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 1zyk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGT GGDGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKS 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 N N 2.145 120.847 118.700 0.004 0.000 2.724 2 N HA -0.147 4.593 4.740 -0.000 0.000 0.288 2 N C 0.421 175.938 175.510 0.012 0.000 1.645 2 N CA 0.740 53.794 53.050 0.007 0.000 1.260 2 N CB 0.023 38.514 38.487 0.007 0.000 0.937 2 N HN 0.533 nan 8.380 nan 0.000 0.486 3 I N 3.178 123.756 120.570 0.014 0.000 2.194 3 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 3 I C 2.159 178.290 176.117 0.023 0.000 1.093 3 I CA 1.352 62.665 61.300 0.021 0.000 1.355 3 I CB -1.104 36.910 38.000 0.023 0.000 1.046 3 I HN 0.570 nan 8.210 nan 0.000 0.413 4 N N 1.140 119.851 118.700 0.018 0.000 2.084 4 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 4 N C 1.728 177.249 175.510 0.017 0.000 1.030 4 N CA 1.272 54.332 53.050 0.018 0.000 0.849 4 N CB -0.331 38.164 38.487 0.014 0.000 1.012 4 N HN 0.529 nan 8.380 nan 0.000 0.423 5 E N 0.828 121.037 120.200 0.015 0.000 2.085 5 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 5 E C 2.089 178.700 176.600 0.018 0.000 0.994 5 E CA 0.677 57.086 56.400 0.014 0.000 0.801 5 E CB -0.096 29.611 29.700 0.012 0.000 0.743 5 E HN 0.362 nan 8.360 nan 0.000 0.453 6 I N 0.574 121.157 120.570 0.023 0.000 2.163 6 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 6 I C 2.480 178.617 176.117 0.032 0.000 1.081 6 I CA 0.525 61.843 61.300 0.030 0.000 1.353 6 I CB -0.161 37.861 38.000 0.038 0.000 1.054 6 I HN 0.153 nan 8.210 nan 0.000 0.407 7 L N 1.202 122.444 121.223 0.032 0.000 2.012 7 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 7 L C 2.351 179.235 176.870 0.023 0.000 1.073 7 L CA 1.966 56.825 54.840 0.031 0.000 0.748 7 L CB -0.696 41.380 42.059 0.030 0.000 0.891 7 L HN 0.078 nan 8.230 nan 0.000 0.431 8 K N -0.546 119.866 120.400 0.019 0.000 2.097 8 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 8 K C 2.192 178.800 176.600 0.014 0.000 1.049 8 K CA 1.670 57.966 56.287 0.015 0.000 0.933 8 K CB -0.200 32.307 32.500 0.013 0.000 0.717 8 K HN 0.320 nan 8.250 nan 0.000 0.442 9 K N 1.254 121.663 120.400 0.016 0.000 2.026 9 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 9 K C 1.968 178.577 176.600 0.014 0.000 1.048 9 K CA 1.107 57.403 56.287 0.015 0.000 0.929 9 K CB -0.004 32.507 32.500 0.018 0.000 0.713 9 K HN 0.045 nan 8.250 nan 0.000 0.439 10 L N 0.874 122.108 121.223 0.018 0.000 2.093 10 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 10 L C 2.355 179.231 176.870 0.010 0.000 1.085 10 L CA 0.522 55.371 54.840 0.015 0.000 0.755 10 L CB -0.369 41.702 42.059 0.021 0.000 0.904 10 L HN 0.237 nan 8.230 nan 0.000 0.435 11 I N 0.336 120.913 120.570 0.012 0.000 2.361 11 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 11 I C 1.595 177.716 176.117 0.007 0.000 1.133 11 I CA 1.337 62.643 61.300 0.010 0.000 1.413 11 I CB -0.929 37.077 38.000 0.011 0.000 1.073 11 I HN 0.382 nan 8.210 nan 0.000 0.424 12 N N 1.597 120.301 118.700 0.007 0.000 2.461 12 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 12 N C 0.118 175.630 175.510 0.002 0.000 1.134 12 N CA 0.165 53.218 53.050 0.004 0.000 0.878 12 N CB -0.010 38.480 38.487 0.005 0.000 0.972 12 N HN 0.335 nan 8.380 nan 0.000 0.456 13 K N -0.397 120.004 120.400 0.002 0.000 3.125 13 K HA -0.113 4.207 4.320 -0.000 0.000 0.268 13 K C -0.869 175.730 176.600 -0.001 0.000 1.078 13 K CA 0.277 56.563 56.287 -0.002 0.000 0.775 13 K CB -1.962 30.535 32.500 -0.004 0.000 1.253 13 K HN 0.011 nan 8.250 nan 0.000 0.486 14 S N 1.373 117.074 115.700 0.002 0.000 2.437 14 S HA 0.221 4.691 4.470 -0.000 0.000 0.305 14 S C -0.074 174.529 174.600 0.005 0.000 1.109 14 S CA -0.984 57.218 58.200 0.003 0.000 1.099 14 S CB 1.233 64.436 63.200 0.006 0.000 1.004 14 S HN 0.099 nan 8.310 nan 0.000 0.475 15 D N 2.117 122.519 120.400 0.003 0.000 2.400 15 D HA 0.194 4.834 4.640 -0.000 0.000 0.238 15 D C 0.192 176.501 176.300 0.015 0.000 1.157 15 D CA 0.197 54.200 54.000 0.005 0.000 0.889 15 D CB 0.465 41.267 40.800 0.003 0.000 1.199 15 D HN 0.322 nan 8.370 nan 0.000 0.436 16 L N 1.151 122.389 121.223 0.024 0.000 2.375 16 L HA 0.260 4.600 4.340 -0.000 0.000 0.268 16 L C 0.952 177.843 176.870 0.035 0.000 1.058 16 L CA -0.986 53.876 54.840 0.035 0.000 0.803 16 L CB 0.783 42.878 42.059 0.059 0.000 1.212 16 L HN 0.125 nan 8.230 nan 0.000 0.451 17 E N 0.834 121.053 120.200 0.032 0.000 2.374 17 E HA 0.162 4.512 4.350 -0.000 0.000 0.260 17 E C 1.168 177.791 176.600 0.038 0.000 1.101 17 E CA -0.163 56.255 56.400 0.029 0.000 0.907 17 E CB 1.383 31.096 29.700 0.021 0.000 1.014 17 E HN 0.462 nan 8.360 nan 0.000 0.427 18 I N 1.363 121.954 120.570 0.036 0.000 2.145 18 I HA -0.397 3.773 4.170 -0.000 0.000 0.244 18 I C 1.554 177.690 176.117 0.032 0.000 1.075 18 I CA 1.545 62.869 61.300 0.041 0.000 1.332 18 I CB -0.286 37.734 38.000 0.034 0.000 1.033 18 I HN 0.428 nan 8.210 nan 0.000 0.410 19 N N 0.283 118.994 118.700 0.018 0.000 2.331 19 N HA -0.136 4.604 4.740 -0.000 0.000 0.180 19 N C 1.678 177.189 175.510 0.002 0.000 1.019 19 N CA 0.794 53.847 53.050 0.005 0.000 0.881 19 N CB -0.005 38.482 38.487 0.001 0.000 0.972 19 N HN 0.360 nan 8.380 nan 0.000 0.435 20 E N 0.394 120.603 120.200 0.015 0.000 2.017 20 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 20 E C 1.999 178.610 176.600 0.020 0.000 0.997 20 E CA 1.224 57.634 56.400 0.017 0.000 0.804 20 E CB -0.177 29.541 29.700 0.030 0.000 0.757 20 E HN 0.402 nan 8.360 nan 0.000 0.448 21 A N 1.341 124.196 122.820 0.058 0.000 1.908 21 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 21 A C 2.061 179.603 177.584 -0.070 0.000 1.181 21 A CA 1.876 53.983 52.037 0.117 0.000 0.627 21 A CB -0.537 18.610 19.000 0.245 0.000 0.818 21 A HN 0.302 nan 8.150 nan 0.000 0.445 22 E N -0.526 119.639 120.200 -0.057 0.000 2.047 22 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 22 E C 1.864 178.370 176.600 -0.156 0.000 0.987 22 E CA 1.213 57.538 56.400 -0.125 0.000 0.799 22 E CB -0.070 29.599 29.700 -0.052 0.000 0.752 22 E HN 0.533 nan 8.360 nan 0.000 0.449 23 E N 0.684 120.827 120.200 -0.094 0.000 2.077 23 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 23 E C 2.213 178.748 176.600 -0.108 0.000 0.989 23 E CA 0.676 57.028 56.400 -0.080 0.000 0.800 23 E CB -0.474 29.201 29.700 -0.042 0.000 0.746 23 E HN 0.284 nan 8.360 nan 0.000 0.452 24 L N 1.018 122.170 121.223 -0.119 0.000 2.012 24 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 24 L C 2.214 178.934 176.870 -0.251 0.000 1.073 24 L CA 2.304 57.072 54.840 -0.119 0.000 0.748 24 L CB -0.792 41.244 42.059 -0.039 0.000 0.891 24 L HN 0.054 nan 8.230 nan 0.000 0.431 25 A N -0.560 121.919 122.820 -0.568 0.000 1.902 25 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 25 A C 2.341 179.757 177.584 -0.280 0.000 1.181 25 A CA 2.022 53.605 52.037 -0.756 0.000 0.623 25 A CB -0.565 17.711 19.000 -1.207 0.000 0.818 25 A HN 0.539 nan 8.150 nan 0.000 0.443 26 K N -0.416 119.862 120.400 -0.204 0.000 2.097 26 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 26 K C 2.296 178.857 176.600 -0.065 0.000 1.049 26 K CA 1.106 57.332 56.287 -0.101 0.000 0.933 26 K CB -0.306 32.145 32.500 -0.080 0.000 0.717 26 K HN 0.456 nan 8.250 nan 0.000 0.442 27 A N 1.450 124.230 122.820 -0.067 0.000 1.898 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 27 A C 2.093 179.667 177.584 -0.017 0.000 1.181 27 A CA 1.130 53.146 52.037 -0.035 0.000 0.620 27 A CB -0.477 18.506 19.000 -0.028 0.000 0.819 27 A HN 0.145 nan 8.150 nan 0.000 0.442 28 I N -0.348 120.215 120.570 -0.011 0.000 2.163 28 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 28 I C 2.245 178.375 176.117 0.022 0.000 1.081 28 I CA 1.422 62.744 61.300 0.036 0.000 1.353 28 I CB -0.385 37.685 38.000 0.115 0.000 1.054 28 I HN 0.270 nan 8.210 nan 0.000 0.407 29 I N 0.381 120.962 120.570 0.017 0.000 2.361 29 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 29 I C 2.383 178.489 176.117 -0.019 0.000 1.133 29 I CA 1.199 62.497 61.300 -0.004 0.000 1.413 29 I CB -0.394 37.616 38.000 0.016 0.000 1.073 29 I HN 0.148 nan 8.210 nan 0.000 0.424 30 R N 0.880 121.369 120.500 -0.018 0.000 2.307 30 R HA 0.043 4.383 4.340 -0.000 0.000 0.199 30 R C 1.363 177.652 176.300 -0.019 0.000 1.000 30 R CA 0.687 56.775 56.100 -0.021 0.000 1.023 30 R CB -0.083 30.204 30.300 -0.021 0.000 0.908 30 R HN 0.515 nan 8.270 nan 0.000 0.473 31 G N 2.261 111.052 108.800 -0.015 0.000 2.160 31 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 31 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 31 G C 0.186 175.082 174.900 -0.007 0.000 1.008 31 G CA 0.580 45.673 45.100 -0.012 0.000 0.724 31 G HN 0.638 nan 8.290 nan 0.000 0.514 32 E N -0.860 119.337 120.200 -0.005 0.000 2.411 32 E HA 0.475 4.825 4.350 -0.000 0.000 0.204 32 E C -0.036 176.565 176.600 0.002 0.000 1.059 32 E CA -0.368 56.030 56.400 -0.004 0.000 1.112 32 E CB 0.873 30.569 29.700 -0.007 0.000 1.168 32 E HN 0.289 nan 8.360 nan 0.000 0.445 33 V N 1.780 121.699 119.914 0.008 0.000 2.623 33 V HA 0.283 4.403 4.120 -0.000 0.000 0.304 33 V C -2.364 173.741 176.094 0.019 0.000 1.054 33 V CA -2.184 60.126 62.300 0.017 0.000 0.882 33 V CB 1.965 33.804 31.823 0.027 0.000 1.002 33 V HN 0.163 nan 8.190 nan 0.000 0.424 34 P HA 0.071 nan 4.420 nan 0.000 0.264 34 P C 0.969 178.283 177.300 0.023 0.000 1.179 34 P CA 0.191 63.301 63.100 0.017 0.000 0.763 34 P CB 0.637 32.346 31.700 0.016 0.000 0.806 35 E N 1.749 121.960 120.200 0.019 0.000 2.097 35 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 35 E C 1.750 178.367 176.600 0.029 0.000 1.000 35 E CA 1.262 57.675 56.400 0.023 0.000 0.804 35 E CB -0.318 29.392 29.700 0.016 0.000 0.740 35 E HN 0.499 nan 8.360 nan 0.000 0.454 36 I N 0.991 121.576 120.570 0.024 0.000 2.208 36 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 36 I C 2.406 178.543 176.117 0.032 0.000 1.097 36 I CA 1.140 62.456 61.300 0.025 0.000 1.363 36 I CB -0.154 37.859 38.000 0.020 0.000 1.051 36 I HN 0.093 nan 8.210 nan 0.000 0.413 37 L N -0.680 120.563 121.223 0.033 0.000 2.131 37 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 37 L C 2.504 179.408 176.870 0.056 0.000 1.087 37 L CA 0.523 55.387 54.840 0.040 0.000 0.767 37 L CB -0.422 41.658 42.059 0.035 0.000 0.917 37 L HN 0.054 nan 8.230 nan 0.000 0.441 38 V N -0.794 119.156 119.914 0.061 0.000 2.343 38 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 38 V C 2.721 178.872 176.094 0.095 0.000 1.051 38 V CA 2.095 64.449 62.300 0.090 0.000 1.036 38 V CB -0.380 31.492 31.823 0.082 0.000 0.654 38 V HN 0.461 nan 8.190 nan 0.000 0.451 39 S N -0.173 115.569 115.700 0.069 0.000 2.356 39 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 39 S C 2.127 176.762 174.600 0.059 0.000 1.032 39 S CA 1.743 59.980 58.200 0.063 0.000 1.005 39 S CB -0.345 62.882 63.200 0.045 0.000 0.867 39 S HN 0.617 nan 8.310 nan 0.000 0.449 40 A N 1.162 124.012 122.820 0.051 0.000 1.930 40 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 40 A C 2.145 179.758 177.584 0.049 0.000 1.175 40 A CA 1.379 53.442 52.037 0.043 0.000 0.627 40 A CB -0.712 18.310 19.000 0.036 0.000 0.815 40 A HN 0.627 nan 8.150 nan 0.000 0.443 41 I N -0.198 120.411 120.570 0.066 0.000 2.226 41 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 41 I C 2.317 178.474 176.117 0.067 0.000 1.100 41 I CA 1.044 62.389 61.300 0.075 0.000 1.374 41 I CB -0.303 37.762 38.000 0.108 0.000 1.057 41 I HN 0.302 nan 8.210 nan 0.000 0.413 42 L N -0.203 121.072 121.223 0.086 0.000 2.046 42 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 42 L C 2.591 179.481 176.870 0.033 0.000 1.077 42 L CA 1.024 55.904 54.840 0.066 0.000 0.747 42 L CB -0.702 41.432 42.059 0.124 0.000 0.896 42 L HN 0.103 nan 8.230 nan 0.000 0.432 43 V N 0.228 120.166 119.914 0.040 0.000 2.307 43 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 43 V C 2.796 178.900 176.094 0.016 0.000 1.045 43 V CA 1.815 64.132 62.300 0.028 0.000 1.024 43 V CB -0.828 31.013 31.823 0.030 0.000 0.651 43 V HN 0.466 nan 8.190 nan 0.000 0.449 44 A N -0.404 122.426 122.820 0.018 0.000 1.902 44 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 44 A C 2.151 179.733 177.584 -0.003 0.000 1.181 44 A CA 1.844 53.887 52.037 