147 A HN 0.319 nan 8.150 nan 0.000 0.442 148 I N -0.134 120.387 120.570 -0.082 0.000 2.252 148 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 148 I C 2.170 178.271 176.117 -0.026 0.000 1.102 148 I CA 0.649 61.939 61.300 -0.017 0.000 1.385 148 I CB -0.228 37.807 38.000 0.058 0.000 1.064 148 I HN 0.234 nan 8.210 nan 0.000 0.414 149 I N 1.041 121.593 120.570 -0.029 0.000 2.118 149 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 149 I C 2.476 178.538 176.117 -0.090 0.000 1.070 149 I CA 1.857 63.143 61.300 -0.023 0.000 1.327 149 I CB -1.177 36.823 38.000 0.001 0.000 1.034 149 I HN 0.334 nan 8.210 nan 0.000 0.405 150 E N 0.335 120.453 120.200 -0.138 0.000 2.118 150 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 150 E C 2.055 178.537 176.600 -0.197 0.000 0.992 150 E CA 1.345 57.654 56.400 -0.152 0.000 0.804 150 E CB -0.082 29.523 29.700 -0.158 0.000 0.741 150 E HN 0.557 nan 8.360 nan 0.000 0.458 151 E N 0.365 120.433 120.200 -0.221 0.000 2.107 151 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 151 E C 2.034 178.291 176.600 -0.572 0.000 0.982 151 E CA 0.580 56.751 56.400 -0.382 0.000 0.809 151 E CB 0.043 29.585 29.700 -0.264 0.000 0.756 151 E HN 0.204 nan 8.360 nan 0.000 0.459 152 L N 0.481 121.561 121.223 -0.238 0.000 2.201 152 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 152 L C 2.296 179.104 176.870 -0.103 0.000 1.105 152 L CA 0.717 55.518 54.840 -0.064 0.000 0.775 152 L CB -0.101 41.964 42.059 0.010 0.000 0.913 152 L HN 0.033 nan 8.230 nan 0.000 0.440 153 S N -0.074 115.533 115.700 -0.155 0.000 2.377 153 S HA -0.009 4.461 4.470 -0.000 0.000 0.223 153 S C 1.978 176.523 174.600 -0.092 0.000 1.030 153 S CA 0.808 58.944 58.200 -0.106 0.000 0.970 153 S CB -0.165 62.977 63.200 -0.096 0.000 0.830 153 S HN 0.281 nan 8.310 nan 0.000 0.473 154 I N 0.779 121.238 120.570 -0.186 0.000 2.423 154 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 154 I C 1.013 177.130 176.117 0.000 0.000 1.151 154 I CA 1.427 62.631 61.300 -0.161 0.000 1.421 154 I CB -0.341 37.481 38.000 -0.297 0.000 1.079 154 I HN 0.268 nan 8.210 nan 0.000 0.431 155 F N 0.352 120.324 119.950 0.036 0.000 2.664 155 F HA 0.123 4.650 4.527 -0.000 0.000 0.301 155 F C 0.957 176.808 175.800 0.086 0.000 1.126 155 F CA -0.378 57.673 58.000 0.084 0.000 1.373 155 F CB -0.132 38.966 39.000 0.163 0.000 1.042 155 F HN 0.133 nan 8.300 nan 0.000 0.535 156 N N 0.861 119.662 118.700 0.169 0.000 2.829 156 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 156 N C -0.571 174.940 175.510 0.003 0.000 1.090 156 N CA 0.621 53.726 53.050 0.092 0.000 0.781 156 N CB -1.046 37.519 38.487 0.129 0.000 1.124 156 N HN 0.327 nan 8.380 nan 0.000 0.559 157 A N 0.392 123.133 122.820 -0.132 0.000 2.324 157 A HA 0.596 4.916 4.320 -0.000 0.000 0.330 157 A C 0.210 177.662 177.584 -0.221 0.000 1.165 157 A CA -0.620 51.186 52.037 -0.385 0.000 0.813 157 A CB 0.959 19.346 19.000 -1.022 0.000 1.197 