0.010 0.000 0.623 44 A CB -0.592 18.418 19.000 0.017 0.000 0.818 44 A HN 0.405 nan 8.150 nan 0.000 0.443 45 L N -0.230 120.985 121.223 -0.014 0.000 2.046 45 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 45 L C 2.501 179.341 176.870 -0.050 0.000 1.077 45 L CA 2.274 57.083 54.840 -0.051 0.000 0.747 45 L CB -0.781 41.215 42.059 -0.104 0.000 0.896 45 L HN 0.528 nan 8.230 nan 0.000 0.432 46 R N -1.356 119.127 120.500 -0.029 0.000 2.073 46 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 46 R C 2.219 178.518 176.300 -0.000 0.000 1.120 46 R CA 1.297 57.392 56.100 -0.009 0.000 0.967 46 R CB -0.136 30.172 30.300 0.013 0.000 0.862 46 R HN 0.291 nan 8.270 nan 0.000 0.436 47 M N 0.483 120.083 119.600 0.001 0.000 2.229 47 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 47 M C 2.317 178.614 176.300 -0.006 0.000 1.063 47 M CA 1.490 56.791 55.300 0.001 0.000 1.114 47 M CB -0.229 32.374 32.600 0.004 0.000 1.387 47 M HN 0.141 nan 8.290 nan 0.000 0.420 48 K N 0.556 120.950 120.400 -0.010 0.000 2.103 48 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 48 K C 0.351 176.940 176.600 -0.019 0.000 1.052 48 K CA 1.256 57.535 56.287 -0.014 0.000 0.945 48 K CB 0.171 32.663 32.500 -0.015 0.000 0.722 48 K HN 0.391 nan 8.250 nan 0.000 0.443 49 G N 3.136 111.923 108.800 -0.022 0.000 3.380 49 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.685 49 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.685 49 G C -1.038 173.843 174.900 -0.033 0.000 1.136 49 G CA -0.288 44.799 45.100 -0.022 0.000 1.011 49 G HN 0.349 nan 8.290 nan 0.000 0.471 50 E N 1.462 121.634 120.200 -0.046 0.000 2.452 50 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 50 E C 0.872 177.443 176.600 -0.049 0.000 0.987 50 E CA 0.282 56.634 56.400 -0.080 0.000 0.926 50 E CB 1.106 30.715 29.700 -0.152 0.000 0.934 50 E HN 1.193 nan 8.360 nan 0.000 0.452 51 S N 1.558 117.230 115.700 -0.047 0.000 2.730 51 S HA 0.204 4.674 4.470 -0.000 0.000 0.284 51 S C 0.988 175.578 174.600 -0.017 0.000 1.153 51 S CA -0.692 57.493 58.200 -0.024 0.000 0.995 51 S CB 2.201 65.393 63.200 -0.014 0.000 1.058 51 S HN 0.635 nan 8.310 nan 0.000 0.552 52 K N 0.880 121.280 120.400 -0.000 0.000 2.020 52 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 52 K C 1.497 178.112 176.600 0.025 0.000 1.050 52 K CA 2.039 58.335 56.287 0.015 0.000 0.929 52 K CB -0.595 31.921 32.500 0.027 0.000 0.714 52 K HN 0.615 nan 8.250 nan 0.000 0.443 53 N N 1.218 119.934 118.700 0.028 0.000 2.104 53 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 53 N C 1.574 177.116 175.510 0.053 0.000 1.024 53 N CA 1.618 54.693 53.050 0.041 0.000 0.853 53 N CB -0.258 38.251 38.487 0.036 0.000 1.008 53 N HN 0.403 nan 8.380 nan 0.000 0.424 54 E N 0.249 120.468 120.200 0.033 0.000 2.110 54 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 54 E C 1.948 178.568 176.600 0.033 0.000 0.988 54 E CA 0.597 57.024 56.400 0.045 0.000 0.804 54 E CB -0.062 29.607 29.700 -0.051 0.000 0.745 54 E HN 0.387 nan 8.360 nan 0.000 0.458 55 I N 0.492 121.050 120.570 -0.021 0.000 2.286 55 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 55 I C 2.282 178.440 176.117 0.069 0.000 1.104 55 I CA 0.650 61.935 61.300 -0.024 0.000 1.397 55 I CB -0.119 37.861 38.000 -0.034 0.000 1.072 55 I HN -0.009 nan 8.210 nan 0.000 0.417 56 V N 1.092 121.050 119.914 0.073 0.000 2.295 56 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 56 V C 2.599 178.751 176.094 0.095 0.000 1.049 56 V CA 2.248 64.597 62.300 0.082 0.000 1.024 56 V CB -1.491 30.372 31.823 0.068 0.000 0.648 56 V HN 0.574 nan 8.190 nan 0.000 0.447 57 G N -0.798 108.073 108.800 0.118 0.000 2.459 57 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 57 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 57 G C 1.480 176.448 174.900 0.114 0.000 1.183 57 G CA 0.929 46.094 45.100 0.108 0.000 0.776 57 G HN 0.420 nan 8.290 nan 0.000 0.552 58 F N 1.892 121.815 119.950 -0.044 0.000 2.171 58 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 58 F C 3.025 178.813 175.800 -0.022 0.000 1.090 58 F CA 0.852 58.814 58.000 -0.063 0.000 1.293 58 F CB -0.474 38.423 39.000 -0.172 0.000 1.013 58 F HN 0.251 nan 8.300 nan 0.000 0.486 59 A N 0.128 123.053 122.820 0.175 0.000 1.858 59 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 59 A C 2.331 179.961 177.584 0.077 0.000 1.190 59 A CA 1.690 53.798 52.037 0.118 0.000 0.617 59 A CB -0.707 18.357 19.000 0.108 0.000 0.827 59 A HN 0.306 nan 8.150 nan 0.000 0.443 60 R N -0.548 119.983 120.500 0.052 0.000 2.120 60 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 60 R C 2.407 178.713 176.300 0.010 0.000 1.123 60 R CA 1.077 57.189 56.100 0.020 0.000 0.975 60 R CB -0.441 29.863 30.300 0.007 0.000 0.866 60 R HN 0.544 nan 8.270 nan 0.000 0.446 61 A N 0.974 123.791 122.820 -0.005 0.000 1.873 61 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 61 A C 2.160 179.753 177.584 0.015 0.000 1.186 61 A CA 1.264 53.281 52.037 -0.033 0.000 0.616 61 A CB -0.354 18.570 19.000 -0.126 0.000 0.823 61 A HN 0.168 nan 8.150 nan 0.000 0.442 62 M N -1.171 118.463 119.600 0.057 0.000 2.099 62 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 62 M C 2.398 178.788 176.300 0.150 0.000 1.067 62 M CA 1.507 56.869 55.300 0.103 0.000 1.124 62 M CB -0.349 32.301 32.600 0.083 0.000 1.353 62 M HN 0.345 nan 8.290 nan 0.000 0.410 63 R N 0.018 120.587 120.500 0.116 0.000 2.105 63 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 63 R C 2.015 178.348 176.300 0.055 0.000 1.135 63 R CA 1.619 57.779 56.100 0.099 0.000 0.967 63 R CB -0.412 29.910 30.300 0.036 0.000 0.861 63 R HN 0.483 nan 8.270 nan 0.000 0.442 64 E N 0.698 120.918 120.200 0.034 0.000 2.274 64 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 64 E C 1.150 177.755 176.600 0.010 0.000 0.996 64 E CA 0.608 57.013 56.400 0.009 0.000 0.840 64 E CB 0.231 29.928 29.700 -0.005 0.000 0.772 64 E HN 0.297 nan 8.360 nan 0.000 0.491 65 L N 0.437 121.681 121.223 0.036 0.000 2.728 65 L HA 0.368 4.708 4.340 -0.000 0.000 0.238 65 L C 0.510 177.398 176.870 0.030 0.000 1.143 65 L CA -0.498 54.356 54.840 0.024 0.000 0.937 65 L CB 0.586 42.664 42.059 0.030 0.000 1.225 65 L HN 0.030 nan 8.230 nan 0.000 0.507 66 A N 0.470 123.313 122.820 0.039 0.000 2.293 66 A HA 0.535 4.855 4.320 -0.000 0.000 0.302 66 A C 0.102 177.617 177.584 -0.114 0.000 1.119 66 A CA -0.487 51.513 52.037 -0.060 0.000 0.823 66 A CB 0.653 19.584 19.000 -0.116 0.000 1.097 66 A HN -0.000 nan 8.150 nan 0.000 0.491 67 I N 1.474 121.936 120.570 -0.181 0.000 2.496 67 I HA 0.165 4.335 4.170 -0.000 0.000 0.285 67 I C 0.435 176.544 176.117 -0.013 0.000 1.080 67 I CA 0.531 61.736 61.300 -0.158 0.000 1.404 67 I CB 0.286 38.061 38.000 -0.374 0.000 1.403 67 I HN 0.665 nan 8.210 nan 0.000 0.539 68 K N 6.889 127.287 120.400 -0.004 0.000 2.295 68 K HA 0.824 5.143 4.320 -0.000 0.000 0.239 68 K C -0.647 175.990 176.600 0.061 0.000 0.991 68 K CA -0.780 55.523 56.287 0.026 0.000 0.845 68 K CB 2.868 35.357 32.500 -0.019 0.000 1.197 68 K HN 0.586 nan 8.250 nan 0.000 0.441 69 I N -2.544 118.048 120.570 0.037 0.000 2.913 69 I HA 0.388 4.558 4.170 -0.000 0.000 0.302 69 I C -1.463 174.651 176.117 -0.005 0.000 1.246 69 I CA -0.827 60.494 61.300 0.035 0.000 1.010 69 I CB 2.400 40.433 38.000 0.056 0.000 1.259 69 I HN 0.498 nan 8.210 nan 0.000 0.434 70 D N 5.230 125.630 120.400 -0.000 0.000 2.329 70 D HA 0.476 5.116 4.640 -0.000 0.000 0.232 70 D C -0.674 175.624 176.300 -0.004 0.000 1.088 70 D CA -0.321 53.675 54.000 -0.007 0.000 0.835 70 D CB 1.870 42.668 40.800 -0.004 0.000 1.078 70 D HN 0.555 nan 8.370 nan 0.000 0.495 71 V N 5.494 125.404 119.914 -0.007 0.000 4.466 71 V HA 0.092 4.212 4.120 -0.000 0.000 0.679 71 V C -1.758 174.350 176.094 0.022 0.000 2.033 71 V CA -0.789 61.514 62.300 0.004 0.000 3.119 71 V CB 1.000 32.818 31.823 -0.008 0.000 0.977 71 V HN 0.482 nan 8.190 nan 0.000 0.641 72 P HA -0.182 nan 4.420 nan 0.000 0.220 72 P C 1.178 178.576 177.300 0.163 0.000 1.144 72 P CA 1.598 64.735 63.100 0.061 0.000 0.800 72 P CB 0.078 31.798 31.700 0.033 0.000 0.772 73 N N 0.247 119.021 118.700 0.123 0.000 2.453 73 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 73 N C 0.955 176.503 175.510 0.064 0.000 1.041 73 N CA 0.361 53.473 53.050 0.103 0.000 0.900 73 N CB -0.666 37.836 38.487 0.026 0.000 0.961 73 N HN 0.081 nan 8.380 nan 0.000 0.443 74 A N 1.195 124.069 122.820 0.090 0.000 2.327 74 A HA 0.530 4.850 4.320 -0.000 0.000 0.255 74 A C 0.088 177.760 177.584 0.147 0.000 1.099 74 A CA -0.484 51.594 52.037 0.068 0.000 0.801 74 A CB 0.429 19.446 19.000 0.029 0.000 1.062 74 A HN 0.321 nan 8.150 nan 0.000 0.496 75 I N -0.527 120.105 120.570 0.104 0.000 2.846 75 I HA 0.495 4.665 4.170 -0.000 0.000 0.307 75 I C -1.437 174.741 176.117 0.103 0.000 1.053 75 I CA -0.609 60.781 61.300 0.150 0.000 1.050 75 I CB 2.103 40.176 38.000 0.122 0.000 1.239 75 I HN 0.737 nan 8.210 nan 0.000 0.439 76 D N 1.981 122.451 120.400 0.117 0.000 2.601 76 D HA 0.399 5.039 4.640 -0.000 0.000 0.230 76 D C -0.198 176.164 176.300 0.103 0.000 1.106 76 D CA -0.175 53.885 54.000 0.098 0.000 0.873 76 D CB 2.308 43.172 40.800 0.108 0.000 1.515 76 D HN 0.579 nan 8.370 nan 0.000 0.468 77 T N -0.956 113.658 114.554 0.100 0.000 3.170 77 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 77 T C 0.631 175.380 174.700 0.081 0.000 0.992 77 T CA -0.140 62.010 62.100 0.083 0.000 0.909 77 T CB 0.112 69.023 68.868 0.072 0.000 1.133 77 T HN 0.442 nan 8.240 nan 0.000 0.530 78 A N 0.688 123.569 122.820 0.102 0.000 2.498 78 A HA 0.680 4.999 4.320 -0.000 0.000 0.239 78 A C 0.785 178.419 177.584 0.084 0.000 1.068 78 A CA 0.116 52.213 52.037 0.100 0.000 0.766 78 A CB -0.162 18.910 19.000 0.120 0.000 1.003 78 A HN 0.723 nan 8.150 nan 0.000 0.497 79 G N -0.538 108.308 108.800 0.077 0.000 2.569 79 G HA2 0.466 4.426 3.960 -0.000 0.000 0.300 79 G HA3 0.466 4.426 3.960 -0.000 0.000 0.300 79 G C 0.864 175.816 174.900 0.087 0.000 1.269 79 G CA 0.375 45.523 45.100 0.080 0.000 0.959 79 G HN 1.208 nan 8.290 nan 0.000 0.478 80 T N -1.826 112.789 114.554 0.102 0.000 2.849 80 T HA 0.257 4.607 4.350 -0.000 0.000 0.270 80 T C 1.699 176.470 174.700 0.119 0.000 1.066 80 T CA 1.516 63.683 62.100 0.113 0.000 1.130 80 T CB -0.771 68.184 68.868 0.144 0.000 0.864 80 T HN 2.469 nan 8.240 nan 0.000 0.481 81 G N 0.425 109.302 108.800 0.129 0.000 2.645 81 G HA2 0.257 4.217 3.960 -0.000 0.000 0.239 81 G HA3 0.257 4.217 3.960 -0.000 0.000 0.239 81 G C 0.871 175.802 174.900 0.052 0.000 1.331 81 G CA 0.366 45.517 45.100 0.086 0.000 0.890 81 G HN 1.785 nan 8.290 nan 0.000 0.572 82 G N -1.498 107.256 108.800 -0.076 0.000 2.199 82 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.254 82 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.254 82 G C 0.950 175.562 174.900 -0.481 0.000 0.982 82 G CA 1.396 46.299 45.100 -0.327 0.000 0.632 82 G HN 2.342 nan 8.290 nan 0.000 0.529 83 D N 0.273 120.569 120.400 -0.174 0.000 2.312 83 D HA 0.320 4.960 4.640 -0.000 0.000 0.211 83 D C 1.969 178.231 176.300 -0.064 0.000 0.964 83 D CA 1.135 55.101 54.000 -0.058 0.000 0.877 83 D CB -0.874 39.988 40.800 0.103 0.000 0.924 83 D HN 1.621 nan 8.370 nan 0.000 0.515 84 G N 0.292 109.047 108.800 -0.076 0.000 2.321 84 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 84 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 84 G C 0.706 175.592 174.900 -0.022 0.000 1.018 84 G CA 0.771 45.840 45.100 -0.051 0.000 0.855 84 G HN 0.462 nan 8.290 nan 0.000 0.507 85 L N -0.456 120.763 121.223 -0.007 0.000 2.554 85 L HA 0.332 4.672 4.340 -0.000 0.000 0.225 85 L C 2.082 178.949 176.870 -0.006 0.000 1.104 85 L CA 0.474 55.310 54.840 -0.006 0.000 0.866 85 L CB -0.021 42.036 42.059 -0.003 0.000 1.047 85 L HN 0.835 nan 8.230 nan 0.000 0.468 86 G N 2.102 110.904 108.800 0.003 0.000 2.314 86 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 86 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 86 G C 0.362 175.270 174.900 0.013 0.000 1.059 86 G CA 0.519 45.622 45.100 0.006 0.000 0.982 86 G HN 0.408 nan 8.290 nan 0.000 0.505 87 T N -3.169 111.407 114.554 0.037 0.000 2.849 87 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 87 T C 1.070 175.825 174.700 0.092 0.000 1.004 87 T CA -0.114 62.024 62.100 0.063 0.000 1.021 87 T CB 2.136 71.081 68.868 0.129 0.000 1.013 87 T HN 1.519 nan 8.240 nan 0.000 0.527 88 V N 1.796 121.780 119.914 0.116 0.000 3.061 88 V HA 0.055 4.175 4.120 -0.000 0.000 0.306 88 V C 0.310 176.454 176.094 0.084 0.000 1.118 88 V CA -0.187 62.164 62.300 0.086 0.000 1.231 88 V CB -0.394 31.490 31.823 0.102 0.000 0.956 88 V HN 0.985 nan 8.190 nan 0.000 0.499 89 N N 4.546 123.254 118.700 0.014 0.000 2.744 89 N HA 0.094 4.834 4.740 -0.000 0.000 0.290 89 N C 0.610 176.092 175.510 -0.048 0.000 1.206 89 N CA 0.269 53.313 53.050 -0.010 0.000 1.119 89 N CB 1.018 39.484 38.487 -0.034 0.000 1.449 89 N HN 0.564 nan 8.380 nan 0.000 0.514 90 V N 0.996 120.858 119.914 -0.087 0.000 2.809 90 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 90 V C 1.684 177.674 176.094 -0.173 0.000 1.080 90 V CA 1.682 63.842 62.300 -0.234 0.000 1.102 90 V CB -0.081 31.315 31.823 -0.712 0.000 0.705 90 V HN 0.578 nan 8.190 nan 0.000 0.475 91 S N -0.662 114.981 115.700 -0.096 0.000 2.414 91 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 91 S C 1.892 176.508 174.600 0.027 0.000 1.022 91 S CA 1.582 59.762 58.200 -0.032 0.000 0.958 91 S CB -0.129 63.075 63.200 0.007 0.000 0.797 91 S HN 0.729 nan 8.310 nan 0.000 0.493 92 T N 2.339 116.907 114.554 0.024 0.000 2.777 92 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 92 T C 2.157 176.886 174.700 0.048 0.000 1.040 92 T CA 1.171 63.303 62.100 0.054 0.000 1.141 92 T CB -0.423 68.436 68.868 -0.014 0.000 0.868 92 T HN 0.431 nan 8.240 nan 0.000 0.444 93 A N 1.023 123.846 122.820 0.006 0.000 1.902 93 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 93 A C 2.553 180.212 177.584 0.124 0.000 1.181 93 A CA 2.056 54.126 52.037 0.055 0.000 0.623 93 A CB -1.021 17.948 19.000 -0.051 0.000 0.818 93 A HN 0.443 nan 8.150 nan 0.000 0.443 94 S N -0.613 115.114 115.700 0.045 0.000 2.423 94 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 94 S C 2.062 176.708 174.600 0.077 0.000 1.014 94 S CA 1.279 59.503 58.200 0.039 0.000 0.965 94 S CB -0.412 62.775 63.200 -0.022 0.000 0.785 94 S HN 0.775 nan 8.310 nan 0.000 0.495 95 A N 1.102 123.994 122.820 0.121 0.000 2.015 95 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 95 A C 1.987 179.701 177.584 0.217 0.000 1.163 95 A CA 1.108 53.273 52.037 0.213 0.000 0.646 95 A CB -0.570 18.634 19.000 0.340 0.000 0.806 95 A HN 0.634 nan 8.150 nan 0.000 0.448 96 I N -0.167 120.451 120.570 0.080 0.000 2.353 96 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 96 I C 2.161 178.243 176.117 -0.057 0.000 1.119 96 I CA 0.724 61.975 61.300 -0.082 0.000 1.417 96 I CB -0.260 37.674 38.000 -0.109 0.000 1.078 96 I HN 0.273 nan 8.210 nan 0.000 0.421 97 L N 0.335 121.542 121.223 -0.026 0.000 2.046 97 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 97 L C 2.540 179.416 176.870 0.009 0.000 1.077 97 L CA 1.541 56.353 54.840 -0.046 0.000 0.747 97 L CB -0.817 41.230 42.059 -0.020 0.000 0.896 97 L HN 0.317 nan 8.230 nan 0.000 0.432 98 L N 0.163 121.413 121.223 0.045 0.000 2.131 98 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 98 L C 2.793 179.708 176.870 0.074 0.000 1.092 98 L CA 1.308 56.182 54.840 0.057 0.000 0.759 98 L CB -0.571 41.530 42.059 0.071 0.000 0.903 98 L HN 0.370 nan 8.230 nan 0.000 0.435 99 S N -0.509 115.256 115.700 0.109 0.000 2.500 99 S HA -0.117 4.353 4.470 -0.000 0.000 0.239 99 S C 1.816 176.460 174.600 0.073 0.000 0.989 99 S CA 0.521 58.801 58.200 0.133 0.000 0.951 99 S CB -0.311 63.017 63.200 0.215 0.000 0.759 99 S HN 0.219 nan 8.310 nan 0.000 0.523 100 L N 1.668 122.917 121.223 0.042 0.000 2.395 100 L HA 0.217 4.557 4.340 -0.000 0.000 0.218 100 L C 2.003 178.904 176.870 0.051 0.000 1.130 100 L CA 0.979 55.838 54.840 0.031 0.000 0.826 100 L CB -0.224 41.844 42.059 0.014 0.000 0.941 100 L HN 0.597 nan 8.230 nan 0.000 0.451 101 V N -5.036 114.912 119.914 0.056 0.000 3.382 101 V HA 0.432 4.552 4.120 -0.000 0.000 0.296 101 V C 0.110 176.214 176.094 0.016 0.000 1.529 101 V CA -0.394 61.938 62.300 0.053 0.000 1.048 101 V CB -0.041 31.832 31.823 0.084 0.000 0.878 101 V HN 0.411 nan 8.190 nan 0.000 0.442 102 N N 0.606 119.316 118.700 0.018 0.000 3.049 102 N HA 0.445 5.185 4.740 -0.000 0.000 0.244 102 N C -3.353 172.170 175.510 0.022 0.000 1.203 102 N CA -0.804 52.242 53.050 -0.007 0.000 0.945 102 N CB 2.723 41.182 38.487 -0.047 0.000 1.616 102 N HN -0.023 nan 8.380 nan 0.000 0.505 103 P HA 0.047 nan 4.420 nan 0.000 0.265 103 P C -0.972 176.348 177.300 0.033 0.000 1.193 103 P CA 0.021 63.140 63.100 0.030 0.000 0.765 103 P CB 0.686 32.394 31.700 0.012 0.000 0.823 104 V N 3.125 123.066 119.914 0.045 0.000 2.444 104 V HA 0.547 4.667 4.120 -0.000 0.000 0.294 104 V C 0.351 176.356 176.094 -0.149 0.000 1.022 104 V CA -0.686 61.622 62.300 0.013 0.000 0.850 104 V CB 1.625 33.541 31.823 0.154 0.000 0.992 104 V HN 0.665 nan 8.190 nan 0.000 0.426 105 A N 4.205 126.951 122.820 -0.124 0.000 2.644 105 A HA 0.648 4.968 4.320 -0.000 0.000 0.343 105 A C -0.246 177.245 177.584 -0.155 0.000 1.324 105 A CA -0.667 51.256 52.037 -0.191 0.000 0.846 105 A CB 0.370 19.292 19.000 -0.129 0.000 1.128 105 A HN 0.665 nan 8.150 nan 0.000 0.484 106 K N 1.882 122.149 120.400 -0.222 0.000 2.316 106 K HA 0.154 4.474 4.320 -0.000 0.000 0.289 106 K C -0.294 176.271 176.600 -0.058 0.000 1.070 106 K CA 0.199 56.464 56.287 -0.038 0.000 0.928 106 K CB -0.296 32.254 32.500 0.082 0.000 1.039 106 K HN 0.751 nan 8.250 nan 0.000 0.480 107 H N 2.520 121.524 119.070 -0.109 0.000 2.527 107 H HA 0.565 5.121 4.556 -0.000 0.000 0.321 107 H C -0.264 175.055 175.328 -0.015 0.000 1.087 107 H CA -0.491 55.456 56.048 -0.167 0.000 1.337 107 H CB 0.967 30.701 29.762 -0.047 0.000 1.440 107 H HN 0.832 nan 8.280 nan 0.000 0.490 108 G N 3.477 112.197 108.800 -0.133 0.000 2.608 108 G HA2 0.153 4.113 3.960 -0.000 0.000 0.291 108 G HA3 0.153 4.113 3.960 -0.000 0.000 0.291 108 G C -1.733 173.369 174.900 0.338 0.000 1.425 108 G CA -0.689 44.539 45.100 0.214 0.000 0.787 108 G HN 0.629 nan 8.290 nan 0.000 0.484 109 N N -1.207 117.716 118.700 0.372 0.000 2.853 109 N HA 0.475 5.215 4.740 -0.000 0.000 0.258 109 N C -0.262 175.440 175.510 0.319 0.000 1.444 109 N CA -0.749 52.559 53.050 0.430 0.000 0.837 109 N CB 2.148 40.769 38.487 0.224 0.000 1.489 109 N HN 0.552 nan 8.380 nan 0.000 0.529 110 R N -0.006 120.690 120.500 0.326 0.000 2.652 110 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 110 R C -0.373 175.998 176.300 0.120 0.000 1.162 110 R CA -0.487 55.718 56.100 0.175 0.000 1.199 110 R CB 0.364 30.779 30.300 0.192 0.000 1.166 110 R HN 0.586 nan 8.270 nan 0.000 0.597 111 A N -0.268 122.596 122.820 0.073 0.000 2.485 111 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 111 A C -0.233 177.376 177.584 0.041 0.000 1.147 111 A CA -0.637 51.431 52.037 0.052 0.000 0.750 111 A CB 1.960 20.980 19.000 0.033 0.000 1.331 111 A HN 0.432 nan 8.150 nan 0.000 0.419 112 V N -0.432 119.499 119.914 0.028 0.000 3.406 112 V HA 0.066 4.186 4.120 -0.000 0.000 0.266 112 V C 0.892 176.992 176.094 0.009 0.000 1.697 112 V CA 0.821 63.133 62.300 0.021 0.000 1.046 112 V CB 0.765 32.602 31.823 0.024 0.000 0.879 112 V HN 0.722 nan 8.190 nan 0.000 0.399 113 S N 1.290 116.993 115.700 0.005 0.000 2.685 113 S HA 0.498 4.968 4.470 -0.000 0.000 0.240 113 S C 1.225 175.821 174.600 -0.007 0.000 0.967 113 S CA 0.828 59.024 58.200 -0.008 0.000 1.009 113 S CB 0.423 63.611 63.200 -0.021 0.000 0.776 113 S HN 0.793 nan 8.310 nan 0.000 0.467 114 G N 0.915 109.715 108.800 -0.001 0.000 4.511 114 G HA2 0.032 3.992 3.960 -0.000 0.000 0.220 114 G HA3 0.032 3.992 3.960 -0.000 0.000 0.220 114 G C 0.305 175.205 174.900 0.001 0.000 0.733 114 G CA -0.108 44.991 45.100 -0.001 0.000 0.897 114 G HN 0.159 nan 8.290 nan 0.000 0.691 115 K N 0.095 120.497 120.400 0.005 0.000 3.349 115 K HA -0.199 4.121 4.320 -0.000 0.000 0.310 115 K C 0.086 176.686 176.600 -0.000 0.000 1.267 115 K CA 1.381 57.671 56.287 0.004 0.000 0.920 115 K CB -1.777 30.724 32.500 0.001 0.000 1.240 115 K HN 0.938 nan 8.250 nan 0.000 0.453 116 S N -0.786 114.914 115.700 -0.000 0.000 2.413 116 S HA 0.608 5.078 4.470 -0.000 0.000 0.170 116 S C -0.034 174.563 174.600 -0.004 0.000 1.294 116 S CA -0.195 57.999 58.200 -0.009 0.000 1.201 116 S CB 0.342 63.533 63.200 -0.015 0.000 1.328 116 S HN 0.544 nan 8.310 nan 0.000 0.418 117 G N 1.105 109.905 108.800 0.001 0.000 2.531 117 G HA2 0.445 4.405 3.960 -0.000 0.000 0.313 117 G HA3 0.445 4.405 3.960 -0.000 0.000 0.313 117 G C 1.035 175.924 174.900 -0.017 0.000 1.238 117 G CA 0.016 45.125 45.100 0.015 0.000 0.994 117 G HN 0.575 nan 8.290 nan 0.000 0.493 118 S N -0.511 115.193 115.700 0.008 0.000 2.368 118 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 118 S C 2.691 177.143 174.600 -0.247 0.000 1.044 118 S CA 2.404 60.575 58.200 -0.049 0.000 1.062 118 S CB -0.642 62.617 63.200 0.099 0.000 0.931 118 S HN 0.957 nan 8.310 nan 0.000 0.440 119 A N 1.475 124.176 122.820 -0.198 0.000 1.933 119 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 119 A C 1.913 179.306 177.584 -0.318 0.000 1.175 119 A CA 1.850 53.630 52.037 -0.429 0.000 0.628 119 A CB -0.853 18.037 19.000 -0.185 0.000 0.814 119 A HN 0.679 nan 8.150 nan 0.000 0.444 120 D N -0.444 119.859 120.400 -0.162 0.000 2.097 120 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 120 D C 2.041 178.265 176.300 -0.126 0.000 0.989 120 D CA 1.578 55.509 54.000 -0.114 0.000 0.827 120 D CB -0.617 40.150 40.800 -0.054 0.000 0.966 120 D HN 0.256 nan 8.370 nan 0.000 0.456 121 V N 1.327 121.160 119.914 -0.135 0.000 2.343 121 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 121 V C 2.493 178.494 176.094 -0.155 0.000 1.051 121 V CA 1.170 63.395 62.300 -0.126 0.000 1.036 121 V CB -0.387 31.366 31.823 -0.116 0.000 0.654 121 V HN 0.142 nan 8.190 nan 0.000 0.451 122 L N -0.025 121.049 121.223 -0.249 0.000 2.079 122 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 122 L C 2.620 179.421 176.870 -0.114 0.000 1.081 122 L CA 2.351 57.028 54.840 -0.272 0.000 0.752 122 L CB -0.567 41.136 42.059 -0.593 0.000 0.896 122 L HN 0.505 nan 8.230 nan 0.000 0.433 123 E N 0.230 120.350 120.200 -0.133 0.000 2.072 123 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 123 E C 2.179 178.757 176.600 -0.037 0.000 0.985 123 E CA 1.079 57.442 56.400 -0.061 0.000 0.801 123 E CB 0.010 29.654 29.700 -0.093 0.000 0.750 123 E HN 0.453 nan 8.360 nan 0.000 0.452 124 A N 0.764 123.550 122.820 -0.055 0.000 2.067 124 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 124 A C 1.927 179.493 177.584 -0.030 0.000 1.158 124 A CA 0.693 52.705 52.037 -0.041 0.000 0.661 124 A CB -0.198 18.772 19.000 -0.050 0.000 0.801 124 A HN 0.286 nan 8.150 nan 0.000 0.452 125 L N -1.690 119.516 121.223 -0.028 0.000 2.492 125 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 125 L C 1.819 178.701 176.870 0.019 0.000 1.132 125 L CA 1.678 56.512 54.840 -0.009 0.000 0.850 125 L CB -1.107 40.944 42.059 -0.014 0.000 0.966 125 L HN 0.660 nan 8.230 nan 0.000 0.454 126 G N -1.781 107.035 108.800 0.027 0.000 2.184 126 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.206 126 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.206 126 G C 0.247 175.175 174.900 0.047 0.000 0.995 126 G CA -0.090 45.025 45.100 0.025 0.000 0.651 126 G HN 0.287 nan 8.290 nan 0.000 0.511 127 Y N 1.315 121.587 120.300 -0.046 0.000 2.480 127 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 127 Y C 0.609 176.490 175.900 -0.032 0.000 1.220 127 Y CA 0.271 58.354 58.100 -0.028 0.000 1.430 127 Y CB 0.611 39.048 38.460 -0.038 0.000 1.311 127 Y HN 0.092 nan 8.280 nan 0.000 0.575 128 N N 5.808 124.319 118.700 -0.315 0.000 2.645 128 N HA 0.133 4.873 4.740 -0.000 0.000 0.233 128 N C 1.053 176.619 175.510 0.093 0.000 1.058 128 N CA -0.062 52.910 53.050 -0.130 0.000 0.942 128 N CB -0.056 38.306 38.487 -0.208 0.000 1.210 128 N HN 0.706 nan 8.380 nan 0.000 0.512 129 I N -0.561 120.150 120.570 0.236 0.000 2.423 129 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 129 I C 0.188 176.482 176.117 0.296 0.000 1.151 129 I CA 1.138 62.621 61.300 0.306 0.000 1.421 129 I CB -0.052 37.868 38.000 -0.133 0.000 1.079 129 I HN 0.288 nan 8.210 nan 0.000 0.431 130 I N 3.077 123.723 120.570 0.128 0.000 2.347 130 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 130 I C -0.745 175.328 176.117 -0.073 0.000 1.090 130 I CA -0.181 