157 A HN 0.296 nan 8.150 nan 0.000 0.484 158 K N 1.747 122.041 120.400 -0.177 0.000 2.267 158 K HA 0.578 4.898 4.320 -0.000 0.000 0.282 158 K C -0.407 176.131 176.600 -0.105 0.000 1.078 158 K CA -0.088 56.139 56.287 -0.099 0.000 0.903 158 K CB 0.628 33.097 32.500 -0.053 0.000 1.111 158 K HN 0.800 nan 8.250 nan 0.000 0.475 159 A N 4.492 127.269 122.820 -0.072 0.000 2.374 159 A HA 0.552 4.872 4.320 -0.000 0.000 0.317 159 A C -1.196 176.403 177.584 0.026 0.000 1.094 159 A CA -0.686 51.332 52.037 -0.032 0.000 0.765 159 A CB 1.135 20.117 19.000 -0.029 0.000 1.268 159 A HN 0.833 nan 8.150 nan 0.000 0.438 160 E N 0.295 120.522 120.200 0.045 0.000 2.383 160 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 160 E C -1.647 174.989 176.600 0.060 0.000 0.918 160 E CA -0.974 55.465 56.400 0.065 0.000 0.764 160 E CB 2.385 32.102 29.700 0.028 0.000 1.252 160 E HN 0.523 nan 8.360 nan 0.000 0.449 161 L N 2.483 123.732 121.223 0.043 0.000 2.361 161 L HA 0.209 4.549 4.340 -0.000 0.000 0.278 161 L C 0.039 176.833 176.870 -0.127 0.000 1.113 161 L CA 0.360 55.153 54.840 -0.078 0.000 0.849 161 L CB 0.299 42.151 42.059 -0.346 0.000 1.155 161 L HN 0.438 nan 8.230 nan 0.000 0.452 162 R N 5.415 125.852 120.500 -0.106 0.000 2.401 162 R HA 0.291 4.631 4.340 -0.000 0.000 0.299 162 R C -0.842 175.355 176.300 -0.171 0.000 1.064 162 R CA -0.385 55.655 56.100 -0.100 0.000 1.000 162 R CB 0.418 30.688 30.300 -0.052 0.000 0.973 162 R HN 0.591 nan 8.270 nan 0.000 0.438 163 M N 2.611 122.124 119.600 -0.144 0.000 2.472 163 M HA 0.301 4.781 4.480 -0.000 0.000 0.331 163 M C 0.557 176.787 176.300 -0.116 0.000 1.170 163 M CA -0.774 54.427 55.300 -0.165 0.000 1.009 163 M CB 1.522 34.037 32.600 -0.143 0.000 1.672 163 M HN 0.705 nan 8.290 nan 0.000 0.453 164 G N 1.042 109.770 108.800 -0.121 0.000 2.527 164 G HA2 0.439 4.399 3.960 -0.000 0.000 0.248 164 G HA3 0.439 4.399 3.960 -0.000 0.000 0.248 164 G C 0.480 175.343 174.900 -0.062 0.000 1.231 164 G CA -0.534 44.518 45.100 -0.081 0.000 0.838 164 G HN 0.558 nan 8.290 nan 0.000 0.570 165 V N 1.459 121.347 119.914 -0.043 0.000 2.908 165 V HA 0.024 4.144 4.120 -0.000 0.000 0.240 165 V C 1.692 177.770 176.094 -0.028 0.000 1.117 165 V CA 0.572 62.851 62.300 -0.034 0.000 1.133 165 V CB 0.035 31.842 31.823 -0.026 0.000 0.857 165 V HN 0.567 nan 8.190 nan 0.000 0.478 166 N N 1.387 120.073 118.700 -0.024 0.000 2.314 166 N HA 0.111 4.851 4.740 -0.000 0.000 0.200 166 N C 0.118 175.615 175.510 -0.021 0.000 1.135 166 N CA 0.167 53.205 53.050 -0.019 0.000 0.835 166 N CB 0.127 38.606 38.487 -0.013 0.000 0.989 166 N HN 0.702 nan 8.380 nan 0.000 0.478 167 K N -1.268 119.115 120.400 -0.029 0.000 2.536 167 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 167 K C -1.498 175.075 176.600 -0.046 0.000 0.965 167 K CA -0.810 55.457 56.287 -0.032 0.000 0.860 167 K CB 1.633 34.115 32.500 -0.030 0.000 1.423 167 K HN -0.342 nan 8.250 nan 0.000 0.438 168 D N 0.155 