61.126 61.300 0.012 0.000 1.314 130 I CB 0.934 38.880 38.000 -0.090 0.000 1.423 130 I HN -0.047 nan 8.210 nan 0.000 0.503 131 V N 8.970 128.874 119.914 -0.016 0.000 2.349 131 V HA 0.286 4.406 4.120 -0.000 0.000 0.284 131 V C -2.227 173.953 176.094 0.144 0.000 1.014 131 V CA -1.877 60.471 62.300 0.080 0.000 0.826 131 V CB 1.413 33.375 31.823 0.232 0.000 1.009 131 V HN 0.542 nan 8.190 nan 0.000 0.431 132 P HA 0.117 nan 4.420 nan 0.000 0.265 132 P C -1.701 175.738 177.300 0.232 0.000 1.193 132 P CA -1.030 62.196 63.100 0.211 0.000 0.765 132 P CB 0.326 32.101 31.700 0.126 0.000 0.823 133 P HA -0.301 nan 4.420 nan 0.000 0.217 133 P C 1.317 178.704 177.300 0.145 0.000 1.162 133 P CA 1.939 65.172 63.100 0.222 0.000 0.901 133 P CB -0.105 31.651 31.700 0.094 0.000 0.793 134 E N 0.724 120.980 120.200 0.093 0.000 2.085 134 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 134 E C 2.174 178.817 176.600 0.072 0.000 0.994 134 E CA 1.376 57.816 56.400 0.067 0.000 0.801 134 E CB -0.977 28.750 29.700 0.045 0.000 0.743 134 E HN 0.120 nan 8.360 nan 0.000 0.453 135 R N 1.633 122.182 120.500 0.082 0.000 2.092 135 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 135 R C 2.356 178.711 176.300 0.091 0.000 1.119 135 R CA 1.805 57.949 56.100 0.073 0.000 0.970 135 R CB -0.975 29.363 30.300 0.063 0.000 0.864 135 R HN 0.242 nan 8.270 nan 0.000 0.440 136 A N 0.874 123.772 122.820 0.130 0.000 1.873 136 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 136 A C 2.161 179.795 177.584 0.084 0.000 1.193 136 A CA 2.010 54.125 52.037 0.129 0.000 0.629 136 A CB -0.666 18.443 19.000 0.181 0.000 0.826 136 A HN 0.419 nan 8.150 nan 0.000 0.447 137 K N -0.385 120.060 120.400 0.076 0.000 2.074 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 137 K C 2.034 178.664 176.600 0.049 0.000 1.048 137 K CA 1.731 58.048 56.287 0.051 0.000 0.926 137 K CB -0.132 32.396 32.500 0.046 0.000 0.713 137 K HN 0.611 nan 8.250 nan 0.000 0.444 138 E N 0.493 120.725 120.200 0.053 0.000 2.031 138 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 138 E C 2.135 178.769 176.600 0.057 0.000 0.994 138 E CA 1.331 57.759 56.400 0.048 0.000 0.800 138 E CB -0.223 29.504 29.700 0.044 0.000 0.752 138 E HN 0.355 nan 8.360 nan 0.000 0.447 139 L N 0.808 122.074 121.223 0.072 0.000 2.127 139 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 139 L C 2.566 179.501 176.870 0.108 0.000 1.089 139 L CA 0.644 55.542 54.840 0.097 0.000 0.757 139 L CB -0.392 41.744 42.059 0.129 0.000 0.899 139 L HN -0.007 nan 8.230 nan 0.000 0.434 140 V N -0.014 119.949 119.914 0.081 0.000 2.548 140 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 140 V C 2.072 178.204 176.094 0.064 0.000 1.055 140 V CA 1.491 63.833 62.300 0.071 0.000 1.065 140 V CB -0.531 31.311 31.823 0.030 0.000 0.681 140 V HN 0.495 nan 8.190 nan 0.000 0.462 141 N N -0.007 118.724 118.700 0.053 0.000 2.300 141 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 141 N C 1.749 177.287 175.510 0.046 0.000 1.016 141 N CA 0.832 53.908 53.050 0.043 0.000 0.876 141 N CB -0.125 38.383 38.487 0.034 0.000 0.979 141 N HN 0.403 nan 8.380 nan 0.000 0.432 142 K N 0.149 120.582 120.400 0.055 0.000 2.029 142 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 142 K C 1.952 178.590 176.600 0.064 0.000 1.042 142 K CA 1.457 57.775 56.287 0.052 0.000 0.949 142 K CB -1.062 31.468 32.500 0.050 0.000 0.740 142 K HN 0.361 nan 8.250 nan 0.000 0.442 143 T N -1.917 112.693 114.554 0.093 0.000 3.060 143 T HA 0.106 4.456 4.350 -0.000 0.000 0.249 143 T C 0.423 175.208 174.700 0.143 0.000 1.079 143 T CA 0.215 62.383 62.100 0.114 0.000 1.013 143 T CB -0.114 68.843 68.868 0.147 0.000 0.975 143 T HN 0.163 nan 8.240 nan 0.000 0.518 144 N N -0.165 118.615 118.700 0.134 0.000 2.782 144 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 144 N C -0.735 174.907 175.510 0.220 0.000 1.101 144 N CA 0.762 53.891 53.050 0.132 0.000 0.764 144 N CB -1.782 36.767 38.487 0.102 0.000 1.122 144 N HN 0.746 nan 8.380 nan 0.000 0.561 145 F N -1.057 118.936 119.950 0.071 0.000 2.665 145 F HA 0.663 5.190 4.527 -0.000 0.000 0.308 145 F C -1.435 174.447 175.800 0.138 0.000 1.112 145 F CA -0.644 57.410 58.000 0.091 0.000 0.972 145 F CB 1.537 40.592 39.000 0.092 0.000 1.295 145 F HN -0.156 nan 8.300 nan 0.000 0.440 146 V N 6.096 125.584 119.914 -0.709 0.000 3.023 146 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 146 V C -2.125 173.652 176.094 -0.528 0.000 1.324 146 V CA -0.689 61.432 62.300 -0.298 0.000 0.979 146 V CB 1.985 33.767 31.823 -0.069 0.000 1.093 146 V HN 0.725 nan 8.190 nan 0.000 0.434 147 F N 6.705 126.496 119.950 -0.264 0.000 2.420 147 F HA 0.735 5.262 4.527 -0.000 0.000 0.342 147 F C -0.735 175.046 175.800 -0.031 0.000 1.113 147 F CA -0.756 57.115 58.000 -0.216 0.000 1.059 147 F CB 1.396 40.278 39.000 -0.197 0.000 1.128 147 F HN 0.414 nan 8.300 nan 0.000 0.475 148 L N 8.378 129.106 121.223 -0.825 0.000 2.313 148 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 148 L C -0.436 176.064 176.870 -0.615 0.000 1.028 148 L CA -0.522 53.906 54.840 -0.687 0.000 0.871 148 L CB 0.637 42.247 42.059 -0.748 0.000 1.242 148 L HN 0.652 nan 8.230 nan 0.000 0.434 149 F N 2.823 122.506 119.950 -0.445 0.000 2.538 149 F HA 0.006 4.533 4.527 -0.000 0.000 0.382 149 F C 1.563 177.491 175.800 0.213 0.000 1.069 149 F CA -0.389 57.576 58.000 -0.057 0.000 1.138 149 F CB 1.088 40.271 39.000 0.304 0.000 1.068 149 F HN 0.717 nan 8.300 nan 0.000 0.556 150 A N 4.974 127.958 122.820 0.272 0.000 1.884 150 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 150 A C 1.972 179.570 177.584 0.023 0.000 1.197 150 A CA 2.104 54.282 52.037 0.235 0.000 0.637 150 A CB -0.700 18.349 19.000 0.083 0.000 0.827 150 A HN 0.887 nan 8.150 nan 0.000 0.450 151 Q N -2.719 116.814 119.800 -0.445 0.000 2.297 151 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 151 Q C 1.828 177.649 176.000 -0.299 0.000 0.981 151 Q CA 1.773 57.298 55.803 -0.463 0.000 0.876 151 Q CB -0.241 28.055 28.738 -0.736 0.000 0.921 151 Q HN 0.902 nan 8.270 nan 0.000 0.446 152 Y N -1.390 118.664 120.300 -0.410 0.000 2.479 152 Y HA -0.036 4.514 4.550 -0.000 0.000 0.283 152 Y C 0.992 176.797 175.900 -0.159 0.000 1.109 152 Y CA 0.498 58.492 58.100 -0.177 0.000 1.239 152 Y CB 0.357 38.814 38.460 -0.004 0.000 1.108 152 Y HN -0.038 nan 8.280 nan 0.000 0.548 153 Y N -0.705 119.530 120.300 -0.107 0.000 2.466 153 Y HA 0.123 4.673 4.550 -0.000 0.000 0.272 153 Y C 0.420 176.042 175.900 -0.462 0.000 1.169 153 Y CA 0.532 58.462 58.100 -0.283 0.000 1.285 153 Y CB 0.124 38.444 38.460 -0.233 0.000 1.078 153 Y HN 0.114 nan 8.280 nan 0.000 0.523 154 H N 0.063 119.136 119.070 0.005 0.000 2.535 154 H HA 0.202 4.758 4.556 -0.000 0.000 0.232 154 H C -1.862 173.415 175.328 -0.085 0.000 1.405 154 H CA -1.572 54.466 56.048 -0.016 0.000 1.224 154 H CB 0.547 30.335 29.762 0.044 0.000 1.763 154 H HN 0.166 nan 8.280 nan 0.000 0.529 155 P HA -0.119 nan 4.420 nan 0.000 0.222 155 P C 1.298 178.560 177.300 -0.064 0.000 1.142 155 P CA 0.892 63.926 63.100 -0.110 0.000 0.788 155 P CB 0.321 31.906 31.700 -0.191 0.000 0.767 156 A N -0.837 121.964 122.820 -0.033 0.000 2.123 156 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 156 A C 2.048 179.605 177.584 -0.046 0.000 1.152 156 A CA 0.628 52.645 52.037 -0.032 0.000 0.728 156 A CB -0.938 18.052 19.000 -0.016 0.000 0.814 156 A HN -0.011 nan 8.150 nan 0.000 0.464 157 M N 0.520 120.094 119.600 -0.043 0.000 2.632 157 M HA -0.096 4.384 4.480 -0.000 0.000 0.256 157 M C 1.807 178.033 176.300 -0.123 0.000 1.080 157 M CA 1.376 56.608 55.300 -0.113 0.000 1.084 157 M CB -0.918 31.619 32.600 -0.104 0.000 1.439 157 M HN 0.723 nan 8.290 nan 0.000 0.509 158 K N -0.879 119.472 120.400 -0.082 0.000 2.432 158 K HA -0.048 4.272 4.320 -0.000 0.000 0.196 158 K C 0.971 177.531 176.600 -0.067 0.000 1.038 158 K CA 0.866 57.111 56.287 -0.070 0.000 0.986 158 K CB -0.139 32.330 32.500 -0.051 0.000 0.782 158 K HN 0.165 nan 8.250 nan 0.000 0.485 159 N N 0.853 119.509 118.700 -0.072 0.000 2.521 159 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 159 N C 0.541 176.008 175.510 -0.071 0.000 1.146 159 N CA 0.622 53.637 53.050 -0.058 0.000 0.893 159 N CB 0.820 39.279 38.487 -0.046 0.000 0.975 159 N HN 0.117 nan 8.380 nan 0.000 0.451 160 V N -0.914 118.929 119.914 -0.119 0.000 3.398 160 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 160 V C 1.834 177.851 176.094 -0.129 0.000 1.496 160 V CA 0.218 62.431 62.300 -0.144 0.000 1.044 160 V CB 0.407 32.042 31.823 -0.313 0.000 0.880 160 V HN 0.071 nan 8.190 nan 0.000 0.443 161 A N 1.525 124.283 122.820 -0.104 0.000 1.883 161 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 161 A C 2.009 179.570 177.584 -0.038 0.000 1.186 161 A CA 2.670 54.664 52.037 -0.071 0.000 0.624 161 A CB -0.651 18.318 19.000 -0.052 0.000 0.822 161 A HN 0.570 nan 8.150 nan 0.000 0.444 162 N N 0.027 118.710 118.700 -0.027 0.000 2.058 162 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 162 N C 1.512 177.019 175.510 -0.004 0.000 1.037 162 N CA 2.080 55.123 53.050 -0.011 0.000 0.848 162 N CB -0.468 38.016 38.487 -0.007 0.000 1.021 162 N HN 0.158 nan 8.380 nan 0.000 0.422 163 V N 1.232 121.143 119.914 -0.004 0.000 2.287 163 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 163 V C 2.459 178.564 176.094 0.018 0.000 1.053 163 V CA 1.831 64.138 62.300 0.013 0.000 1.027 163 V CB -0.552 31.286 31.823 0.025 0.000 0.646 163 V HN 0.366 nan 8.190 nan 0.000 0.447 164 R N -0.027 120.476 120.500 0.005 0.000 2.096 164 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 164 R C 2.435 178.744 176.300 0.016 0.000 1.127 164 R CA 1.557 57.667 56.100 0.017 0.000 0.968 164 R CB -0.350 29.944 30.300 -0.010 0.000 0.861 164 R HN 0.492 nan 8.270 nan 0.000 0.440 165 K N 0.326 120.730 120.400 0.006 0.000 2.025 165 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 165 K C 1.873 178.481 176.600 0.013 0.000 1.049 165 K CA 1.682 57.975 56.287 0.010 0.000 0.933 165 K CB 0.061 32.565 32.500 0.007 0.000 0.714 165 K HN 0.037 nan 8.250 nan 0.000 0.438 166 T N 2.017 116.578 114.554 0.013 0.000 2.746 166 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 166 T C 1.799 176.510 174.700 0.018 0.000 1.039 166 T CA 1.243 63.352 62.100 0.015 0.000 1.142 166 T CB -0.152 68.725 68.868 0.014 0.000 0.866 166 T HN 0.152 nan 8.240 nan 0.000 0.444 167 L N 0.590 121.827 121.223 0.023 0.000 2.046 167 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 167 L C 2.150 179.034 176.870 0.024 0.000 1.077 167 L CA 1.069 55.926 54.840 0.027 0.000 0.747 167 L CB -1.091 40.991 42.059 0.039 0.000 0.896 167 L HN 0.544 nan 8.230 nan 0.000 0.432 168 G N 1.150 109.963 108.800 0.022 0.000 2.283 168 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 168 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 168 G C 0.109 175.019 174.900 0.017 0.000 1.029 168 G CA 0.836 45.946 45.100 0.017 0.000 0.840 168 G HN 0.551 nan 8.290 nan 0.000 0.505 169 I N -4.664 115.921 120.570 0.025 0.000 3.074 169 I HA 0.778 4.948 4.170 -0.000 0.000 0.310 169 I C 0.091 176.229 176.117 0.034 0.000 1.153 169 I CA -2.051 59.263 61.300 0.024 0.000 0.993 169 I CB 1.431 39.447 38.000 0.028 0.000 1.237 169 I HN -0.060 nan 8.210 nan 0.000 0.443 170 R N 1.827 122.346 120.500 0.032 0.000 2.438 170 R HA 0.457 4.797 4.340 -0.000 0.000 0.287 170 R C -0.074 176.267 176.300 0.067 0.000 1.077 170 R CA -0.090 56.039 56.100 0.048 0.000 1.034 170 R CB 0.975 31.301 30.300 0.044 0.000 0.993 170 R HN 0.879 nan 8.270 nan 0.000 0.459 171 T N -1.590 113.013 114.554 0.081 0.000 2.773 171 T HA 0.275 4.625 4.350 -0.000 0.000 0.278 171 T C 1.180 175.884 174.700 0.007 0.000 1.011 171 T CA -0.975 61.164 62.100 0.064 0.000 1.014 171 T CB 0.848 69.799 68.868 0.139 0.000 1.293 171 T HN 0.588 nan 8.240 nan 0.000 0.554 172 I N -0.463 120.026 120.570 -0.136 0.000 2.423 172 I HA -0.035 4.135 4.170 -0.000 0.000 0.254 172 I C 1.571 177.533 176.117 -0.258 0.000 1.151 172 I CA 1.385 62.503 61.300 -0.304 0.000 1.421 172 I CB -0.227 37.382 38.000 -0.651 0.000 1.079 172 I HN 0.662 nan 8.210 nan 0.000 0.431 173 F N 1.026 120.954 119.950 -0.037 0.000 2.451 173 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 173 F C 1.795 177.594 175.800 -0.001 0.000 1.101 173 F CA 1.183 59.188 58.000 0.007 0.000 1.436 