120.527 120.400 -0.046 0.000 2.348 168 D HA 0.464 5.104 4.640 -0.000 0.000 0.249 168 D C 0.767 177.016 176.300 -0.085 0.000 1.110 168 D CA 1.259 55.224 54.000 -0.059 0.000 0.967 168 D CB 1.098 41.871 40.800 -0.045 0.000 1.139 168 D HN 0.898 nan 8.370 nan 0.000 0.466 169 G N 0.517 109.248 108.800 -0.114 0.000 2.645 169 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.239 169 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.239 169 G C -2.705 172.043 174.900 -0.253 0.000 1.331 169 G CA -0.969 44.024 45.100 -0.178 0.000 0.890 169 G HN 0.447 nan 8.290 nan 0.000 0.572 170 P HA 0.448 nan 4.420 nan 0.000 0.274 170 P C 0.362 177.469 177.300 -0.322 0.000 1.231 170 P CA -0.586 62.192 63.100 -0.537 0.000 0.790 170 P CB 0.826 31.800 31.700 -1.210 0.000 0.951 171 V N 3.427 123.199 119.914 -0.237 0.000 2.673 171 V HA -0.007 4.113 4.120 -0.000 0.000 0.303 171 V C 0.590 176.660 176.094 -0.041 0.000 1.046 171 V CA 0.607 62.844 62.300 -0.105 0.000 1.126 171 V CB -0.337 31.447 31.823 -0.065 0.000 0.934 171 V HN 0.322 nan 8.190 nan 0.000 0.487 172 I N 4.490 125.078 120.570 0.029 0.000 2.354 172 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 172 I C 0.715 176.888 176.117 0.094 0.000 0.989 172 I CA -0.214 61.153 61.300 0.110 0.000 1.188 172 I CB 1.552 39.619 38.000 0.112 0.000 1.342 172 I HN 0.773 nan 8.210 nan 0.000 0.457 173 T N 0.798 115.414 114.554 0.104 0.000 2.726 173 T HA 0.138 4.488 4.350 -0.000 0.000 0.294 173 T C 0.863 175.613 174.700 0.082 0.000 1.013 173 T CA -0.446 61.700 62.100 0.078 0.000 0.996 173 T CB 1.005 69.912 68.868 0.065 0.000 1.016 173 T HN 0.471 nan 8.240 nan 0.000 0.529 174 D N 0.225 120.659 120.400 0.056 0.000 2.265 174 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 174 D C 1.370 177.699 176.300 0.049 0.000 0.977 174 D CA 0.935 54.972 54.000 0.062 0.000 0.871 174 D CB -0.199 40.487 40.800 -0.191 0.000 0.925 174 D HN 0.534 nan 8.370 nan 0.000 0.485 175 N N -0.384 118.328 118.700 0.020 0.000 2.270 175 N HA 0.105 4.845 4.740 -0.000 0.000 0.198 175 N C 0.974 176.504 175.510 0.034 0.000 1.117 175 N CA 0.550 53.611 53.050 0.019 0.000 0.845 175 N CB 1.300 39.783 38.487 -0.006 0.000 0.980 175 N HN 0.177 nan 8.380 nan 0.000 0.486 176 G N 0.979 109.813 108.800 0.056 0.000 2.132 176 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.234 176 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.234 176 G C 0.016 174.941 174.900 0.042 0.000 0.989 176 G CA -0.292 44.841 45.100 0.055 0.000 0.676 176 G HN 0.280 nan 8.290 nan 0.000 0.522 177 N N -0.625 118.110 118.700 0.058 0.000 2.530 177 N HA 0.753 5.493 4.740 -0.000 0.000 0.283 177 N C -0.218 175.431 175.510 0.233 0.000 1.238 177 N CA -0.383 52.696 53.050 0.049 0.000 0.971 177 N CB 0.526 39.031 38.487 0.030 0.000 1.195 177 N HN -0.059 nan 8.380 nan 0.000 0.583 178 F N 0.389 120.347 119.950 0.014 0.000 2.408 178 F HA 0.557 5.084 4.527 0.000 0.000 0.325 178 F C 0.558 176.368 