173 F CB -0.549 38.472 39.000 0.034 0.000 1.074 173 F HN 0.181 nan 8.300 nan 0.000 0.553 174 N N 0.520 119.310 118.700 0.150 0.000 2.449 174 N HA 0.069 4.809 4.740 -0.000 0.000 0.191 174 N C 1.218 176.767 175.510 0.065 0.000 1.161 174 N CA 0.306 53.416 53.050 0.100 0.000 0.863 174 N CB 0.067 38.604 38.487 0.083 0.000 0.980 174 N HN 0.432 nan 8.380 nan 0.000 0.458 175 I N -3.930 116.654 120.570 0.022 0.000 4.160 175 I HA 0.230 4.400 4.170 -0.000 0.000 0.325 175 I C 0.306 176.421 176.117 -0.004 0.000 1.455 175 I CA -0.087 61.201 61.300 -0.020 0.000 1.142 175 I CB 0.197 38.105 38.000 -0.153 0.000 1.262 175 I HN -0.055 nan 8.210 nan 0.000 0.483 176 L N 0.953 122.198 121.223 0.036 0.000 2.556 176 L HA 0.412 4.752 4.340 -0.000 0.000 0.226 176 L C 2.502 179.436 176.870 0.107 0.000 1.089 176 L CA 0.917 55.797 54.840 0.067 0.000 0.864 176 L CB -0.052 42.054 42.059 0.080 0.000 1.067 176 L HN 0.404 nan 8.230 nan 0.000 0.477 177 G N 2.078 110.934 108.800 0.093 0.000 2.529 177 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.219 177 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.219 177 G C -0.470 174.544 174.900 0.190 0.000 1.177 177 G CA 1.000 46.152 45.100 0.086 0.000 0.773 177 G HN 0.283 nan 8.290 nan 0.000 0.573 178 P HA -0.003 nan 4.420 nan 0.000 0.222 178 P C 1.534 178.973 177.300 0.231 0.000 1.147 178 P CA 0.782 63.994 63.100 0.187 0.000 0.790 178 P CB -0.084 31.681 31.700 0.109 0.000 0.780 179 L N -0.152 121.203 121.223 0.220 0.000 2.592 179 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 179 L C 1.149 178.167 176.870 0.246 0.000 1.127 179 L CA 0.800 55.811 54.840 0.285 0.000 0.884 179 L CB -0.643 41.549 42.059 0.221 0.000 1.065 179 L HN 0.056 nan 8.230 nan 0.000 0.457 180 T N -4.490 110.207 114.554 0.238 0.000 3.415 180 T HA 0.100 4.450 4.350 -0.000 0.000 0.282 180 T C 0.421 175.157 174.700 0.060 0.000 1.007 180 T CA -0.558 61.655 62.100 0.188 0.000 0.958 180 T CB -0.391 68.598 68.868 0.202 0.000 1.171 180 T HN 0.075 nan 8.240 nan 0.000 0.500 181 N N 2.754 121.450 118.700 -0.008 0.000 2.365 181 N HA 0.023 4.763 4.740 -0.000 0.000 0.265 181 N C -1.742 173.592 175.510 -0.294 0.000 1.288 181 N CA -0.834 52.066 53.050 -0.251 0.000 0.869 181 N CB 1.386 39.849 38.487 -0.040 0.000 1.071 181 N HN 0.116 nan 8.380 nan 0.000 0.480 182 P HA -0.030 nan 4.420 nan 0.000 0.225 182 P C 0.213 177.387 177.300 -0.211 0.000 1.148 182 P CA 0.855 63.755 63.100 -0.333 0.000 0.779 182 P CB 0.259 31.667 31.700 -0.486 0.000 0.780 183 A N -1.044 121.649 122.820 -0.210 0.000 2.348 183 A HA 0.180 4.500 4.320 -0.000 0.000 0.224 183 A C 0.762 178.296 177.584 -0.084 0.000 1.227 183 A CA 0.087 52.048 52.037 -0.127 0.000 0.885 183 A CB -1.014 17.910 19.000 -0.127 0.000 0.933 183 A HN 0.088 nan 8.150 nan 0.000 0.506 184 N N -0.989 117.653 118.700 -0.096 0.000 2.725 184 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 184 N C 0.027 175.503 175.510 -0.057 0.000 1.031 184 N CA 0.748 53.742 53.050 -0.094 0.000 0.720 184 N CB -1.658 36.771 38.487 -0.097 0.000 0.930 184 N HN 0.767 nan 8.380 nan 0.000 0.543 185 A N 0.629 123.445 122.820 -0.006 0.000 2.520 185 A HA 0.186 4.506 4.320 -0.000 0.000 0.245 185 A C 1.320 178.959 177.584 0.092 0.000 1.072 185 A CA 0.161 52.243 52.037 0.073 0.000 0.761 185 A CB 0.423 19.486 19.000 0.104 0.000 1.004 185 A HN 0.324 nan 8.150 nan 0.000 0.499 186 K N 1.116 121.564 120.400 0.081 0.000 2.356 186 K HA 0.067 4.387 4.320 -0.000 0.000 0.195 186 K C -0.758 175.660 176.600 -0.303 0.000 1.037 186 K CA 0.829 57.040 56.287 -0.126 0.000 1.014 186 K CB 0.001 32.321 32.500 -0.300 0.000 0.815 186 K HN 0.730 nan 8.250 nan 0.000 0.507 187 Y N 0.814 121.194 120.300 0.134 0.000 2.377 187 Y HA 0.443 4.993 4.550 -0.000 0.000 0.339 187 Y C 0.130 176.089 175.900 0.099 0.000 1.011 187 Y CA -1.022 57.137 58.100 0.099 0.000 1.093 187 Y CB 1.678 40.169 38.460 0.051 0.000 1.201 187 Y HN -0.083 nan 8.280 nan 0.000 0.455 188 Q N 2.438 122.329 119.800 0.150 0.000 2.503 188 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 188 Q C -2.601 173.427 176.000 0.047 0.000 0.982 188 Q CA -0.908 54.953 55.803 0.097 0.000 0.907 188 Q CB 1.818 30.603 28.738 0.079 0.000 1.467 188 Q HN 0.701 nan 8.270 nan 0.000 0.394 189 L N 4.301 125.562 121.223 0.063 0.000 2.280 189 L HA 0.652 4.992 4.340 -0.000 0.000 0.287 189 L C -1.394 175.499 176.870 0.038 0.000 1.023 189 L CA -0.199 54.673 54.840 0.054 0.000 0.819 189 L CB 1.445 43.544 42.059 0.067 0.000 1.212 189 L HN 0.911 nan 8.230 nan 0.000 0.420 190 M N 4.714 124.327 119.600 0.021 0.000 2.134 190 M HA 0.628 5.108 4.480 -0.000 0.000 0.310 190 M C -0.207 176.122 176.300 0.048 0.000 0.966 190 M CA -0.487 54.829 55.300 0.025 0.000 0.922 190 M CB 1.245 33.835 32.600 -0.016 0.000 1.537 190 M HN 0.751 nan 8.290 nan 0.000 0.424 191 G N 3.715 112.555 108.800 0.066 0.000 2.372 191 G HA2 0.562 4.522 3.960 -0.000 0.000 0.283 191 G HA3 0.562 4.522 3.960 -0.000 0.000 0.283 191 G C -1.115 173.857 174.900 0.120 0.000 1.177 191 G CA -0.424 44.731 45.100 0.092 0.000 0.842 191 G HN 0.593 nan 8.290 nan 0.000 0.503 192 V N 3.239 123.246 119.914 0.156 0.000 2.540 192 V HA 0.256 4.375 4.120 -0.000 0.000 0.302 192 V C 0.676 176.933 176.094 0.272 0.000 1.035 192 V CA -0.652 61.749 62.300 0.169 0.000 0.873 192 V CB 1.497 33.390 31.823 0.116 0.000 0.992 192 V HN 0.817 nan 8.190 nan 0.000 0.428 193 F N 2.438 122.521 119.950 0.221 0.000 2.604 193 F HA 0.202 4.728 4.527 -0.000 0.000 0.298 193 F C 0.917 176.937 175.800 0.368 0.000 1.131 193 F CA 0.412 58.564 58.000 0.254 0.000 1.457 193 F CB -0.071 39.034 39.000 0.175 0.000 1.095 193 F HN 0.484 nan 8.300 nan 0.000 0.574 194 S N -0.697 114.807 115.700 -0.326 0.000 2.599 194 S HA 0.336 4.806 4.470 -0.000 0.000 0.287 194 S C 0.373 174.652 174.600 -0.534 0.000 1.105 194 S CA -0.892 57.053 58.200 -0.426 0.000 0.899 194 S CB 1.969 64.672 63.200 -0.829 0.000 1.100 194 S HN 0.235 nan 8.310 nan 0.000 0.482 195 K N 0.084 119.933 120.400 -0.919 0.000 2.228 195 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 195 K C 0.696 177.018 176.600 -0.463 0.000 1.051 195 K CA 1.138 56.915 56.287 -0.850 0.000 0.960 195 K CB -0.175 31.727 32.500 -0.998 0.000 0.743 195 K HN 0.630 nan 8.250 nan 0.000 0.458 196 D N 0.164 120.294 120.400 -0.449 0.000 2.117 196 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 196 D C 1.716 177.865 176.300 -0.252 0.000 0.982 196 D CA 1.057 54.848 54.000 -0.348 0.000 0.828 196 D CB -0.144 40.417 40.800 -0.399 0.000 0.967 196 D HN 0.301 nan 8.370 nan 0.000 0.464 197 H N 0.573 119.483 119.070 -0.265 0.000 2.489 197 H HA 0.005 4.561 4.556 -0.000 0.000 0.293 197 H C 2.281 177.527 175.328 -0.136 0.000 1.066 197 H CA 0.126 56.052 56.048 -0.204 0.000 1.305 197 H CB -0.218 29.383 29.762 -0.268 0.000 1.386 197 H HN 0.176 nan 8.280 nan 0.000 0.551 198 L N 0.388 121.593 121.223 -0.031 0.000 2.046 198 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 198 L C 2.224 179.088 176.870 -0.011 0.000 1.077 198 L CA 1.749 56.584 54.840 -0.008 0.000 0.747 198 L CB -0.130 41.914 42.059 -0.025 0.000 0.896 198 L HN 0.187 nan 8.230 nan 0.000 0.432 199 D N -0.280 120.094 120.400 -0.043 0.000 2.077 199 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 199 D C 2.080 178.371 176.300 -0.016 0.000 0.986 199 D CA 1.165 55.144 54.000 -0.036 0.000 0.829 199 D CB -0.070 40.692 40.800 -0.063 0.000 0.983 199 D HN 0.153 nan 8.370 nan 0.000 0.453 200 L N 0.401 121.618 121.223 -0.009 0.000 1.989 200 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 200 L C 2.222 179.103 176.870 0.018 0.000 1.071 200 L CA 1.698 56.544 54.840 0.011 0.000 0.749 200 L CB -0.662 41.419 42.059 0.037 0.000 0.890 200 L HN 0.188 nan 8.230 nan 0.000 0.431 201 L N -0.797 120.435 121.223 0.016 0.000 2.217 201 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 201 L C 2.573 179.454 176.870 0.018 0.000 1.107 201 L CA 1.004 55.849 54.840 0.009 0.000 0.783 201 L CB -0.797 41.254 42.059 -0.013 0.000 0.919 201 L HN 0.493 nan 8.230 nan 0.000 0.442 202 S N 0.073 115.784 115.700 0.018 0.000 2.345 202 S HA -0.164 4.306 4.470 -0.000 0.000 0.219 202 S C 1.925 176.563 174.600 0.065 0.000 1.031 202 S CA 0.630 58.845 58.200 0.025 0.000 0.984 202 S CB -0.292 62.919 63.200 0.018 0.000 0.874 202 S HN 0.320 nan 8.310 nan 0.000 0.451 203 K N 1.387 121.817 120.400 0.048 0.000 2.152 203 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 203 K C 2.433 179.125 176.600 0.153 0.000 1.048 203 K CA 1.483 57.815 56.287 0.075 0.000 0.933 203 K CB -0.295 32.221 32.500 0.026 0.000 0.721 203 K HN 0.367 nan 8.250 nan 0.000 0.447 204 S N 0.729 116.496 115.700 0.111 0.000 2.371 204 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 204 S C 2.132 176.834 174.600 0.170 0.000 1.029 204 S CA 0.989 59.261 58.200 0.121 0.000 0.978 204 S CB -0.108 63.140 63.200 0.080 0.000 0.833 204 S HN 0.423 nan 8.310 nan 0.000 0.466 205 A N 0.827 123.743 122.820 0.159 0.000 1.902 205 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 205 A C 1.902 179.660 177.584 0.290 0.000 1.181 205 A CA 1.556 53.716 52.037 0.204 0.000 0.623 205 A CB -1.065 17.891 19.000 -0.074 0.000 0.818 205 A HN 0.566 nan 8.150 nan 0.000 0.443 206 Y N 1.017 121.377 120.300 0.100 0.000 2.228 206 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 206 Y C 1.582 177.543 175.900 0.102 0.000 1.178 206 Y CA 2.212 60.367 58.100 0.091 0.000 1.202 206 Y CB -0.109 38.381 38.460 0.051 0.000 0.974 206 Y HN 0.486 nan 8.280 nan 0.000 0.527 207 E N -0.550 119.683 120.200 0.054 0.000 2.499 207 E HA 0.169 4.519 4.350 -0.000 0.000 0.199 207 E C 0.650 177.246 176.600 -0.006 0.000 1.016 207 E CA -0.061 56.310 56.400 -0.048 0.000 0.933 207 E CB 0.126 29.853 29.700 0.045 0.000 1.050 207 E HN 0.447 nan 8.360 nan 0.000 0.462 208 L N 0.526 121.794 121.223 0.075 0.000 2.910 208 L HA 0.171 4.511 4.340 -0.000 0.000 0.252 208 L C -0.205 176.494 176.870 -0.286 0.000 1.195 208 L CA -0.224 54.610 54.840 -0.010 0.000 1.003 208 L CB 0.163 42.341 42.059 0.199 0.000 1.328 208 L HN 0.033 nan 8.230 nan 0.000 0.540 209 D N 0.439 120.733 120.400 -0.177 0.000 2.760 209 D HA -0.230 4.410 4.640 -0.000 0.000 0.244 209 D C -0.595 175.505 176.300 -0.333 0.000 1.123 209 D CA 0.662 54.521 54.000 -0.235 0.000 0.719 209 D CB -0.944 39.712 40.800 -0.240 0.000 1.045 209 D HN 0.069 nan 8.370 nan 0.000 0.426 210 F N -0.101 119.779 119.950 -0.116 0.000 2.483 210 F HA 0.487 5.014 4.527 -0.000 0.000 0.329 210 F C 1.804 177.487 175.800 -0.195 0.000 1.064 210 F CA -0.971 56.940 58.000 -0.149 0.000 0.986 210 F CB 0.865 39.799 39.000 -0.111 0.000 1.218 210 F HN -0.186 nan 8.300 nan 0.000 0.484 211 N N 0.587 119.201 118.700 -0.142 0.000 2.305 211 N HA 0.015 4.755 4.740 -0.000 0.000 0.179 211 N C -0.378 175.033 175.510 -0.164 0.000 1.019 211 N CA 0.786 53.694 53.050 -0.236 0.000 0.869 211 N CB 0.165 38.345 38.487 -0.512 0.000 1.000 211 N HN 0.465 nan 8.380 nan 0.000 0.431 212 K N 0.171 120.446 120.400 -0.209 0.000 2.606 212 K HA 0.348 4.668 4.320 -0.000 0.000 0.259 212 K C -2.056 174.511 176.600 -0.056 0.000 1.001 212 K CA -0.312 55.931 56.287 -0.072 0.000 0.881 212 K CB 1.152 33.647 32.500 -0.009 0.000 1.288 212 K HN -0.024 nan 8.250 nan 0.000 0.452 213 I N 6.182 126.701 120.570 -0.086 0.000 2.447 213 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 213 I C -1.410 174.663 176.117 -0.074 0.000 1.023 213 I CA -0.944 60.249 61.300 -0.177 0.000 1.083 213 I CB 1.033 38.674 38.000 -0.598 0.000 1.245 213 I HN 0.649 nan 8.210 nan 0.000 0.434 214 I N 7.976 128.545 120.570 -0.002 0.000 2.339 214 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 214 I C -0.943 175.196 176.117 0.036 0.000 0.994 214 I CA -0.687 60.651 61.300 0.063 0.000 1.191 214 I CB 1.573 39.665 38.000 0.153 0.000 1.343 214 I HN 0.422 nan 8.210 nan 0.000 0.458 215 L N 7.788 129.034 121.223 0.039 0.000 2.309 215 L HA 0.639 4.978 4.340 -0.000 0.000 0.282 215 L C -0.173 176.751 176.870 0.089 0.000 1.036 215 L CA -0.572 54.295 54.840 0.045 0.000 0.806 215 L CB 1.743 43.820 42.059 0.029 0.000 1.220 215 L HN 0.400 nan 8.230 nan 0.000 0.429 216 V N 0.553 120.529 119.914 0.103 0.000 2.925 216 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 216 V C -1.748 174.460 176.094 0.190 0.000 1.104 216 V CA -0.803 61.577 62.300 0.134 0.000 0.954 216 V CB 1.868 33.737 31.823 0.077 0.000 1.022 216 V HN 0.638 nan 8.190 nan 0.000 0.427 217 Y N 2.758 123.127 120.300 0.115 0.000 2.373 217 Y HA 0.883 5.433 4.550 -0.000 0.000 0.336 217 Y C 0.017 176.014 175.900 0.162 0.000 0.979 217 Y CA -0.053 58.121 58.100 0.123 0.000 1.080 217 Y CB 1.922 40.441 38.460 0.099 0.000 1.190 217 Y HN 1.191 nan 8.280 nan 0.000 0.446 218 G N 4.610 113.042 108.800 -0.613 0.000 2.481 218 G HA2 0.460 4.420 3.960 -0.000 0.000 0.315 218 G HA3 0.460 4.420 3.960 -0.000 0.000 0.315 218 G C -1.407 173.161 174.900 -0.554 0.000 1.231 218 G CA -1.010 43.853 45.100 -0.395 0.000 0.968 218 G HN 0.695 nan 8.290 nan 0.000 0.482 219 E N 1.208 121.277 120.200 -0.219 0.000 2.366 219 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 219 E C -1.771 174.774 176.600 -0.091 0.000 1.051 219 E CA -1.480 54.859 56.400 -0.101 0.000 0.884 219 E CB 1.832 31.551 29.700 0.031 0.000 1.006 219 E HN 0.273 nan 8.360 nan 0.000 0.417 220 P HA 0.123 nan 4.420 nan 0.000 0.243 220 P C -0.296 177.019 177.300 0.024 0.000 1.672 220 P CA -0.017 63.080 63.100 -0.005 0.000 1.000 220 P CB 0.075 31.775 31.700 0.001 0.000 1.562 221 G N 0.300 109.063 108.800 -0.061 0.000 2.720 221 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.207 221 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.207 221 G C -1.036 173.891 174.900 0.045 0.000 1.068 221 G CA -0.602 44.537 45.100 0.065 0.000 1.077 221 G HN 0.430 nan 8.290 nan 0.000 0.597 222 I N 0.462 120.976 120.570 -0.092 0.000 2.752 222 I HA 0.480 4.650 4.170 -0.000 0.000 0.295 222 I C -0.913 175.214 176.117 0.017 0.000 1.219 222 I CA -1.265 60.047 61.300 0.020 0.000 1.030 222 I CB 1.922 39.932 38.000 0.015 0.000 1.259 222 I HN 0.233 nan 8.210 nan 0.000 0.423 223 D N 6.366 126.843 120.400 0.129 0.000 2.994 223 D HA 0.270 4.910 4.640 -0.000 0.000 0.240 223 D C -0.429 175.927 176.300 0.093 0.000 1.195 223 D CA -0.016 54.067 54.000 0.139 0.000 0.957 223 D CB 0.182 41.099 40.800 0.195 0.000 1.105 223 D HN 0.383 nan 8.370 nan 0.000 0.477 224 E N -0.677 119.563 120.200 0.067 0.000 2.458 224 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 224 E C -0.515 176.118 176.600 0.056 0.000 1.004 224 E CA -1.095 55.342 56.400 0.061 0.000 0.823 224 E CB 2.009 31.793 29.700 0.140 0.000 1.396 224 E HN -0.070 nan 8.360 nan 0.000 0.463 225 V N 1.461 121.401 119.914 0.043 0.000 2.585 225 V HA 0.018 4.138 4.120 -0.000 0.000 0.296 225 V C 0.828 177.002 176.094 0.133 0.000 1.035 225 V CA 0.144 62.477 62.300 0.055 0.000 1.084 225 V CB 1.085 32.916 31.823 0.013 0.000 0.953 225 V HN 0.613 nan 8.190 nan 0.000 0.483 226 S N 7.387 123.135 115.700 0.081 0.000 2.525 226 S HA 0.148 4.618 4.470 -0.000 0.000 0.285 226 S C -0.779 173.871 174.600 0.084 0.000 1.283 226 S CA -0.803 57.431 58.200 0.057 0.000 1.072 226 S CB 0.778 63.978 63.200 0.000 0.000 0.867 226 S HN 0.738 nan 8.310 nan 0.000 0.492 227 P HA 0.071 nan 4.420 nan 0.000 0.230 227 P C 1.221 178.481 177.300 -0.066 0.000 1.168 227 P CA 0.522 63.593 63.100 -0.048 0.000 0.793 227 P CB -0.076 31.407 31.700 -0.362 0.000 0.851 228 I N -5.069 115.460 120.570 -0.068 0.000 3.526 228 I HA 0.450 4.620 4.170 -0.000 0.000 0.294 228 I C 1.111 177.213 176.117 -0.026 0.000 1.229 228 I CA 0.289 61.554 61.300 -0.058 0.000 1.408 228 I CB 0.114 38.071 38.000 -0.071 0.000 1.127 228 I HN -0.122 nan 8.210 nan 0.000 0.439 229 G N 1.039 109.832 108.800 -0.011 0.000 3.453 229 G HA2 0.251 4.211 3.960 -0.000 0.000 0.165 229 G HA3 0.251 4.211 3.960 -0.000 0.000 0.165 229 G C -1.151 173.745 174.900 -0.008 0.000 1.220 229 G CA -0.527 44.571 45.100 -0.003 0.000 1.305 229 G HN 0.109 nan 8.290 nan 0.000 0.695 230 N N 1.135 119.841 118.700 0.010 0.000 2.529 230 N HA 0.480 5.220 4.740 -0.000 0.000 0.278 230 N C -0.936 174.568 175.510 -0.010 0.000 1.146 230 N CA 0.506 53.535 53.050 -0.033 0.000 0.980 230 N CB 1.474 39.973 38.487 0.020 0.000 1.124 230 N HN 0.279 nan 8.380 nan 0.000 0.458 231 T N 1.942 116.406 114.554 -0.150 0.000 2.824 231 T HA 0.482 4.832 4.350 -0.000 0.000 0.282 231 T C -0.635 173.933 174.700 -0.221 0.000 0.993 231 T CA -0.398 61.660 62.100 -0.070 0.000 0.967 231 T CB 0.442 69.261 68.868 -0.082 0.000 0.960 231 T HN 0.163 nan 8.240 nan 0.000 0.441 232 F N 3.873 123.888 119.950 0.109 0.000 2.458 232 F HA 0.691 5.218 4.527 -0.000 0.000 0.336 232 F C 0.352 176.209 175.800 0.095 0.000 1.114 232 F CA -1.111 56.954 58.000 0.109 0.000 0.987 232 F CB 1.452 40.542 39.000 0.150 0.000 1.130 232 F HN 0.391 nan 8.300 nan 0.000 0.458 233 M N 2.145 121.847 119.600 0.168 0.000 2.484 233 M HA 0.637 5.117 4.480 -0.000 0.000 0.289 233 M C -1.647 174.732 176.300 0.131 0.000 1.206 233 M CA -0.988 54.394 55.300 0.137 0.000 0.892 233 M CB 2.781 35.431 32.600 0.084 0.000 1.712 233 M HN 0.213 nan 8.290 nan 0.000 0.462 234 K N 3.225 123.693 120.400 0.113 0.000 2.307 234 K HA 0.603 4.923 4.320 -0.000 0.000 0.263 234 K C -1.227 175.432 176.600 0.098 0.000 0.973 234 K CA -0.299 56.044 56.287 0.093 0.000 0.846 234 K CB 2.235 34.773 32.500 0.062 0.000 1.100 234 K HN 0.810 nan 8.250 nan 0.000 0.438 235 I N 3.610 124.250 120.570 0.117 0.000 2.291 235 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 235 I C -0.161 176.013 176.117 0.095 0.000 1.050 235 I CA -0.970 60.409 61.300 0.131 0.000 1.245 235 I CB 1.152 39.269 38.000 0.195 0.000 1.405 235 I HN 0.054 nan 8.210 nan 0.000 0.478 236 V N 6.101 126.057 119.914 0.071 0.000 2.370 236 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 236 V C 0.309 176.461 176.094 0.097 0.000 1.029 236 V CA -0.182 62.175 62.300 0.095 0.000 0.870 236 V CB 1.176 33.043 31.823 0.074 0.000 0.984 236 V HN 0.910 nan 8.190 nan 0.000 0.451 237 S N 4.395 120.180 115.700 0.141 0.000 2.840 237 S HA 0.557 5.027 4.470 -0.000 0.000 0.307 237 S C 0.475 175.151 174.600 0.126 0.000 1.180 237 S CA -0.950 57.310 58.200 0.100 0.000 0.846 237 S CB 1.773 65.015 63.200 0.070 0.000 1.233 237 S HN 0.347 nan 8.310 nan 0.000 0.548 238 K N 1.187 121.625 120.400 0.062 0.000 2.148 238 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 238 K C 2.057 178.723 176.600 0.111 0.000 1.050 238 K CA 1.430 57.740 56.287 0.038 0.000 0.942 238 K CB -0.442 32.061 32.500 0.006 0.000 0.724 238 K HN 0.753 nan 8.250 nan 0.000 0.446 239 R N 0.030 120.597 120.500 0.111 0.000 2.236 239 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 239 R C 1.140 177.530 176.300 0.150 0.000 1.036 239 R CA 0.819 56.987 56.100 0.113 0.000 1.001 239 R CB 0.013 30.356 30.300 0.071 0.000 0.896 239 R HN 0.153 nan 8.270 nan 0.000 0.464 240 G N 0.657 109.582 108.800 0.208 0.000 2.373 240 G HA2 0.182 4.142 3.960 -0.000 0.000 0.250 240 G HA3 0.182 4.142 3.960 -0.000 0.000 0.250 240 G C -1.654 173.290 174.900 0.072 0.000 1.304 240 G CA -0.894 44.281 45.100 0.125 0.000 0.948 240 G HN 0.044 nan 8.290 nan 0.000 0.474 241 I N 1.548 122.096 120.570 -0.037 0.000 2.448 241 I HA 0.351 4.521 4.170 -0.000 0.000 0.281 241 I C -0.195 175.928 176.117 0.010 0.000 1.027 241 I CA -0.373 60.918 61.300 -0.015 0.000 1.111 241 I CB 1.772 39.719 38.000 -0.088 0.000 1.236 241 I HN 0.574 nan 8.210 nan 0.000 0.452 242 E N 6.037 126.268 120.200 0.051 0.000 2.227 242 E HA 0.305 4.655 4.350 -0.000 0.000 0.282 242 E C -0.715 175.930 176.600 0.076 0.000 1.015 242 E CA -0.434 56.005 56.400 0.064 0.000 0.823 242 E CB 1.327 31.083 29.700 0.092 0.000 1.081 242 E HN 0.505 nan 8.360 nan 0.000 0.396 243 E N 2.042 122.282 120.200 0.067 0.000 2.242 243 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 243 E C -1.372 175.277 176.600 0.082 0.000 1.002 243 E CA -0.797 55.651 56.400 0.080 0.000 0.841 243 E CB 1.928 31.673 29.700 0.074 0.000 1.109 243 E HN 0.202 nan 8.360 nan 0.000 0.394 244 V N 3.250 123.215 119.914 0.084 0.000 2.697 244 V HA 0.234 4.354 4.120 -0.000 0.000 0.300 244 V C -0.569 175.499 176.094 -0.044 0.000 1.115 244 V CA -0.951 61.379 62.300 0.051 0.000 0.912 244 V CB 1.813 33.707 31.823 0.118 0.000 1.024 244 V HN 0.544 nan 8.190 nan 0.000 0.431 245 K N 3.498 123.821 120.400 -0.129 0.000 2.098 245 K HA 0.865 5.185 4.320 -0.000 0.000 0.258 245 K C -1.707 174.710 176.600 -0.305 0.000 0.973 245 K CA -0.618 55.443 56.287 -0.376 0.000 0.898 245 K CB 1.829 34.131 32.500 -0.329 0.000 1.057 245 K HN 0.497 nan 8.250 nan 0.000 0.447 246 L N 2.400 123.377 121.223 -0.411 0.000 2.545 246 L HA 0.375 4.715 4.340 -0.000 0.000 0.258 246 L C -1.807 174.880 176.870 -0.304 0.000 0.942 246 L CA -0.440 54.202 54.840 -0.330 0.000 0.855 246 L CB 2.089 43.910 42.059 -0.396 0.000 1.374 246 L HN 0.792 nan 8.230 nan 0.000 0.411 247 N N 1.797 120.340 118.700 -0.263 0.000 2.319 247 N HA 0.368 5.108 4.740 -0.000 0.000 0.305 247 N C 0.524 175.930 175.510 -0.173 0.000 1.103 247 N CA -0.212 52.733 53.050 -0.175 0.000 0.815 247 N CB 2.208 40.619 38.487 -0.127 0.000 1.288 247 N HN 0.479 nan 8.380 nan 0.000 0.493 248 V N 2.375 122.265 119.914 -0.040 0.000 2.453 248 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 248 V C 1.910 178.028 176.094 0.040 0.000 1.068 248 V CA 2.992 65.354 62.300 0.102 0.000 1.070 248 V CB -1.047 30.834 31.823 0.096 0.000 0.664 248 V HN 0.979 nan 8.190 nan 0.000 0.461 249 T N -3.320 111.207 114.554 -0.044 0.000 2.962 249 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 249 T C 1.506 176.141 174.700 -0.108 0.000 1.088 249 T CA 1.298 63.365 62.100 -0.054 0.000 1.127 249 T CB -0.604 68.236 68.868 -0.048 0.000 0.883 249 T HN 0.545 nan 8.240 nan 0.000 0.493 250 D N 0.884 121.152 120.400 -0.221 0.000 2.263 250 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 250 D C 1.073 177.192 176.300 -0.301 0.000 0.971 250 D CA 0.732 54.562 54.000 -0.284 0.000 0.867 250 D CB -0.383 40.181 40.800 -0.393 0.000 0.929 250 D HN 0.478 nan 8.370 nan 0.000 0.492 251 F N 0.115 119.992 119.950 -0.122 0.000 2.802 251 F HA 0.193 4.720 4.527 -0.000 0.000 0.300 251 F C 1.952 177.590 175.800 -0.270 0.000 1.168 251 F CA 0.461 58.334 58.000 -0.211 0.000 1.433 251 F CB -0.225 38.533 39.000 -0.404 0.000 1.115 251 F HN -0.009 nan 8.300 nan 0.000 0.582 252 G N 1.089 109.866 108.800 -0.038 0.000 2.137 252 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.237 252 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.237 252 G C 0.008 174.877 174.900 -0.052 0.000 1.002 252 G CA 0.336 45.421 45.100 -0.024 0.000 0.702 252 G HN 0.403 nan 8.290 nan 0.000 0.515 253 I N -0.493 120.027 120.570 -0.084 0.000 3.239 253 I HA 0.689 4.859 4.170 -0.000 0.000 0.314 253 I C 0.187 176.293 176.117 -0.019 0.000 1.126 253 I CA -0.961 60.302 61.300 -0.063 0.000 0.973 253 I CB 2.021 39.931 38.000 -0.151 0.000 1.252 253 I HN 0.059 nan 8.210 nan 0.000 0.463 254 S N 3.263 118.967 115.700 0.006 0.000 2.616 254 S HA 0.466 4.936 4.470 -0.000 0.000 0.277 254 S C -2.493 172.112 174.600 0.009 0.000 1.234 254 S CA -0.891 57.315 58.200 0.010 0.000 1.028 254 S CB 1.132 64.345 63.200 0.023 0.000 0.988 254 S HN 0.336 nan 8.310 nan 0.000 0.522 255 P HA 0.077 nan 4.420 nan 0.000 0.264 255 P C -0.890 176.385 177.300 -0.042 0.000 1.179 255 P CA 0.362 63.449 63.100 -0.022 0.000 0.763 255 P CB 0.173 31.854 31.700 -0.031 0.000 0.806 256 I N 5.081 125.607 120.570 -0.074 0.000 2.353 256 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 256 I C -1.851 174.131 176.117 -0.225 0.000 0.992 256 I CA -2.622 58.590 61.300 -0.147 0.000 1.268 256 I CB 1.435 39.365 38.000 -0.117 0.000 1.387 256 I HN 0.180 nan 8.210 nan 0.000 0.478 257 P HA 0.065 nan 4.420 nan 0.000 0.270 257 P C 0.779 177.925 177.300 -0.258 0.000 1.242 257 P CA 0.151 63.098 63.100 -0.255 0.000 0.768 257 P CB 1.155 32.688 31.700 -0.279 0.000 0.820 258 I N 2.834 123.279 120.570 -0.209 0.000 2.530 258 I HA -0.285 3.885 4.170 -0.000 0.000 0.257 258 I C 1.579 177.589 176.117 -0.178 0.000 1.179 258 I CA 1.496 62.663 61.300 -0.221 0.000 1.440 258 I CB 0.087 37.980 38.000 -0.178 0.000 1.087 258 I HN 0.239 nan 8.210 nan 0.000 0.440 259 E N 0.785 120.899 120.200 -0.143 0.000 2.204 259 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 259 E C 1.650 178.191 176.600 -0.098 0.000 0.990 259 E CA 0.878 57.216 56.400 -0.104 0.000 0.821 259 E CB -0.037 29.613 29.700 -0.084 0.000 0.750 259 E HN 0.321 nan 8.360 nan 0.000 0.477 260 K N -0.072 120.249 120.400 -0.131 0.000 2.487 260 K HA 0.111 4.431 4.320 -0.000 0.000 0.192 260 K C 0.995 177.555 176.600 -0.067 0.000 1.027 260 K CA 0.380 