175.800 0.016 0.000 1.082 178 F CA -1.102 56.892 58.000 -0.009 0.000 1.032 178 F CB 0.498 39.481 39.000 -0.029 0.000 1.259 178 F HN 0.159 nan 8.300 nan 0.000 0.503 179 I N 1.876 122.561 120.570 0.192 0.000 2.582 179 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 179 I C -1.410 174.766 176.117 0.099 0.000 1.066 179 I CA -0.455 60.923 61.300 0.129 0.000 1.053 179 I CB 1.769 39.821 38.000 0.087 0.000 1.241 179 I HN 0.349 nan 8.210 nan 0.000 0.421 180 I N 6.190 126.835 120.570 0.124 0.000 2.404 180 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 180 I C -0.934 175.240 176.117 0.095 0.000 0.992 180 I CA -0.627 60.742 61.300 0.116 0.000 1.149 180 I CB 1.553 39.651 38.000 0.162 0.000 1.315 180 I HN 0.401 nan 8.210 nan 0.000 0.446 181 D N 6.634 127.074 120.400 0.067 0.000 2.329 181 D HA 0.439 5.079 4.640 -0.000 0.000 0.232 181 D C -0.475 175.849 176.300 0.039 0.000 1.088 181 D CA -0.132 53.905 54.000 0.061 0.000 0.835 181 D CB 2.069 42.894 40.800 0.042 0.000 1.078 181 D HN 0.509 nan 8.370 nan 0.000 0.495 182 A N 2.736 125.584 122.820 0.046 0.000 2.273 182 A HA 0.343 4.663 4.320 -0.000 0.000 0.315 182 A C -0.003 177.529 177.584 -0.087 0.000 1.256 182 A CA -0.778 51.215 52.037 -0.073 0.000 0.851 182 A CB 0.967 19.905 19.000 -0.104 0.000 1.172 182 A HN 0.225 nan 8.150 nan 0.000 0.508 183 K N 3.405 123.727 120.400 -0.131 0.000 2.263 183 K HA 0.516 4.836 4.320 -0.000 0.000 0.282 183 K C -1.354 175.174 176.600 -0.119 0.000 1.089 183 K CA -0.248 56.018 56.287 -0.035 0.000 0.907 183 K CB -0.514 31.986 32.500 0.000 0.000 1.148 183 K HN 0.412 nan 8.250 nan 0.000 0.470 184 F N 5.309 125.308 119.950 0.082 0.000 2.370 184 F HA 0.307 4.834 4.527 -0.000 0.000 0.319 184 F C -1.023 174.829 175.800 0.087 0.000 1.129 184 F CA -2.041 56.008 58.000 0.082 0.000 1.109 184 F CB 0.564 39.611 39.000 0.079 0.000 1.262 184 F HN 0.539 nan 8.300 nan 0.000 0.534 185 P HA -0.129 nan 4.420 nan 0.000 0.211 185 P C -0.819 176.595 177.300 0.191 0.000 1.179 185 P CA 1.592 64.794 63.100 0.170 0.000 0.910 185 P CB 0.166 31.933 31.700 0.112 0.000 0.785 186 R N -2.009 118.579 120.500 0.146 0.000 2.736 186 R HA 0.439 4.779 4.340 -0.000 0.000 0.250 186 R C -1.980 174.354 176.300 0.056 0.000 1.098 186 R CA -0.390 55.775 56.100 0.108 0.000 0.978 186 R CB -0.290 29.779 30.300 -0.386 0.000 1.263 186 R HN -0.146 nan 8.270 nan 0.000 0.460 187 I N 3.837 124.459 120.570 0.086 0.000 2.354 187 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 187 I C -0.038 176.078 176.117 -0.002 0.000 1.007 187 I CA -0.722 60.578 61.300 0.000 0.000 1.167 187 I CB 1.845 39.823 38.000 -0.035 0.000 1.320 187 I HN 0.742 nan 8.210 nan 0.000 0.458 188 D N 3.161 123.540 120.400 -0.034 0.000 2.289 188 D HA -0.058 4.582 4.640 -0.000 0.000 0.207 188 D C 0.375 176.660 176.300 -0.026 0.000 0.966 188 D CA 1.222 55.205 54.000 -0.029 0.000 0.868 188 D CB 0.366 41.140 40.800 -0.044 0.000 0.943 188 D HN 0.438 nan 8.370 