56.617 56.287 -0.083 0.000 1.054 260 K CB 0.401 32.843 32.500 -0.098 0.000 0.824 260 K HN 0.243 nan 8.250 nan 0.000 0.510 261 L N 0.444 121.593 121.223 -0.123 0.000 2.766 261 L HA 0.323 4.663 4.340 -0.000 0.000 0.242 261 L C 0.479 177.311 176.870 -0.064 0.000 1.136 261 L CA -0.186 54.583 54.840 -0.118 0.000 0.933 261 L CB 0.183 42.034 42.059 -0.348 0.000 1.241 261 L HN -0.062 nan 8.230 nan 0.000 0.522 262 I N 0.151 120.685 120.570 -0.059 0.000 2.472 262 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 262 I C -0.150 175.957 176.117 -0.018 0.000 1.016 262 I CA -0.391 60.888 61.300 -0.035 0.000 1.348 262 I CB 1.755 39.731 38.000 -0.041 0.000 1.417 262 I HN -0.255 nan 8.210 nan 0.000 0.521 263 V N 5.211 125.120 119.914 -0.009 0.000 3.019 263 V HA 0.362 4.482 4.120 -0.000 0.000 0.317 263 V C 0.284 176.371 176.094 -0.011 0.000 1.094 263 V CA -0.660 61.634 62.300 -0.010 0.000 1.000 263 V CB 2.088 33.906 31.823 -0.007 0.000 1.060 263 V HN 0.740 nan 8.190 nan 0.000 0.443 264 N N 0.645 119.337 118.700 -0.013 0.000 2.159 264 N HA 0.166 4.906 4.740 -0.000 0.000 0.217 264 N C -0.024 175.479 175.510 -0.011 0.000 1.223 264 N CA 0.446 53.489 53.050 -0.011 0.000 0.896 264 N CB 1.256 39.736 38.487 -0.011 0.000 1.064 264 N HN 0.805 nan 8.380 nan 0.000 0.518 265 S N -1.682 114.009 115.700 -0.014 0.000 2.643 265 S HA 0.573 5.043 4.470 -0.000 0.000 0.266 265 S C 0.500 175.087 174.600 -0.022 0.000 1.130 265 S CA -0.252 57.939 58.200 -0.015 0.000 0.817 265 S CB 1.052 64.243 63.200 -0.014 0.000 1.107 265 S HN -0.045 nan 8.310 nan 0.000 0.471 266 A N 0.675 123.480 122.820 -0.025 0.000 1.898 266 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 266 A C 1.949 179.508 177.584 -0.042 0.000 1.181 266 A CA 1.908 53.923 52.037 -0.036 0.000 0.620 266 A CB -1.169 17.807 19.000 -0.040 0.000 0.819 266 A HN 0.949 nan 8.150 nan 0.000 0.442 267 E N -0.287 119.893 120.200 -0.034 0.000 2.047 267 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 267 E C 1.723 178.300 176.600 -0.038 0.000 0.987 267 E CA 1.361 57.739 56.400 -0.035 0.000 0.799 267 E CB -0.202 29.482 29.700 -0.026 0.000 0.752 267 E HN 0.537 nan 8.360 nan 0.000 0.449 268 D N -0.133 120.248 120.400 -0.031 0.000 2.116 268 D HA -0.187 4.452 4.640 -0.000 0.000 0.193 268 D C 2.012 178.288 176.300 -0.040 0.000 0.998 268 D CA 1.618 55.599 54.000 -0.031 0.000 0.836 268 D CB -0.385 40.401 40.800 -0.023 0.000 0.951 268 D HN 0.110 nan 8.370 nan 0.000 0.449 269 S N -1.075 114.600 115.700 -0.042 0.000 2.356 269 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 269 S C 2.095 176.645 174.600 -0.083 0.000 1.032 269 S CA 1.643 59.812 58.200 -0.052 0.000 1.005 269 S CB -0.607 62.566 63.200 -0.045 0.000 0.867 269 S HN 0.391 nan 8.310 nan 0.000 0.449 270 A N 1.216 123.987 122.820 -0.083 0.000 1.933 270 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 270 A C 2.101 179.618 177.584 -0.112 0.000 1.175 270 A CA 1.521 53.496 52.037 -0.103 0.000 0.628 270 A CB -0.726 18.227 19.000 -0.077 0.000 0.814 270 A HN 0.642 nan 8.150 nan 0.000 0.444 271 I N -0.593 119.928 120.570 -0.081 0.000 2.202 271 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 271 I C 2.348 178.409 176.117 -0.093 0.000 1.091 271 I CA 1.139 62.395 61.300 -0.073 0.000 1.368 271 I CB -0.279 37.693 38.000 -0.047 0.000 1.058 271 I HN 0.175 nan 8.210 nan 0.000 0.410 272 K N 1.004 121.352 120.400 -0.087 0.000 2.044 272 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 272 K C 2.056 178.561 176.600 -0.158 0.000 1.049 272 K CA 1.692 57.928 56.287 -0.085 0.000 0.927 272 K CB -0.599 31.868 32.500 -0.054 0.000 0.713 272 K HN 0.373 nan 8.250 nan 0.000 0.443 273 I N 0.814 121.238 120.570 -0.244 0.000 2.179 273 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 273 I C 2.376 178.067 176.117 -0.711 0.000 1.088 273 I CA 0.979 61.980 61.300 -0.499 0.000 1.357 273 I CB -0.380 37.307 38.000 -0.522 0.000 1.051 273 I HN -0.142 nan 8.210 nan 0.000 0.409 274 V N 0.865 120.529 119.914 -0.417 0.000 2.407 274 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 274 V C 2.535 178.573 176.094 -0.093 0.000 1.055 274 V CA 1.768 63.935 62.300 -0.221 0.000 1.049 274 V CB -0.831 30.945 31.823 -0.080 0.000 0.662 274 V HN 0.375 nan 8.190 nan 0.000 0.455 275 R N 0.365 120.807 120.500 -0.097 0.000 2.081 275 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 275 R C 2.472 178.762 176.300 -0.017 0.000 1.131 275 R CA 1.478 57.555 56.100 -0.038 0.000 0.960 275 R CB -0.647 29.630 30.300 -0.039 0.000 0.856 275 R HN 0.532 nan 8.270 nan 0.000 0.436 276 A N 0.925 123.705 122.820 -0.068 0.000 1.902 276 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 276 A C 2.018 179.698 177.584 0.160 0.000 1.181 276 A CA 1.163 53.200 52.037 -0.000 0.000 0.623 276 A CB -0.768 18.193 19.000 -0.065 0.000 0.818 276 A HN 0.295 nan 8.150 nan 0.000 0.443 277 F N -0.486 119.452 119.950 -0.020 0.000 2.293 277 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 277 F C 1.809 177.596 175.800 -0.022 0.000 1.086 277 F CA 0.340 58.325 58.000 -0.026 0.000 1.375 277 F CB -0.111 38.869 39.000 -0.032 0.000 1.045 277 F HN 0.128 nan 8.300 nan 0.000 0.516 278 L N -0.415 120.909 121.223 0.169 0.000 2.554 278 L HA 0.138 4.478 4.340 -0.000 0.000 0.226 278 L C 1.732 178.634 176.870 0.054 0.000 1.137 278 L CA 0.698 55.589 54.840 0.085 0.000 0.863 278 L CB -0.586 41.505 42.059 0.053 0.000 0.985 278 L HN 0.355 nan 8.230 nan 0.000 0.451 279 G N 0.379 109.214 108.800 0.059 0.000 2.143 279 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.249 279 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.249 279 G C 0.753 175.660 174.900 0.012 0.000 0.981 279 G CA 0.257 45.376 45.100 0.032 0.000 0.665 279 G HN 0.402 nan 8.290 nan 0.000 0.528 280 K N 0.038 120.445 120.400 0.011 0.000 2.410 280 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 280 K C -0.052 176.538 176.600 -0.016 0.000 1.023 280 K CA 0.281 56.566 56.287 -0.004 0.000 1.149 280 K CB 0.485 32.984 32.500 -0.001 0.000 0.859 280 K HN 0.218 nan 8.250 nan 0.000 0.514 281 D N 0.933 121.323 120.400 -0.018 0.000 2.634 281 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 281 D C 0.407 176.690 176.300 -0.029 0.000 1.323 281 D CA -0.014 53.970 54.000 -0.027 0.000 0.884 281 D CB 0.421 41.216 40.800 -0.007 0.000 1.496 281 D HN 0.205 nan 8.370 nan 0.000 0.525 282 E N 0.798 120.941 120.200 -0.096 0.000 2.204 282 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 282 E C 0.892 177.472 176.600 -0.032 0.000 0.989 282 E CA 0.729 57.080 56.400 -0.082 0.000 0.824 282 E CB -0.017 29.605 29.700 -0.129 0.000 0.756 282 E HN 0.422 nan 8.360 nan 0.000 0.477 283 H N 0.831 119.924 119.070 0.039 0.000 2.326 283 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 283 H C 2.372 177.742 175.328 0.069 0.000 1.081 283 H CA 1.340 57.410 56.048 0.035 0.000 1.334 283 H CB -0.231 29.530 29.762 -0.001 0.000 1.385 283 H HN 0.074 nan 8.280 nan 0.000 0.504 284 V N 1.198 121.223 119.914 0.186 0.000 2.427 284 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 284 V C 2.744 178.935 176.094 0.162 0.000 1.051 284 V CA 1.417 63.819 62.300 0.170 0.000 1.048 284 V CB -0.981 30.891 31.823 0.082 0.000 0.666 284 V HN 0.453 nan 8.190 nan 0.000 0.456 285 A N -0.299 122.590 122.820 0.116 0.000 1.933 285 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 285 A C 2.161 179.827 177.584 0.137 0.000 1.175 285 A CA 1.846 53.948 52.037 0.108 0.000 0.628 285 A CB -0.418 18.631 19.000 0.081 0.000 0.814 285 A HN 0.619 nan 8.150 nan 0.000 0.444 286 E N -1.371 118.941 120.200 0.188 0.000 2.077 286 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 286 E C 1.768 178.518 176.600 0.251 0.000 0.989 286 E CA 1.163 57.719 56.400 0.260 0.000 0.800 286 E CB -0.268 29.573 29.700 0.235 0.000 0.746 286 E HN 0.628 nan 8.360 nan 0.000 0.452 287 F N 1.486 121.461 119.950 0.042 0.000 2.134 287 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 287 F C 1.896 177.685 175.800 -0.018 0.000 1.097 287 F CA 1.167 59.162 58.000 -0.008 0.000 1.264 287 F CB -0.307 38.691 39.000 -0.004 0.000 1.001 287 F HN -0.064 nan 8.300 nan 0.000 0.479 288 I N -0.033 120.529 120.570 -0.013 0.000 2.226 288 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 288 I C 2.398 178.469 176.117 -0.076 0.000 1.100 288 I CA 1.408 62.642 61.300 -0.110 0.000 1.374 288 I CB -0.452 37.555 38.000 0.011 0.000 1.057 288 I HN 0.056 nan 8.210 nan 0.000 0.413 289 K N 0.872 121.268 120.400 -0.007 0.000 2.097 289 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 289 K C 2.087 178.674 176.600 -0.021 0.000 1.050 289 K CA 1.581 57.845 56.287 -0.037 0.000 0.938 289 K CB -0.225 32.184 32.500 -0.151 0.000 0.718 289 K HN 0.444 nan 8.250 nan 0.000 0.442 290 I N -1.174 119.333 120.570 -0.104 0.000 2.394 290 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 290 I C 1.718 177.560 176.117 -0.458 0.000 1.136 290 I CA 1.361 62.272 61.300 -0.648 0.000 1.425 290 I CB -0.324 37.105 38.000 -0.952 0.000 1.079 290 I HN 0.079 nan 8.210 nan 0.000 0.425 291 N N 1.268 119.812 118.700 -0.259 0.000 2.135 291 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 291 N C 1.858 177.317 175.510 -0.085 0.000 1.027 291 N CA 2.023 54.966 53.050 -0.180 0.000 0.849 291 N CB -0.208 38.127 38.487 -0.254 0.000 1.002 291 N HN 0.405 nan 8.380 nan 0.000 0.425 292 T N 1.544 116.055 114.554 -0.072 0.000 2.759 292 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 292 T C 2.023 176.740 174.700 0.029 0.000 1.042 292 T CA 1.266 63.356 62.100 -0.016 0.000 1.140 292 T CB -0.273 68.584 68.868 -0.018 0.000 0.864 292 T HN 0.314 nan 8.240 nan 0.000 0.455 293 A N 0.955 123.799 122.820 0.039 0.000 1.908 293 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 293 A C 2.582 180.333 177.584 0.278 0.000 1.181 293 A CA 1.623 53.761 52.037 0.168 0.000 0.627 293 A CB -1.023 18.119 19.000 0.236 0.000 0.818 293 A HN 0.381 nan 8.150 nan 0.000 0.445 294 V N -0.300 119.740 119.914 0.209 0.000 2.358 294 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 294 V C 3.041 179.317 176.094 0.304 0.000 1.047 294 V CA 1.792 64.260 62.300 0.281 0.000 1.035 294 V CB -1.290 30.585 31.823 0.088 0.000 0.658 294 V HN 0.627 nan 8.190 nan 0.000 0.452 295 A N 0.058 122.979 122.820 0.168 0.000 1.883 295 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 295 A C 2.124 179.780 177.584 0.121 0.000 1.186 295 A CA 1.760 53.876 52.037 0.131 0.000 0.624 295 A CB -0.635 18.410 19.000 0.075 0.000 0.822 295 A HN 0.385 nan 8.150 nan 0.000 0.444 296 L N -1.667 119.610 121.223 0.090 0.000 2.081 296 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 296 L C 2.282 179.199 176.870 0.078 0.000 1.080 296 L CA 1.756 56.594 54.840 -0.002 0.000 0.754 296 L CB -1.551 40.449 42.059 -0.099 0.000 0.893 296 L HN 0.547 nan 8.230 nan 0.000 0.433 297 F N 0.297 120.300 119.950 0.089 0.000 2.234 297 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 297 F C 2.270 178.134 175.800 0.107 0.000 1.087 297 F CA 1.087 59.157 58.000 0.117 0.000 1.340 297 F CB -0.213 38.953 39.000 0.276 0.000 1.031 297 F HN 0.052 nan 8.300 nan 0.000 0.500 298 A N 0.143 123.020 122.820 0.095 0.000 1.969 298 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 298 A C 2.056 179.652 177.584 0.021 0.000 1.169 298 A CA 1.300 53.356 52.037 0.031 0.000 0.635 298 A CB -1.005 18.083 19.000 0.148 0.000 0.810 298 A HN 0.440 nan 8.150 nan 0.000 0.445 299 L N -0.522 120.697 121.223 -0.008 0.000 2.599 299 L HA 0.018 4.358 4.340 -0.000 0.000 0.230 299 L C -0.139 176.661 176.870 -0.116 0.000 1.141 299 L CA 0.113 54.909 54.840 -0.073 0.000 0.877 299 L CB -0.346 41.642 42.059 -0.118 0.000 1.009 299 L HN 0.316 nan 8.230 nan 0.000 0.447 300 D N -0.117 120.184 120.400 -0.164 0.000 2.837 300 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 300 D C 1.262 177.495 176.300 -0.112 0.000 1.152 300 D CA 0.434 54.320 54.000 -0.190 0.000 0.736 300 D CB -0.377 40.339 40.800 -0.140 0.000 1.084 300 D HN 0.247 nan 8.370 nan 0.000 0.429 301 R N -0.313 120.119 120.500 -0.113 0.000 2.240 301 R HA 0.071 4.411 4.340 -0.000 0.000 0.203 301 R C 0.971 177.237 176.300 -0.057 0.000 1.011 301 R CA 0.611 56.641 56.100 -0.118 0.000 1.007 301 R CB 0.335 30.474 30.300 -0.268 0.000 0.911 301 R HN 0.379 nan 8.270 nan 0.000 0.468 302 V N -5.321 114.595 119.914 0.004 0.000 