nan 0.000 0.514 189 D N -0.354 120.020 120.400 -0.043 0.000 2.412 189 D HA 0.165 4.805 4.640 -0.000 0.000 0.276 189 D C -1.968 174.299 176.300 -0.055 0.000 1.196 189 D CA -2.062 51.912 54.000 -0.043 0.000 0.905 189 D CB 1.594 42.363 40.800 -0.051 0.000 1.081 189 D HN -0.189 nan 8.370 nan 0.000 0.502 190 P HA -0.118 nan 4.420 nan 0.000 0.215 190 P C 1.624 178.898 177.300 -0.043 0.000 1.153 190 P CA 0.281 63.358 63.100 -0.038 0.000 0.853 190 P CB 0.469 32.170 31.700 0.002 0.000 0.788 191 L N 0.212 121.418 121.223 -0.028 0.000 1.994 191 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 191 L C 1.719 178.562 176.870 -0.046 0.000 1.071 191 L CA 2.074 56.898 54.840 -0.028 0.000 0.745 191 L CB -1.447 40.604 42.059 -0.013 0.000 0.892 191 L HN -0.096 nan 8.230 nan 0.000 0.431 192 D N -0.889 119.479 120.400 -0.052 0.000 2.144 192 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 192 D C 2.125 178.370 176.300 -0.090 0.000 0.984 192 D CA 1.652 55.614 54.000 -0.064 0.000 0.834 192 D CB -0.027 40.736 40.800 -0.062 0.000 0.955 192 D HN 0.355 nan 8.370 nan 0.000 0.465 193 M N 1.350 120.881 119.600 -0.115 0.000 2.117 193 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 193 M C 1.919 178.138 176.300 -0.136 0.000 1.065 193 M CA 1.527 56.729 55.300 -0.164 0.000 1.114 193 M CB -0.259 32.205 32.600 -0.228 0.000 1.361 193 M HN -0.069 nan 8.290 nan 0.000 0.408 194 E N -0.152 119.986 120.200 -0.104 0.000 2.051 194 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 194 E C 1.941 178.494 176.600 -0.079 0.000 0.991 194 E CA 1.875 58.224 56.400 -0.086 0.000 0.799 194 E CB -0.297 29.357 29.700 -0.077 0.000 0.748 194 E HN 0.664 nan 8.360 nan 0.000 0.449 195 I N 1.046 121.573 120.570 -0.072 0.000 2.202 195 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 195 I C 2.384 178.467 176.117 -0.057 0.000 1.091 195 I CA 0.974 62.236 61.300 -0.062 0.000 1.368 195 I CB -0.176 37.794 38.000 -0.050 0.000 1.058 195 I HN 0.084 nan 8.210 nan 0.000 0.410 196 E N 0.628 120.789 120.200 -0.065 0.000 2.152 196 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 196 E C 2.344 178.921 176.600 -0.038 0.000 0.983 196 E CA 0.811 57.176 56.400 -0.058 0.000 0.818 196 E CB -0.227 29.423 29.700 -0.083 0.000 0.758 196 E HN 0.490 nan 8.360 nan 0.000 0.467 197 L N 0.994 122.193 121.223 -0.040 0.000 2.042 197 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 197 L C 1.911 178.795 176.870 0.024 0.000 1.076 197 L CA 1.228 56.075 54.840 0.012 0.000 0.749 197 L CB -0.390 41.676 42.059 0.012 0.000 0.893 197 L HN 0.178 nan 8.230 nan 0.000 0.432 198 N N -1.212 117.483 118.700 -0.009 0.000 2.519 198 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 198 N C 1.510 177.016 175.510 -0.007 0.000 1.062 198 N CA 1.284 54.325 53.050 -0.014 0.000 0.910 198 N CB 0.072 38.531 38.487 -0.047 0.000 0.958 198 N HN 0.486 nan 8.380 nan 0.000 0.445 199 T N -1.286 113.267 114.554 -0.002 0.000 3.055 199 T HA 0.082 4.432 4.350 -0.000 0.000 0.265 199 T C 0.811 175.524 174.700 0.021 0.000 1.111 199 T CA 0.109 62.210 62.100 0.002 0.000 1.118 199 T CB -0.211 68.656 68.868 -0.002 0.000 0.909 199 T HN 0.053 nan 8.240 nan 0.000 0.501 200 I N 3.316 123.912 120.570 0.043 0.000 2.587 200 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 200 I C -2.296 173.842 176.117 0.036 0.000 1.134 200 I CA -2.269 59.066 61.300 0.058 0.000 1.410 200 I CB 0.429 38.487 38.000 0.097 0.000 1.392 200 I HN -0.005 nan 8.210 nan 0.000 0.545 201 P HA 0.088 nan 4.420 nan 0.000 0.266 201 P C 0.780 178.089 177.300 0.015 0.000 1.215 201 P CA 0.541 63.649 63.100 0.013 0.000 0.763 201 P CB 0.747 32.450 31.700 0.006 0.000 0.806 202 G N 1.796 110.603 108.800 0.012 0.000 2.259 202 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 202 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 202 G C -0.044 174.875 174.900 0.032 0.000 1.001 202 G CA -0.353 44.757 45.100 0.017 0.000 0.627 202 G HN 0.503 nan 8.290 nan 0.000 0.501 203 V N 2.576 122.514 119.914 0.039 0.000 2.427 203 V HA 0.429 4.549 4.120 -0.000 0.000 0.268 203 V C 1.643 177.751 176.094 0.023 0.000 1.046 203 V CA 0.293 62.621 62.300 0.048 0.000 0.970 203 V CB 1.124 32.984 31.823 0.061 0.000 1.001 203 V HN 0.360 nan 8.190 nan 0.000 0.476 204 I N 2.636 123.219 120.570 0.021 0.000 2.429 204 I HA 0.188 4.358 4.170 -0.000 0.000 0.247 204 I C 0.838 176.947 176.117 -0.014 0.000 1.099 204 I CA 0.732 62.032 61.300 -0.001 0.000 1.422 204 I CB 0.397 38.399 38.000 0.003 0.000 1.112 204 I HN 0.591 nan 8.210 nan 0.000 0.430 205 E N 0.867 121.069 120.200 0.003 0.000 2.388 205 E HA 0.286 4.636 4.350 -0.000 0.000 0.280 205 E C -1.611 175.003 176.600 0.023 0.000 1.019 205 E CA -0.792 55.598 56.400 -0.016 0.000 0.806 205 E CB 1.254 30.940 29.700 -0.024 0.000 1.246 205 E HN 0.200 nan 8.360 nan 0.000 0.443 206 N N 0.674 119.378 118.700 0.005 0.000 2.328 206 N HA 0.399 5.139 4.740 -0.000 0.000 0.299 206 N C 0.404 175.968 175.510 0.091 0.000 1.179 206 N CA -0.481 52.605 53.050 0.060 0.000 0.793 206 N CB 1.787 40.309 38.487 0.059 0.000 1.366 206 N HN 0.503 nan 8.380 nan 0.000 0.493 207 G N 0.163 109.069 108.800 0.177 0.000 2.848 207 G HA2 0.098 4.058 3.960 -0.000 0.000 0.208 207 G HA3 0.098 4.058 3.960 -0.000 0.000 0.208 207 G C 0.552 175.676 174.900 0.373 0.000 1.152 207 G CA -0.086 45.198 45.100 0.306 0.000 0.789 207 G HN 0.602 nan 8.290 nan 0.000 0.531 208 I N 1.007 121.698 120.570 0.203 0.000 2.379 208 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 208 I C -0.681 175.545 176.117 0.181 0.000 1.063 208 I CA -0.370 61.035 61.300 0.174 0.000 1.351 208 I CB 0.741 38.763 38.000 0.037 0.000 1.410 208 I HN -0.126 nan 8.210 nan 0.000 0.505 209 F N 6.006 125.989 119.950 0.054 0.000 2.310 209 F HA 0.506 5.033 4.527 0.000 0.000 0.365 209 F C 0.599 176.446 175.800 0.078 0.000 1.080 209 F CA -0.504 57.546 58.000 0.084 0.000 1.187 209 F CB 0.884 