3.007 302 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 302 V C 0.906 177.099 176.094 0.164 0.000 1.120 302 V CA -0.660 61.707 62.300 0.111 0.000 0.980 302 V CB 1.656 33.571 31.823 0.155 0.000 1.033 302 V HN -0.015 nan 8.190 nan 0.000 0.429 303 G N 0.878 109.766 108.800 0.148 0.000 2.551 303 G HA2 0.293 4.253 3.960 -0.000 0.000 0.216 303 G HA3 0.293 4.253 3.960 -0.000 0.000 0.216 303 G C 0.209 175.193 174.900 0.140 0.000 1.137 303 G CA 0.979 46.164 45.100 0.142 0.000 0.798 303 G HN 1.143 nan 8.290 nan 0.000 0.536 304 D N -2.080 118.355 120.400 0.058 0.000 2.622 304 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 304 D C 0.452 176.677 176.300 -0.125 0.000 1.246 304 D CA -0.917 52.934 54.000 -0.248 0.000 0.795 304 D CB 0.016 40.690 40.800 -0.210 0.000 1.369 304 D HN 0.008 nan 8.370 nan 0.000 0.425 305 F N -0.125 119.754 119.950 -0.118 0.000 2.161 305 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 305 F C 2.670 178.591 175.800 0.200 0.000 1.089 305 F CA 0.984 58.997 58.000 0.022 0.000 1.282 305 F CB -0.143 38.737 39.000 -0.200 0.000 1.010 305 F HN 0.244 nan 8.300 nan 0.000 0.485 306 R N 0.986 121.640 120.500 0.257 0.000 2.075 306 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 306 R C 1.996 178.469 176.300 0.288 0.000 1.126 306 R CA 1.605 57.862 56.100 0.262 0.000 0.963 306 R CB -0.578 29.799 30.300 0.128 0.000 0.858 306 R HN 0.335 nan 8.270 nan 0.000 0.435 307 E N -1.110 119.222 120.200 0.220 0.000 2.072 307 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 307 E C 1.755 178.524 176.600 0.282 0.000 0.985 307 E CA 1.228 57.760 56.400 0.220 0.000 0.801 307 E CB -0.341 29.467 29.700 0.180 0.000 0.750 307 E HN 0.544 nan 8.360 nan 0.000 0.452 308 G N 0.067 109.050 108.800 0.306 0.000 2.440 308 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 308 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 308 G C 1.376 176.448 174.900 0.287 0.000 1.154 308 G CA 1.008 46.285 45.100 0.295 0.000 0.767 308 G HN 0.377 nan 8.290 nan 0.000 0.552 309 Y N 1.309 121.744 120.300 0.225 0.000 2.181 309 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 309 Y C 2.741 178.689 175.900 0.080 0.000 1.146 309 Y CA 2.034 60.212 58.100 0.131 0.000 1.164 309 Y CB -0.065 38.510 38.460 0.192 0.000 0.982 309 Y HN 0.353 nan 8.280 nan 0.000 0.515 310 E N -1.279 118.993 120.200 0.120 0.000 2.072 310 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 310 E C 1.915 178.419 176.600 -0.161 0.000 0.985 310 E CA 1.364 57.732 56.400 -0.053 0.000 0.801 310 E CB -0.443 29.302 29.700 0.074 0.000 0.750 310 E HN 0.648 nan 8.360 nan 0.000 0.452 311 Y N 0.755 121.004 120.300 -0.085 0.000 2.145 311 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 311 Y C 2.262 178.086 175.900 -0.126 0.000 1.145 311 Y CA 1.274 59.351 58.100 -0.039 0.000 1.148 311 Y CB -0.070 38.418 38.460 0.047 0.000 0.981 311 Y HN 0.052 nan 8.280 nan 0.000 0.507 312 A N -0.476 122.408 122.820 0.106 0.000 2.076 312 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 312 A C 1.927 179.405 177.584 -0.176 0.000 1.160 312 A CA 1.857 53.880 52.037 -0.023 0.000 0.653 312 A CB -0.708 18.232 19.000 -0.100 0.000 0.801 312 A HN 0.559 nan 8.150 nan 0.000 0.455 313 D N -1.353 118.830 120.400 -0.361 0.000 2.269 313 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 313 D C 1.363 177.484 176.300 -0.297 0.000 0.963 313 D CA 0.862 54.623 54.000 -0.399 0.000 0.864 313 D CB -0.083 40.409 40.800 -0.513 0.000 0.936 313 D HN 0.580 nan 8.370 nan 0.000 0.505 314 H N -0.194 118.817 119.070 -0.097 0.000 2.465 314 H HA 0.098 4.654 4.556 -0.000 0.000 0.289 314 H C 2.353 177.629 175.328 -0.086 0.000 1.022 314 H CA 0.227 56.213 56.048 -0.104 0.000 1.340 314 H CB 0.030 29.698 29.762 -0.156 0.000 1.437 314 H HN 0.191 nan 8.280 nan 0.000 0.539 315 L N 0.233 121.475 121.223 0.033 0.000 2.056 315 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 315 L C 2.543 179.359 176.870 -0.091 0.000 1.078 315 L CA 0.870 55.710 54.840 0.000 0.000 0.749 315 L CB -0.323 41.767 42.059 0.052 0.000 0.901 315 L HN 0.139 nan 8.230 nan 0.000 0.433 316 I N 0.203 120.714 120.570 -0.098 0.000 2.423 316 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 316 I C 2.207 178.230 176.117 -0.155 0.000 1.151 316 I CA 1.373 62.588 61.300 -0.141 0.000 1.421 316 I CB 0.022 38.002 38.000 -0.033 0.000 1.079 316 I HN 0.358 nan 8.210 nan 0.000 0.431 317 E N 0.287 120.435 120.200 -0.087 0.000 2.274 317 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 317 E C 1.576 178.119 176.600 -0.095 0.000 0.996 317 E CA 0.852 57.215 56.400 -0.062 0.000 0.840 317 E CB 0.111 29.802 29.700 -0.014 0.000 0.772 317 E HN 0.403 nan 8.360 nan 0.000 0.491 318 K N -0.229 120.095 120.400 -0.127 0.000 2.354 318 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 318 K C 1.832 178.301 176.600 -0.218 0.000 1.038 318 K CA 0.030 56.239 56.287 -0.131 0.000 1.052 318 K CB 0.523 32.968 32.500 -0.091 0.000 0.861 318 K HN -0.142 nan 8.250 nan 0.000 0.535 319 S N 1.266 116.739 115.700 -0.378 0.000 2.387 319 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 319 S C 1.626 175.878 174.600 -0.581 0.000 1.035 319 S CA 1.221 59.027 58.200 -0.656 0.000 1.014 319 S CB -0.229 62.163 63.200 -1.345 0.000 0.836 319 S HN 0.223 nan 8.310 nan 0.000 0.466 320 L N 2.155 123.142 121.223 -0.392 0.000 2.083 320 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 320 L C 1.623 178.448 176.870 -0.075 0.000 1.083 320 L CA 1.811 56.594 54.840 -0.095 0.000 0.752 320 L CB -0.789 41.288 42.059 0.030 0.000 0.899 320 L HN 0.125 nan 8.230 nan 0.000 0.433 321 D N -0.340 120.003 120.400 -0.096 0.000 2.084 321 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 321 D C 2.088 178.346 176.300 -0.070 0.000 0.990 321 D CA 1.310 55.272 54.000 -0.064 0.000 0.826 321 D CB 0.015 40.779 40.800 -0.060 0.000 0.971 321 D HN 0.184 nan 8.370 nan 0.000 0.453 322 K N 0.938 121.274 120.400 -0.107 0.000 2.063 322 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 322 K C 2.028 178.568 176.600 -0.100 0.000 1.048 322 K CA 0.597 56.824 56.287 -0.101 0.000 0.928 322 K CB -0.660 31.758 32.500 -0.136 0.000 0.713 322 K HN 0.035 nan 8.250 nan 0.000 0.442 323 L N 1.139 122.294 121.223 -0.114 0.000 2.083 323 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 323 L C 1.867 178.723 176.870 -0.022 0.000 1.083 323 L CA 1.791 56.589 54.840 -0.070 0.000 0.752 323 L CB -0.885 41.189 42.059 0.024 0.000 0.899 323 L HN 0.334 nan 8.230 nan 0.000 0.433 324 N N 0.173 118.864 118.700 -0.016 0.000 2.106 324 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 324 N C 1.786 177.296 175.510 -0.001 0.000 1.029 324 N CA 1.657 54.705 53.050 -0.002 0.000 0.848 324 N CB -0.003 38.481 38.487 -0.005 0.000 1.007 324 N HN 0.735 nan 8.380 nan 0.000 0.423 325 E N 0.543 120.738 120.200 -0.008 0.000 2.110 325 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 325 E C 2.140 178.754 176.600 0.023 0.000 0.988 325 E CA 1.000 57.402 56.400 0.004 0.000 0.804 325 E CB -0.428 29.273 29.700 0.002 0.000 0.745 325 E HN 0.366 nan 8.360 nan 0.000 0.458 326 I N 0.888 121.473 120.570 0.025 0.000 2.179 326 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 326 I C 2.554 178.731 176.117 0.099 0.000 1.088 326 I CA 1.230 62.580 61.300 0.083 0.000 1.357 326 I CB -0.206 37.807 38.000 0.021 0.000 1.051 326 I HN 0.194 nan 8.210 nan 0.000 0.409 327 I N 0.472 121.086 120.570 0.074 0.000 2.315 327 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 327 I C 2.732 178.839 176.117 -0.016 0.000 1.117 327 I CA 1.486 62.812 61.300 0.043 0.000 1.404 327 I CB -0.307 37.726 38.000 0.056 0.000 1.071 327 I HN 0.314 nan 8.210 nan 0.000 0.419 328 S N 0.613 116.312 115.700 -0.002 0.000 2.399 328 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 328 S C 2.008 176.597 174.600 -0.019 0.000 1.022 328 S CA 0.969 59.162 58.200 -0.011 0.000 0.983 328 S CB -0.437 62.761 63.200 -0.003 0.000 0.803 328 S HN 0.459 nan 8.310 nan 0.000 0.480 329 M N 0.906 120.499 119.600 -0.012 0.000 2.558 329 M HA 0.219 4.699 4.480 -0.000 0.000 0.255 329 M C 0.103 176.373 176.300 -0.051 0.000 1.113 329 M CA 0.578 55.870 55.300 -0.013 0.000 1.097 329 M CB 0.047 32.658 32.600 0.019 0.000 1.426 329 M HN 0.408 nan 8.290 nan 0.000 0.488 330 N N 0.662 119.294 118.700 -0.113 0.000 2.785 330 N HA 0.380 5.120 4.740 -0.000 0.000 0.224 330 N C -0.696 174.615 175.510 -0.333 0.000 1.448 330 N CA 0.330 53.241 53.050 -0.232 0.000 0.748 330 N CB 0.695 38.988 38.487 -0.322 0.000 1.385 330 N HN 0.331 nan 8.380 nan 0.000 0.538 331 G N 0.508 109.200 108.800 -0.180 0.000 2.439 331 G HA2 0.108 4.068 3.960 -0.000 0.000 0.186 331 G HA3 0.108 4.068 3.960 -0.000 0.000 0.186 331 G C -2.129 172.731 174.900 -0.068 0.000 1.260 331 G CA -0.561 44.456 45.100 -0.138 0.000 1.020 331 G HN 0.251 nan 8.290 nan 0.000 0.470 332 D N 0.763 121.138 120.400 -0.041 0.000 2.421 332 D HA 0.427 5.067 4.640 -0.000 0.000 0.254 332 D C 1.725 178.018 176.300 -0.011 0.000 1.238 332 D CA 0.129 54.115 54.000 -0.023 0.000 0.919 332 D CB 1.285 42.074 40.800 -0.018 0.000 1.152 332 D HN 0.809 nan 8.370 nan 0.000 0.552 333 V N 1.947 121.856 119.914 -0.009 0.000 2.867 333 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 333 V C 2.086 178.180 176.094 -0.001 0.000 1.099 333 V CA 2.014 64.313 62.300 -0.002 0.000 1.122 333 V CB -1.518 30.304 31.823 -0.002 0.000 0.708 333 V HN 0.638 nan 8.190 nan 0.000 0.490 334 T N -1.924 112.628 114.554 -0.004 0.000 2.985 334 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 334 T C 1.846 176.544 174.700 -0.003 0.000 1.076 334 T CA 1.518 63.616 62.100 -0.003 0.000 1.135 334 T CB -0.313 68.552 68.868 -0.005 0.000 0.890 334 T HN 0.556 nan 8.240 nan 0.000 0.480 335 K N 0.012 120.409 120.400 -0.004 0.000 2.167 335 K HA 0.116 4.435 4.320 -0.000 0.000 0.203 335 K C 2.156 178.755 176.600 -0.003 0.000 1.052 335 K CA 0.704 56.989 56.287 -0.004 0.000 0.956 335 K CB -0.222 32.275 32.500 -0.005 0.000 0.735 335 K HN 0.321 nan 8.250 nan 0.000 0.451 336 L N 1.611 122.835 121.223 0.002 0.000 2.027 336 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 336 L C 1.602 178.474 176.870 0.004 0.000 1.074 336 L CA 1.823 56.666 54.840 0.005 0.000 0.745 336 L CB -0.261 41.806 42.059 0.013 0.000 0.898 336 L HN -0.025 nan 8.230 nan 0.000 0.433 337 K N -0.750 119.652 120.400 0.003 0.000 2.280 337 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 337 K C 1.922 178.521 176.600 -0.000 0.000 1.047 337 K CA 1.614 57.903 56.287 0.003 0.000 0.942 337 K CB -0.375 32.126 32.500 0.002 0.000 0.739 337 K HN 0.692 nan 8.250 nan 0.000 0.457 338 T N -0.414 114.138 114.554 -0.003 0.000 2.857 338 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 338 T C 1.856 176.552 174.700 -0.007 0.000 1.048 338 T CA 0.500 62.598 62.100 -0.005 0.000 1.139 338 T CB -0.091 68.774 68.868 -0.006 0.000 0.874 338 T HN -0.072 nan 8.240 nan 0.000 0.455 339 I N 1.630 122.194 120.570 -0.009 0.000 2.286 339 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 339 I C 2.704 178.814 176.117 -0.012 0.000 1.115 339 I CA 0.743 62.034 61.300 -0.015 0.000 1.392 339 I CB -1.256 36.732 38.000 -0.019 0.000 1.065 339 I HN 0.195 nan 8.210 nan 0.000 0.418 340 V N 0.480 120.392 119.914 -0.003 0.000 2.343 340 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 340 V C 2.675 178.769 176.094 -0.001 0.000 1.051 340 V CA 1.214 63.515 62.300 0.003 0.000 1.036 340 V CB -0.585 31.244 31.823 0.011 0.000 0.654 340 V HN 0.183 nan 8.190 nan 0.000 0.451 341 V N -0.154 119.759 119.914 -0.002 0.000 2.343 341 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 341 V C 2.416 178.506 176.094 -0.005 0.000 1.051 341 V CA 1.942 64.240 62.300 -0.003 0.000 1.036 341 V CB -0.678 31.143 31.823 -0.003 0.000 0.654 341 V HN 0.548 nan 8.190 nan 0.000 0.451 342 K N -0.203 120.192 120.400 -0.008 0.000 2.211 342 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 342 K C 1.194 177.786 176.600 -0.012 0.000 1.050 342 K CA 0.531 56.812 56.287 -0.011 0.000 0.945 342 K CB -0.055 32.436 32.500 -0.014 0.000 0.732 342 K HN 0.403 nan 8.250 nan 0.000 0.451 343 S N 0.000 115.692 115.700 -0.013 0.000 2.498 343 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 343 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 343 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517