39.970 39.000 0.143 0.000 1.465 209 F HN 0.422 nan 8.300 nan 0.000 0.496 210 A N 1.589 124.490 122.820 0.136 0.000 2.312 210 A HA 0.574 4.894 4.320 -0.000 0.000 0.328 210 A C 0.404 178.040 177.584 0.086 0.000 1.158 210 A CA -0.421 51.674 52.037 0.096 0.000 0.821 210 A CB 0.489 19.515 19.000 0.044 0.000 1.170 210 A HN 0.665 nan 8.150 nan 0.000 0.490 211 D N -0.250 120.195 120.400 0.075 0.000 2.800 211 D HA -0.172 4.468 4.640 -0.000 0.000 0.232 211 D C 0.093 176.441 176.300 0.080 0.000 1.137 211 D CA 1.623 55.657 54.000 0.058 0.000 0.718 211 D CB -1.139 39.682 40.800 0.035 0.000 1.084 211 D HN 0.591 nan 8.370 nan 0.000 0.432 212 I N -1.855 118.800 120.570 0.142 0.000 4.738 212 I HA 0.329 4.499 4.170 -0.000 0.000 0.315 212 I C 0.578 176.879 176.117 0.307 0.000 1.214 212 I CA 0.307 61.732 61.300 0.209 0.000 1.337 212 I CB 0.070 38.229 38.000 0.265 0.000 1.433 212 I HN 0.154 nan 8.210 nan 0.000 0.472 213 A N 1.419 124.383 122.820 0.239 0.000 2.488 213 A HA 0.122 4.442 4.320 -0.000 0.000 0.249 213 A C 0.277 177.828 177.584 -0.055 0.000 1.083 213 A CA 0.272 52.290 52.037 -0.032 0.000 0.768 213 A CB 0.064 18.921 19.000 -0.239 0.000 1.017 213 A HN 0.463 nan 8.150 nan 0.000 0.496 214 D N 1.326 121.664 120.400 -0.104 0.000 2.431 214 D HA 0.190 4.830 4.640 -0.000 0.000 0.235 214 D C 0.109 176.327 176.300 -0.136 0.000 0.980 214 D CA 1.078 55.030 54.000 -0.080 0.000 0.912 214 D CB 0.322 41.097 40.800 -0.043 0.000 1.056 214 D HN 0.563 nan 8.370 nan 0.000 0.494 215 I N 1.411 121.842 120.570 -0.231 0.000 2.533 215 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 215 I C -0.876 175.062 176.117 -0.298 0.000 1.056 215 I CA -0.847 60.303 61.300 -0.250 0.000 1.057 215 I CB 3.162 40.948 38.000 -0.357 0.000 1.240 215 I HN -0.369 nan 8.210 nan 0.000 0.423 216 V N 6.747 126.530 119.914 -0.218 0.000 2.357 216 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 216 V C 0.045 176.048 176.094 -0.152 0.000 1.018 216 V CA -0.446 61.728 62.300 -0.211 0.000 0.841 216 V CB 1.638 33.359 31.823 -0.170 0.000 0.991 216 V HN 0.469 nan 8.190 nan 0.000 0.437 217 I N 5.506 125.981 120.570 -0.158 0.000 2.304 217 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 217 I C -0.498 175.579 176.117 -0.066 0.000 1.018 217 I CA -0.488 60.758 61.300 -0.088 0.000 1.260 217 I CB 1.571 39.524 38.000 -0.078 0.000 1.390 217 I HN 0.294 nan 8.210 nan 0.000 0.475 218 V N 5.573 125.462 119.914 -0.040 0.000 2.384 218 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 218 V C 0.684 176.768 176.094 -0.017 0.000 1.020 218 V CA -0.690 61.590 62.300 -0.034 0.000 0.850 218 V CB 1.453 33.255 31.823 -0.035 0.000 0.987 218 V HN 0.870 nan 8.190 nan 0.000 0.436 219 G N 3.102 111.894 108.800 -0.013 0.000 2.355 219 G HA2 0.513 4.473 3.960 -0.000 0.000 0.276 219 G HA3 0.513 4.473 3.960 -0.000 0.000 0.276 219 G C -0.073 174.821 174.900 -0.011 0.000 1.198 219 G CA 0.034 45.129 45.100 -0.008 0.000 0.876 219 G HN 0.616 nan 8.290 nan 0.000 0.478 220 T N 1.027 115.575 114.554 -0.010 0.000 2.919 220 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 220 T C 2.010 176.704 174.700 -0.010 0.000 1.020 220 T CA 0.113 62.207 62.100 -0.010 0.000 0.994 220 T CB 1.289 70.151 68.868 -0.009 0.000 1.180 220 T HN 0.604 nan 8.240 nan 0.000 0.566 221 R N 0.957 121.451 120.500 -0.009 0.000 2.193 221 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 221 R C 1.514 177.809 176.300 -0.009 0.000 1.110 221 R CA 1.964 58.059 56.100 -0.008 0.000 0.988 221 R CB -0.919 29.377 30.300 -0.007 0.000 0.871 221 R HN 0.777 nan 8.270 nan 0.000 0.458 222 E N -2.216 117.979 120.200 -0.008 0.000 2.571 222 E HA 0.244 4.594 4.350 -0.000 0.000 0.222 222 E C 0.803 177.398 176.600 -0.008 0.000 0.904 222 E CA 0.702 57.097 56.400 -0.008 0.000 1.157 222 E CB 0.060 29.756 29.700 -0.006 0.000 1.158 222 E HN 0.488 nan 8.360 nan 0.000 0.540 223 G N -0.032 108.763 108.800 -0.008 0.000 2.635 223 G HA2 0.472 4.432 3.960 -0.000 0.000 0.194 223 G HA3 0.472 4.432 3.960 -0.000 0.000 0.194 223 G C -1.560 173.337 174.900 -0.004 0.000 1.198 223 G CA 0.047 45.144 45.100 -0.006 0.000 0.972 223 G HN 0.019 nan 8.290 nan 0.000 0.520 224 V N 0.437 120.352 119.914 0.001 0.000 2.735 224 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 224 V C -0.644 175.454 176.094 0.007 0.000 1.061 224 V CA -0.755 61.549 62.300 0.006 0.000 0.913 224 V CB 1.770 33.602 31.823 0.016 0.000 1.005 224 V HN 0.702 nan 8.190 nan 0.000 0.428 225 K N 2.232 122.635 120.400 0.005 0.000 2.435 225 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 225 K C -1.095 175.509 176.600 0.006 0.000 0.954 225 K CA -0.928 55.362 56.287 0.004 0.000 0.820 225 K CB 2.813 35.310 32.500 -0.006 0.000 1.292 225 K HN 0.645 nan 8.250 nan 0.000 0.436 226 K N 3.082 123.490 120.400 0.012 0.000 2.579 226 K HA 0.315 4.635 4.320 -0.000 0.000 0.250 226 K C -1.515 175.082 176.600 -0.005 0.000 0.952 226 K CA -0.617 55.678 56.287 0.013 0.000 0.857 226 K CB 0.683 33.223 32.500 0.067 0.000 1.123 226 K HN 0.294 nan 8.250 nan 0.000 0.433 227 L N 3.126 124.329 121.223 -0.034 0.000 2.343 227 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 227 L C -0.301 176.539 176.870 -0.050 0.000 1.056 227 L CA 0.015 54.832 54.840 -0.038 0.000 0.804 227 L CB 1.501 43.531 42.059 -0.049 0.000 1.203 227 L HN 0.673 nan 8.230 nan 0.000 0.440 228 E N 1.856 122.036 120.200 -0.035 0.000 2.331 228 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 228 E C -0.719 175.864 176.600 -0.028 0.000 0.895 228 E CA -1.121 55.258 56.400 -0.036 0.000 0.753 228 E CB 2.145 31.838 29.700 -0.012 0.000 1.216 228 E HN 0.281 nan 8.360 nan 0.000 0.434 229 R N 0.000 120.481 120.500 -0.032 0.000 2.786 229 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 229 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 229 R CB 0.000 30.290 30.300 -0.018 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535